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Program PWSCF v.6.5 starts on 14Apr2020 at 17:37:32
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 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Fft bands division: nmany = 1
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 C.UPF: wavefunction(s) 3d 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 91 91 30 1160 1160 222
Max 92 92 31 1162 1162 225
Sum 367 367 121 4645 4645 893
bravais-lattice index = 2
lattice parameter (alat) = 6.6400 a.u.
unit-cell volume = 73.1887 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-12
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 6.640000 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 C read from file:
/group2/jmlim/program/qe-dev-dvscf/pseudo/C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
C 4.00 12.01078 C ( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 16
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.08 MB
Estimated total dynamical RAM > 4.32 MB
Initial potential from superposition of free atoms
starting charge 7.99993, renormalised to 8.00000
Starting wfcs are 18 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -22.87518081 Ry
estimated scf accuracy < 0.13895477 Ry
iteration # 2 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.74E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -22.88784367 Ry
estimated scf accuracy < 0.00199566 Ry
iteration # 3 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.49E-05, avg # of iterations = 2.1
total cpu time spent up to now is 0.2 secs
total energy = -22.88820462 Ry
estimated scf accuracy < 0.00006810 Ry
iteration # 4 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.51E-07, avg # of iterations = 2.5
total cpu time spent up to now is 0.3 secs
total energy = -22.88822240 Ry
estimated scf accuracy < 0.00000201 Ry
iteration # 5 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.51E-08, avg # of iterations = 2.4
total cpu time spent up to now is 0.3 secs
total energy = -22.88822307 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.76E-10, avg # of iterations = 2.9
total cpu time spent up to now is 0.4 secs
total energy = -22.88822308 Ry
estimated scf accuracy < 4.5E-10 Ry
iteration # 7 ecut= 60.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.59E-12, avg # of iterations = 2.7
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev):
-8.0533 13.8192 13.8192 13.8192
k =-0.1667 0.1667-0.1667 ( 570 PWs) bands (ev):
-7.2599 10.0033 12.7569 12.7569
k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev):
-4.9272 4.2729 11.4198 11.4198
k = 0.5000-0.5000 0.5000 ( 580 PWs) bands (ev):
-1.9354 0.0248 10.9256 10.9256
k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev):
-6.9966 11.1424 11.1424 11.6591
k =-0.1667 0.5000-0.1667 ( 579 PWs) bands (ev):
-5.1776 6.4917 9.8380 10.3659
k = 0.6667-0.3333 0.6667 ( 574 PWs) bands (ev):
-2.0435 1.5239 8.7449 9.7081
k = 0.5000-0.1667 0.5000 ( 575 PWs) bands (ev):
-3.1845 3.0786 8.0211 10.7545
k = 0.3333 0.0000 0.3333 ( 572 PWs) bands (ev):
-5.9529 8.0846 8.8485 12.3994
k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev):
-3.8953 6.7036 8.3073 8.3073
k = 0.8333-0.1667 0.8333 ( 576 PWs) bands (ev):
-1.2095 3.5929 5.8711 7.9710
k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev):
-0.2973 2.8048 4.0671 8.9606
k = 0.0000-1.0000 0.0000 ( 588 PWs) bands (ev):
0.9566 0.9566 7.2862 7.2862
k = 0.6667-0.3333 1.0000 ( 574 PWs) bands (ev):
-2.9164 5.1111 6.2588 8.8446
k = 0.5000-0.1667 0.8333 ( 574 PWs) bands (ev):
-0.1249 1.8445 5.8317 7.6454
k =-0.3333-1.0000 0.0000 ( 584 PWs) bands (ev):
1.5707 1.5707 5.6853 5.6853
highest occupied level (ev): 13.8192
! total energy = -22.88822308 Ry
estimated scf accuracy < 9.6E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = 8.33579909 Ry
hartree contribution = 1.88121252 Ry
xc contribution = -7.14476219 Ry
ewald contribution = -25.96047251 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 19.36
0.00013161 0.00000000 -0.00000000 19.36 0.00 -0.00
0.00000000 0.00013161 -0.00000000 0.00 19.36 -0.00
-0.00000000 -0.00000000 0.00013161 -0.00 -0.00 19.36
Writing output data file /group2/jmlim/program/qe-dev-dvscf/tempdir/diam.save/
init_run : 0.06s CPU 0.06s WALL ( 1 calls)
electrons : 0.29s CPU 0.31s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.24s CPU 0.26s WALL ( 7 calls)
sum_band : 0.04s CPU 0.04s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 272 calls)
cegterg : 0.23s CPU 0.25s WALL ( 112 calls)
Called by *egterg:
cdiaghg : 0.03s CPU 0.03s WALL ( 378 calls)
h_psi : 0.22s CPU 0.24s WALL ( 394 calls)
g_psi : 0.00s CPU 0.00s WALL ( 266 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 394 calls)
vloc_psi : 0.20s CPU 0.22s WALL ( 394 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 394 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 474 calls)
fft : 0.01s CPU 0.00s WALL ( 28 calls)
ffts : 0.00s CPU 0.00s WALL ( 7 calls)
fftw : 0.20s CPU 0.23s WALL ( 3582 calls)
Parallel routines
fft_scatt_xy : 0.02s CPU 0.03s WALL ( 3617 calls)
fft_scatt_yz : 0.06s CPU 0.07s WALL ( 3617 calls)
PWSCF : 0.39s CPU 0.43s WALL
This run was terminated on: 17:37:32 14Apr2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
