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|
Program HP v.6.3 starts on 7Sep2018 at 10:25:23
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
=--------------------------------------------------------------------------=
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 data from directory:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/CoO2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Co.pbe-spn-kjpaw_psl.0.3.1.UPF: wavefunction(s) 3P 3D renormalized
file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 116 57 17 16150 5681 948
Max 117 58 20 16163 5698 956
Sum 931 463 151 129225 45537 7611
Generating pointlists ...
new r_m : 0.2749 (alat units) 1.4610 (a.u.) for type 1
new r_m : 0.2749 (alat units) 1.4610 (a.u.) for type 2
Check: negative core charge= -0.000004
negative rho (up, down): 3.065E-04 2.910E-04
--- in v_hubbard ---
Hubbard energy 0.0000
-------
bravais-lattice index = 0
lattice parameter (alat) = 5.3150 (a.u.)
unit-cell volume = 727.2754 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 60.00 (Ry)
charge density cut-off = 480.00 (Ry)
conv. thresh. for NSCF = 1.0E-11
conv. thresh. for chi = 1.0E-08
Input Hubbard parameters (in eV):
U ( 1) = 1.00000E-08
celldm(1) = 5.31500 celldm(2) = 0.00000 celldm(3) = 5.59316
celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.5000 -0.8660 0.0000 )
a(2) = ( 0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 5.5932 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 -0.5774 0.0000 )
b(2) = ( 1.0000 0.5774 0.0000 )
b(3) = ( 0.0000 0.0000 0.1788 )
Atoms inside the unit cell (Cartesian axes):
site n. atom mass positions (alat units)
1 Co 58.9332 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 O 15.9994 tau( 2) = ( 0.50000 0.28868 -0.33275 )
3 O 15.9994 tau( 3) = ( 0.50000 -0.28868 0.33275 )
Atom which will be perturbed:
1 Co 58.9332 tau( 1) = ( 0.00000 0.00000 0.00000 )
=====================================================================
PERTURBED ATOM # 1
site n. atom mass positions (alat units)
1 Co 58.9332 tau( 1) = ( 0.00000 0.00000 0.00000 )
=====================================================================
The perturbed atom has a type which is unique!
The grid of q-points ( 2, 2, 1) ( 2 q-points ) :
N xq(1) xq(2) xq(3) wq
1 0.000000000 0.000000000 0.000000000 0.250000000
2 -0.500000000 -0.288675135 0.000000000 0.750000000
=-------------------------------------------------------------=
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 1 0 )
( 1 0 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 = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
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) = ( -1 -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 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 1 0 0 )
( -1 -1 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 -1 0 )
( 0 1 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 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 -1 0 )
( -1 0 0 )
( 0 0 1 )
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 )
( 1 1 0 )
( 0 0 -1 )
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) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
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) = ( -1 0 0 )
( 1 1 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 1 0 )
( 0 -1 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 = 343.4699 ( 16155 G-vectors) FFT grid: ( 40, 40,216)
G cutoff = 171.7350 ( 5694 G-vectors) smooth grid: ( 27, 27,150)
Number of k (and k+q if q/=0) points = 14 mv smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 2) = ( 0.1666667 0.0962250 0.0000000), wk = 0.1666667
k ( 3) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1666667
k ( 4) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0833333
k ( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1666667
k ( 6) = ( 0.5000000 0.0962250 0.0000000), wk = 0.3333333
k ( 7) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
k ( 8) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 9) = ( 0.1666667 0.0962250 0.0000000), wk = 0.1666667
k ( 10) = ( 0.3333333 0.1924501 0.0000000), wk = 0.1666667
k ( 11) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0833333
k ( 12) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1666667
k ( 13) = ( 0.5000000 0.0962250 0.0000000), wk = 0.3333333
k ( 14) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.1666667
k ( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667
k ( 4) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.0833333
k ( 5) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1666667
k ( 6) = ( 0.1666667 0.3333333 0.0000000), wk = 0.3333333
k ( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
k ( 8) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 9) = ( 0.0000000 0.1666667 0.0000000), wk = 0.1666667
k ( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667
k ( 11) = ( -0.0000000 -0.5000000 0.0000000), wk = 0.0833333
k ( 12) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1666667
k ( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.3333333
k ( 14) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 1.46s CPU 1.51s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 1 iter # 1
Fermi energy shift (Ry) = 0.6745E+00 0.4959E-09
chi: 1 -0.4039262916
Average number of iter. to solve lin. system: 45.3
Total CPU time : 7.5 s
atom # 1 q point # 1 iter # 2
Fermi energy shift (Ry) = -0.6957E+00 -0.8045E-08
chi: 1 0.4363892492 residue: 0.8403155409
Average number of iter. to solve lin. system: 22.7
Total CPU time : 11.3 s
atom # 1 q point # 1 iter # 3
Fermi energy shift (Ry) = 0.2041E+00 0.1873E-07
chi: 1 -0.1200825380 residue: 0.5564717873
Average number of iter. to solve lin. system: 21.4
Total CPU time : 15.0 s
atom # 1 q point # 1 iter # 4
Fermi energy shift (Ry) = 0.1834E+00 0.5897E-09
chi: 1 -0.1121595212 residue: 0.0079230168
Average number of iter. to solve lin. system: 20.9
Total CPU time : 18.7 s
atom # 1 q point # 1 iter # 5
Fermi energy shift (Ry) = 0.1637E+00 0.1774E-09
chi: 1 -0.1051620532 residue: 0.0069974681
Average number of iter. to solve lin. system: 21.9
Total CPU time : 22.4 s
atom # 1 q point # 1 iter # 6
Fermi energy shift (Ry) = 0.1659E+00 0.9491E-10
chi: 1 -0.1063892687 residue: 0.0012272155
Average number of iter. to solve lin. system: 22.7
Total CPU time : 26.2 s
atom # 1 q point # 1 iter # 7
Fermi energy shift (Ry) = 0.1668E+00 0.2250E-09
chi: 1 -0.1065925442 residue: 0.0002032756
Average number of iter. to solve lin. system: 23.5
Total CPU time : 30.5 s
atom # 1 q point # 1 iter # 8
Fermi energy shift (Ry) = 0.1665E+00 0.2099E-09
