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|
Program HP v.6.5 starts on 16Apr2020 at 12:27:46
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
Fft bands division: nmany = 1
=--------------------------------------------------------------------------=
Calculation of Hubbard parameters from DFPT; please cite this program as
I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
=--------------------------------------------------------------------------=
Reading xml data from directory:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/LiCoO2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 28 3658 1285 218
Max 190 95 29 3660 1286 219
Sum 1517 755 229 29271 10281 1749
Check: negative core charge= -0.000097
Reading collected, re-writing distributed wavefunctions
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 (a.u.)
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
kinetic-energy cut-off = 50.00 (Ry)
charge density cut-off = 400.00 (Ry)
conv. thresh. for NSCF = 1.0E-11
conv. thresh. for chi = 1.0E-08
Input Hubbard parameters (in eV):
V ( 1, 1) = 0.0000
V ( 2, 2) = 0.0000
V ( 3, 3) = 0.0000
V ( 4, 4) = 0.0000
celldm(1) = 9.37050 celldm(2) = 0.00000 celldm(3) = 0.00000
celldm(4) = 0.83874 celldm(5) = 0.00000 celldm(6) = 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.2840 -0.1639 0.9447 )
a(2) = ( 0.0000 0.3279 0.9447 )
a(3) = ( -0.2840 -0.1639 0.9447 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.7608 -1.0166 0.3528 )
b(2) = ( 0.0000 2.0333 0.3528 )
b(3) = ( -1.7608 -1.0166 0.3528 )
Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
3 O 16.0000 tau( 3) = ( 0.00000 -0.00000 2.09589 )
4 Li 7.0000 tau( 4) = ( 0.00000 -0.00000 1.41708 )
List of 2 atoms which will be perturbed (one at a time):
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
=====================================================================
PERTURBED ATOM # 1
site n. atom mass positions (alat units)
1 Co 59.0000 tau( 1) = ( 0.00000 0.00000 0.00000 )
=====================================================================
The perturbed atom has a type which is unique!
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
N xq(1) xq(2) xq(3) wq
1 0.000000000 0.000000000 0.000000000 0.125000000
2 0.880423607 0.508312806 -0.176419367 0.375000000
3 0.880423607 -0.508312806 -0.352838734 0.375000000
4 0.000000000 0.000000000 -0.529258101 0.125000000
=-------------------------------------------------------------=
Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
=-------------------------------------------------------------=
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 12
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 13 identity
cryst. s(13) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 4
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k ( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k ( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( -0.0000000 -0.0000000 -0.5000000), wk = 0.7500000
k ( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
k ( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 0.96s CPU 0.98s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
chi: 1 -0.2610006412
chi: 2 0.1273449552
chi: 3 0.1273449552
Average number of iter. to solve lin. system: 26.2
Total CPU time : 1.6 s
atom # 1 q point # 1 iter # 2
chi: 1 0.1092990252 residue: 0.3702996664
chi: 2 -0.0687959336 residue: 0.1961408887
chi: 3 -0.0687959336 residue: 0.1961408887
Average number of iter. to solve lin. system: 14.8
Total CPU time : 2.1 s
atom # 1 q point # 1 iter # 3
chi: 1 -0.0928690949 residue: 0.2021681201
chi: 2 0.0381107073 residue: 0.1069066408
chi: 3 0.0381107073 residue: 0.1069066408
Average number of iter. to solve lin. system: 15.5
Total CPU time : 2.6 s
atom # 1 q point # 1 iter # 4
chi: 1 -0.0884922094 residue: 0.0043768855
chi: 2 0.0358488637 residue: 0.0022618436
chi: 3 0.0358488637 residue: 0.0022618436
Average number of iter. to solve lin. system: 16.8
Total CPU time : 3.1 s
atom # 1 q point # 1 iter # 5
chi: 1 -0.0859942180 residue: 0.0024979913
chi: 2 0.0346605436 residue: 0.0011883201
chi: 3 0.0346605436 residue: 0.0011883201
Average number of iter. to solve lin. system: 17.5
Total CPU time : 3.6 s
atom # 1 q point # 1 iter # 6
chi: 1 -0.0861659906 residue: 0.0001717725
chi: 2 0.0348128413 residue: 0.0001522977
chi: 3 0.0348128413 residue: 0.0001522977
Average number of iter. to solve lin. system: 17.8
Total CPU time : 4.2 s
atom # 1 q point # 1 iter # 7
chi: 1 -0.0861590042 residue: 0.0000069864
chi: 2 0.0348025867 residue: 0.0000102545
chi: 3 0.0348025867 residue: 0.0000102545
Average number of iter. to solve lin. system: 18.0
Total CPU time : 4.7 s
atom # 1 q point # 1 iter # 8
chi: 1 -0.0861446088 residue: 0.0000143953
chi: 2 0.0347952669 residue: 0.0000073199
chi: 3 0.0347952669 residue: 0.0000073199
Average number of iter. to solve lin. system: 17.8
Total CPU time : 5.2 s
atom # 1 q point # 1 iter # 9
chi: 1 -0.0861539085 residue: 0.0000092996
chi: 2 0.0348005510 residue: 0.0000052842
chi: 3 0.0348005510 residue: 0.0000052842
Average number of iter. to solve lin. system: 18.0
Total CPU time : 5.8 s
atom # 1 q point # 1 iter # 10
chi: 1 -0.0861530681 residue: 0.0000008404
chi: 2 0.0348000732 residue: 0.0000004779
chi: 3 0.0348000732 residue: 0.0000004779
Average number of iter. to solve lin. system: 17.5
Total CPU time : 6.3 s
atom # 1 q point # 1 iter # 11
chi: 1 -0.0861535751 residue: 0.0000005070
chi: 2 0.0348003034 residue: 0.0000002303
chi: 3 0.0348003034 residue: 0.0000002303
Average number of iter. to solve lin. system: 18.8
Total CPU time : 6.8 s
atom # 1 q point # 1 iter # 12
chi: 1 -0.0861528450 residue: 0.0000007301
chi: 2 0.0347999712 residue: 0.0000003323
chi: 3 0.0347999712 residue: 0.0000003323
Average number of iter. to solve lin. system: 17.8
Total CPU time : 7.4 s
atom # 1 q point # 1 iter # 13
chi: 1 -0.0861528962 residue: 0.0000000511
chi: 2 0.0348000302 residue: 0.0000000590
chi: 3 0.0348000302 residue: 0.0000000590
Average number of iter. to solve lin. system: 18.2
Total CPU time : 7.9 s
atom # 1 q point # 1 iter # 14
chi: 1 -0.0861529552 residue: 0.0000000591
chi: 2 0.0348000644 residue: 0.0000000342
chi: 3 0.0348000644 residue: 0.0000000342
Average number of iter. to solve lin. system: 17.5
Total CPU time : 8.4 s
atom # 1 q point # 1 iter # 15
chi: 1 -0.0861529829 residue: 0.0000000277
chi: 2 0.0348000788 residue: 0.0000000144
chi: 3 0.0348000788 residue: 0.0000000144
Average number of iter. to solve lin. system: 18.2
Total CPU time : 9.0 s
atom # 1 q point # 1 iter # 16
chi: 1 -0.0861529629 residue: 0.0000000201
chi: 2 0.0348000682 residue: 0.0000000106
chi: 3 0.0348000682 residue: 0.0000000106
Average number of iter. to solve lin. system: 17.8
Total CPU time : 9.5 s
atom # 1 q point # 1 iter # 17
chi: 1 -0.0861529712 residue: 0.0000000083
chi: 2 0.0348000727 residue: 0.0000000045
chi: 3 0.0348000727 residue: 0.0000000045
Average number of iter. to solve lin. system: 18.2
Total CPU time : 10.0 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 2 = ( 0.8804236 0.5083128 -0.1764194 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 34 3658 1285 276
Max 190 95 35 3660 1286 277
Sum 1517 755 275 29271 10281 2213
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0000000
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.2500000
k( 4) = ( 1.7608472 1.0166256 -0.3528387), wk = 0.0000000
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.5000000
k( 6) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k( 8) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k( 9) = ( 0.8804236 -0.5083128 0.1764194), wk = 0.5000000
k( 10) = ( 1.7608472 0.0000000 0.0000000), wk = 0.0000000
k( 11) = ( 0.8804236 0.5083128 0.3528387), wk = 0.2500000
k( 12) = ( 1.7608472 1.0166256 0.1764194), wk = 0.0000000
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 18.23 MB
Estimated total dynamical RAM > 145.81 MB
Check: negative core charge= -0.000097
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.422
0.000 -0.685 -0.421 -0.311 -0.507
0.422
0.000 0.421 -0.685 -0.507 0.311
0.966
0.000 0.146 0.576 -0.779 -0.198
0.966
-0.000 -0.576 0.146 -0.198 0.779
0.970
-1.000 0.000 0.000 -0.000 -0.000
occupation matrix before diagonalization:
0.970 0.000 0.000 0.000 0.000
0.000 0.614 0.000 -0.000 -0.260
0.000 0.000 0.614 -0.260 0.000
0.000 -0.000 -0.260 0.774 -0.000
0.000 -0.260 0.000 -0.000 0.774
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.238
0.827
-0.000 -0.238 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.237
0.827
-0.000 -0.237 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
atom 1 Tr[ns(na)]= 7.4925485
atom 2 Tr[ns(na)]= 5.0334285
