Dear Oier,
did you try to change parallelization options? Did you use the last version of cp.x? Did you try a different computer? I think this is an issue related in the way you run it on your machine, or on your software configuration, because in my case it runs without problem...
(I assume the syntax error that was present in the input you posted that prevent the simulation to start on my computer is a copy paste issue)
Riccardo Bertossa-------- Messaggio originale -------- Oggetto: Re: Re: [QE-users] CPMD Electron Relaxation takes too long. Da: Oier Arcelus
A: [email protected]," [email protected]"
CC:
Dear Riccardo and forum
For some reason the calculation is stuck at that point even when using damping as Giuliana suggested. The pseudos I generated from psilibrary.1.0.0. Maybe its a compilation issue?
Best regards,
Oier.
CIC Energigune
Hi Oier,
1) don't know, what values did you use?
2) This is normal if you use a too large timestep, you did the correct thing.
3) I tried your input in the last master git version with the following
modification:
vdw_corr = TS --> vdw_corr = 'TS'
and
Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF --> Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF
(I didn't find, with a fast search, your pseudo)
and it run without freezing on my laptop with 4 mpi processes.
How did you run your input?
Then I have some comments. You can try to use conjugate gradient (if it
works in your case) and
to avoid the calculation of the stress during the minimization, I had problems with it in some cases generating strange behaviours.
best regards,
Riccardo Bertossa
SISSA
p.s. please include affiliation in the posts
On 10/01/19 17:29, Oier Arcelus wrote:
Dear All,
I am trying to run the cp.x to analyze Na ion dynamics into a rigid layered host structure. The first test is to try to run the simulation
on a small unit cell of layered NaFeO2. As I read in the user guide
https://www.quantum-espresso.org/Doc/cp_user_guide/ there are few
steps. 1) Reach the GS 2) Relax the electrons 3) Run the dynamics. For
the first step I am using the following input file: User's Guide for The Quantum ESPRESSO Car-Parrinello Molecular
Dynamics <https://www.quantum-espresso.org/Doc/cp_user_guide/>
Pietro Delugas 2018-03-16
www.quantum-espresso.org
&control
calculation='cp'
restart_mode='from_scratch',
iprint = 10
isave = 100
ndr = 51
ndw = 51
nstep = 100
tstress = .TRUE.
tprnfor = .TRUE.
dt = 2.5d0
etot_conv_thr = 1.0d-5
ekin_conv_thr = 1.0d-4
pseudo_dir='/home/enxararo/NaFeO2/pseudos/',
outdir='./'
prefix='nafeo'
/
&system
ibrav = 0
nat= 12
ntyp= 3
ecutwfc = 90
ecutrho = 900
nr1b = 20, nr2b = 20, nr3b = 65
nspin = 2
tot_magnetization = 5.0
lda_plus_u = .TRUE.
Hubbard_U(2) = 3.9
vdw_corr = TS
/
&electrons
electron_dynamics = 'sd'
/
&ions
ion_dynamics = 'none'
/
&cell
cell_dynamics = 'none'
press = 0.0d0
/
ATOMIC_SPECIES
Na 51 Na.pbe-spnl-rrkjus_psl.1.0.0.UPF
Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF
O 16.0 O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Na 0.333332980 0.666666973 0.166666995
Na 0.000000000 0.000000000 0.500000000
Na 0.666666991 0.333332969 0.833333020
Fe 0.000000000 0.000000000 0.000000000
Fe 0.666666991 0.333332969 0.333332991
Fe 0.333332980 0.666666973 0.666666980
O 0.666666991 0.333332969 0.067304000
O 0.000000000 0.000000000 0.266029012
O 0.333332980 0.666666973 0.400636998
O 0.666666991 0.333332969 0.599363031
O 0.000000000 0.000000000 0.733970988
O 0.333332980 0.666666973 0.932695992
CELL_PARAMETERS {angstrom}
3.0578720570 0.0000000000 0.0000000000
-1.5289360285 2.6481948829 0.0000000000
0.0000000000 0.0000000000 16.2363090515
I've noticed a few things.
1) Trying to use the estimation of nr1b, nr2b, and nr3b that appears in the user guide point 4.4.4 resulted in a SIGSEV:segmentation fault.
Reducing it to the values of the input I attached solved the problem.
2) Using a value of dt = 5.0 resulted in an error from routine 'ortho: orthogonalization went bananas' or something like that. Setting it to
dt = 2.5 gets rid of this problem. 3) Last, and most importantly, I've been running this 12 atom system
for about 6 hours now and it is stuck on the following:
.
.
.
Wave Initialization: random initial wave-functions
Occupation number from init
spin = 1 nbnd = 46
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00
spin = 2 nbnd = 41
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00
formf: eself= 519.42285
formf: vps(g=0)= -0.0016489 rhops(g=0)= -0.0091918
formf: sum_g vps(g)= -0.7698402 sum_g rhops(g)= -6.4702082
formf: vps(g=0)= 0.0136252 rhops(g=0)= -0.0081705
formf: sum_g vps(g)= 4.1620329 sum_g rhops(g)= -5.7512961
formf: vps(g=0)= -0.0001694 rhops(g=0)= -0.0061279
formf: sum_g vps(g)= 0.3628532 sum_g rhops(g)= -4.3134721
Delta V(G=0): 0.077012Ry, 2.095591eV
from rhoofr: total integrated electronic density
spin up
in g-space = 46.000000 in r-space = 46.000000
spin down
in g-space = 41.000000 in r-space = 41.000000
TS-vdW Pressure (GPa) 2.30153 0
Total Electronic Pressure (GPa) 7162.86920 0
Is this normal? The scf calculations with pw.x does not take more than a minute to solve this system. Any help is very much appreciated!
Thanks in advance,
Best regards,
Oier.
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