mirror of https://gitlab.com/QEF/q-e.git
Add simple test
This commit is contained in:
Sasha Fonari
parent
5677c03fb0
commit
de027b6d72
|
|
@ -0,0 +1,336 @@
|
|||
|
||||
Program PWSCF v.7.0 starts on 18Jan2022 at 10:46:42
|
||||
|
||||
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 4 processor cores
|
||||
Number of MPI processes: 4
|
||||
Threads/MPI process: 1
|
||||
|
||||
MPI processes distributed on 1 nodes
|
||||
4494 MiB available memory on the printing compute node when the environment starts
|
||||
|
||||
Reading input from cluster5.in
|
||||
|
||||
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 N.pbe-kjpaw.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
Message from routine setup:
|
||||
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
|
||||
R & G space division: proc/nbgrp/npool/nimage = 4
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
one sub-group per band group will be used
|
||||
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
|
||||
|
||||
|
||||
Parallelization info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Min 341 341 86 9597 9597 1199
|
||||
Max 344 344 88 9604 9604 1202
|
||||
Sum 1369 1369 349 38401 38401 4801
|
||||
|
||||
Using Slab Decomposition
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (alat) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 8
|
||||
kinetic-energy cutoff = 30.0000 Ry
|
||||
charge density cutoff = 120.0000 Ry
|
||||
scf convergence threshold = 1.0E-07
|
||||
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)= 12.000000 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) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
b(2) = ( 0.000000 1.000000 0.000000 )
|
||||
b(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for N read from file:
|
||||
./N.pbe-kjpaw.UPF
|
||||
MD5 check sum: 5f9733fda631a654e402ab8de17a7a3d
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
||||
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
Using radial grid of 1085 points, 4 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
l(3) = 1
|
||||
l(4) = 1
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
PseudoPot. # 2 for H read from file:
|
||||
./H.pbe-kjpaw.UPF
|
||||
MD5 check sum: a225a3f3a1be5237eb8f6a7e61cbb4ee
|
||||
Pseudo is Projector augmented-wave, Zval = 1.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: PSQ
|
||||
Using radial grid of 929 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 0
|
||||
Q(r) pseudized with 0 coefficients
|
||||
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
N 5.00 1.00000 N ( 1.00)
|
||||
H 1.00 1.00000 H ( 1.00)
|
||||
|
||||
24 Sym. Ops. (no inversion) found
|
||||
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (alat units)
|
||||
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
|
||||
3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
|
||||
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
|
||||
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/alat
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45)
|
||||
|
||||
Estimated max dynamical RAM per process > 7.98 MB
|
||||
|
||||
Estimated total dynamical RAM > 31.91 MB
|
||||
|
||||
Check: negative core charge= -0.000005
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 9.0000, renormalised to 8.0000
|
||||
|
||||
negative rho (up, down): 4.822E-04 0.000E+00
|
||||
Starting wfcs are 8 randomized atomic wfcs
|
||||
Checking if some PAW data can be deallocated...
|
||||
|
||||
total cpu time spent up to now is 0.2 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 3.093E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
|
||||
total energy = -31.91607121 Ry
|
||||
estimated scf accuracy < 2.21049258 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 5.698E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.3 secs
|
||||
|
||||
total energy = -32.50200819 Ry
|
||||
estimated scf accuracy < 0.60314108 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.54E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.213E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.4 secs
|
||||
|
||||
total energy = -32.59932244 Ry
|
||||
estimated scf accuracy < 0.01050407 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.31E-04, avg # of iterations = 6.0
|
||||
|
||||
negative rho (up, down): 1.082E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -32.60539931 Ry
|
||||
estimated scf accuracy < 0.00164127 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.05E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.070E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -32.60534880 Ry
|