chi: 1 -0.1065443744 residue: 0.0000481698
Average number of iter. to solve lin. system: 23.4
Total CPU time : 34.4 s
atom # 1 q point # 1 iter # 9
Fermi energy shift (Ry) = 0.1667E+00 0.2177E-09
chi: 1 -0.1067719791 residue: 0.0002276048
Average number of iter. to solve lin. system: 23.7
Total CPU time : 38.5 s
atom # 1 q point # 1 iter # 10
Fermi energy shift (Ry) = 0.1665E+00 0.2120E-09
chi: 1 -0.1067247375 residue: 0.0000472416
Average number of iter. to solve lin. system: 21.7
Total CPU time : 42.2 s
atom # 1 q point # 1 iter # 11
Fermi energy shift (Ry) = 0.1664E+00 0.2143E-09
chi: 1 -0.1067152646 residue: 0.0000094730
Average number of iter. to solve lin. system: 23.6
Total CPU time : 46.1 s
atom # 1 q point # 1 iter # 12
Fermi energy shift (Ry) = 0.1664E+00 0.2146E-09
chi: 1 -0.1067048149 residue: 0.0000104497
Average number of iter. to solve lin. system: 22.2
Total CPU time : 49.8 s
atom # 1 q point # 1 iter # 13
Fermi energy shift (Ry) = 0.1664E+00 0.2146E-09
chi: 1 -0.1067093431 residue: 0.0000045282
Average number of iter. to solve lin. system: 23.4
Total CPU time : 53.6 s
atom # 1 q point # 1 iter # 14
Fermi energy shift (Ry) = 0.1664E+00 0.2153E-09
chi: 1 -0.1067108661 residue: 0.0000015230
Average number of iter. to solve lin. system: 23.4
Total CPU time : 57.5 s
atom # 1 q point # 1 iter # 15
Fermi energy shift (Ry) = 0.1664E+00 0.2149E-09
chi: 1 -0.1067106570 residue: 0.0000002091
Average number of iter. to solve lin. system: 22.8
Total CPU time : 61.3 s
atom # 1 q point # 1 iter # 16
Fermi energy shift (Ry) = 0.1664E+00 0.2150E-09
chi: 1 -0.1067100780 residue: 0.0000005790
Average number of iter. to solve lin. system: 23.5
Total CPU time : 65.2 s
atom # 1 q point # 1 iter # 17
Fermi energy shift (Ry) = 0.1664E+00 0.2150E-09
chi: 1 -0.1067101715 residue: 0.0000000934
Average number of iter. to solve lin. system: 23.3
Total CPU time : 69.0 s
atom # 1 q point # 1 iter # 18
Fermi energy shift (Ry) = 0.1664E+00 0.2150E-09
chi: 1 -0.1067098495 residue: 0.0000003220
Average number of iter. to solve lin. system: 23.4
Total CPU time : 72.9 s
atom # 1 q point # 1 iter # 19
Fermi energy shift (Ry) = 0.1664E+00 0.2150E-09
chi: 1 -0.1067098915 residue: 0.0000000420
Average number of iter. to solve lin. system: 22.6
Total CPU time : 76.7 s
atom # 1 q point # 1 iter # 20
Fermi energy shift (Ry) = 0.1664E+00 0.2150E-09
chi: 1 -0.1067098032 residue: 0.0000000883
Average number of iter. to solve lin. system: 23.1
Total CPU time : 80.5 s
atom # 1 q point # 1 iter # 21
Fermi energy shift (Ry) = 0.1664E+00 0.2150E-09
chi: 1 -0.1067098646 residue: 0.0000000615
Average number of iter. to solve lin. system: 22.1
Total CPU time : 84.3 s
atom # 1 q point # 1 iter # 22
Fermi energy shift (Ry) = 0.1664E+00 0.2150E-09
chi: 1 -0.1067098697 residue: 0.0000000051
Average number of iter. to solve lin. system: 22.9
Total CPU time : 88.1 s
=--------------------------------------------=
CONVERGENCE HAS BEEN REACHED
=--------------------------------------------=
=-------------------------------------------------------------=
Calculation for q # 2 = ( -0.5000000 -0.2886751 0.0000000 )
=-------------------------------------------------------------=
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 116 57 20 16150 5681 1164
Max 117 58 21 16163 5698 1181
Sum 931 463 163 129225 45537 9357
bravais-lattice index = 0
lattice parameter (alat) = 5.3150 a.u.
unit-cell volume = 727.2754 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 29.00
number of Kohn-Sham states= 19
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 480.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 5.315004 celldm(2)= 0.000000 celldm(3)= 5.593163
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 -0.866025 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 5.593163 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 0.000000 )
b(2) = ( 1.000000 0.577350 0.000000 )
b(3) = ( 0.000000 0.000000 0.178790 )
PseudoPot. # 1 for Co read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Co.pbe-spn-kjpaw_psl.0.3.1.UPF
MD5 check sum: 8528290abd77cc00a2a9a6987c7157c0
Pseudo is Projector augmented-wave + core cor, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
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/Z_git/work2_QE_fork/q-e/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF
MD5 check sum: 1e927852c49318c850216dd5c5b268cd
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: BESSEL
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
atomic species valence mass pseudopotential
Co 17.00 58.93319 Co( 1.00)
O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Co -0.500
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Co 2 0.0000 0.0000 0.0000 0.0000
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) = ( 0.5000000 0.2886751 -0.3327466 )
3 O tau( 3) = ( 0.5000000 -0.2886751 0.3327466 )
number of k points= 26 mv smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0000000
k( 3) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
k( 4) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k( 5) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0000000
k( 7) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k( 8) = ( -1.0000000 -0.5773503 0.0000000), wk = 0.0000000
k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111
k( 10) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0000000
k( 11) = ( 0.5000000 0.0962250 0.0000000), wk = 0.1111111
k( 12) = ( -0.0000000 -0.1924501 0.0000000), wk = 0.0000000
k( 13) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
k( 14) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0000000
k( 15) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.1111111
k( 16) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0000000
k( 17) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k( 18) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0000000
k( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
k( 20) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
k( 21) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 22) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0000000
k( 23) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.1111111
k( 24) = ( -0.0000000 -0.3849002 0.0000000), wk = 0.0000000
k( 25) = ( -0.1666667 0.4811252 0.0000000), wk = 0.1111111
k( 26) = ( -0.6666667 0.1924501 0.0000000), wk = 0.0000000
Dense grid: 129225 G-vectors FFT dimensions: ( 40, 40, 216)
Smooth grid: 45537 G-vectors FFT dimensions: ( 27, 27, 150)
Estimated max dynamical RAM per process > 58.00 MB
Estimated total dynamical RAM > 464.01 MB
Generating pointlists ...
