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Han Wang committed Sep 19, 2024
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47 changes: 47 additions & 0 deletions tests/qe.scf/na.in
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&control
calculation = 'scf'
restart_mode = 'from_scratch',
prefix = 'Na'
outdir = './tmp'
pseudo_dir = './'
/
&SYSTEM
ibrav=0,
nosym=.true.,
nat=3,
ntyp=1,
occupations = 'smearing',
smearing = 'gauss',
degauss = 0.02,
ecutwfc = 100,
ecutrho = 960,
lspinorb = .false.,
noncolin = .false.,
/
&ELECTRONS
conv_thr = 1.0d-9,
mixing_beta = 0.7,
electron_maxstep = 200,
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&ions
/
&cell
/
ATOMIC_SPECIES
Na 22.989769 Na_ONCV_PBE-1.0.upf
CELL_PARAMETERS {angstrom}
7.171683039200000 0.000000000000000 0.000000000000000
-4.270578118300000 5.761527588200000 0.000000000000000
-0.000000045600000 0.000000023000000 12.826457854999999
ATOMIC_POSITIONS (crystal)
Na 0.940587444301534 0.397635863676890 0.059472381901808
Na 0.059413515648061 0.602364552456546 0.559472465518034
Na 0.602364619812068 0.059413062489401 0.059472381901808
K_POINTS {automatic}
8 8 4 0 0 0

343 changes: 343 additions & 0 deletions tests/qe.scf/na.out
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Program PWSCF v.7.0 starts on 18Sep2024 at 9:37:38

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 & OpenMP), running on 32 processor cores
Number of MPI processes: 32
Threads/MPI process: 1

MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 32
124265 MiB available memory on the printing compute node when the environment starts

Waiting for input...
Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored

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
Message from routine setup:
no reason to have ecutrho>4*ecutwfc

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 352 146 40 56132 15094 2202
Max 353 147 41 56139 15101 2213
Sum 11267 4699 1301 1796313 483165 70641

Using Slab Decomposition



bravais-lattice index = 0
lattice parameter (alat) = 13.5525 a.u.
unit-cell volume = 3576.5316 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 1
number of electrons = 540.00
number of Kohn-Sham states= 324
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 960.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)

celldm(1)= 13.552517 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.595478 0.803372 0.000000 )
a(3) = ( -0.000000 0.000000 1.788486 )

reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.741223 0.000000 )
b(2) = ( 0.000000 1.244754 -0.000000 )
b(3) = ( 0.000000 0.000000 0.559132 )


PseudoPot. # 1 for Na read from file:
./Na_ONCV_PBE-1.0.upf
MD5 check sum: d7d7bc8e018c79acd8ed72114b17dc6b
Pseudo is Norm-conserving, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1

atomic species valence mass pseudopotential
Na 9.00 22.98977 Na( 1.00)

No symmetry found



Cartesian axes

site n. atom positions (alat units)
1 Na tau( 1) = ( 0.7038041 0.3194494 0.1063655 )
2 Na tau( 2) = ( -0.2992812 0.4839227 1.0006089 )
3 Na tau( 3) = ( 0.5669855 0.0477308 0.1063655 )

number of k points= 132 Gaussian smearing, width (Ry)= 0.0200

Number of k-points >= 100: set verbosity='high' to print them.

Dense grid: 1796313 G-vectors FFT dimensions: ( 135, 135, 240)

Smooth grid: 483165 G-vectors FFT dimensions: ( 90, 90, 160)

Estimated max dynamical RAM per process > 1.32 GB

Estimated total dynamical RAM > 42.10 GB

Initial potential from superposition of free atoms

starting charge 531.7976, renormalised to 540.0000
Starting wfcs are random

total cpu time spent up to now is 114.9 secs

Self-consistent Calculation

iteration # 1 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.1

Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold

Davidson diagonalization with overlap
ethr = 5.78E-04, avg # of iterations = 1.8

total cpu time spent up to now is 1816.0 secs

total energy = -5091.43713858 Ry
estimated scf accuracy < 2.93415295 Ry

iteration # 2 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.43E-04, avg # of iterations = 3.1

total cpu time spent up to now is 2304.9 secs

total energy = -5091.87662866 Ry
estimated scf accuracy < 0.18067264 Ry

iteration # 3 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.35E-05, avg # of iterations = 9.2

total cpu time spent up to now is 2929.4 secs

total energy = -5091.86348124 Ry
estimated scf accuracy < 0.24741291 Ry

iteration # 4 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.35E-05, avg # of iterations = 6.2

total cpu time spent up to now is 3422.9 secs

total energy = -5091.91697077 Ry
estimated scf accuracy < 0.03279724 Ry

iteration # 5 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.07E-06, avg # of iterations = 6.5

total cpu time spent up to now is 3919.2 secs

total energy = -5091.92159622 Ry
estimated scf accuracy < 0.01385226 Ry

iteration # 6 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.57E-06, avg # of iterations = 4.9