atom 3 Tr[ns(na)]= 5.0334285
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.8
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 1.7608 1.0166-0.3528 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 1.7608 0.0000-0.5293 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.8804 0.5083-0.7057 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804-0.5083 0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 1.7608 0.0000 0.0000 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804 0.5083 0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 1.7608 1.0166 0.1764 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
highest occupied level (ev): 10.8485
Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 4
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 5 identity
cryst. s( 5) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 12
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0000000
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.2500000
k ( 4) = ( 1.7608472 1.0166256 -0.3528387), wk = 0.0000000
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.5000000
k ( 6) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k ( 8) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k ( 9) = ( 0.8804236 -0.5083128 0.1764194), wk = 0.5000000
k ( 10) = ( 1.7608472 0.0000000 0.0000000), wk = 0.0000000
k ( 11) = ( 0.8804236 0.5083128 0.3528387), wk = 0.2500000
k ( 12) = ( 1.7608472 1.0166256 0.1764194), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k ( 4) = ( -0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000
k ( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 8) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 9) = ( 0.5000000 0.0000000 0.0000000), wk = 0.5000000
k ( 10) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 11) = ( 0.5000000 0.5000000 0.0000000), wk = 0.2500000
k ( 12) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 10.87s CPU 11.16s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 2 iter # 1
chi: 1 -0.5693383575
chi: 2 0.0160180125
chi: 3 -0.0160180125
Average number of iter. to solve lin. system: 24.8
Total CPU time : 12.0 s
atom # 1 q point # 2 iter # 2
chi: 1 1.2582867636 residue: 1.8276251211
chi: 2 0.0067306186 residue: 0.0092873939
chi: 3 -0.0067306186 residue: 0.0092873939
Average number of iter. to solve lin. system: 19.3
Total CPU time : 12.7 s
atom # 1 q point # 2 iter # 3
chi: 1 -0.1202567557 residue: 1.3785435193
chi: 2 0.0074473921 residue: 0.0007167736
chi: 3 -0.0074473921 residue: 0.0007167736
Average number of iter. to solve lin. system: 17.5
Total CPU time : 13.4 s
atom # 1 q point # 2 iter # 4
chi: 1 -0.1159512709 residue: 0.0043054848
chi: 2 0.0087934490 residue: 0.0013460569
chi: 3 -0.0087934490 residue: 0.0013460569
Average number of iter. to solve lin. system: 19.0
Total CPU time : 14.0 s
atom # 1 q point # 2 iter # 5
chi: 1 -0.1063450873 residue: 0.0096061836
chi: 2 0.0082651127 residue: 0.0005283363
chi: 3 -0.0082651127 residue: 0.0005283363
Average number of iter. to solve lin. system: 17.8
Total CPU time : 14.7 s
atom # 1 q point # 2 iter # 6
chi: 1 -0.1030474526 residue: 0.0032976347
chi: 2 0.0083103572 residue: 0.0000452445
chi: 3 -0.0083103572 residue: 0.0000452445
Average number of iter. to solve lin. system: 20.8
Total CPU time : 15.5 s
atom # 1 q point # 2 iter # 7
chi: 1 -0.1041429307 residue: 0.0010954781
chi: 2 0.0082667009 residue: 0.0000436563
chi: 3 -0.0082667009 residue: 0.0000436563
Average number of iter. to solve lin. system: 18.5
Total CPU time : 16.1 s
atom # 1 q point # 2 iter # 8
chi: 1 -0.1041515203 residue: 0.0000085897
chi: 2 0.0082561795 residue: 0.0000105214
chi: 3 -0.0082561795 residue: 0.0000105214
Average number of iter. to solve lin. system: 20.8
Total CPU time : 16.9 s
atom # 1 q point # 2 iter # 9
chi: 1 -0.1041196452 residue: 0.0000318752
chi: 2 0.0082540261 residue: 0.0000021534
chi: 3 -0.0082540261 residue: 0.0000021534
Average number of iter. to solve lin. system: 21.0
Total CPU time : 17.6 s
atom # 1 q point # 2 iter # 10
chi: 1 -0.1041297290 residue: 0.0000100838
chi: 2 0.0082551832 residue: 0.0000011571
chi: 3 -0.0082551832 residue: 0.0000011571
Average number of iter. to solve lin. system: 20.8
Total CPU time : 18.4 s
atom # 1 q point # 2 iter # 11
chi: 1 -0.1041306933 residue: 0.0000009644
chi: 2 0.0082556507 residue: 0.0000004675
chi: 3 -0.0082556507 residue: 0.0000004675
Average number of iter. to solve lin. system: 22.3
Total CPU time : 19.1 s
atom # 1 q point # 2 iter # 12
chi: 1 -0.1041302337 residue: 0.0000004597
chi: 2 0.0082556350 residue: 0.0000000157
chi: 3 -0.0082556350 residue: 0.0000000157
Average number of iter. to solve lin. system: 21.8
Total CPU time : 19.9 s
atom # 1 q point # 2 iter # 13
chi: 1 -0.1041307983 residue: 0.0000005646
chi: 2 0.0082556931 residue: 0.0000000581
chi: 3 -0.0082556931 residue: 0.0000000581
Average number of iter. to solve lin. system: 20.5
Total CPU time : 20.7 s
atom # 1 q point # 2 iter # 14
chi: 1 -0.1041306294 residue: 0.0000001689
chi: 2 0.0082556786 residue: 0.0000000145
chi: 3 -0.0082556786 residue: 0.0000000145
Average number of iter. to solve lin. system: 19.8
Total CPU time : 21.4 s
atom # 1 q point # 2 iter # 15
chi: 1 -0.1041306630 residue: 0.0000000336
chi: 2 0.0082556802 residue: 0.0000000016
chi: 3 -0.0082556802 residue: 0.0000000016
Average number of iter. to solve lin. system: 22.0
Total CPU time : 22.2 s
atom # 1 q point # 2 iter # 16
chi: 1 -0.1041306577 residue: 0.0000000053
chi: 2 0.0082556826 residue: 0.0000000025
chi: 3 -0.0082556826 residue: 0.0000000025
Average number of iter. to solve lin. system: 21.2
Total CPU time : 22.9 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 3 = ( 0.8804236 -0.5083128 -0.3528387 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 34 3658 1285 284
Max 190 95 35 3660 1286 285
Sum 1517 755 279 29271 10281 2279
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0000000
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.5000000
k( 4) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.2500000
k( 6) = ( 1.7608472 -1.0166256 -0.7056775), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k( 8) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k( 9) = ( 0.8804236 -0.5083128 0.1764194), wk = 0.2500000
k( 10) = ( 1.7608472 -1.0166256 -0.1764194), wk = 0.0000000
k( 11) = ( 0.8804236 0.5083128 0.3528387), wk = 0.5000000
k( 12) = ( 1.7608472 -0.0000000 0.0000000), wk = 0.0000000
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 18.23 MB
Estimated total dynamical RAM > 145.86 MB
Check: negative core charge= -0.000097
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.422
0.000 -0.685 -0.421 -0.311 -0.507
0.422
0.000 0.421 -0.685 -0.507 0.311
0.966
0.000 0.146 0.576 -0.779 -0.198
0.966
-0.000 -0.576 0.146 -0.198 0.779
0.970
-1.000 0.000 0.000 -0.000 -0.000
occupation matrix before diagonalization:
0.970 0.000 0.000 0.000 0.000
0.000 0.614 0.000 -0.000 -0.260
0.000 0.000 0.614 -0.260 0.000
0.000 -0.000 -0.260 0.774 -0.000
0.000 -0.260 0.000 -0.000 0.774
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.238
0.827
-0.000 -0.238 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.237
0.827
-0.000 -0.237 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
atom 1 Tr[ns(na)]= 7.4925485
atom 2 Tr[ns(na)]= 5.0334285
atom 3 Tr[ns(na)]= 5.0334285
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.8
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 1.7608 0.0000-0.5293 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 1.7608-1.0166-0.7057 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.8804-0.5083-0.8821 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804-0.5083 0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 1.7608-1.0166-0.1764 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.8804 0.5083 0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 1.7608-0.0000 0.0000 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
highest occupied level (ev): 10.8485
Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 4
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 4) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 4) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 5 identity
cryst. s( 5) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 12
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0000000
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.5000000
k ( 4) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.2500000
k ( 6) = ( 1.7608472 -1.0166256 -0.7056775), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k ( 8) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k ( 9) = ( 0.8804236 -0.5083128 0.1764194), wk = 0.2500000