Check: negative core charge= -0.000004
The potential is recalculated from file :
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/CoO2.save/charge-density
negative rho (up, down): 3.065E-04 2.910E-04
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 0.00000001
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] (up, down, total) = 3.25592 3.98164 7.23756
spin 1
eigenvalues:
0.491 0.491 0.667 0.804 0.804
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.369 0.215 0.000 0.076 0.340
0.215 0.369 0.000 0.340 0.076
0.153 0.263 0.000 0.477 0.107
0.263 0.153 0.000 0.107 0.477
occupations:
0.667 0.000 0.000 0.000 0.000
0.000 0.621 0.000 -0.000 -0.155
0.000 0.000 0.621 -0.155 0.000
0.000 -0.000 -0.155 0.673 -0.000
0.000 -0.155 0.000 -0.000 0.673
spin 2
eigenvalues:
0.511 0.511 0.986 0.986 0.986
eigenvectors:
0.000 0.000 1.000 0.000 0.000
0.390 0.206 0.000 0.042 0.361
0.206 0.390 0.000 0.361 0.042
0.140 0.264 0.000 0.534 0.062
0.264 0.140 0.000 0.062 0.534
occupations:
0.986 0.000 0.000 0.000 0.000
0.000 0.703 0.000 -0.000 -0.233
0.000 0.000 0.703 -0.233 0.000
0.000 -0.000 -0.233 0.795 -0.000
0.000 -0.233 0.000 -0.000 0.795
atomic mag. moment = -0.725716
N of occupied +U levels = 7.237562
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 18 atomic + 1 random wfcs
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-11, avg # of iterations = 39.1
total cpu time spent up to now is -1.0 secs
End of band structure calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 5809 PWs) bands (ev):
-98.5224 -61.8078 -61.8078 -61.6234 -22.7886 -20.4928 -8.5141 -8.5141
-8.4709 -4.6949 -4.4095 -4.4095 -4.3829 -4.3829 -2.5017 -0.2400
-0.2400 3.6304 4.1515
k =-0.5000-0.2887 0.0000 ( 5654 PWs) bands (ev):
-98.5146 -61.8871 -61.8263 -61.6111 -20.9563 -20.9376 -9.7356 -7.8688
-7.7845 -6.6427 -6.0256 -5.0647 -3.8496 -3.8338 -3.3211 -0.8775
-0.4003 8.7994 9.5055
k = 0.1667 0.0962 0.0000 ( 5739 PWs) bands (ev):
-98.5204 -61.8275 -61.8123 -61.6203 -22.4433 -20.5283 -8.7229 -8.2971
-8.1142 -6.1604 -5.4702 -4.3130 -3.7365 -3.4988 -2.5228 -0.9626
-0.4270 4.4113 4.8106
k =-0.3333-0.1925 0.0000 ( 5702 PWs) bands (ev):
-98.5166 -61.8673 -61.8216 -61.6142 -21.6359 -20.6489 -9.0758 -8.0914
-7.8996 -6.9146 -6.0540 -4.6321 -3.6091 -3.4923 -2.9984 -1.2078
-0.4938 6.4678 6.6894
k = 0.3333 0.1925 0.0000 ( 5702 PWs) bands (ev):
-98.5166 -61.8673 -61.8216 -61.6142 -21.6359 -20.6489 -9.0758 -8.0914
-7.8996 -6.9146 -6.0540 -4.6321 -3.6091 -3.4923 -2.9984 -1.2078
-0.4938 6.4678 6.6894
k =-0.1667-0.0962 0.0000 ( 5739 PWs) bands (ev):
-98.5204 -61.8275 -61.8123 -61.6203 -22.4433 -20.5283 -8.7229 -8.2971
-8.1142 -6.1604 -5.4702 -4.3130 -3.7365 -3.4988 -2.5228 -0.9626
-0.4270 4.4113 4.8106
k =-0.5000-0.2887 0.0000 ( 5654 PWs) bands (ev):
-98.5146 -61.8871 -61.8263 -61.6111 -20.9563 -20.9376 -9.7356 -7.8688
-7.7845 -6.6427 -6.0256 -5.0647 -3.8496 -3.8338 -3.3211 -0.8775
-0.4003 8.7994 9.5055
k =-1.0000-0.5774 0.0000 ( 5809 PWs) bands (ev):
-98.5224 -61.8078 -61.8078 -61.6234 -22.7886 -20.4928 -8.5141 -8.5141
-8.4709 -4.6949 -4.4095 -4.4095 -4.3829 -4.3829 -2.5017 -0.2400
-0.2400 3.6304 4.1515
k = 0.3333 0.0000 0.0000 ( 5747 PWs) bands (ev):
-98.5176 -61.8536 -61.8233 -61.6158 -21.8663 -20.6004 -8.7726 -8.2390
-7.7098 -6.9059 -6.4919 -4.2967 -3.7251 -3.0281 -2.8825 -1.1745
-0.8337 5.8361 6.0770
k =-0.1667-0.2887 0.0000 ( 5747 PWs) bands (ev):
-98.5176 -61.8536 -61.8233 -61.6158 -21.8663 -20.6004 -8.7726 -8.2390
-7.7098 -6.9059 -6.4919 -4.2967 -3.7251 -3.0281 -2.8825 -1.1745
-0.8337 5.8361 6.0770
k = 0.5000 0.0962 0.0000 ( 5694 PWs) bands (ev):
-98.5146 -61.8769 -61.8367 -61.6112 -21.1427 -20.7516 -9.2052 -8.4817
-7.4361 -6.7984 -6.4930 -5.1893 -3.7007 -3.5641 -3.0102 -0.9914
-0.8022 8.4048 8.5538
k =-0.0000-0.1925 0.0000 ( 5739 PWs) bands (ev):
-98.5204 -61.8275 -61.8123 -61.6203 -22.4433 -20.5283 -8.7229 -8.2971
-8.1142 -6.1604 -5.4702 -4.3130 -3.7365 -3.4988 -2.5228 -0.9626
-0.4270 4.4113 4.8106
k = 0.6667 0.0000 0.0000 ( 5664 PWs) bands (ev):
