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Dear Riccardo and forum</div>
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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?
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Best regards,</div>
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Oier.</div>
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CIC Energigune<br>
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<pre style="margin: 0em">Hi Oier,
</pre>
<pre>1) don't know, what values did you use?
</pre>
<tt>2) This is normal if you use a too large timestep, you did the correct </tt><tt>thing.
</tt>
<pre style="margin: 0em"></pre>
<tt>3) I tried your input in the last master git version with the following </tt>
<tt>modification: </tt>
<pre style="margin: 0em">vdw_corr = TS --> vdw_corr = 'TS'
and
</pre>
<tt> Fe 72 Fe.pbe-n-rrkjus_psl.1.0.0.UPF --> Fe 72 </tt><tt>Fe.pbe-n-rrkjus_psl.1.0.0.UPF
</tt>
<pre style="margin: 0em">(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?
</pre>
<tt>Then I have some comments. You can try to use conjugate gradient (if it </tt>
<tt>works in your case) and </tt>
<pre style="margin: 0em"></pre>
<tt> to avoid the calculation of the stress during the minimization, I had </tt><tt>problems with it in some cases generating strange behaviours.
</tt>
<pre style="margin: 0em">best regards,
Riccardo Bertossa
SISSA
p.s. please include affiliation in the posts
On 10/01/19 17:29, Oier Arcelus wrote:
</pre>
<blockquote style="border-left: #5555EE solid 0.2em; margin: 0em; padding-left: 0.85em">
<pre style="margin: 0em">Dear All,
</pre>
<tt>I am trying to run the cp.x to analyze Na ion dynamics into a rigid </tt><tt>layered host structure. The first test is to try to run the simulation
</tt><tt>on a small unit cell of layered NaFeO2. As I read in the user guide </tt>
<tt><a rel="nofollow" href="https://www.quantum-espresso.org/Doc/cp_user_guide/">https://www.quantum-espresso.org/Doc/cp_user_guide/</a> there are few
</tt><tt>steps. 1) Reach the GS 2) Relax the electrons 3) Run the dynamics. For </tt>
<tt>the first step I am using the following input file: </tt><tt>User's Guide for The Quantum ESPRESSO Car-Parrinello Molecular
</tt><tt>Dynamics <<a rel="nofollow" href="https://www.quantum-espresso.org/Doc/cp_user_guide/">https://www.quantum-espresso.org/Doc/cp_user_guide/</a>>
</tt>
<pre style="margin: 0em">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.
</pre>
<tt>1) Trying to use the estimation of nr1b, nr2b, and nr3b that appears </tt><tt>in the user guide point 4.4.4 resulted in a SIGSEV:segmentation fault.
</tt><tt>Reducing it to the values of the input I attached solved the problem. </tt>
<tt>2) Using a value of dt = 5.0 resulted in an error from routine 'ortho: </tt><tt>orthogonalization went bananas' or something like that. Setting it to
</tt><tt>dt = 2.5 gets rid of this problem. </tt><tt>3) Last, and most importantly, I've been running this 12 atom system
</tt><tt>for about 6 hours now and it is stuck on the following: </tt>
<pre style="margin: 0em">.
.
.
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
</pre>
<tt>Is this normal? The scf calculations with pw.x does not take more than </tt><tt>a minute to solve this system. Any help is very much appreciated!
</tt>
<pre style="margin: 0em">Thanks in advance,
Best regards,
Oier.</pre>
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