[QE-users] electron relaxation using cp.x
Mohammad Moaddeli
mohammad.moaddeli at gmail.com
Sun Mar 21 14:54:00 CET 2021
*Dear all,*
*I am trying to relax a structure by means of CPMD. So, in the first step,
I ran the following input using cp.x in order to relax electrons to the
ground state:*
*=================================================*
&control
calculation = 'cp'
restart_mode = 'from_scratch'
pseudo_dir = '/home/moaddeli/pseudo/'
outdir = 'tmp'
prefix = 'pw'
tstress = .true.
tprnfor = .true.
! verbosity ='high'
nstep=10000, iprint=10, isave=100,
etot_conv_thr=1.d-7,
ekin_conv_thr=1.d-7,
dt=1.0,
ndr=50, ndw=50,
/
&system
ibrav = 0,
nat =96, ntyp =5,
nspin = 1,
ecutwfc = 40, ecutrho = 300,
nr1b=20, nr2b=20, nr3b=20,
/
&electrons
electron_dynamics='damp', electron_damping=0.05,
emass=300,
orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200,
conv_thr = 1.0D-6,
/
&ions
ion_dynamics = 'none'
/
&cell
cell_dynamics = 'none'
/
ATOMIC_SPECIES
...
CELL_PARAMETERS angstrom
...
ATOMIC_POSITIONS angstrom
...
* ================================================= *
*Although convergence is achieved, some zero numbers are printed at the
end:*
*=================================================*
Program CP v.6.7MaX starts on 18Mar2021 at 13:10:53
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);
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 16 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 16
Reading input from e_rel.in
.
.
.
.
.
1754 0.000000114243348 0.0 0.00 -1180.205323257364
-1180.205323257364 -1180.205323257364 -1180.205323143121 0.0000
0.0000 0.0000 0.0000
1755 0.000000113087220 0.0 0.00 -1180.205323278941
-1180.205323278941 -1180.205323278941 -1180.205323165853 0.0000
0.0000 0.0000 0.0000
1756 0.000000111943039 0.0 0.00 -1180.205323300299
-1180.205323300299 -1180.205323300299 -1180.205323188356 0.0000
0.0000 0.0000 0.0000
1757 0.000000110810680 0.0 0.00 -1180.205323321442
-1180.205323321442 -1180.205323321442 -1180.205323210631 0.0000
0.0000 0.0000 0.0000
1758 0.000000109690016 0.0 0.00 -1180.205323342372
-1180.205323342372 -1180.205323342372 -1180.205323232682 0.0000
0.0000 0.0000 0.0000
1759 0.000000108580925 0.0 0.00 -1180.205323363090
-1180.205323363090 -1180.205323363090 -1180.205323254509 0.0000
0.0000 0.0000 0.0000
1760 0.000000107483284 0.0 0.00 -1180.205323383596
-1180.205323383596 -1180.205323383596 -1180.205323276113 0.0000
0.0000 0.0000 0.0000
1761 0.000000106396973 0.0 0.00 -1180.205323403897
-1180.205323403897 -1180.205323403897 -1180.205323297500 0.0000
0.0000 0.0000 0.0000
1762 0.000000105321872 0.0 0.00 -1180.205323423995
-1180.205323423995 -1180.205323423995 -1180.205323318673 0.0000
0.0000 0.0000 0.0000
1763 0.000000104257863 0.0 0.00 -1180.205323443889
-1180.205323443889 -1180.205323443889 -1180.205323339631 0.0000
0.0000 0.0000 0.0000
1764 0.000000103204829 0.0 0.00 -1180.205323463582
-1180.205323463582 -1180.205323463582 -1180.205323360377 0.0000
0.0000 0.0000 0.0000
1765 0.000000102162654 0.0 0.00 -1180.205323483076
-1180.205323483076 -1180.205323483076 -1180.205323380914 0.0000
0.0000 0.0000 0.0000
1766 0.000000101131224 0.0 0.00 -1180.205323502373
-1180.205323502373 -1180.205323502373 -1180.205323401241 0.0000
0.0000 0.0000 0.0000
1767 0.000000100110426 0.0 0.00 -1180.205323521477
-1180.205323521477 -1180.205323521477 -1180.205323421367 0.0000
0.0000 0.0000 0.0000
1768 0.000000099100146 0.0 0.00 -1180.205323540389
-1180.205323540389 -1180.205323540389 -1180.205323441289 0.0000
0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE
(thr)
MAIN: 0.991001D-07 0.1D-06 0.189118D-07 0.1D-06 0.000000D+00
0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 1769
Pressure of Nuclei (GPa) 0.00000 1769
Pressure Total (GPa) -0.66053 1769
total energy = -1180.20532355911 Hartree a.u.
kinetic energy = 483.92857 Hartree a.u.
electrostatic energy = -1454.40605 Hartree a.u.
esr = 0.01025 Hartree a.u.
eself = 2642.59367 Hartree a.u.
pseudopotential energy = 196.69146 Hartree a.u.
n-l pseudopotential energy = -8.17806 Hartree a.u.
exchange-correlation energy = -398.24125 Hartree a.u.
average potential = 0.00000 Hartree a.u.
.
.
.
.
.
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 0.0000E+00
2 0.00E+00 0.0000E+00
3 0.00E+00 0.0000E+00
4 0.00E+00 0.0000E+00
5 0.00E+00 0.0000E+00
1769 0.000000098100276 0.0 0.00 -1180.205323559108
-1180.205323559108 -1180.205323559108 -1180.205323461008 0.0000
0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE
(thr)
MAIN: 0.981003D-07 0.1D-06 0.187190D-07 0.1D-06 0.000000D+00
0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file (with schema): tmp/pw_50.save/
restart : 2.73s CPU 26.34s WALL ( 18 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 2.98500 2.98500 (AU)
ekin : 484.76837 484.76837 (AU)
epot : -1644.09238 -1644.09238 (AU)
total energy : -1164.98358 -1164.98358 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -1164.98358 -1164.98358 (AU)
econs : -1164.98358 -1164.98358 (AU)
pressure : 6.20683 6.20683 (Gpa)
volume : 14621.75256 14621.75256 (AU)
.
.
.
.
.
CP : 2h53m CPU 2h56m WALL
This run was terminated on: 16: 7:42 18Mar2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
*=================================================*
* Is this a signal error message from processors? *
*Any help will be appreciated.*
*Best,*
*Mohammad Moaddeli,*
*ShirazU*
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