-98.5136 -61.8629 -61.8629 -61.6096 -20.8417 -20.8417 -8.7134 -8.7134
-8.1827 -6.2724 -6.2724 -6.0460 -3.9567 -3.1022 -3.1022 -1.0155
-1.0155 10.8291 11.1311
k = 0.1667-0.2887 0.0000 ( 5747 PWs) bands (ev):
-98.5176 -61.8536 -61.8233 -61.6158 -21.8663 -20.6004 -8.7726 -8.2390
-7.7098 -6.9059 -6.4919 -4.2967 -3.7251 -3.0281 -2.8825 -1.1745
-0.8337 5.8361 6.0770
k = 0.1667-0.0962 0.0000 ( 5739 PWs) bands (ev):
-98.5204 -61.8275 -61.8123 -61.6203 -22.4433 -20.5283 -8.7229 -8.2971
-8.1142 -6.1604 -5.4702 -4.3130 -3.7365 -3.4988 -2.5228 -0.9626
-0.4270 4.4113 4.8106
k =-0.3333-0.3849 0.0000 ( 5694 PWs) bands (ev):
-98.5146 -61.8769 -61.8367 -61.6112 -21.1427 -20.7516 -9.2052 -8.4817
-7.4361 -6.7984 -6.4930 -5.1893 -3.7007 -3.5641 -3.0102 -0.9914
-0.8022 8.4048 8.5538
k = 0.3333-0.1925 0.0000 ( 5702 PWs) bands (ev):
-98.5166 -61.8673 -61.8216 -61.6142 -21.6359 -20.6489 -9.0758 -8.0914
-7.8996 -6.9146 -6.0540 -4.6321 -3.6091 -3.4923 -2.9984 -1.2078
-0.4938 6.4678 6.6894
k =-0.1667-0.4811 0.0000 ( 5694 PWs) bands (ev):
-98.5146 -61.8769 -61.8367 -61.6112 -21.1427 -20.7516 -9.2052 -8.4817
-7.4361 -6.7984 -6.4930 -5.1893 -3.7007 -3.5641 -3.0102 -0.9914
-0.8022 8.4048 8.5538
k =-0.5000 0.2887 0.0000 ( 5654 PWs) bands (ev):
-98.5146 -61.8871 -61.8263 -61.6111 -20.9563 -20.9376 -9.7356 -7.8688
-7.7845 -6.6427 -6.0256 -5.0647 -3.8496 -3.8338 -3.3211 -0.8775
-0.4003 8.7994 9.5055
k =-1.0000 0.0000 0.0000 ( 5654 PWs) bands (ev):
-98.5146 -61.8871 -61.8263 -61.6111 -20.9563 -20.9376 -9.7356 -7.8688
-7.7845 -6.6427 -6.0256 -5.0647 -3.8496 -3.8338 -3.3211 -0.8775
-0.4003 8.7994 9.5055
k =-0.1667 0.2887 0.0000 ( 5747 PWs) bands (ev):
-98.5176 -61.8536 -61.8233 -61.6158 -21.8663 -20.6004 -8.7726 -8.2390
-7.7098 -6.9059 -6.4919 -4.2967 -3.7251 -3.0281 -2.8825 -1.1745
-0.8337 5.8361 6.0770
k =-0.6667 0.0000 0.0000 ( 5664 PWs) bands (ev):
-98.5136 -61.8629 -61.8629 -61.6096 -20.8417 -20.8417 -8.7134 -8.7134
-8.1827 -6.2724 -6.2724 -6.0460 -3.9567 -3.1022 -3.1022 -1.0155
-1.0155 10.8291 11.1311
k = 0.5000-0.0962 0.0000 ( 5694 PWs) bands (ev):
-98.5146 -61.8769 -61.8367 -61.6112 -21.1427 -20.7516 -9.2052 -8.4817
-7.4361 -6.7984 -6.4930 -5.1893 -3.7007 -3.5641 -3.0102 -0.9914
-0.8022 8.4048 8.5538
k =-0.0000-0.3849 0.0000 ( 5702 PWs) bands (ev):
-98.5166 -61.8673 -61.8216 -61.6142 -21.6359 -20.6489 -9.0758 -8.0914
-7.8996 -6.9146 -6.0540 -4.6321 -3.6091 -3.4923 -2.9984 -1.2078
-0.4938 6.4678 6.6894
k =-0.1667 0.4811 0.0000 ( 5694 PWs) bands (ev):
-98.5146 -61.8769 -61.8367 -61.6112 -21.1427 -20.7516 -9.2052 -8.4817
-7.4361 -6.7984 -6.4930 -5.1893 -3.7007 -3.5641 -3.0102 -0.9914
-0.8022 8.4048 8.5538
k =-0.6667 0.1925 0.0000 ( 5694 PWs) bands (ev):
-98.5146 -61.8769 -61.8367 -61.6112 -21.1427 -20.7516 -9.2052 -8.4817
-7.4361 -6.7984 -6.4930 -5.1893 -3.7007 -3.5641 -3.0102 -0.9914
-0.8022 8.4048 8.5538
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 5809 PWs) bands (ev):
-99.4145 -62.6167 -62.6167 -62.6128 -22.9532 -20.6764 -8.9361 -8.8178
-8.8178 -5.1731 -5.1731 -4.9755 -4.5423 -4.5423 -3.4796 -0.6296
-0.6296 3.5757 4.0958
k =-0.5000-0.2887 0.0000 ( 5654 PWs) bands (ev):
-99.4070 -62.6928 -62.6345 -62.6012 -21.1361 -21.1235 -9.9680 -8.0694
-8.0182 -7.0996 -6.1523 -5.3298 -4.8502 -4.7148 -4.0901 -1.3686
-0.7684 8.7221 9.4462
k = 0.1667 0.0962 0.0000 ( 5739 PWs) bands (ev):
-99.4126 -62.6356 -62.6211 -62.6098 -22.6105 -20.7133 -9.0124 -8.5870
-8.5734 -6.4855 -5.9038 -4.6675 -4.3210 -4.0300 -3.4450 -1.3692
-0.7989 4.3655 4.7549
k =-0.3333-0.1925 0.0000 ( 5702 PWs) bands (ev):
-99.4089 -62.6738 -62.6300 -62.6041 -21.8100 -20.8354 -9.3472 -8.3038
-8.1719 -7.3793 -6.3555 -4.9671 -4.3437 -4.2090 -3.8616 -1.6817
-0.8524 6.4228 6.6377
k = 0.3333 0.1925 0.0000 ( 5702 PWs) bands (ev):
-99.4089 -62.6738 -62.6300 -62.6041 -21.8100 -20.8354 -9.3472 -8.3038
-8.1719 -7.3793 -6.3555 -4.9671 -4.3437 -4.2090 -3.8616 -1.6817
-0.8524 6.4228 6.6377
k =-0.1667-0.0962 0.0000 ( 5739 PWs) bands (ev):
-99.4126 -62.6356 -62.6211 -62.6098 -22.6105 -20.7133 -9.0124 -8.5870
