Restart calc

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

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samaneh
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

Restart calc

Post by samaneh » Fri Aug 14, 2015 7:17 am

Dear Developers,
I run yambo for 2 times ( it has RESTART file)
but for the 3rd time it stopped soon
here is the end of r_em1d_ppa_HF_and_locXC_gw0 file!!

[08.01] G0W0 : the P(lasmon) P(ole) A(pproximation)
===================================================

[GW/PPA] Bands range : 1 200
[GW/PPA] G damping [ev]: 0.10000

QP @ K 001 - 080 : b 001 - 200

[FFT-SC] Mesh size: 15 8 18

[RD./SAVE//db.pp]-------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 80 216 80 216
RL vectors (WF): 699
Coulomb cutoff potential :none
Electronic Temperature [K]: 299.9765
Bosonic Temperature [K]: 299.9765
PPA diel. fun. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 269
X band range : 1 200
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 0.00 0.00
X poles [o/o]: 100.0000
Rl vectors in the sum : 699
[r,Vnl] included :yes
Field direction :0.1000E-4 0.000 0.000
BZ energy Random IM :no
BZ energy RIM points :0
PPA Im energy [ev]: 27.21138
- S/N 000016 --------------------------- v.03.04.01 r.3187 -
would you help me with this problem??
does RESTART work in any condition?
S. Ataei, University of Tehran, Iran
S. Ataei, PhD student at University of Tehran, Iran.

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myrta gruning
Posts: 242
Joined: Tue Mar 17, 2009 11:38 am
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Re: Restart calc

Post by myrta gruning » Fri Aug 14, 2015 8:18 am

Dear Samaneh

from what you sent I cannot understand what went wrong. It stopped after reading the plasmon pole database. Was it there any error message?
If the job stops while the code is writing the restart file, it may be a problem. Otherwise it should work.

Best
Dr Myrta Grüning
School of Mathematics and Physics
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009

samaneh
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

Re: Restart calc

Post by samaneh » Wed Aug 19, 2015 10:49 am

Dear Dr. Myrta,
I have this error
forrtl: severe (24): end-of-file during read, unit 41, file /home/sataei/su24-gw/k=6/tmp/tio2.save/./SAVE//db.QP
this error does not appear for the first time I use RESTART file
but for the second time it appears!!!
also I tested it for this job with reduced parameters
but again this problem happened!!!
I would be thankful if you help me with it.
S. Ataei
S. Ataei, PhD student at University of Tehran, Iran.

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