||||
estimated scf accuracy < 0.00021215 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.65E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.072E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.5 secs
|
||||
|
||||
total energy = -32.60540213 Ry
|
||||
estimated scf accuracy < 0.00009500 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.19E-06, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 1.075E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -32.60541183 Ry
|
||||
estimated scf accuracy < 0.00000295 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.69E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.074E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.6 secs
|
||||
|
||||
total energy = -32.60541256 Ry
|
||||
estimated scf accuracy < 0.00000014 Ry
|
||||
|
||||
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.79E-09, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 1.074E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-27.0641 -15.8172 -15.8172 -15.8172 -1.2003 2.3349 2.3349 2.3350
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -15.8172 -1.2003
|
||||
|
||||
! total energy = -32.60541262 Ry
|
||||
|
||||
total all-electron energy = -113.904214 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
one-electron contribution = -48.67567732 Ry
|
||||
hartree contribution = 24.14835899 Ry
|
||||
xc contribution = -8.20129723 Ry
|
||||
ewald contribution = 8.44118561 Ry
|
||||
one-center paw contrib. = -8.31798268 Ry
|
||||
|
||||
charge density inside the Wigner-Seitz cell: 8.00000000
|
||||
|
||||
reference position (x0): 0.00000000 0.00000000 0.00000000 bohr
|
||||
|
||||
Dipole moments (with respect to x0):
|
||||
Elect -0.0000 -0.0000 -0.0000 au (Ha), -0.0000 -0.0000 -0.0000 Debye
|
||||
Ionic 0.0000 0.0000 0.0000 au (Ha), 0.0000 0.0000 0.0000 Debye
|
||||
Total -0.0000 -0.0000 -0.0000 au (Ha), -0.0000 -0.0000 -0.0000 Debye
|
||||
|
||||
Electrons quadrupole moment -21.94478187 a.u. (Ha)
|
||||
Ions quadrupole moment 12.00000000 a.u. (Ha)
|
||||
Total quadrupole moment -9.94478187 a.u. (Ha)
|
||||
|
||||
********* MAKOV-PAYNE CORRECTION *********
|
||||
|
||||
Makov-Payne correction with Madelung constant = 2.8373
|
||||
|
||||
Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0)
|
||||
0.02410683 Ry = 0.328 eV (2nd order, 1/a0^3)
|
||||
0.26054850 Ry = 3.545 eV (total)
|
||||
|
||||
! Total+Makov-Payne energy = -32.34486413 Ry
|
||||
Corrected vacuum level = 5.58706875 eV
|
||||
|
||||
convergence has been achieved in 9 iterations
|
||||
|
||||
Writing all to output data dir ./cluster5.save/
|
||||
|
||||
init_run : 0.10s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 0.48s CPU 0.49s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.10s CPU 0.11s WALL ( 9 calls)
|
||||
sum_band : 0.05s CPU 0.05s WALL ( 9 calls)
|
||||
v_of_rho : 0.08s CPU 0.09s WALL ( 10 calls)
|
||||
newd : 0.03s CPU 0.04s WALL ( 10 calls)
|
||||
PAW_pot : 0.23s CPU 0.23s WALL ( 10 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 19 calls)
|
||||
init_us_2:cp : 0.00s CPU 0.00s WALL ( 19 calls)
|
||||
regterg : 0.10s CPU 0.10s WALL ( 9 calls)
|
||||
|
||||
Called by *egterg:
|
||||
rdiaghg : 0.02s CPU 0.02s WALL ( 29 calls)
|
||||
h_psi : 0.07s CPU 0.07s WALL ( 30 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
Called by h_psi:
|
||||
h_psi:calbec : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
vloc_psi : 0.06s CPU 0.06s WALL ( 30 calls)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
fft : 0.04s CPU 0.05s WALL ( 90 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 9 calls)
|
||||
fftw : 0.07s CPU 0.07s WALL ( 244 calls)
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.67s CPU 0.71s WALL
|
||||
|
||||
|
||||
This run was terminated on: 10:46:43 18Jan2022
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
@ -0,0 +1,33 @@
|
|||
&CONTROL
|
||||
calculation = 'scf'
|
||||
/
|
||||
&SYSTEM
|
||||
ibrav = 0,
|
||||
nat = 5,
|
||||
ntyp = 2,
|
||||
ecutwfc = 30.D0,
|
||||
ecutrho = 120.D0,
|
||||
assume_isolated = 'makov-payne'
|
||||
tot_charge = +1.0
|
||||
nbnd = 8
|
||||
/
|
||||
&ELECTRONS
|
||||
conv_thr = 1.D-7,
|
||||
mixing_beta = 0.7D0,
|
||||
/
|
||||
&IONS
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
N 1.00 N.pbe-kjpaw.UPF
|
||||
H 1.00 H.pbe-kjpaw.UPF
|
||||
ATOMIC_POSITIONS {bohr}
|
||||
N 0.0 0.0 0.0 0 0 0
|
||||
H 1.0 1.0 1.0
|
||||
H -1.0 -1.0 1.0
|
||||
H -1.0 1.0 -1.0
|
||||
H 1.0 -1.0 -1.0
|
||||
K_POINTS Gamma
|
||||
CELL_PARAMETERS bohr
|
||||
12.0 0.0 0.0
|
||||
0.0 12.0 0.0
|
||||
0.0 0.0 12.0
|
||||
Loading…
Reference in New Issue