-8.5734 -6.4855 -5.9038 -4.6675 -4.3210 -4.0300 -3.4450 -1.3692
-0.7989 4.3655 4.7549
k =-0.5000-0.2887 0.0000 ( 5654 PWs) bands (ev):
-99.4070 -62.6928 -62.6345 -62.6012 -21.1361 -21.1235 -9.9680 -8.0694
-8.0182 -7.0996 -6.1523 -5.3298 -4.8502 -4.7148 -4.0901 -1.3686
-0.7684 8.7221 9.4462
k =-1.0000-0.5774 0.0000 ( 5809 PWs) bands (ev):
-99.4145 -62.6167 -62.6167 -62.6128 -22.9532 -20.6764 -8.9361 -8.8178
-8.8178 -5.1731 -5.1731 -4.9755 -4.5423 -4.5423 -3.4796 -0.6296
-0.6296 3.5757 4.0958
k = 0.3333 0.0000 0.0000 ( 5747 PWs) bands (ev):
-99.4098 -62.6606 -62.6316 -62.6056 -22.0381 -20.7870 -9.0512 -8.4927
-8.0733 -7.2622 -6.8128 -4.5875 -4.5236 -3.8221 -3.6308 -1.5834
-1.2130 5.7946 6.0223
k =-0.1667-0.2887 0.0000 ( 5747 PWs) bands (ev):
-99.4098 -62.6606 -62.6316 -62.6056 -22.0381 -20.7870 -9.0512 -8.4927
-8.0733 -7.2622 -6.8128 -4.5875 -4.5236 -3.8221 -3.6308 -1.5834
-1.2130 5.7946 6.0223
k = 0.5000 0.0962 0.0000 ( 5694 PWs) bands (ev):
-99.4070 -62.6830 -62.6445 -62.6013 -21.3223 -20.9378 -9.4426 -8.7081
-7.6608 -7.0522 -6.9063 -5.4899 -4.7333 -4.3762 -3.7009 -1.4375
-1.1880 8.3529 8.5062
k =-0.0000-0.1925 0.0000 ( 5739 PWs) bands (ev):
-99.4126 -62.6356 -62.6211 -62.6098 -22.6105 -20.7133 -9.0124 -8.5870
-8.5734 -6.4855 -5.9038 -4.6675 -4.3210 -4.0300 -3.4450 -1.3692
-0.7989 4.3655 4.7549
k = 0.6667 0.0000 0.0000 ( 5664 PWs) bands (ev):
-99.4061 -62.6696 -62.6696 -62.5999 -21.0261 -21.0261 -8.9514 -8.9514
-8.3245 -6.6707 -6.6707 -6.1749 -5.1133 -3.8587 -3.8587 -1.4252
-1.4252 10.7650 11.0279
k = 0.1667-0.2887 0.0000 ( 5747 PWs) bands (ev):
-99.4098 -62.6606 -62.6316 -62.6056 -22.0381 -20.7870 -9.0512 -8.4927
-8.0733 -7.2622 -6.8128 -4.5875 -4.5236 -3.8221 -3.6308 -1.5834
-1.2130 5.7946 6.0223
k = 0.1667-0.0962 0.0000 ( 5739 PWs) bands (ev):
-99.4126 -62.6356 -62.6211 -62.6098 -22.6105 -20.7133 -9.0124 -8.5870
-8.5734 -6.4855 -5.9038 -4.6675 -4.3210 -4.0300 -3.4450 -1.3692
-0.7989 4.3655 4.7549
k =-0.3333-0.3849 0.0000 ( 5694 PWs) bands (ev):
-99.4070 -62.6830 -62.6445 -62.6013 -21.3223 -20.9378 -9.4426 -8.7081
-7.6608 -7.0522 -6.9063 -5.4899 -4.7333 -4.3762 -3.7009 -1.4375
-1.1880 8.3529 8.5062
k = 0.3333-0.1925 0.0000 ( 5702 PWs) bands (ev):
-99.4089 -62.6738 -62.6300 -62.6041 -21.8100 -20.8354 -9.3472 -8.3038
-8.1719 -7.3793 -6.3555 -4.9671 -4.3437 -4.2090 -3.8616 -1.6817
-0.8524 6.4228 6.6377
k =-0.1667-0.4811 0.0000 ( 5694 PWs) bands (ev):
-99.4070 -62.6830 -62.6445 -62.6013 -21.3223 -20.9378 -9.4426 -8.7081
-7.6608 -7.0522 -6.9063 -5.4899 -4.7333 -4.3762 -3.7009 -1.4375
-1.1880 8.3529 8.5062
k =-0.5000 0.2887 0.0000 ( 5654 PWs) bands (ev):
-99.4070 -62.6928 -62.6345 -62.6012 -21.1361 -21.1235 -9.9680 -8.0694
-8.0182 -7.0996 -6.1523 -5.3298 -4.8502 -4.7148 -4.0901 -1.3686
-0.7684 8.7221 9.4462
k =-1.0000 0.0000 0.0000 ( 5654 PWs) bands (ev):
-99.4070 -62.6928 -62.6345 -62.6012 -21.1361 -21.1235 -9.9680 -8.0694
-8.0182 -7.0996 -6.1523 -5.3298 -4.8502 -4.7148 -4.0901 -1.3686
-0.7684 8.7221 9.4462
k =-0.1667 0.2887 0.0000 ( 5747 PWs) bands (ev):
-99.4098 -62.6606 -62.6316 -62.6056 -22.0381 -20.7870 -9.0512 -8.4927
-8.0733 -7.2622 -6.8128 -4.5875 -4.5236 -3.8221 -3.6308 -1.5834
-1.2130 5.7946 6.0223
k =-0.6667 0.0000 0.0000 ( 5664 PWs) bands (ev):
-99.4061 -62.6696 -62.6696 -62.5999 -21.0261 -21.0261 -8.9514 -8.9514
-8.3245 -6.6707 -6.6707 -6.1749 -5.1133 -3.8587 -3.8587 -1.4252
-1.4252 10.7650 11.0279
k = 0.5000-0.0962 0.0000 ( 5694 PWs) bands (ev):
-99.4070 -62.6830 -62.6445 -62.6013 -21.3223 -20.9378 -9.4426 -8.7081
-7.6608 -7.0522 -6.9063 -5.4899 -4.7333 -4.3762 -3.7009 -1.4375
-1.1880 8.3529 8.5062
k =-0.0000-0.3849 0.0000 ( 5702 PWs) bands (ev):
-99.4089 -62.6738 -62.6300 -62.6041 -21.8100 -20.8354 -9.3472 -8.3038
-8.1719 -7.3793 -6.3555 -4.9671 -4.3437 -4.2090 -3.8616 -1.6817
-0.8524 6.4228 6.6377
k =-0.1667 0.4811 0.0000 ( 5694 PWs) bands (ev):
-99.4070 -62.6830 -62.6445 -62.6013 -21.3223 -20.9378 -9.4426 -8.7081
-7.6608 -7.0522 -6.9063 -5.4899 -4.7333 -4.3762 -3.7009 -1.4375
-1.1880 8.3529 8.5062