k ( 10) = ( 1.7608472 -1.0166256 -0.1764194), wk = 0.0000000
k ( 11) = ( 0.8804236 0.5083128 0.3528387), wk = 0.5000000
k ( 12) = ( 1.7608472 -0.0000000 0.0000000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.5000000
k ( 4) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 6) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 8) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 9) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000
k ( 10) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 11) = ( 0.5000000 0.5000000 0.0000000), wk = 0.5000000
k ( 12) = ( 0.5000000 -0.0000000 -0.5000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 23.31s CPU 24.05s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 3 iter # 1
chi: 1 -0.5709058181
chi: 2 -0.0157193895
chi: 3 -0.0157193895
Average number of iter. to solve lin. system: 25.0
Total CPU time : 24.9 s
atom # 1 q point # 3 iter # 2
chi: 1 1.2645888127 residue: 1.8354946308
chi: 2 0.0015386600 residue: 0.0172580496
chi: 3 0.0015386600 residue: 0.0172580496
Average number of iter. to solve lin. system: 19.3
Total CPU time : 25.6 s
atom # 1 q point # 3 iter # 3
chi: 1 -0.1227114033 residue: 1.3873002160
chi: 2 -0.0069289984 residue: 0.0084676584
chi: 3 -0.0069289984 residue: 0.0084676584
Average number of iter. to solve lin. system: 17.3
Total CPU time : 26.3 s
atom # 1 q point # 3 iter # 4
chi: 1 -0.1145237017 residue: 0.0081877016
chi: 2 -0.0079176845 residue: 0.0009886861
chi: 3 -0.0079176845 residue: 0.0009886861
Average number of iter. to solve lin. system: 19.2
Total CPU time : 27.0 s
atom # 1 q point # 3 iter # 5
chi: 1 -0.1045010176 residue: 0.0100226841
chi: 2 -0.0074426299 residue: 0.0004750546
chi: 3 -0.0074426299 residue: 0.0004750546
Average number of iter. to solve lin. system: 19.0
Total CPU time : 27.7 s
atom # 1 q point # 3 iter # 6
chi: 1 -0.1030464900 residue: 0.0014545276
chi: 2 -0.0076123312 residue: 0.0001697013
chi: 3 -0.0076123312 residue: 0.0001697013
Average number of iter. to solve lin. system: 22.0
Total CPU time : 28.4 s
atom # 1 q point # 3 iter # 7
chi: 1 -0.1043039758 residue: 0.0012574858
chi: 2 -0.0075858476 residue: 0.0000264836
chi: 3 -0.0075858476 residue: 0.0000264836
Average number of iter. to solve lin. system: 18.0
Total CPU time : 29.1 s
atom # 1 q point # 3 iter # 8
chi: 1 -0.1042586327 residue: 0.0000453431
chi: 2 -0.0075662912 residue: 0.0000195564
chi: 3 -0.0075662912 residue: 0.0000195564
Average number of iter. to solve lin. system: 21.7
Total CPU time : 29.9 s
atom # 1 q point # 3 iter # 9
chi: 1 -0.1042214542 residue: 0.0000371785
chi: 2 -0.0075636008 residue: 0.0000026904
chi: 3 -0.0075636008 residue: 0.0000026904
Average number of iter. to solve lin. system: 19.8
Total CPU time : 30.6 s
atom # 1 q point # 3 iter # 10
chi: 1 -0.1042256181 residue: 0.0000041639
chi: 2 -0.0075652033 residue: 0.0000016025
chi: 3 -0.0075652033 residue: 0.0000016025
Average number of iter. to solve lin. system: 22.0
Total CPU time : 31.4 s
atom # 1 q point # 3 iter # 11
chi: 1 -0.1042269836 residue: 0.0000013656
chi: 2 -0.0075654098 residue: 0.0000002065
chi: 3 -0.0075654098 residue: 0.0000002065
Average number of iter. to solve lin. system: 21.2
Total CPU time : 32.2 s
atom # 1 q point # 3 iter # 12
chi: 1 -0.1042271172 residue: 0.0000001336
chi: 2 -0.0075654276 residue: 0.0000000178
chi: 3 -0.0075654276 residue: 0.0000000178
Average number of iter. to solve lin. system: 22.2
Total CPU time : 32.9 s
atom # 1 q point # 3 iter # 13
chi: 1 -0.1042271447 residue: 0.0000000274
chi: 2 -0.0075654510 residue: 0.0000000235
chi: 3 -0.0075654510 residue: 0.0000000235
Average number of iter. to solve lin. system: 21.8
Total CPU time : 33.7 s
atom # 1 q point # 3 iter # 14
chi: 1 -0.1042270304 residue: 0.0000001143
chi: 2 -0.0075654409 residue: 0.0000000101
chi: 3 -0.0075654409 residue: 0.0000000101
Average number of iter. to solve lin. system: 20.3
Total CPU time : 34.4 s
atom # 1 q point # 3 iter # 15
chi: 1 -0.1042270703 residue: 0.0000000399
chi: 2 -0.0075654401 residue: 0.0000000008
chi: 3 -0.0075654401 residue: 0.0000000008
Average number of iter. to solve lin. system: 19.5
Total CPU time : 35.2 s
atom # 1 q point # 3 iter # 16
chi: 1 -0.1042270382 residue: 0.0000000321
chi: 2 -0.0075654375 residue: 0.0000000026
chi: 3 -0.0075654375 residue: 0.0000000026
Average number of iter. to solve lin. system: 21.3
Total CPU time : 35.9 s
atom # 1 q point # 3 iter # 17
chi: 1 -0.1042270426 residue: 0.0000000044
chi: 2 -0.0075654365 residue: 0.0000000010
chi: 3 -0.0075654365 residue: 0.0000000010
Average number of iter. to solve lin. system: 21.2
Total CPU time : 36.7 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 4 = ( 0.0000000 0.0000000 -0.5292581 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 30 3658 1285 233
Max 190 95 31 3660 1286 234
Sum 1517 755 241 29271 10281 1865
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 18.14 MB
Estimated total dynamical RAM > 145.15 MB
Check: negative core charge= -0.000097
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.422
0.000 -0.685 -0.421 -0.311 -0.507
0.422
0.000 0.421 -0.685 -0.507 0.311
0.966
0.000 0.146 0.576 -0.779 -0.198
0.966
-0.000 -0.576 0.146 -0.198 0.779
0.970
-1.000 0.000 0.000 -0.000 -0.000
occupation matrix before diagonalization:
0.970 0.000 0.000 0.000 0.000
0.000 0.614 0.000 -0.000 -0.260
0.000 0.000 0.614 -0.260 0.000
0.000 -0.000 -0.260 0.774 -0.000
0.000 -0.260 0.000 -0.000 0.774
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.238
0.827
-0.000 -0.238 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.237
0.827
-0.000 -0.237 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
atom 1 Tr[ns(na)]= 7.4925485
atom 2 Tr[ns(na)]= 5.0334285
atom 3 Tr[ns(na)]= 5.0334285
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.5
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804 0.5083-0.7057 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804-0.5083-0.8821 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.0000 0.0000-1.0585 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
highest occupied level (ev): 10.8485
Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 12
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 4) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 4) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,0,0]
cryst. s( 5) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 7) = ( -0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(11) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s(11) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(12) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 13 identity
cryst. s(13) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 8
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k ( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k ( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k ( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
k ( 4) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
k ( 6) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 8) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 36.42s CPU 37.51s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 4 iter # 1
chi: 1 -0.2656579868
chi: 2 -0.1271445855
chi: 3 0.1271445855
Average number of iter. to solve lin. system: 19.2
Total CPU time : 38.0 s
atom # 1 q point # 4 iter # 2
chi: 1 0.1194451580 residue: 0.3851031448
chi: 2 0.0720730833 residue: 0.1992176689
chi: 3 -0.0720730833 residue: 0.1992176689
Average number of iter. to solve lin. system: 14.8
Total CPU time : 38.5 s
atom # 1 q point # 4 iter # 3
chi: 1 -0.0941792889 residue: 0.2136244469
chi: 2 -0.0382340013 residue: 0.1103070846
chi: 3 0.0382340013 residue: 0.1103070846
Average number of iter. to solve lin. system: 14.8
Total CPU time : 39.0 s
atom # 1 q point # 4 iter # 4
chi: 1 -0.0890633933 residue: 0.0051158957
chi: 2 -0.0356256168 residue: 0.0026083845
chi: 3 0.0356256168 residue: 0.0026083845
Average number of iter. to solve lin. system: 15.5
Total CPU time : 39.5 s
atom # 1 q point # 4 iter # 5
chi: 1 -0.0863302457 residue: 0.0027331476
chi: 2 -0.0343122140 residue: 0.0013134028
chi: 3 0.0343122140 residue: 0.0013134028
Average number of iter. to solve lin. system: 16.8
Total CPU time : 40.0 s
atom # 1 q point # 4 iter # 6
chi: 1 -0.0865201904 residue: 0.0001899447
chi: 2 -0.0344846110 residue: 0.0001723970
chi: 3 0.0344846110 residue: 0.0001723970
Average number of iter. to solve lin. system: 17.2
Total CPU time : 40.6 s
atom # 1 q point # 4 iter # 7
chi: 1 -0.0864935327 residue: 0.0000266577
chi: 2 -0.0344631624 residue: 0.0000214486
chi: 3 0.0344631624 residue: 0.0000214486
