[Pw_forum] phcg.x segmentation fault

[Guntram Schmidt]

:(

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
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>>
>
>
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