k =-0.6667 0.1925 0.0000 ( 5694 PWs) bands (ev):
-99.4070 -62.6830 -62.6445 -62.6013 -21.3223 -20.9378 -9.4426 -8.7081
-7.6608 -7.0522 -6.9063 -5.4899 -4.7333 -4.3762 -3.7009 -1.4375
-1.1880 8.3529 8.5062
the Fermi energy is -3.0884 ev
Writing output data file CoO2.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) = ( 1 0 0 )
( -1 -1 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) = ( -1 0 0 )
( 1 1 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 = 343.4699 ( 16155 G-vectors) FFT grid: ( 40, 40,216)
G cutoff = 171.7350 ( 5694 G-vectors) smooth grid: ( 27, 27,150)
Number of k (and k+q if q/=0) points = 52 mv smearing, width (Ry) = 0.0100
cart. coord. (in units 2pi/alat)
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 2) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0000000
k ( 3) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
k ( 4) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k ( 5) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
k ( 6) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0000000
k ( 7) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k ( 8) = ( -1.0000000 -0.5773503 0.0000000), wk = 0.0000000
k ( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 10) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0000000
k ( 11) = ( 0.5000000 0.0962250 0.0000000), wk = 0.1111111
k ( 12) = ( -0.0000000 -0.1924501 0.0000000), wk = 0.0000000
k ( 13) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
k ( 14) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0000000
k ( 15) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.1111111
k ( 16) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0000000
k ( 17) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k ( 18) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0000000
k ( 19) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
k ( 20) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
k ( 21) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
k ( 22) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0000000
k ( 23) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.1111111
k ( 24) = ( -0.0000000 -0.3849002 0.0000000), wk = 0.0000000
k ( 25) = ( -0.1666667 0.4811252 0.0000000), wk = 0.1111111
k ( 26) = ( -0.6666667 0.1924501 0.0000000), wk = 0.0000000
k ( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 28) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0000000
k ( 29) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556
k ( 30) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0000000
k ( 31) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556
k ( 32) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0000000
k ( 33) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k ( 34) = ( -1.0000000 -0.5773503 0.0000000), wk = 0.0000000
k ( 35) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 36) = ( -0.1666667 -0.2886751 0.0000000), wk = 0.0000000
k ( 37) = ( 0.5000000 0.0962250 0.0000000), wk = 0.1111111
k ( 38) = ( -0.0000000 -0.1924501 0.0000000), wk = 0.0000000
k ( 39) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556
k ( 40) = ( 0.1666667 -0.2886751 0.0000000), wk = 0.0000000
k ( 41) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.1111111
k ( 42) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0000000
k ( 43) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.1111111
k ( 44) = ( -0.1666667 -0.4811252 0.0000000), wk = 0.0000000
k ( 45) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0555556
k ( 46) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000
k ( 47) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
k ( 48) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0000000
k ( 49) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.1111111
k ( 50) = ( -0.0000000 -0.3849002 0.0000000), wk = 0.0000000
k ( 51) = ( -0.1666667 0.4811252 0.0000000), wk = 0.1111111
k ( 52) = ( -0.6666667 0.1924501 0.0000000), wk = 0.0000000
cryst. coord.
