scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/kcw_wann_sym/benchmark.out.git.inp=Si.sc...

279 lines
10 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.7.4 starts on 6Feb2025 at 16:32:13
Git branch: SAWFinDEV
Last git commit: 9ade76a4decd37fd9abb92f7cbb03e68d8aede0d
Last git commit date: Thu Feb 6 13:38:09 2025 +0100
Last git commit subject: Merge branch 'KCW_symrho_G' of gitlab.com:ncolonna
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
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
205973 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 295 295 91 3287 3287 609
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 10.2631 a.u.
unit-cell volume = 270.2564 (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 = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf convergence threshold = 1.0E-10
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)= 10.263102 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.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
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= 8
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 2.75 MB
Initial potential from superposition of free atoms
starting charge 7.9990, renormalised to 8.0000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 29.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 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 0.0 secs
total energy = -15.65232668 Ry
estimated scf accuracy < 0.10238584 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-03, avg # of iterations = 1.4
total cpu time spent up to now is 0.1 secs
total energy = -15.65712440 Ry
estimated scf accuracy < 0.00494751 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.18E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.65761973 Ry
estimated scf accuracy < 0.00008322 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 2.6
total cpu time spent up to now is 0.1 secs
total energy = -15.65764502 Ry
estimated scf accuracy < 0.00000111 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 5.1
total cpu time spent up to now is 0.1 secs
total energy = -15.65764634 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.01E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -15.65764636 Ry
estimated scf accuracy < 2.1E-10 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.65E-12, avg # of iterations = 5.6
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
-5.6677 6.3478 6.3478 6.3478
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
-3.2900 -0.7399 5.1127 5.1127
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.2900 -0.7399 5.1127 5.1127
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
-1.4879 -1.4879 3.4057 3.4057
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
-3.2900 -0.7399 5.1127 5.1127
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
-1.4879 -1.4879 3.4057 3.4057
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
-1.4879 -1.4879 3.4057 3.4057
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
-3.2900 -0.7399 5.1127 5.1127
highest occupied level (ev): 6.3478
! total energy = -15.65764636 Ry
estimated scf accuracy < 5.6E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.74738771 Ry
hartree contribution = 1.25270214 Ry
xc contribution = -4.86188441 Ry
ewald contribution = -16.79585180 Ry
convergence has been achieved in 7 iterations
Writing all to output data dir ./out/Si.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.14s CPU 0.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s 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 : 0.10s CPU 0.11s WALL ( 7 calls)
sum_band : 0.03s CPU 0.03s WALL ( 7 calls)
v_of_rho : 0.01s CPU 0.01s 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 ( 120 calls)
cegterg : 0.10s CPU 0.10s WALL ( 56 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.01s WALL ( 230 calls)
h_psi : 0.08s CPU 0.09s WALL ( 238 calls)
g_psi : 0.00s CPU 0.00s WALL ( 174 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 238 calls)
vloc_psi : 0.08s CPU 0.09s WALL ( 238 calls)
0.00s GPU ( 238 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 238 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 238 calls)
fft : 0.00s CPU 0.00s WALL ( 23 calls)
ffts : 0.00s CPU 0.00s WALL ( 7 calls)
fftw : 0.06s CPU 0.07s WALL ( 1802 calls)
Parallel routines
PWSCF : 0.17s CPU 0.19s WALL
This run was terminated on: 16:32:13 6Feb2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink