mirror of https://gitlab.com/QEF/q-e.git
394 lines
14 KiB
Plaintext
394 lines
14 KiB
Plaintext
|
|
Program PWSCF v.6.7GPU starts on 19May2021 at 22:22:27
|
|
|
|
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
|
|
Using CP units for velocities
|
|
file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
|
|
file O.pbe-mt.UPF: wavefunction(s) 4f renormalized
|
|
Cannot open trajectory file. I can calculate only a single step from input file
|
|
|
|
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 1281 1281 325 34265 34265 4337
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 10.0000 a.u.
|
|
unit-cell volume = 1000.0000 (a.u.)^3
|
|
number of atoms/cell = 3
|
|
number of atomic types = 2
|
|
number of electrons = 8.00
|
|
number of Kohn-Sham states= 4
|
|
kinetic-energy cutoff = 40.0000 Ry
|
|
charge density cutoff = 160.0000 Ry
|
|
scf convergence threshold = 1.0E-11
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
energy convergence thresh.= 0.0E+00
|
|
force convergence thresh. = 0.0E+00
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
nstep = 50
|
|
|
|
|
|
celldm(1)= 10.000000 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 H read from file:
|
|
../../pseudo/H.pbe-vbc.UPF
|
|
MD5 check sum: 65927ac6c32861be1224e6d13a099887
|
|
Pseudo is Norm-conserving, Zval = 1.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 325 points, 0 beta functions with:
|
|
|
|
PseudoPot. # 2 for O read from file:
|
|
../../pseudo/O.pbe-mt.UPF
|
|
MD5 check sum: 9f08e35405c7f04ae91f5f46c062ee95
|
|
Pseudo is Norm-conserving, Zval = 6.0
|
|
Generated using Fritz-Haber code, data in Abinit PP tables
|
|
Using radial grid of 473 points, 3 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
l(3) = 3
|
|
|
|
atomic species valence mass pseudopotential
|
|
H 1.00 1.00000 H ( 1.00)
|
|
O 6.00 16.00000 O ( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 H tau( 1) = ( 0.0995299 0.1037136 0.0407891 )
|
|
2 H tau( 2) = ( -0.0894502 -0.0615212 -0.1027043 )
|
|
3 O tau( 3) = ( -0.0100797 -0.0422112 0.0619152 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 17133 G-vectors FFT dimensions: ( 45, 45, 45)
|
|
|
|
Estimated max dynamical RAM per process > 16.39 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99997, renormalised to 8.00000
|
|
|
|
negative rho (up, down): 2.695E-04 0.000E+00
|
|
Starting wfcs are 18 randomized atomic wfcs
|
|
charge density from previous step
|
|
|
|
negative rho (up, down): 2.695E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-03, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 5.806E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -33.99859902 Ry
|
|
estimated scf accuracy < 0.32892485 Ry
|
|
|
|
iteration # 2 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.11E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.190E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -34.06051271 Ry
|
|
estimated scf accuracy < 0.24240832 Ry
|
|
|
|
iteration # 3 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.03E-03, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.738E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -34.11320598 Ry
|
|
estimated scf accuracy < 0.00475757 Ry
|
|
|
|
iteration # 4 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.95E-05, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 2.670E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -34.11393260 Ry
|
|
estimated scf accuracy < 0.00006134 Ry
|
|
|
|
iteration # 5 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.67E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -34.11394978 Ry
|
|
estimated scf accuracy < 0.00000441 Ry
|
|
|
|
iteration # 6 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.51E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -34.11395017 Ry
|
|
estimated scf accuracy < 0.00000040 Ry
|
|
|
|
iteration # 7 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.01E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -34.11395029 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 8 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -34.11395030 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
iteration # 9 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.78E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -34.11395030 Ry
|
|
estimated scf accuracy < 2.5E-11 Ry
|
|
|
|
iteration # 10 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.07E-13, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
|
|
|
|
-24.7828 -12.0651 -8.4404 -6.1676
|
|
|
|
highest occupied level (ev): -6.1676
|
|
|
|
! total energy = -34.11395030 Ry
|
|
estimated scf accuracy < 4.3E-12 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
charge density from previous step
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-07, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -34.11159195 Ry
|
|
estimated scf accuracy < 0.00900935 Ry
|
|
|
|
iteration # 2 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -34.11385992 Ry
|
|
estimated scf accuracy < 0.00040581 Ry
|
|
|
|
iteration # 3 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.07E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -34.11394744 Ry
|
|
estimated scf accuracy < 0.00000729 Ry
|
|
|
|
iteration # 4 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.11E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -34.11394942 Ry
|
|
estimated scf accuracy < 0.00000313 Ry
|
|
|
|
iteration # 5 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.91E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -34.11394998 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 6 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.42E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -34.11394999 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
iteration # 7 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.26E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -34.11395000 Ry
|
|
estimated scf accuracy < 7.6E-11 Ry
|
|
|
|
iteration # 8 ecut= 40.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.52E-13, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2169 PWs) bands (ev):
|
|
|
|
-24.7828 -12.0651 -8.4404 -6.1676
|
|
|
|
highest occupied level (ev): -6.1676
|
|
|
|
! total energy = -34.11395000 Ry
|
|
estimated scf accuracy < 5.5E-12 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
ROUTINE_ZERO BEGINNING
|
|
check_charge 4.0000000000000444
|
|
zero_current : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
ZERO CURRENT CALCULATED
|
|
routine_zero : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
calcolo_i : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
IONIC CURRENT CALCULATED
|
|
BEGIN: HARTREE & KOHN
|
|
check_charge 4.0000000000000444
|
|
check_charge 3.9999999999999463
|
|
hartree_curr : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
HARTREE CURRENT CALCULATED
|
|
xc_current : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
X-C CURRENT CALCULATED
|
|
charge density from previous step
|
|
project : 0.18s CPU 0.22s WALL ( 1 calls)
|
|
kohn-first : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
kohn-second : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
KOHN POLARIZATION 1 COMPLETED
|
|
project : 0.35s CPU 0.45s WALL ( 2 calls)
|
|
kohn-first : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
kohn-second : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
KOHN POLARIZATION 2 COMPLETED
|
|
project : 0.54s CPU 0.66s WALL ( 3 calls)
|
|
kohn-first : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
kohn-second : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
KOHN POLARIZATION 3 COMPLETED
|
|
kohn_current : 0.61s CPU 0.75s WALL ( 1 calls)
|
|
KOHN CURRENT CALCULATED
|
|
total energy current: -0.498799546147E+00 -0.499589988965E+00 -0.500518625240E+00
|
|
center of mass velocity of type 1: 0.200000000000E-01 0.200000000000E-01 0.200000000000E-01
|
|
center of mass velocity of type 2: 0.200000000000E-01 0.200000000000E-01 0.200000000000E-01
|
|
Finished reading trajectory at step 0
|
|
|
|
init_run : 0.14s CPU 0.18s WALL ( 1 calls)
|
|
electrons : 1.40s CPU 1.76s WALL ( 2 calls)
|
|
update_pot : 0.13s CPU 0.18s WALL ( 3 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
hinit0 : 0.04s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.42s CPU 0.48s WALL ( 18 calls)
|
|
sum_band : 0.14s CPU 0.18s WALL ( 19 calls)
|
|
v_of_rho : 0.92s CPU 1.20s WALL ( 22 calls)
|
|
mix_rho : 0.09s CPU 0.12s WALL ( 18 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.03s CPU 0.03s WALL ( 40 calls)
|
|
regterg : 0.40s CPU 0.46s WALL ( 18 calls)
|
|
|
|
Called by *egterg:
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 59 calls)
|
|
h_psi : 0.85s CPU 1.01s WALL ( 143 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 42 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 143 calls)
|
|
vloc_psi : 0.79s CPU 0.95s WALL ( 143 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 143 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.07s WALL ( 247 calls)
|
|
fft : 0.33s CPU 0.43s WALL ( 175 calls)
|
|
ffts : 0.03s CPU 0.06s WALL ( 25 calls)
|
|
fftw : 0.79s CPU 0.95s WALL ( 614 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 2.49s CPU 3.09s WALL
|
|
|
|
|
|
This run was terminated on: 22:22:30 19May2021
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|