calculation stopped

[samaneh]

Dear Developers
I run yambo -g n -p p & yambo
and after 2 hours it stoped (here is the end of the r_emld_ppa file)

[WR./SAVE//db.pp]-------------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 80 216 80 216
RL vectors (WF): 999
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 : 35
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 : 999
[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 008589 --------------------------- v.03.04.01 r.3187 -
[X-CG] R(p) Tot o/o(of R) : 749913 4353321 100
[X-CG] R(p) Tot o/o(of R) : 750001 4353282 100
[X-CG] R(p) Tot o/o(of R) : 702634 4353325 100
[X-CG] R(p) Tot o/o(of R) : 753951 4353315 100
[X-CG] R(p) Tot o/o(of R) : 706462 4353314 100
[X-CG] R(p) Tot o/o(of R) : 706181 4353315 100
[X-CG] R(p) Tot o/o(of R) : 754723 4353313 100
[X-CG] R(p) Tot o/o(of R) : 754161 4353228 100
[X-CG] R(p) Tot o/o(of R) : 706814 4353332 100
[X-CG] R(p) Tot o/o(of R) : 707006 4353320 100
[X-CG] R(p) Tot o/o(of R) : 754112 4353332 100
[X-CG] R(p) Tot o/o(of R) : 703053 4353336 100
[X-CG] R(p) Tot o/o(of R) : 749467 4353336 100
[X-CG] R(p) Tot o/o(of R) : 749772 4353336 100
[X-CG] R(p) Tot o/o(of R) : 702737 4353336 100
[X-CG] R(p) Tot o/o(of R) : 750895 4353308 100
[X-CG] R(p) Tot o/o(of R) : 753508 4353314 100
[X-CG] R(p) Tot o/o(of R) : 753426 4353313 100
[X-CG] R(p) Tot o/o(of R) : 750590 4353312 100
[X-CG] R(p) Tot o/o(of R) : 753734 4353312 100
[X-CG] R(p) Tot o/o(of R) : 752765 4353312 100
[X-CG] R(p) Tot o/o(of R) : 707186 4353319 100
[X-CG] R(p) Tot o/o(of R) : 709972 4353319 100
[X-CG] R(p) Tot o/o(of R) : 709276 4353319 100
[X-CG] R(p) Tot o/o(of R) : 707819 4353317 100
[X-CG] R(p) Tot o/o(of R) : 710050 4353319 100
[X-CG] R(p) Tot o/o(of R) : 709526 4353317 100
[X-CG] R(p) Tot o/o(of R) : 707616 4353328 100
[X-CG] R(p) Tot o/o(of R) : 710187 4353330 100
[X-CG] R(p) Tot o/o(of R) : 709948 4353328 100
[X-CG] R(p) Tot o/o(of R) : 707811 4353330 100
[X-CG] R(p) Tot o/o(of R) : 710090 4353328 100
[X-CG] R(p) Tot o/o(of R) : 710049 4353330 100
[X-CG] R(p) Tot o/o(of R) : 749167 4353336 100