Average number of iter. to solve lin. system: 17.5
Total CPU time : 41.1 s
atom # 1 q point # 4 iter # 8
chi: 1 -0.0864600907 residue: 0.0000334419
chi: 2 -0.0344453554 residue: 0.0000178070
chi: 3 0.0344453554 residue: 0.0000178070
Average number of iter. to solve lin. system: 17.5
Total CPU time : 41.6 s
atom # 1 q point # 4 iter # 9
chi: 1 -0.0864832330 residue: 0.0000231422
chi: 2 -0.0344571580 residue: 0.0000118026
chi: 3 0.0344571580 residue: 0.0000118026
Average number of iter. to solve lin. system: 16.5
Total CPU time : 42.1 s
atom # 1 q point # 4 iter # 10
chi: 1 -0.0864822888 residue: 0.0000009441
chi: 2 -0.0344566653 residue: 0.0000004927
chi: 3 0.0344566653 residue: 0.0000004927
Average number of iter. to solve lin. system: 16.5
Total CPU time : 42.6 s
atom # 1 q point # 4 iter # 11
chi: 1 -0.0864811548 residue: 0.0000011340
chi: 2 -0.0344561597 residue: 0.0000005056
chi: 3 0.0344561597 residue: 0.0000005056
Average number of iter. to solve lin. system: 16.8
Total CPU time : 43.2 s
atom # 1 q point # 4 iter # 12
chi: 1 -0.0864795051 residue: 0.0000016498
chi: 2 -0.0344554484 residue: 0.0000007114
chi: 3 0.0344554484 residue: 0.0000007114
Average number of iter. to solve lin. system: 18.2
Total CPU time : 43.7 s
atom # 1 q point # 4 iter # 13
chi: 1 -0.0864800272 residue: 0.0000005221
chi: 2 -0.0344557414 residue: 0.0000002930
chi: 3 0.0344557414 residue: 0.0000002930
Average number of iter. to solve lin. system: 15.2
Total CPU time : 44.2 s
atom # 1 q point # 4 iter # 14
chi: 1 -0.0864801369 residue: 0.0000001097
chi: 2 -0.0344557998 residue: 0.0000000584
chi: 3 0.0344557998 residue: 0.0000000584
Average number of iter. to solve lin. system: 16.8
Total CPU time : 44.7 s
atom # 1 q point # 4 iter # 15
chi: 1 -0.0864801599 residue: 0.0000000229
chi: 2 -0.0344558122 residue: 0.0000000124
chi: 3 0.0344558122 residue: 0.0000000124
Average number of iter. to solve lin. system: 18.0
Total CPU time : 45.3 s
atom # 1 q point # 4 iter # 16
chi: 1 -0.0864801566 residue: 0.0000000032
chi: 2 -0.0344558104 residue: 0.0000000018
chi: 3 0.0344558104 residue: 0.0000000018
Average number of iter. to solve lin. system: 17.0
Total CPU time : 45.8 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
Computing the sum over q of the response occupation matrices...
q # 1 = 0.000000000 0.000000000 0.000000000
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
q # 2 = 0.880423607 0.508312806 -0.176419367
Number of q in the star = 3
List of q in the star:
1 0.880423607 0.508312806 -0.176419367
2 0.880423607 -0.508312806 0.176419367
3 0.000000000 1.016625613 0.176419367
q # 3 = 0.880423607 -0.508312806 -0.352838734
Number of q in the star = 3
List of q in the star:
1 0.880423607 -0.508312806 -0.352838734
2 0.880423607 0.508312806 0.352838734
3 0.000000000 -1.016625613 0.352838734
q # 4 = 0.000000000 0.000000000 -0.529258101
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.529258101
Reading xml data from directory:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/LiCoO2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Co.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 28 3658 1285 218
Max 190 95 29 3660 1286 219
Sum 1517 755 229 29271 10281 1749
Check: negative core charge= -0.000097
Reading collected, re-writing distributed wavefunctions
=====================================================================
PERTURBED ATOM # 2
site n. atom mass positions (alat units)
2 O 16.0000 tau( 2) = ( 0.00000 -0.00000 0.73827 )
=====================================================================
The perturbed atom has a type which is not unique!
Changing the type of the perturbed atom and recomputing the symmetries...
The number of symmetries is reduced :
nsym = 6 nsym_PWscf = 12
Changing the type of the perturbed atom back to its original type...
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
N xq(1) xq(2) xq(3) wq
1 0.000000000 0.000000000 0.000000000 0.125000000
2 0.880423607 0.508312806 -0.176419367 0.375000000
3 0.880423607 -0.508312806 -0.352838734 0.375000000
4 0.000000000 0.000000000 -0.529258101 0.125000000
=-------------------------------------------------------------=
Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
=-------------------------------------------------------------=
Do NSCF calculation at q=0 because the number of symmetries was reduced
Performing NSCF calculation at all points k...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 28 3658 1285 218
Max 190 95 29 3660 1286 219
Sum 1517 755 229 29271 10281 1749
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 4
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 18.06 MB
Estimated total dynamical RAM > 144.48 MB
Check: negative core charge= -0.000097
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.422
0.000 -0.685 -0.421 -0.311 -0.507
0.422
0.000 0.421 -0.685 -0.507 0.311
0.966
0.000 0.146 0.576 -0.779 -0.198
0.966
-0.000 -0.576 0.146 -0.198 0.779
0.970
-1.000 0.000 0.000 -0.000 -0.000
occupation matrix before diagonalization:
0.970 0.000 0.000 0.000 0.000
0.000 0.614 0.000 -0.000 -0.260
0.000 0.000 0.614 -0.260 0.000
0.000 -0.000 -0.260 0.774 -0.000
0.000 -0.260 0.000 -0.000 0.774
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.238
0.827
-0.000 -0.238 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.237
0.827
-0.000 -0.237 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
atom 1 Tr[ns(na)]= 7.4925485
atom 2 Tr[ns(na)]= 5.0334285
atom 3 Tr[ns(na)]= 5.0334285
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.5
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
highest occupied level (ev): 10.8485
Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 6
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 7 identity
cryst. s( 7) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 4
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k ( 3) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k ( 4) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
k ( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
k ( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 45.97s CPU 47.25s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 2 q point # 1 iter # 1
chi: 1 0.1273449877
chi: 2 -0.2183435827
chi: 3 0.0639792003
Average number of iter. to solve lin. system: 40.8
Total CPU time : 48.1 s
atom # 2 q point # 1 iter # 2
chi: 1 -0.0687953794 residue: 0.1961403671
chi: 2 0.0521841427 residue: 0.2705277254
chi: 3 0.0054710199 residue: 0.0585081804
Average number of iter. to solve lin. system: 19.5
Total CPU time : 48.6 s
atom # 2 q point # 1 iter # 3
chi: 1 0.0551205856 residue: 0.1239159650
chi: 2 -0.0772494285 residue: 0.1294335712
chi: 3 0.0044860144 residue: 0.0009850055
Average number of iter. to solve lin. system: 19.2
Total CPU time : 49.1 s
atom # 2 q point # 1 iter # 4
chi: 1 0.0358907683 residue: 0.0192298173
chi: 2 -0.0719406115 residue: 0.0053088170
chi: 3 0.0198705919 residue: 0.0153845774
Average number of iter. to solve lin. system: 19.2
Total CPU time : 49.6 s
atom # 2 q point # 1 iter # 5
chi: 1 0.0355421210 residue: 0.0003486472
chi: 2 -0.0705577846 residue: 0.0013828269
chi: 3 0.0194381820 residue: 0.0004324099
Average number of iter. to solve lin. system: 20.5
Total CPU time : 50.1 s
atom # 2 q point # 1 iter # 6
chi: 1 0.0346411865 residue: 0.0009009346
chi: 2 -0.0696532702 residue: 0.0009045144
chi: 3 0.0194020595 residue: 0.0000361225
Average number of iter. to solve lin. system: 20.5
Total CPU time : 50.7 s
atom # 2 q point # 1 iter # 7
chi: 1 0.0346178338 residue: 0.0000233527
chi: 2 -0.0696106149 residue: 0.0000426553
chi: 3 0.0193095142 residue: 0.0000925452
Average number of iter. to solve lin. system: 20.8
Total CPU time : 51.2 s
atom # 2 q point # 1 iter # 8
chi: 1 0.0348135540 residue: 0.0001957202
chi: 2 -0.0697652993 residue: 0.0001546844
chi: 3 0.0192558206 residue: 0.0000536937
Average number of iter. to solve lin. system: 19.5
Total CPU time : 51.7 s
atom # 2 q point # 1 iter # 9
chi: 1 0.0348042599 residue: 0.0000092941
chi: 2 -0.0697645207 residue: 0.0000007786
chi: 3 0.0192677644 residue: 0.0000119439
Average number of iter. to solve lin. system: 21.0
Total CPU time : 52.2 s
atom # 2 q point # 1 iter # 10
chi: 1 0.0347994936 residue: 0.0000047664
chi: 2 -0.0697741507 residue: 0.0000096300
chi: 3 0.0192822588 residue: 0.0000144943
Average number of iter. to solve lin. system: 21.2
Total CPU time : 52.7 s
atom # 2 q point # 1 iter # 11
chi: 1 0.0348006337 residue: 0.0000011402
chi: 2 -0.0697715285 residue: 0.0000026222
chi: 3 0.0192783658 residue: 0.0000038930
Average number of iter. to solve lin. system: 20.8
Total CPU time : 53.3 s
atom # 2 q point # 1 iter # 12