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 2) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k ( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
k ( 4) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k ( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k ( 6) = ( -0.0000000 -0.1666667 0.0000000), wk = 0.0000000
k ( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
k ( 8) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k ( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1111111
k ( 10) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0000000
k ( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111
k ( 12) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0000000
k ( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
k ( 14) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0000000
k ( 15) = ( 0.1666667 0.0000000 0.0000000), wk = 0.1111111
k ( 16) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0000000
k ( 17) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 18) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0000000
k ( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
k ( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k ( 21) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
k ( 22) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.1111111
k ( 24) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 25) = ( -0.5000000 0.3333333 0.0000000), wk = 0.1111111
k ( 26) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0000000
k ( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k ( 28) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000
k ( 29) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
k ( 30) = ( 0.0000000 -0.3333333 0.0000000), wk = 0.0000000
k ( 31) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k ( 32) = ( -0.0000000 -0.1666667 0.0000000), wk = 0.0000000
k ( 33) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
k ( 34) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
k ( 35) = ( 0.1666667 0.1666667 0.0000000), wk = 0.1111111
k ( 36) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0000000
k ( 37) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111
k ( 38) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0000000
k ( 39) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556
k ( 40) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0000000
k ( 41) = ( 0.1666667 0.0000000 0.0000000), wk = 0.1111111
k ( 42) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0000000
k ( 43) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1111111
k ( 44) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0000000
k ( 45) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0555556
k ( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000
k ( 47) = ( -0.3333333 0.1666667 0.0000000), wk = 0.0555556
k ( 48) = ( -0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 49) = ( 0.3333333 0.1666667 0.0000000), wk = 0.1111111
k ( 50) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0000000
k ( 51) = ( -0.5000000 0.3333333 0.0000000), wk = 0.1111111
k ( 52) = ( -0.5000000 -0.1666667 0.0000000), wk = 0.0000000
Atomic wfc used for the DFT+U projector are orthogonalized
Total time spent up to now is:
HP : 1m38.41s CPU 1m40.27s WALL
=--------------------------------------------=
START SOLVING THE LINEAR SYSTEM
=--------------------------------------------=
atom # 1 q point # 2 iter # 1
chi: 1 -1.7506232170
Average number of iter. to solve lin. system: 52.2
Total CPU time : 111.8 s
atom # 1 q point # 2 iter # 2
chi: 1 15.3610745588 residue: 17.1116977758
Average number of iter. to solve lin. system: 27.3
Total CPU time : 119.1 s
atom # 1 q point # 2 iter # 3
chi: 1 -0.1564617001 residue: 15.5175362589
Average number of iter. to solve lin. system: 22.6
Total CPU time : 126.5 s
atom # 1 q point # 2 iter # 4
chi: 1 -0.2339679273 residue: 0.0775062272
Average number of iter. to solve lin. system: 26.8
Total CPU time : 133.2 s
atom # 1 q point # 2 iter # 5
chi: 1 -0.1642624345 residue: 0.0697054928
Average number of iter. to solve lin. system: 23.2
Total CPU time : 140.5 s
atom # 1 q point # 2 iter # 6
chi: 1 -0.1325664811 residue: 0.0316959533
Average number of iter. to solve lin. system: 24.1
Total CPU time : 146.6 s
atom # 1 q point # 2 iter # 7
chi: 1 -0.1330203836 residue: 0.0004539025
Average number of iter. to solve lin. system: 26.6
Total CPU time : 153.0 s
atom # 1 q point # 2 iter # 8
chi: 1 -0.1339469360 residue: 0.0009265524
Average number of iter. to solve lin. system: 27.3
Total CPU time : 159.5 s
atom # 1 q point # 2 iter # 9
chi: 1 -0.1331826334 residue: 0.0007643026
Average number of iter. to solve lin. system: 27.0
Total CPU time : 166.2 s
atom # 1 q point # 2 iter # 10
chi: 1 -0.1331992326 residue: 0.0000165992
Average number of iter. to solve lin. system: 26.5
Total CPU time : 172.9 s
atom # 1 q point # 2 iter # 11
chi: 1 -0.1327751138 residue: 0.0004241188
Average number of iter. to solve lin. system: 27.2
Total CPU time : 179.4 s
atom # 1 q point # 2 iter # 12
chi: 1 -0.1329724841 residue: 0.0001973703
Average number of iter. to solve lin. system: 24.9
Total CPU time : 185.8 s
atom # 1 q point # 2 iter # 13
chi: 1 -0.1329422862 residue: 0.0000301979
Average number of iter. to solve lin. system: 29.1
Total CPU time : 192.8 s
atom # 1 q point # 2 iter # 14
chi: 1 -0.1330346842 residue: 0.0000923980
Average number of iter. to solve lin. system: 24.3
Total CPU time : 199.1 s
atom # 1 q point # 2 iter # 15
chi: 1 -0.1330325583 residue: 0.0000021259
Average number of iter. to solve lin. system: 25.4
Total CPU time : 205.4 s
atom # 1 q point # 2 iter # 16
chi: 1 -0.1330295105 residue: 0.0000030478
Average number of iter. to solve lin. system: 27.4
Total CPU time : 212.0 s
atom # 1 q point # 2 iter # 17
chi: 1 -0.1330778285 residue: 0.0000483180
Average number of iter. to solve lin. system: 26.2
Total CPU time : 218.4 s
atom # 1 q point # 2 iter # 18
chi: 1 -0.1330413366 residue: 0.0000364919
Average number of iter. to solve lin. system: 24.2
Total CPU time : 224.6 s
atom # 1 q point # 2 iter # 19
chi: 1 -0.1330455980 residue: 0.0000042615
Average number of iter. to solve lin. system: 25.0
Total CPU time : 230.8 s
atom # 1 q point # 2 iter # 20
chi: 1 -0.1330472783 residue: 0.0000016803
Average number of iter. to solve lin. system: 28.6
Total CPU time : 237.6 s
atom # 1 q point # 2 iter # 21
chi: 1 -0.1330465400 residue: 0.0000007383
Average number of iter. to solve lin. system: 25.2
Total CPU time : 243.8 s
atom # 1 q point # 2 iter # 22
chi: 1 -0.1330464563 residue: 0.0000000837
Average number of iter. to solve lin. system: 28.1
Total CPU time : 250.7 s
atom # 1 q point # 2 iter # 23
chi: 1 -0.1330464753 residue: 0.0000000191
Average number of iter. to solve lin. system: 27.6
Total CPU time : 257.5 s
atom # 1 q point # 2 iter # 24
chi: 1 -0.1330465526 residue: 0.0000000772
Average number of iter. to solve lin. system: 27.0
Total CPU time : 264.0 s
atom # 1 q point # 2 iter # 25
chi: 1 -0.1330465446 residue: 0.0000000079
Average number of iter. to solve lin. system: 28.3
Total CPU time : 270.6 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 = -0.500000000 -0.288675135 0.000000000
Number of q in the star = 3
List of q in the star:
1 -0.500000000 -0.288675135 0.000000000
2 -0.500000000 0.288675135 0.000000000
3 0.000000000 -0.577350269 0.000000000
Post-processing calculation of Hubbard parameters ...