[X-CG] R(p) Tot o/o(of R) : 753181 4353336 100
[X-CG] R(p) Tot o/o(of R) : 753365 4353336 100
[X-CG] R(p) Tot o/o(of R) : 750445 4353336 100
[X-CG] R(p) Tot o/o(of R) : 752689 4353336 100
[X-CG] R(p) Tot o/o(of R) : 752659 4353336 100
[X-CG] R(p) Tot o/o(of R) : 749932 4353271 100
[X-CG] R(p) Tot o/o(of R) : 753721 4353311 100
[X-CG] R(p) Tot o/o(of R) : 753127 4353275 100
[X-CG] R(p) Tot o/o(of R) : 749880 4353319 100
[X-CG] R(p) Tot o/o(of R) : 753876 4353275 100
[X-CG] R(p) Tot o/o(of R) : 752969 4353321 100
[X-CG] R(p) Tot o/o(of R) : 707870 4353328 100
[X-CG] R(p) Tot o/o(of R) : 709526 4353330 100
[X-CG] R(p) Tot o/o(of R) : 709795 4353328 100
[X-CG] R(p) Tot o/o(of R) : 707364 4353330 100
[X-CG] R(p) Tot o/o(of R) : 710388 4353328 100
[X-CG] R(p) Tot o/o(of R) : 709336 4353330 100
[X-CG] R(p) Tot o/o(of R) : 707739 4353322 100
[X-CG] R(p) Tot o/o(of R) : 710494 4353332 100
[X-CG] R(p) Tot o/o(of R) : 710759 4353324 100
[X-CG] R(p) Tot o/o(of R) : 706603 4353336 100
[X-CG] R(p) Tot o/o(of R) : 709531 4353324 100
[X-CG] R(p) Tot o/o(of R) : 709694 4353336 100
[X-CG] R(p) Tot o/o(of R) : 749640 4353332 100
[X-CG] R(p) Tot o/o(of R) : 753493 4353336 100
[X-CG] R(p) Tot o/o(of R) : 753402 4353336 100
[X-CG] R(p) Tot o/o(of R) : 750494 4353336 100
[X-CG] R(p) Tot o/o(of R) : 753527 4353336 100
[X-CG] R(p) Tot o/o(of R) : 753529 4353336 100
[X-CG] R(p) Tot o/o(of R) : 702961 4353324 100
[X-CG] R(p) Tot o/o(of R) : 748733 4353324 100
[X-CG] R(p) Tot o/o(of R) : 749504 4353320 100
[X-CG] R(p) Tot o/o(of R) : 702616 4353324 100
[X-CG] R(p) Tot o/o(of R) : 754518 4353332 100
[X-CG] R(p) Tot o/o(of R) : 707058 4353336 100
[X-CG] R(p) Tot o/o(of R) : 707202 4353334 100
[X-CG] R(p) Tot o/o(of R) : 753990 4353336 100
[X-CG] R(p) Tot o/o(of R) : 754200 4353336 100
[X-CG] R(p) Tot o/o(of R) : 706232 4353336 100
[X-CG] R(p) Tot o/o(of R) : 707112 4353334 100
[X-CG] R(p) Tot o/o(of R) : 754442 4353336 100
[X-CG] R(p) Tot o/o(of R) : 702830 4353328 100
[X-CG] R(p) Tot o/o(of R) : 750266 4353336 100
[X-CG] R(p) Tot o/o(of R) : 749784 4353332 100
[X-CG] R(p) Tot o/o(of R) : 702640 4353336 100