chi: 1 0.0347999946 residue: 0.0000006392
chi: 2 -0.0697721157 residue: 0.0000005871
chi: 3 0.0192793627 residue: 0.0000009969
Average number of iter. to solve lin. system: 22.2
Total CPU time : 53.8 s
atom # 2 q point # 1 iter # 13
chi: 1 0.0348002627 residue: 0.0000002682
chi: 2 -0.0697722404 residue: 0.0000001247
chi: 3 0.0192792038 residue: 0.0000001589
Average number of iter. to solve lin. system: 21.5
Total CPU time : 54.4 s
atom # 2 q point # 1 iter # 14
chi: 1 0.0348000175 residue: 0.0000002452
chi: 2 -0.0697721102 residue: 0.0000001302
chi: 3 0.0192793305 residue: 0.0000001267
Average number of iter. to solve lin. system: 20.0
Total CPU time : 54.9 s
atom # 2 q point # 1 iter # 15
chi: 1 0.0348000863 residue: 0.0000000688
chi: 2 -0.0697721372 residue: 0.0000000270
chi: 3 0.0192792794 residue: 0.0000000511
Average number of iter. to solve lin. system: 22.2
Total CPU time : 55.4 s
atom # 2 q point # 1 iter # 16
chi: 1 0.0348000694 residue: 0.0000000169
chi: 2 -0.0697721148 residue: 0.0000000224
chi: 3 0.0192792699 residue: 0.0000000094
Average number of iter. to solve lin. system: 21.5
Total CPU time : 56.0 s
atom # 2 q point # 1 iter # 17
chi: 1 0.0348000685 residue: 0.0000000009
chi: 2 -0.0697721172 residue: 0.0000000024
chi: 3 0.0192792717 residue: 0.0000000018
Average number of iter. to solve lin. system: 22.0
Total CPU time : 56.5 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 2 = ( 0.8804236 0.5083128 -0.1764194 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 34 3658 1285 276
Max 190 95 35 3660 1286 277
Sum 1517 755 275 29271 10281 2213
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0000000
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.2500000
k( 4) = ( 1.7608472 1.0166256 -0.3528387), wk = 0.0000000
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.5000000
k( 6) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k( 8) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k( 9) = ( 0.0000000 -1.0166256 -0.1764194), wk = 0.5000000
k( 10) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0000000
k( 11) = ( -0.8804236 -0.5083128 -0.3528387), wk = 0.2500000
k( 12) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 18.23 MB
Estimated total dynamical RAM > 145.81 MB
Check: negative core charge= -0.000097
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.422
0.000 -0.685 -0.421 -0.311 -0.507
0.422
0.000 0.421 -0.685 -0.507 0.311
0.966
0.000 0.146 0.576 -0.779 -0.198
0.966
-0.000 -0.576 0.146 -0.198 0.779
0.970
-1.000 0.000 0.000 -0.000 -0.000
occupation matrix before diagonalization:
0.970 0.000 0.000 0.000 0.000
0.000 0.614 0.000 -0.000 -0.260
0.000 0.000 0.614 -0.260 0.000
0.000 -0.000 -0.260 0.774 -0.000
0.000 -0.260 0.000 -0.000 0.774
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.238
0.827
-0.000 -0.238 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.237
0.827
-0.000 -0.237 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
atom 1 Tr[ns(na)]= 7.4925485
atom 2 Tr[ns(na)]= 5.0334285
atom 3 Tr[ns(na)]= 5.0334285
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.8
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 1.7608 1.0166-0.3528 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 1.7608 0.0000-0.5293 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.8804 0.5083-0.7057 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.0000-1.0166-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k =-0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
highest occupied level (ev): 10.8485
Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 2
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 2) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 2) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 3 identity
cryst. s( 3) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 12
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.0000000
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.2500000
k ( 4) = ( 1.7608472 1.0166256 -0.3528387), wk = 0.0000000
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.5000000
k ( 6) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k ( 8) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k ( 9) = ( 0.0000000 -1.0166256 -0.1764194), wk = 0.5000000
k ( 10) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0000000
k ( 11) = ( -0.8804236 -0.5083128 -0.3528387), wk = 0.2500000
k ( 12) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.0000000
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.2500000
k ( 4) = ( -0.0000000 0.0000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.5000000
k ( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 8) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.5000000
k ( 10) = ( -0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.2500000
k ( 12) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 56.08s CPU 57.64s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 2 q point # 2 iter # 1
chi: 1 0.0160180205
chi: 2 -0.2205589698
chi: 3 -0.0391223537
Average number of iter. to solve lin. system: 51.7
Total CPU time : 59.2 s
atom # 2 q point # 2 iter # 2
chi: 1 0.0067279351 residue: 0.0092900854
chi: 2 -0.0280896625 residue: 0.1924693073
chi: 3 0.0294964264 residue: 0.0686187801
Average number of iter. to solve lin. system: 23.8
Total CPU time : 60.0 s
atom # 2 q point # 2 iter # 3
chi: 1 0.0086700969 residue: 0.0019421618
chi: 2 -0.0882315460 residue: 0.0601418835
chi: 3 -0.0104638095 residue: 0.0399602359
Average number of iter. to solve lin. system: 22.7
Total CPU time : 60.8 s
atom # 2 q point # 2 iter # 4
chi: 1 0.0076738660 residue: 0.0009962309
chi: 2 -0.0871490390 residue: 0.0010825070
chi: 3 -0.0053797416 residue: 0.0050840679
Average number of iter. to solve lin. system: 23.8
Total CPU time : 61.6 s
atom # 2 q point # 2 iter # 5
chi: 1 0.0125560062 residue: 0.0048821402
chi: 2 -0.0861596155 residue: 0.0009894235
chi: 3 -0.0054665341 residue: 0.0000867925
Average number of iter. to solve lin. system: 24.7
Total CPU time : 62.4 s
atom # 2 q point # 2 iter # 6
chi: 1 0.0079919833 residue: 0.0045640229
chi: 2 -0.0857102264 residue: 0.0004493891
chi: 3 -0.0055717533 residue: 0.0001052192
Average number of iter. to solve lin. system: 22.3
Total CPU time : 63.2 s
atom # 2 q point # 2 iter # 7
chi: 1 0.0082100297 residue: 0.0002180464
chi: 2 -0.0855371243 residue: 0.0001731021
chi: 3 -0.0054803680 residue: 0.0000913854
Average number of iter. to solve lin. system: 23.5
Total CPU time : 64.0 s
atom # 2 q point # 2 iter # 8
chi: 1 0.0082949267 residue: 0.0000848970
chi: 2 -0.0854761745 residue: 0.0000609498
chi: 3 -0.0054231920 residue: 0.0000571760
Average number of iter. to solve lin. system: 24.8
Total CPU time : 64.8 s
atom # 2 q point # 2 iter # 9
chi: 1 0.0082661618 residue: 0.0000287649
chi: 2 -0.0854483840 residue: 0.0000277905
chi: 3 -0.0054087557 residue: 0.0000144362
Average number of iter. to solve lin. system: 25.2
Total CPU time : 65.6 s
atom # 2 q point # 2 iter # 10
chi: 1 0.0082558312 residue: 0.0000103306
chi: 2 -0.0854689358 residue: 0.0000205518
chi: 3 -0.0054234096 residue: 0.0000146539
Average number of iter. to solve lin. system: 24.7
Total CPU time : 66.5 s
atom # 2 q point # 2 iter # 11
chi: 1 0.0082494040 residue: 0.0000064271
chi: 2 -0.0854648629 residue: 0.0000040729
chi: 3 -0.0054199719 residue: 0.0000034377
Average number of iter. to solve lin. system: 24.3
Total CPU time : 67.3 s
atom # 2 q point # 2 iter # 12
chi: 1 0.0082616784 residue: 0.0000122743
chi: 2 -0.0854661510 residue: 0.0000012881
chi: 3 -0.0054208924 residue: 0.0000009205
Average number of iter. to solve lin. system: 25.0
Total CPU time : 68.1 s
atom # 2 q point # 2 iter # 13
chi: 1 0.0082553151 residue: 0.0000063633
chi: 2 -0.0854679363 residue: 0.0000017853
chi: 3 -0.0054218186 residue: 0.0000009261
Average number of iter. to solve lin. system: 24.7
Total CPU time : 69.0 s
atom # 2 q point # 2 iter # 14
chi: 1 0.0082556002 residue: 0.0000002851
chi: 2 -0.0854676624 residue: 0.0000002740
chi: 3 -0.0054217176 residue: 0.0000001010
Average number of iter. to solve lin. system: 24.5
Total CPU time : 69.8 s
atom # 2 q point # 2 iter # 15
chi: 1 0.0082557661 residue: 0.0000001659
chi: 2 -0.0854676345 residue: 0.0000000279
chi: 3 -0.0054217126 residue: 0.0000000050
Average number of iter. to solve lin. system: 26.0
Total CPU time : 70.6 s
atom # 2 q point # 2 iter # 16
chi: 1 0.0082556596 residue: 0.0000001065
chi: 2 -0.0854675897 residue: 0.0000000447
chi: 3 -0.0054217010 residue: 0.0000000115
Average number of iter. to solve lin. system: 25.0
Total CPU time : 71.5 s
atom # 2 q point # 2 iter # 17
chi: 1 0.0082557523 residue: 0.0000000927
