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Program PWSCF v.6.3 starts on 6Sep2018 at 12:40:16
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
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Ag.pbe-dn-rrkjus_psl.0.1.UPF: wavefunction(s) 4D renormalized
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 82 39 13 1388 479 92
Max 83 40 14 1392 484 95
Sum 661 313 109 11113 3839 749
bravais-lattice index = 2
lattice parameter (alat) = 7.7200 a.u.
unit-cell volume = 115.0249 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 7.720000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ag read from file:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ag.pbe-dn-rrkjus_psl.0.1.UPF
MD5 check sum: 6329989e338bf9c1265fe6a4b55e1cb9
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
Using radial grid of 1237 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
atomic species valence mass pseudopotential
Ag 11.00 107.86820 Ag( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ag tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 11113 G-vectors FFT dimensions: ( 32, 32, 32)
Smooth grid: 3839 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 6.71 MB
Estimated total dynamical RAM > 53.66 MB
Initial potential from superposition of free atoms
starting charge 10.99960, renormalised to 11.00000
Starting wfcs are 9 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.15E-05, avg # of iterations = 2.7
total cpu time spent up to now is 0.6 secs
total energy = -94.92965229 Ry
Harris-Foulkes estimate = -94.93096793 Ry
estimated scf accuracy < 0.00244343 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.22E-05, avg # of iterations = 2.1
total cpu time spent up to now is 0.6 secs
total energy = -94.93023502 Ry
Harris-Foulkes estimate = -94.93112648 Ry
estimated scf accuracy < 0.00165227 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -94.93061274 Ry
Harris-Foulkes estimate = -94.93060204 Ry
estimated scf accuracy < 0.00001386 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-07, avg # of iterations = 3.2
total cpu time spent up to now is 0.7 secs
total energy = -94.93062658 Ry
Harris-Foulkes estimate = -94.93062735 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -94.93062674 Ry
Harris-Foulkes estimate = -94.93062682 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -94.93062680 Ry
Harris-Foulkes estimate = -94.93062680 Ry
estimated scf accuracy < 9.4E-10 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.50E-12, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
total energy = -94.93062680 Ry
Harris-Foulkes estimate = -94.93062680 Ry
estimated scf accuracy < 4.3E-09 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.50E-12, avg # of iterations = 2.2
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 513 PWs) bands (ev):
5.7544 8.2376 8.4454 8.4454 9.3324 9.3324 29.0700 30.9167
33.2778 33.2778
k =-0.3750 0.3750-0.1250 ( 497 PWs) bands (ev):
7.1586 8.2710 8.6139 8.6864 9.3128 10.5776 23.0119 27.2622
31.5897 33.9357
k = 0.3750-0.3750 0.6250 ( 487 PWs) bands (ev):
6.9736 8.1510 8.5418 9.3456 10.1869 13.3874 17.3277 27.9398
29.5706 29.9753
k = 0.1250-0.1250 0.3750 ( 497 PWs) bands (ev):
6.7741 7.9294 8.6160 8.7539 9.3666 9.6472 26.2905 30.0091
30.1629 32.6461
k =-0.1250 0.6250 0.1250 ( 488 PWs) bands (ev):
7.2050 7.4608 9.0067 9.3205 10.0582 11.1844 23.7145 26.5672
26.7310 30.2529
k = 0.6250-0.1250 0.8750 ( 491 PWs) bands (ev):
7.3420 7.6377 8.5916 9.4672 10.2136 16.4535 18.9704 21.9382
23.7465 32.8160
k = 0.3750 0.1250 0.6250 ( 490 PWs) bands (ev):
7.4364 8.0148 8.3493 9.1085 9.8802 12.8320 20.5011 24.9771
27.3663 32.6418
k =-0.1250-0.8750 0.1250 ( 482 PWs) bands (ev):
6.8779 7.0503 9.7742 9.8707 10.2912 14.4949 21.1137 22.1590
24.7545 30.2069
k =-0.3750 0.3750 0.3750 ( 492 PWs) bands (ev):
6.7930 8.3851 8.3851 9.9422 9.9422 10.6006 19.6008 29.4845
31.8810 31.8810
k = 0.3750-0.3750 1.1250 ( 487 PWs) bands (ev):
7.4175 7.9825 8.6076 9.0439 9.9114 15.2875 18.1173 22.9324
28.4058 30.0726
the Fermi energy is 12.9939 ev
! total energy = -94.93062680 Ry
Harris-Foulkes estimate = -94.93062680 Ry
estimated scf accuracy < 1.8E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -0.76930960 Ry
hartree contribution = 13.39576923 Ry
xc contribution = -35.69554311 Ry
ewald contribution = -71.86118018 Ry
smearing contrib. (-TS) = -0.00036313 Ry
convergence has been achieved in 8 iterations
Writing output data file Ag.save/
init_run : 0.09s CPU 0.09s WALL ( 1 calls)
electrons : 0.33s CPU 0.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.21s CPU 0.22s WALL ( 9 calls)
sum_band : 0.07s CPU 0.07s WALL ( 9 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
newd : 0.03s CPU 0.03s WALL ( 9 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 190 calls)
cegterg : 0.20s CPU 0.21s WALL ( 90 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 90 calls)
addusdens : 0.04s CPU 0.04s WALL ( 9 calls)
Called by *egterg:
h_psi : 0.13s CPU 0.14s WALL ( 334 calls)
s_psi : 0.00s CPU 0.00s WALL ( 334 calls)
g_psi : 0.00s CPU 0.00s WALL ( 234 calls)
cdiaghg : 0.05s CPU 0.06s WALL ( 314 calls)
Called by h_psi:
h_psi:pot : 0.13s CPU 0.14s WALL ( 334 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 334 calls)
vloc_psi : 0.13s CPU 0.13s WALL ( 334 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 334 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 424 calls)
fft : 0.01s CPU 0.01s WALL ( 116 calls)
ffts : 0.00s CPU 0.00s WALL ( 18 calls)
fftw : 0.14s CPU 0.15s WALL ( 5804 calls)
interpolate : 0.00s CPU 0.00s WALL ( 9 calls)
Parallel routines
fft_scatt_xy : 0.01s CPU 0.02s WALL ( 5938 calls)
fft_scatt_yz : 0.06s CPU 0.06s WALL ( 5938 calls)
PWSCF : 0.84s CPU 0.85s WALL
This run was terminated on: 12:40:16 6Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