CpuTiming [Min/Max/Average]: 01h-39m-02s/01h-51m-45s/01h-51m-16s

[08] Game Over & Game summary
=============================

YAMBO@node194 x 080 CPUs * 08/06/2015 08:40 [start]
08/06/2015 11:29 [end]

Cpu Timing [Min/Max/Average]: 02h-03m-23s/02h-16m-23s/02h-15m-49s

.-ACKNOWLEDGMENT
|
| The users of YAMBO have little formal obligations with respect to
| the YAMBO group (those specified in the GNU General Public
| License, http://www.gnu.org/copyleft/gpl.txt). However, it is
| common practice in the scientific literature, to acknowledge the
| efforts of people that have made the research possible. In this
| spirit, please find below the reference we kindly ask you to use
| in order to acknowledge YAMBO:
|
| Yambo: An ab initio tool for excited state calculations
| A. Marini, C. Hogan, M. Gr"uning, D. Varsano
| Computer Physics Communications 180, 1392 (2009).
|

.-Input file : yambo.in
| em1d # [R Xd] Dynamical Inverse Dielectric Matrix
| ppa # [R Xp] Plasmon Pole Approximation
| HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
| gw0 # [R GW] GoWo Quasiparticle energy levels
| ElecTemp= 0.02585 eV # Electronic Temperature
| BoseTemp= 0.02585 eV # Bosonic Temperature
| FFTGvecs= 999 RL # [FFT] Plane-waves
| EXXRLvcs= 999 RL # [XX] Exchange RL components
| Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
| % BndsRnXp
| 1 | 200 | # [Xp] Polarization function bands
| %
| NGsBlkXp= 1 Ry # [Xp] Response block size
| % LongDrXp
| 0.1000E-4 | 0.000 | 0.000 | # [Xp] [cc] Electric Field
| %
| PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
| % GbndRnge
| 1 | 200 | # [GW] G[W] bands range
| %
| GDamping= 0.0037 eV # [GW] G[W] damping
| dScStep= 0.0037 eV # [GW] Energy step to evalute Z factors
| GwEnComp=-1.000000 eV # [GW] If <= 0 use 0-order EET; > 0 the Bruneval-Gonze terminator
| DysSolver= "" # [GW] Dyson Equation solver (`n`,`s`,`g`)
| %QPkrange # [GW] QP generalized Kpoint/Band indices
| 1| 80| 1|200|
| %
| %QPerange # [GW] QP generalized Kpoint/Energy indices
| 1| 80| 0.0|-1.0|
| %
and also as it is clear it considered NGsBlkXp= 1 Ry
while4 I choose NGsBlkXp= 7 Ry
in yambo.in!!!
would you please help me with these problems?
another question is that
if I use cohsex calculation (-p c)
is that possible to use its database in the input
file of BSE?
Thanks
S. Ataei, University of Tehran, Iran

[myrta gruning]

Dear Samaneh
(this also answer viewtopic.php?f=14&t=1066#p4856)
From what you attach the calculation stopped just because it completed the calculations.
I can also see that you did not remove the time-reversal symmetries.
Before trying to generate the band structure I would make sure that the QP corrections are what you expected and that all the parameters are converged. It seems to me that the system you are looking at requires to be particularly careful (e.g. your DFT calculations give a metallic system).

Regarding the removal of symmetries with ypp, this should be available in 3.4.1.
Invoking

Code: Select all

ypp -H

will show you all the ypp functionalities and how to access them.

Code: Select all

ypp -n

should generate the input for symmetry removal. Uncommenting

Code: Select all

 RmTimeRev

and running ypp should generate a new SAVE, in the FixSymm directory without the TR symm.

Finally yambo does not know about how much memory is available, so for sure it cannot change the parameters because of that. It can change the parameter to make it consistent with the available data. So this is probably the case, though I cannot see it immediately from what you sent. I would also advise you to work with a clean input (regenerate it with the command line). In the one you sent there are several instances of the same variables, I am not sure how the input parser deals with that.

Best,

[samaneh]

Dear Dr. Myrta,
Thank you for your comments.
"From what you attach the calculation stopped just because it completed the calculations"
but it is not completed since I do not have the outputs for it!!!
"I would also advise you to work with a clean input (regenerate it with the command line). In the one you sent there are several instances of the same variables, I am not sure how the input parser deals with that"
would you please explain it more I can not understand it ?
Thank you
S. Ataei

[myrta gruning]

Dear Samaneh

you did not specify about the missing output.
The report you attached says that yambo completed the calculations without any error. I can also see that it calculates and wrote SAVE/db.pp. I do not have the complete report, so I cannot say anything else.
What outputs are you missing?
From what you write you did not get any o.QP or SAVE/dp.QP , is that the case?
Did you start the calculation from a scratch, or were you working in the same directory? If the latter and there was an old SAVE/ndb.QP with the same band/k-points yambo may have skipped the calculation.

In the yambo.in you sent %QPerange and %QPkrange are repeated many times. It may have no effect at all, but it is probably better to have a clean yambo.in generated with yambo -g n -p p (note that this command line is to generate the input, not to run yambo).

PS Can you please fill in the signature in your profile? It is a forum rule. Thanks!

[samaneh]

Dear Dr. myrta,
Thanks.
Yes I do not have any o.qp output file!!!
S. Ataei, university of Tehran, Iran