chi: 2 -0.0854676020 residue: 0.0000000122
chi: 3 -0.0054217017 residue: 0.0000000007
Average number of iter. to solve lin. system: 25.0
Total CPU time : 72.3 s
atom # 2 q point # 2 iter # 18
chi: 1 0.0082556729 residue: 0.0000000794
chi: 2 -0.0854676020 residue: 0.0000000000
chi: 3 -0.0054216989 residue: 0.0000000028
Average number of iter. to solve lin. system: 24.0
Total CPU time : 73.1 s
atom # 2 q point # 2 iter # 19
chi: 1 0.0082556826 residue: 0.0000000097
chi: 2 -0.0854675928 residue: 0.0000000091
chi: 3 -0.0054216970 residue: 0.0000000019
Average number of iter. to solve lin. system: 25.3
Total CPU time : 74.0 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 3 = ( 0.8804236 -0.5083128 -0.3528387 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 34 3658 1285 284
Max 190 95 35 3660 1286 285
Sum 1517 755 279 29271 10281 2279
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 12
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0000000
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.5000000
k( 4) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.2500000
k( 6) = ( 1.7608472 -1.0166256 -0.7056775), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k( 8) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k( 9) = ( -0.8804236 0.5083128 -0.1764194), wk = 0.2500000
k( 10) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
k( 11) = ( -0.8804236 -0.5083128 -0.3528387), wk = 0.5000000
k( 12) = ( 0.0000000 -1.0166256 -0.7056775), wk = 0.0000000
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 18.23 MB
Estimated total dynamical RAM > 145.86 MB
Check: negative core charge= -0.000097
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.422
0.000 -0.685 -0.421 -0.311 -0.507
0.422
0.000 0.421 -0.685 -0.507 0.311
0.966
0.000 0.146 0.576 -0.779 -0.198
0.966
-0.000 -0.576 0.146 -0.198 0.779
0.970
-1.000 0.000 0.000 -0.000 -0.000
occupation matrix before diagonalization:
0.970 0.000 0.000 0.000 0.000
0.000 0.614 0.000 -0.000 -0.260
0.000 0.000 0.614 -0.260 0.000
0.000 -0.000 -0.260 0.774 -0.000
0.000 -0.260 0.000 -0.000 0.774
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.238
0.827
-0.000 -0.238 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.237
0.827
-0.000 -0.237 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
atom 1 Tr[ns(na)]= 7.4925485
atom 2 Tr[ns(na)]= 5.0334285
atom 3 Tr[ns(na)]= 5.0334285
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.8
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 1.7608 0.0000-0.5293 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 1.7608-1.0166-0.7057 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.8804-0.5083-0.8821 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k =-0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k =-0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.0000-1.0166-0.7057 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
highest occupied level (ev): 10.8485
Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 2
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 2) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 2) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 3 identity
cryst. s( 3) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 12
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.0000000
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.5000000
k ( 4) = ( 1.7608472 0.0000000 -0.5292581), wk = 0.0000000
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.2500000
k ( 6) = ( 1.7608472 -1.0166256 -0.7056775), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k ( 8) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k ( 9) = ( -0.8804236 0.5083128 -0.1764194), wk = 0.2500000
k ( 10) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
k ( 11) = ( -0.8804236 -0.5083128 -0.3528387), wk = 0.5000000
k ( 12) = ( 0.0000000 -1.0166256 -0.7056775), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.5000000
k ( 4) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 6) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 8) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.2500000
k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.5000000
k ( 12) = ( -0.5000000 -1.0000000 -0.5000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 1m13.04s CPU 1m15.12s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 2 q point # 3 iter # 1
chi: 1 -0.0157193971
chi: 2 -0.2209493617
chi: 3 0.0396979383
Average number of iter. to solve lin. system: 51.8
Total CPU time : 76.7 s
atom # 2 q point # 3 iter # 2
chi: 1 0.0015334420 residue: 0.0172528391
chi: 2 -0.0257564006 residue: 0.1951929611
chi: 3 -0.0356923512 residue: 0.0753902895
Average number of iter. to solve lin. system: 23.7
Total CPU time : 77.5 s
atom # 2 q point # 3 iter # 3
chi: 1 -0.0207887750 residue: 0.0223222170
chi: 2 -0.0877846400 residue: 0.0620282394
chi: 3 0.0081089876 residue: 0.0438013389
Average number of iter. to solve lin. system: 23.0
Total CPU time : 78.3 s
atom # 2 q point # 3 iter # 4
chi: 1 0.0095662643 residue: 0.0303550394
chi: 2 -0.0869046748 residue: 0.0008799651
chi: 3 0.0047705893 residue: 0.0033383983
Average number of iter. to solve lin. system: 23.0
Total CPU time : 79.1 s
atom # 2 q point # 3 iter # 5
chi: 1 -0.0090816632 residue: 0.0186479276
chi: 2 -0.0865742874 residue: 0.0003303875
chi: 3 0.0030925362 residue: 0.0016780531
Average number of iter. to solve lin. system: 21.2
Total CPU time : 79.8 s
atom # 2 q point # 3 iter # 6
chi: 1 -0.0072460479 residue: 0.0018356153
chi: 2 -0.0851358460 residue: 0.0014384413
chi: 3 0.0030866594 residue: 0.0000058768
Average number of iter. to solve lin. system: 24.7
Total CPU time : 80.7 s
atom # 2 q point # 3 iter # 7
chi: 1 -0.0074369599 residue: 0.0001909119
chi: 2 -0.0849496919 residue: 0.0001861541
chi: 3 0.0030510126 residue: 0.0000356468
Average number of iter. to solve lin. system: 23.5
Total CPU time : 81.5 s
atom # 2 q point # 3 iter # 8
chi: 1 -0.0076311913 residue: 0.0001942315
chi: 2 -0.0848932303 residue: 0.0000564616
chi: 3 0.0030642039 residue: 0.0000131913
Average number of iter. to solve lin. system: 24.7
Total CPU time : 82.3 s
atom # 2 q point # 3 iter # 9
chi: 1 -0.0075844544 residue: 0.0000467369
chi: 2 -0.0848719913 residue: 0.0000212389
chi: 3 0.0030548332 residue: 0.0000093708
Average number of iter. to solve lin. system: 23.8
Total CPU time : 83.1 s
atom # 2 q point # 3 iter # 10
chi: 1 -0.0075739079 residue: 0.0000105465
chi: 2 -0.0848917625 residue: 0.0000197712
chi: 3 0.0030723037 residue: 0.0000174706
Average number of iter. to solve lin. system: 24.5
Total CPU time : 83.9 s
atom # 2 q point # 3 iter # 11
chi: 1 -0.0075636260 residue: 0.0000102819
chi: 2 -0.0848890558 residue: 0.0000027067
chi: 3 0.0030686802 residue: 0.0000036235
Average number of iter. to solve lin. system: 23.8
Total CPU time : 84.8 s
atom # 2 q point # 3 iter # 12
chi: 1 -0.0075699637 residue: 0.0000063377
chi: 2 -0.0848889275 residue: 0.0000001283
chi: 3 0.0030672899 residue: 0.0000013903
Average number of iter. to solve lin. system: 26.5
Total CPU time : 85.7 s
atom # 2 q point # 3 iter # 13
chi: 1 -0.0075646517 residue: 0.0000053120
chi: 2 -0.0848902570 residue: 0.0000013294
chi: 3 0.0030677685 residue: 0.0000004786
Average number of iter. to solve lin. system: 23.8
Total CPU time : 86.5 s
atom # 2 q point # 3 iter # 14
chi: 1 -0.0075653592 residue: 0.0000007075
chi: 2 -0.0848904436 residue: 0.0000001866
chi: 3 0.0030678649 residue: 0.0000000963
Average number of iter. to solve lin. system: 24.0
Total CPU time : 87.3 s
atom # 2 q point # 3 iter # 15
chi: 1 -0.0075654363 residue: 0.0000000771
chi: 2 -0.0848905701 residue: 0.0000001265
chi: 3 0.0030679785 residue: 0.0000001137
Average number of iter. to solve lin. system: 26.5
Total CPU time : 88.2 s
atom # 2 q point # 3 iter # 16
chi: 1 -0.0075654489 residue: 0.0000000126
chi: 2 -0.0848905024 residue: 0.0000000677
chi: 3 0.0030679084 residue: 0.0000000701
Average number of iter. to solve lin. system: 24.7
Total CPU time : 89.0 s
atom # 2 q point # 3 iter # 17
chi: 1 -0.0075654353 residue: 0.0000000136
chi: 2 -0.0848905086 residue: 0.0000000062
chi: 3 0.0030679189 residue: 0.0000000105
Average number of iter. to solve lin. system: 24.7
Total CPU time : 89.8 s
atom # 2 q point # 3 iter # 18
chi: 1 -0.0075654404 residue: 0.0000000051
chi: 2 -0.0848905092 residue: 0.0000000006
chi: 3 0.0030679152 residue: 0.0000000038
Average number of iter. to solve lin. system: 25.2
Total CPU time : 90.7 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 4 = ( 0.0000000 0.0000000 -0.5292581 )
=-------------------------------------------------------------=
Performing NSCF calculation at all points k and k+q...
