[Pw_forum] phcg.x segmentation fault

[Stefano Baroni]

I understand the implementation of VdW functionals in the linear-response codes is presently under way. SB

On Jul 26, 2011, at 10:39 PM, Guntram Schmidt wrote:

> :(
> 
> So there is no chance to get the free energy of molecular crystals 
> calculated, as there is always some phonon-code needed for the 
> vibrational contribution?
> 
> Or are there any detour ideas?
> 
> Thanks,
> Guntram
> 
> 
> Am 26.07.2011 21:57, schrieb Emine Kucukbenli:
>> Guntram,
>> Phonons with vdW-DF is not implemented yet.
>> emine kucukbenli, phd student, sissa, italy
>> 
>> 
>> Quoting Guntram Schmidt <guntram.schmidt at chemie.uni-halle.de>:
>> 
>>> Dear All,
>>> 
>>> I'm trying to adopt the working SiH4-example for phonon calculations
>>> (http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_advph.html)
>>> to my molecular crystal.
>>> 
>>> phcg.x crashes with
>>> 
>>> ERROR: 0031-250 task 0: Segmentation fault
>>> 
>>> using differing compiled versions of QE (with and without
>>> essl/lapack-combinations)...
>>> 
>>> The input file is:
>>> -----------------------------------
>>> Normal modes for SiH4
>>> &inputph
>>> tr2_ph=1.0d-14,
>>> prefix='i2t0480.xyz.42.168',
>>> outdir='/gpfs/home/aasfu/tmp/i2t0480.xyz.42.168/',
>>> amass(1)=30.973762,
>>> amass(2)=15.9994,
>>> amass(3)=14.00679,
>>> amass(4)=12.011,
>>> amass(5)=1.00794,
>>> epsil=.true.,
>>> trans=.true.,
>>> asr=.true.
>>> fildyn='i2t0480.xyz.scf.42.rpb-nc.UPF.dyn'
>>> /
>>> 0.0 0.0 0.0
>>> -------------------------------------
>>> having done a successful scf-calculation on the referenced system (what
>>> are the files needed as input by phcg.x?).
>>> 
>>> The output file finished abruptly after:
>>> -------------------------------------
>>> Stick Mesh
>>> ----------
>>> nst = 3369, nstw = 846, nsts = 3369
>>> n.st n.stw n.sts n.g n.gw n.gs
>>> min 6737 1691 6737 495721 61939 495721
>>> max 6737 1691 6737 495721 61939 495721
>>> 6737 1691 6737 495721 61939 495721
>>> 
>>> 
>>> Check: negative/imaginary core charge= -0.000007 0.000000
>>> 
>>> 
>>> 
>>> ---------------------------------------------------------------------------------
>>> 
>>> Carrying out vdW-DF run using the following parameters:
>>> 
>>> Nqs = 20 Nr_points = 1024 r_max = 100.000
>>> q_mesh = 0.00001000
>>> 0.04494208
>>> 0.09755937
>>> 0.15916263
>>> 0.23128650
>>> 0.31572767
>>> 0.41458969
>>> 0.53033537
>>> 0.66584808
>>> 0.82450364
>>> 1.01025438
>>> 1.22772762
>>> 1.48234092
>>> 1.78043706
>>> 2.12944203
>>> 2.53805004
>>> 3.01644009
>>> 3.57652955
>>> 4.23227104
>>> 5.00000000
>>> 
>>> Gradients computed in Reciprocal space
>>> 
>>> 
>>> ---------------------------------------------------------------------------------
>>> 
>>> 
>>> 
>>> Any ideas what's wrong?
>>> I gave the calculation 12GB of memory for 196 atoms - this should be
>>> enough, shoudn't it be?
>>> 
>>> Thanks,
>>> Guntram
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>> 
>> 
>> 
>> 
>> ----------------------------------------------------------------
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>> 
>> 
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

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