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pw_CPU.out
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Program PWSCF v.7.2 starts on 8May2023 at 5: 2:37
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
514509 MiB available memory on the printing compute node when the environment starts
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) = 4
file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1165 1165 361 26565 26565 4573
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.3352 a.u.
unit-cell volume = 275.9921 (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 = 80.0000 Ry
charge density cutoff = 320.0000 Ry
scf convergence threshold = 2.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 10.335200 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 Si read from file:
../pseudo/Si.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: c39c59da582df4a0d9f10159256ea34e
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1141 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
Si 4.00 28.08500 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
number of k points= 408
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 26565 G-vectors FFT dimensions: ( 48, 48, 48)
Estimated max dynamical RAM per process > 181.37 MB
Initial potential from superposition of free atoms
starting charge 7.9989, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 6.2 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.98E-04, avg # of iterations = 1.4
total cpu time spent up to now is 26.7 secs
total energy = -93.45106763 Ry
estimated scf accuracy < 0.05184350 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 35.6 secs
total energy = -93.45284831 Ry
estimated scf accuracy < 0.00283639 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-05, avg # of iterations = 2.7
total cpu time spent up to now is 47.5 secs
total energy = -93.45360722 Ry
estimated scf accuracy < 0.00010083 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 4.2
total cpu time spent up to now is 61.8 secs
total energy = -93.45368188 Ry
estimated scf accuracy < 0.00001077 Ry
iteration # 5 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 3.6
total cpu time spent up to now is 75.0 secs
total energy = -93.45368697 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 6 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.57E-09, avg # of iterations = 5.1
total cpu time spent up to now is 90.7 secs
total energy = -93.45368726 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-09, avg # of iterations = 2.1
total cpu time spent up to now is 101.8 secs
total energy = -93.45368729 Ry
estimated scf accuracy < 3.6E-09 Ry
iteration # 8 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.49E-11, avg # of iterations = 5.0
total cpu time spent up to now is 116.7 secs
total energy = -93.45368729 Ry
estimated scf accuracy < 5.0E-10 Ry
iteration # 9 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.29E-12, avg # of iterations = 2.4
total cpu time spent up to now is 127.2 secs
total energy = -93.45368729 Ry
estimated scf accuracy < 5.5E-10 Ry
iteration # 10 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.29E-12, avg # of iterations = 1.0
total cpu time spent up to now is 136.1 secs
End of self-consistent calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied level (ev): 5.9607
! total energy = -93.45368729 Ry
total all-electron energy = -1160.145417 Ry
estimated scf accuracy < 1.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.57213967 Ry
hartree contribution = 1.11907728 Ry
xc contribution = -12.28289946 Ry
ewald contribution = -16.67868425 Ry
one-center paw contrib. = -71.18332054 Ry
convergence has been achieved in 10 iterations
Writing all to output data dir ./pwscf.save/
init_run : 5.86s CPU 6.04s WALL ( 1 calls)
electrons : 129.31s CPU 129.87s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.40s CPU 5.46s WALL ( 1 calls)
potinit : 0.16s CPU 0.18s WALL ( 1 calls)
hinit0 : 0.17s CPU 0.25s WALL ( 1 calls)
Called by electrons:
c_bands : 111.58s CPU 111.94s WALL ( 11 calls)
sum_band : 15.97s CPU 16.08s WALL ( 11 calls)
v_of_rho : 0.24s CPU 0.24s WALL ( 11 calls)
newd : 0.20s CPU 0.27s WALL ( 11 calls)
PAW_pot : 1.46s CPU 1.47s WALL ( 11 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 3.72s CPU 3.75s WALL ( 9384 calls)
init_us_2:cp : 3.71s CPU 3.74s WALL ( 9384 calls)
cegterg : 87.75s CPU 88.05s WALL ( 4488 calls)
Called by *egterg:
cdiaghg : 0.25s CPU 0.28s WALL ( 16584 calls)
h_psi : 86.58s CPU 86.88s WALL ( 17400 calls)
s_psi : 2.19s CPU 2.20s WALL ( 17400 calls)
g_psi : 0.28s CPU 0.28s WALL ( 12504 calls)
Called by h_psi:
h_psi:calbec : 2.21s CPU 2.22s WALL ( 17400 calls)
vloc_psi : 82.02s CPU 82.29s WALL ( 17400 calls)
add_vuspsi : 2.20s CPU 2.21s WALL ( 17400 calls)
General routines
calbec : 2.71s CPU 2.72s WALL ( 21888 calls)
fft : 0.08s CPU 0.10s WALL ( 122 calls)
ffts : 0.01s CPU 0.01s WALL ( 11 calls)
fftw : 88.99s CPU 89.28s WALL ( 134538 calls)
PWSCF : 2m15.28s CPU 2m19.98s WALL
This run was terminated on: 5: 4:57 8May2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=