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 189 94 30 3658 1285 233
Max 190 95 31 3660 1286 234
Sum 1517 755 241 29271 10281 1865
bravais-lattice index = 5
lattice parameter (alat) = 9.3705 a.u.
unit-cell volume = 217.1091 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation= PBESOL
( 1 4 10 8 0 0 0)
celldm(1)= 9.370500 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.838740 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.283954 -0.163941 0.944719 )
a(2) = ( 0.000000 0.327882 0.944719 )
a(3) = ( -0.283954 -0.163941 0.944719 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.760847 -1.016626 0.352839 )
b(2) = ( 0.000000 2.033251 0.352839 )
b(3) = ( -1.760847 -1.016626 0.352839 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
MD5 check sum: df65536841c871d28055fcb0059894d0
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1193 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/O.pbesol-n-rrkjus_psl.0.1.UPF
MD5 check sum: f27e8aef0904343e863161fc6edd5707
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Li read from file:
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/pseudo/Li.pbesol-s-rrkjus_psl.0.2.1.UPF
MD5 check sum: def3ebcbbe91367824584f0aeb0e8100
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1017 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Co 17.00 59.00000 Co( 1.00)
O 6.00 16.00000 O ( 1.00)
Li 3.00 7.00000 Li( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Co tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 -0.0000000 0.7382650 )
3 O tau( 3) = ( 0.0000000 -0.0000000 2.0958909 )
4 Li tau( 4) = ( 0.0000000 -0.0000000 1.4170780 )
number of k points= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
k( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
Dense grid: 29271 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 10281 G-vectors FFT dimensions: ( 45, 45, 45)
Estimated max dynamical RAM per process > 18.14 MB
Estimated total dynamical RAM > 145.15 MB
Check: negative core charge= -0.000097
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/charge-density
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_nsg ---
Atom: 1 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.422
0.000 -0.685 -0.421 -0.311 -0.507
0.422
0.000 0.421 -0.685 -0.507 0.311
0.966
0.000 0.146 0.576 -0.779 -0.198
0.966
-0.000 -0.576 0.146 -0.198 0.779
0.970
-1.000 0.000 0.000 -0.000 -0.000
occupation matrix before diagonalization:
0.970 0.000 0.000 0.000 0.000
0.000 0.614 0.000 -0.000 -0.260
0.000 0.000 0.614 -0.260 0.000
0.000 -0.000 -0.260 0.774 -0.000
0.000 -0.260 0.000 -0.000 0.774
Atom: 2 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.238
0.827
-0.000 -0.238 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
Atom: 3 Spin: 1
eigenvalues and eigenvectors of the occupation matrix:
0.827
-0.000 -0.971 -0.237
0.827
-0.000 -0.237 0.971
0.862
1.000 -0.000 0.000
occupation matrix before diagonalization:
0.862 -0.000 0.000
-0.000 0.827 -0.000
0.000 -0.000 0.827
atom 1 Tr[ns(na)]= 7.4925485
atom 2 Tr[ns(na)]= 5.0334285
atom 3 Tr[ns(na)]= 5.0334285
--- exit write_nsg ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 20 atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 15.5
total cpu time spent up to now is -1.0 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.8804 0.5083-0.1764 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.8804 0.5083-0.7057 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804-0.5083-0.3528 ( 1284 PWs) bands (ev):
-83.7832 -47.2772 -47.2170 -47.1697 -33.4607 -7.7570 -7.6470 3.3034
4.2099 5.9415 6.4988 7.0123 7.1758 9.6233 10.4975 10.7960
k = 0.8804-0.5083-0.8821 ( 1296 PWs) bands (ev):
-83.7833 -47.2776 -47.2168 -47.1710 -33.4607 -7.7823 -7.6326 3.4234
4.9566 5.4484 5.7790 7.0390 7.2714 9.8436 10.4961 10.8108
k = 0.0000 0.0000-0.5293 ( 1268 PWs) bands (ev):
-83.7906 -47.1983 -47.1983 -47.1822 -33.4994 -9.2676 -7.8635 4.6981
5.6106 5.6106 6.8848 8.4988 8.4988 9.8056 9.8056 10.8485
k = 0.0000 0.0000-1.0585 ( 1273 PWs) bands (ev):
-83.7906 -47.1980 -47.1980 -47.1835 -33.4997 -9.3987 -7.6465 3.6569
5.5773 5.5773 8.4284 8.5733 8.5733 9.8068 9.8068 10.7264
highest occupied level (ev): 10.8485
Writing output data file /scratch/timrov/WORK_Hubbard_UV/PORTING/q-e_v5/q-e/tempdir/HP/LiCoO2.save/
Done!
WRITING LINEAR-RESPONSE SUMMARY:
Number of symmetries in the small group of q, nsymq = 6
+ the symmetry q -> -q+G
Symmetry matrices (and vectors of fractional translations if f/=0):
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 2) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 2) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 6 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
This transformation sends q -> -q+G
isym = 7 identity
cryst. s( 7) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 889.6635 ( 3659 G-vectors) FFT grid: ( 60, 60, 60)
G cutoff = 444.8318 ( 1286 G-vectors) smooth grid: ( 45, 45, 45)
Number of k (and k+q if q/=0) points = 8
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.0000000
k ( 3) = ( 0.8804236 0.5083128 -0.1764194), wk = 0.7500000
k ( 4) = ( 0.8804236 0.5083128 -0.7056775), wk = 0.0000000
k ( 5) = ( 0.8804236 -0.5083128 -0.3528387), wk = 0.7500000
k ( 6) = ( 0.8804236 -0.5083128 -0.8820968), wk = 0.0000000
k ( 7) = ( 0.0000000 0.0000000 -0.5292581), wk = 0.2500000
k ( 8) = ( 0.0000000 0.0000000 -1.0585162), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k ( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
k ( 3) = ( -0.0000000 0.0000000 -0.5000000), wk = 0.7500000
k ( 4) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
k ( 6) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000
k ( 8) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
Atomic wfc used for the projector on the Hubbard manifold are orthogonalized
Total time spent up to now is:
HP : 1m28.98s CPU 1m31.51s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 2 q point # 4 iter # 1
chi: 1 -0.1271445862
chi: 2 -0.2190315914
chi: 3 -0.0640215689
Average number of iter. to solve lin. system: 40.8
Total CPU time : 92.4 s
atom # 2 q point # 4 iter # 2
chi: 1 0.0720700701 residue: 0.1992146563
chi: 2 0.1611519106 residue: 0.3801835020
chi: 3 0.1036856559 residue: 0.1677072248
Average number of iter. to solve lin. system: 17.2
Total CPU time : 92.9 s
atom # 2 q point # 4 iter # 3
chi: 1 -0.0160962707 residue: 0.0881663408
chi: 2 -0.0481951802 residue: 0.2093470908
chi: 3 -0.0151017369 residue: 0.1187873928
Average number of iter. to solve lin. system: 16.5
Total CPU time : 93.3 s
atom # 2 q point # 4 iter # 4
chi: 1 -0.0349061053 residue: 0.0188098346
chi: 2 -0.0579157161 residue: 0.0097205359
chi: 3 -0.0058550257 residue: 0.0092467112
Average number of iter. to solve lin. system: 17.5
Total CPU time : 93.8 s
atom # 2 q point # 4 iter # 5
chi: 1 -0.0354162212 residue: 0.0005101159
chi: 2 -0.0606445666 residue: 0.0027288506
chi: 3 -0.0087262263 residue: 0.0028712006
Average number of iter. to solve lin. system: 17.8
Total CPU time : 94.3 s
atom # 2 q point # 4 iter # 6
chi: 1 -0.0347772475 residue: 0.0006389738
chi: 2 -0.0606294931 residue: 0.0000150735