PRINTING TIMING FROM PWSCF ROUTINES:
init_run : 0.87s CPU 0.87s WALL ( 1 calls)
electrons : 10.84s CPU 10.96s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
wfcinit:atom : 0.01s CPU 0.01s WALL ( 52 calls)
wfcinit:wfcr : 0.44s CPU 0.45s WALL ( 52 calls)
potinit : 0.20s CPU 0.20s WALL ( 1 calls)
hinit0 : 0.29s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 10.83s CPU 10.96s WALL ( 1 calls)
v_of_rho : 0.11s CPU 0.11s WALL ( 2 calls)
v_h : 0.00s CPU 0.00s WALL ( 2 calls)
v_xc : 0.11s CPU 0.11s WALL ( 2 calls)
newd : 0.12s CPU 0.13s WALL ( 2 calls)
PAW_pot : 0.27s CPU 0.28s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.32s CPU 0.34s WALL ( 1182 calls)
cegterg : 10.29s CPU 10.39s WALL ( 117 calls)
Called by sum_band:
Called by *egterg:
h_psi : 158.48s CPU 162.46s WALL ( 45174 calls)
s_psi : 6.95s CPU 6.28s WALL ( 89220 calls)
g_psi : 0.05s CPU 0.07s WALL ( 2035 calls)
cdiaghg : 1.78s CPU 1.80s WALL ( 2087 calls)
cegterg:over : 0.56s CPU 0.55s WALL ( 2035 calls)
cegterg:upda : 0.58s CPU 0.58s WALL ( 2035 calls)
cegterg:last : 0.21s CPU 0.21s WALL ( 273 calls)
Called by h_psi:
h_psi:pot : 156.35s CPU 159.65s WALL ( 45174 calls)
h_psi:calbec : 4.66s CPU 4.39s WALL ( 45174 calls)
vloc_psi : 148.44s CPU 151.82s WALL ( 45174 calls)
add_vuspsi : 3.20s CPU 3.32s WALL ( 45174 calls)
vhpsi : 1.83s CPU 2.31s WALL ( 45174 calls)
General routines
calbec : 9.43s CPU 9.73s WALL ( 135406 calls)
fft : 1.51s CPU 1.52s WALL ( 1517 calls)
ffts : 0.11s CPU 0.12s WALL ( 404 calls)
fftw : 152.06s CPU 149.41s WALL ( 848766 calls)
interpolate : 0.26s CPU 0.27s WALL ( 196 calls)
davcio : 3.08s CPU 3.30s WALL ( 51812 calls)
Parallel routines
fft_scatt_xy : 12.55s CPU 17.58s WALL ( 850687 calls)
fft_scatt_yz : 33.64s CPU 28.54s WALL ( 850687 calls)
Hubbard U routines
vhpsi : 1.83s CPU 2.31s WALL ( 45174 calls)
PAW routines
PAW_pot : 0.27s CPU 0.28s WALL ( 2 calls)
init_vloc : 0.12s CPU 0.12s WALL ( 2 calls)
init_us_1 : 0.14s CPU 0.14s WALL ( 2 calls)
newd : 0.12s CPU 0.13s WALL ( 2 calls)
add_vuspsi : 3.20s CPU 3.32s WALL ( 45174 calls)
PRINTING TIMING FROM HP ROUTINES:
hp_setup_q : 0.45s CPU 0.45s WALL ( 2 calls)
hp_init_q : 0.12s CPU 0.13s WALL ( 2 calls)
hp_solve_lin : 251.75s CPU 256.91s WALL ( 2 calls)
hp_dvpsi_per : 0.12s CPU 0.13s WALL ( 958 calls)
hp_dnsq : 0.18s CPU 0.28s WALL ( 47 calls)
hp_symdnsq : 0.00s CPU 0.00s WALL ( 47 calls)
hp_dnstot_su : 0.00s CPU 0.00s WALL ( 1 calls)
hp_rotate_dn : 0.00s CPU 0.00s WALL ( 4 calls)
hp_calc_chi : 0.00s CPU 0.00s WALL ( 1 calls)
hp_vpsifft : 5.16s CPU 5.44s WALL ( 918 calls)
hp_sphi : 0.10s CPU 0.11s WALL ( 2 calls)
hp_ef_shift : 0.09s CPU 0.09s WALL ( 22 calls)
hp_run_nscf : 11.71s CPU 11.85s WALL ( 1 calls)
hp_psymdvscf : 10.81s CPU 10.81s WALL ( 47 calls)
PRINTING TIMING FROM LR MODULE:
ortho : 0.47s CPU 0.49s WALL ( 958 calls)
cgsolve : 175.65s CPU 179.81s WALL ( 958 calls)
ch_psi : 170.50s CPU 174.92s WALL ( 42970 calls)
incdrhoscf : 5.86s CPU 6.07s WALL ( 958 calls)
localdos : 0.14s CPU 0.16s WALL ( 1 calls)
dv_of_drho : 2.04s CPU 2.04s WALL ( 47 calls)
mix_pot : 0.49s CPU 0.82s WALL ( 47 calls)
setup_dgc : 0.36s CPU 0.36s WALL ( 2 calls)
setup_dmuxc : 0.08s CPU 0.08s WALL ( 2 calls)
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 2 calls)
cft_wave : 4.96s CPU 5.00s WALL ( 27312 calls)
USPP ROUTINES:
newdq : 3.11s CPU 3.11s WALL ( 47 calls)
adddvscf : 0.29s CPU 0.27s WALL ( 918 calls)
addusdbec : 0.18s CPU 0.17s WALL ( 958 calls)
addusldos : 0.08s CPU 0.08s WALL ( 1 calls)
HP : 4m25.24s CPU 4m30.61s WALL
This run was terminated on: 10:29:54 7Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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