total cpu time spent up to now is 4362.4 secs

total energy = -5091.92392162 Ry
estimated scf accuracy < 0.00067159 Ry

iteration # 7 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.24E-07, avg # of iterations = 2.4

total cpu time spent up to now is 4735.1 secs

total energy = -5091.92383567 Ry
estimated scf accuracy < 0.00330792 Ry

iteration # 8 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-07, avg # of iterations = 2.0

total cpu time spent up to now is 5089.7 secs

total energy = -5091.92408732 Ry
estimated scf accuracy < 0.00023165 Ry

iteration # 9 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.29E-08, avg # of iterations = 2.0

total cpu time spent up to now is 5447.8 secs

total energy = -5091.92409876 Ry
estimated scf accuracy < 0.00005097 Ry

iteration # 10 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-09, avg # of iterations = 2.0

total cpu time spent up to now is 5804.4 secs

total energy = -5091.92409732 Ry
estimated scf accuracy < 0.00020843 Ry

iteration # 11 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-09, avg # of iterations = 1.8

total cpu time spent up to now is 6150.7 secs

total energy = -5091.92411078 Ry
estimated scf accuracy < 0.00000218 Ry

iteration # 12 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.03E-10, avg # of iterations = 2.0

total cpu time spent up to now is 6512.7 secs

total energy = -5091.92411112 Ry
estimated scf accuracy < 0.00000056 Ry

iteration # 13 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 2.0

total cpu time spent up to now is 6874.7 secs

total energy = -5091.92411124 Ry
estimated scf accuracy < 0.00000010 Ry

iteration # 14 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-11, avg # of iterations = 2.0

total cpu time spent up to now is 7236.4 secs

total energy = -5091.92411126 Ry
estimated scf accuracy < 0.00000002 Ry

iteration # 15 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-12, avg # of iterations = 2.0

total cpu time spent up to now is 7598.0 secs

total energy = -5091.92411126 Ry
estimated scf accuracy < 3.1E-09 Ry

iteration # 16 ecut= 100.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.74E-13, avg # of iterations = 2.0

total cpu time spent up to now is 7958.9 secs

End of self-consistent calculation

Number of k-points >= 100: set verbosity='high' to print the bands.

the Fermi energy is 17.2707 ev

! total energy = -5091.92411126 Ry
estimated scf accuracy < 9.4E-10 Ry
smearing contrib. (-TS) = -0.02510189 Ry
internal energy E=F+TS = -5091.89900937 Ry

The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -1954.47492763 Ry
hartree contribution = 1190.28239393 Ry
xc contribution = -772.17810332 Ry
ewald contribution = -3555.52837235 Ry

convergence has been achieved in 16 iterations

Forces acting on atoms (Ry/au):

atom 1 type 1 force = -0.0 -0.0 0.0
atom 2 type 1 force = -0.0 0.0 0.0
atom 3 type 1 force = -0.0 0.0 -0.0

Writing all to output data dir ./tmp/Na.save/

init_run : 106.04s CPU 113.67s WALL ( 1 calls)
electrons : 7468.59s CPU 7844.89s WALL ( 1 calls)

Called by init_run:
wfcinit : 103.82s CPU 111.27s WALL ( 1 calls)
potinit : 0.41s CPU 0.45s WALL ( 1 calls)
hinit0 : 0.77s CPU 0.83s WALL ( 1 calls)

Called by electrons:
c_bands : 7022.30s CPU 7363.43s WALL ( 17 calls)
sum_band : 444.25s CPU 478.23s WALL ( 17 calls)
v_of_rho : 1.61s CPU 1.93s WALL ( 17 calls)
mix_rho : 0.31s CPU 0.40s WALL ( 17 calls)

Called by c_bands:
init_us_2 : 22.26s CPU 23.03s WALL ( 4620 calls)
init_us_2:cp : 22.22s CPU 23.01s WALL ( 4620 calls)
cegterg : 6883.35s CPU 7219.17s WALL ( 2244 calls)

Called by *egterg:
cdiaghg : 1863.67s CPU 1931.50s WALL ( 10175 calls)
h_psi : 2890.75s CPU 3087.99s WALL ( 10439 calls)
g_psi : 14.56s CPU 14.97s WALL ( 8063 calls)

Called by h_psi:
h_psi:calbec : 479.18s CPU 494.17s WALL ( 10439 calls)
vloc_psi : 1926.22s CPU 2091.42s WALL ( 10439 calls)
add_vuspsi : 470.49s CPU 486.00s WALL ( 10439 calls)

General routines
calbec : 479.12s CPU 494.13s WALL ( 10439 calls)
fft : 0.84s CPU 1.04s WALL ( 202 calls)
ffts : 0.03s CPU 0.04s WALL ( 34 calls)
fftw : 2059.48s CPU 2242.08s WALL ( 4338058 calls)
interpolate : 0.09s CPU 0.11s WALL ( 17 calls)

Parallel routines

PWSCF : 2h 6m CPU 2h19m WALL


This run was terminated on: 11:57:29 18Sep2024

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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