chi: 3 -0.0094531572 residue: 0.0007269309
Average number of iter. to solve lin. system: 20.5
Total CPU time : 94.8 s
atom # 2 q point # 4 iter # 7
chi: 1 -0.0340918870 residue: 0.0006853604
chi: 2 -0.0600851013 residue: 0.0005443918
chi: 3 -0.0095762726 residue: 0.0001231154
Average number of iter. to solve lin. system: 19.2
Total CPU time : 95.3 s
atom # 2 q point # 4 iter # 8
chi: 1 -0.0344189150 residue: 0.0003270280
chi: 2 -0.0601514659 residue: 0.0000663646
chi: 3 -0.0092860309 residue: 0.0002902417
Average number of iter. to solve lin. system: 18.8
Total CPU time : 95.8 s
atom # 2 q point # 4 iter # 9
chi: 1 -0.0344248621 residue: 0.0000059471
chi: 2 -0.0601582988 residue: 0.0000068329
chi: 3 -0.0092850875 residue: 0.0000009434
Average number of iter. to solve lin. system: 20.0
Total CPU time : 96.3 s
atom # 2 q point # 4 iter # 10
chi: 1 -0.0344660317 residue: 0.0000411696
chi: 2 -0.0601869137 residue: 0.0000286148
chi: 3 -0.0092710132 residue: 0.0000140743
Average number of iter. to solve lin. system: 21.2
Total CPU time : 96.9 s
atom # 2 q point # 4 iter # 11
chi: 1 -0.0344531948 residue: 0.0000128369
chi: 2 -0.0601798055 residue: 0.0000071081
chi: 3 -0.0092778993 residue: 0.0000068861
Average number of iter. to solve lin. system: 20.0
Total CPU time : 97.4 s
atom # 2 q point # 4 iter # 12
chi: 1 -0.0344554622 residue: 0.0000022674
chi: 2 -0.0601814385 residue: 0.0000016330
chi: 3 -0.0092770862 residue: 0.0000008131
Average number of iter. to solve lin. system: 20.2
Total CPU time : 97.9 s
atom # 2 q point # 4 iter # 13
chi: 1 -0.0344559106 residue: 0.0000004484
chi: 2 -0.0601814255 residue: 0.0000000130
chi: 3 -0.0092764836 residue: 0.0000006027
Average number of iter. to solve lin. system: 21.0
Total CPU time : 98.4 s
atom # 2 q point # 4 iter # 14
chi: 1 -0.0344557746 residue: 0.0000001361
chi: 2 -0.0601817399 residue: 0.0000003144
chi: 3 -0.0092769282 residue: 0.0000004446
Average number of iter. to solve lin. system: 18.8
Total CPU time : 98.9 s
atom # 2 q point # 4 iter # 15
chi: 1 -0.0344559281 residue: 0.0000001536
chi: 2 -0.0601817919 residue: 0.0000000521
chi: 3 -0.0092767621 residue: 0.0000001661
Average number of iter. to solve lin. system: 21.0
Total CPU time : 99.5 s
atom # 2 q point # 4 iter # 16
chi: 1 -0.0344558214 residue: 0.0000001067
chi: 2 -0.0601817124 residue: 0.0000000796
chi: 3 -0.0092767958 residue: 0.0000000338
Average number of iter. to solve lin. system: 19.8
Total CPU time : 100.0 s
atom # 2 q point # 4 iter # 17
chi: 1 -0.0344558218 residue: 0.0000000004
chi: 2 -0.0601817131 residue: 0.0000000007
chi: 3 -0.0092767968 residue: 0.0000000010
Average number of iter. to solve lin. system: 18.8
Total CPU time : 100.5 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
Computing the sum over q of the response occupation matrices...
q # 1 = 0.000000000 0.000000000 0.000000000
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
q # 2 = 0.880423607 0.508312806 -0.176419367
Number of q in the star = 3
List of q in the star:
1 0.880423607 0.508312806 -0.176419367
2 0.000000000 -1.016625613 -0.176419367
3 -0.880423607 0.508312806 -0.176419367
q # 3 = 0.880423607 -0.508312806 -0.352838734
Number of q in the star = 3
List of q in the star:
1 0.880423607 -0.508312806 -0.352838734
2 -0.880423607 -0.508312806 -0.352838734
3 0.000000000 1.016625613 -0.352838734
q # 4 = 0.000000000 0.000000000 -0.529258101
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 -0.529258101
Post-processing calculation of Hubbard parameters ...
here 1
here 2
here 3
here 4
here 5
PRINTING TIMING FROM PWSCF ROUTINES:
init_run : 1.70s CPU 1.71s WALL ( 7 calls)
electrons : 4.58s CPU 4.68s WALL ( 7 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 7 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 68 calls)
wfcinit:wfcr : 0.35s CPU 0.39s WALL ( 68 calls)
potinit : 0.10s CPU 0.11s WALL ( 7 calls)
hinit0 : 1.31s CPU 1.32s WALL ( 7 calls)
Called by electrons:
c_bands : 4.58s CPU 4.68s WALL ( 7 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 9 calls)
v_h : 0.00s CPU 0.01s WALL ( 9 calls)
v_xc : 0.12s CPU 0.12s WALL ( 9 calls)
newd : 0.13s CPU 0.13s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.08s WALL ( 936 calls)
cegterg : 4.18s CPU 4.26s WALL ( 68 calls)
Called by sum_band:
Called by *egterg:
cdiaghg : 0.64s CPU 0.66s WALL ( 1138 calls)
cegterg:over : 0.09s CPU 0.09s WALL ( 1070 calls)
cegterg:upda : 0.04s CPU 0.04s WALL ( 1070 calls)
cegterg:last : 0.05s CPU 0.03s WALL ( 293 calls)
h_psi : 67.40s CPU 69.32s WALL ( 25914 calls)
s_psi : 1.34s CPU 1.28s WALL ( 51450 calls)
g_psi : 0.02s CPU 0.01s WALL ( 1070 calls)
Called by h_psi:
h_psi:calbec : 0.87s CPU 0.89s WALL ( 25914 calls)
vloc_psi : 64.31s CPU 66.33s WALL ( 25914 calls)
add_vuspsi : 0.71s CPU 0.66s WALL ( 25914 calls)
vhpsi : 1.26s CPU 1.24s WALL ( 25914 calls)
General routines
calbec : 1.92s CPU 2.01s WALL ( 78092 calls)
fft : 1.19s CPU 1.17s WALL ( 2202 calls)
ffts : 0.05s CPU 0.06s WALL ( 289 calls)
fftw : 63.22s CPU 65.46s WALL ( 560616 calls)
interpolate : 0.17s CPU 0.22s WALL ( 289 calls)
davcio : 0.36s CPU 0.54s WALL ( 32520 calls)
Parallel routines
fft_scatt_xy : 10.14s CPU 10.67s WALL ( 563107 calls)
fft_scatt_yz : 10.93s CPU 11.39s WALL ( 563107 calls)
Hubbard U routines
alloc_neigh : 0.00s CPU 0.00s WALL ( 2 calls)
vhpsi : 1.26s CPU 1.24s WALL ( 25914 calls)
init_vloc : 0.28s CPU 0.28s WALL ( 9 calls)
init_us_1 : 0.85s CPU 0.86s WALL ( 9 calls)
newd : 0.13s CPU 0.13s WALL ( 9 calls)
add_vuspsi : 0.71s CPU 0.66s WALL ( 25914 calls)
PRINTING TIMING FROM HP ROUTINES:
hp_setup_q : 0.29s CPU 0.29s WALL ( 8 calls)
hp_init_q : 0.05s CPU 0.04s WALL ( 8 calls)
hp_solve_lin : 89.25s CPU 91.83s WALL ( 8 calls)
hp_dvpsi_per : 0.01s CPU 0.02s WALL ( 688 calls)
hp_dnsq : 0.09s CPU 0.13s WALL ( 137 calls)
hp_symdnsq : 0.00s CPU 0.00s WALL ( 137 calls)
hp_dnstot_su : 0.00s CPU 0.00s WALL ( 2 calls)
hp_rotate_dn : 0.00s CPU 0.00s WALL ( 16 calls)
hp_calc_chi : 0.00s CPU 0.00s WALL ( 2 calls)
hp_postproc : 0.00s CPU 0.00s WALL ( 1 calls)
hp_vpsifft : 2.66s CPU 2.78s WALL ( 648 calls)
hp_run_nscf : 6.33s CPU 6.48s WALL ( 7 calls)
hp_postproc : 0.00s CPU 0.00s WALL ( 1 calls)
hp_psymdvscf : 8.69s CPU 8.70s WALL ( 137 calls)
PRINTING TIMING FROM LR MODULE:
ortho : 0.08s CPU 0.09s WALL ( 688 calls)
cgsolve : 67.67s CPU 69.55s WALL ( 688 calls)
ch_psi : 67.08s CPU 68.93s WALL ( 24708 calls)
incdrhoscf : 3.18s CPU 3.35s WALL ( 688 calls)
dv_of_drho : 1.36s CPU 1.36s WALL ( 137 calls)
mix_pot : 0.25s CPU 0.58s WALL ( 137 calls)
setup_dgc : 0.24s CPU 0.24s WALL ( 8 calls)
setup_dmuxc : 0.04s CPU 0.04s WALL ( 8 calls)
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 8 calls)
lr_orthoUwfc : 0.04s CPU 0.03s WALL ( 8 calls)
cft_wave : 2.42s CPU 2.54s WALL ( 20736 calls)
USPP ROUTINES:
newdq : 2.42s CPU 2.42s WALL ( 137 calls)
adddvscf : 0.04s CPU 0.06s WALL ( 648 calls)
addusdbec : 0.02s CPU 0.04s WALL ( 688 calls)
HP : 1m37.75s CPU 1m40.50s WALL
This run was terminated on: 12:29:26 16Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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