[Wien] analyse_phonon--"pos case not found" error

[Peter Blaha]

When you initialized the case_3, did you obey the rule, that changes 
from sgroup MUST NOT be taken into account. When sgroup changes the 
lattice tape (eg. introduces some centering, ...) the analysis will not 
work.

On 10/09/2015 01:42 PM, Battal Gazi Yalçın wrote:
> Dear Prof. Blaha and wien2k users,
>
> I want to calculate phonon properties of CuBS2 chalcopyrite structure by
> means of PHONON 6.10 software.
>
> After created case.d45 file, scf calcultaion for all cases have finished
> without error. (convergence criteria: ec :0.0001 Ry cc :0.001 e and fc
> :0.1 mRy/a.u and RKmax:6 and 8-kpoint)
>
>
> in terminal, : one can see:
>
> yalcin at yalcin-superpc:~/Desktop/phon610_64/run/CuBS2_2x2x1$ grep "Sum"
> *_8K.scf
> case_1_PBE_RKM6.00_8K.scf::FCHECK:   Sum of forces
> -0.006465023     0.005725508     0.002114469
> case_2_PBE_RKM6.00_8K.scf::FCHECK:   Sum of forces
> 0.000000000     0.000000000     0.004102549
> case_3_PBE_RKM6.00_8K.scf::FCHECK:   Sum of forces
> 0.000000000     0.000000000    -0.017363207
> case_4_PBE_RKM6.00_8K.scf::FCHECK:   Sum of forces
> 0.000457910    -0.038465946     0.017802203
> case_5_PBE_RKM6.00_8K.scf::FCHECK:   Sum of forces
> 0.003561049    -0.011319303    -0.006378147
> case_6_PBE_RKM6.00_8K.scf::FCHECK:   Sum of forces
> 0.037181721    -0.020520483    -0.000281537
> case_7_PBE_RKM6.00_8K.scf::FCHECK:   Sum of forces
> 0.000000000     0.000000000     0.008966570
>
> But, When I used the  command "analyse_phonon" or "analyse_phonon case.d45"
>
> *************************
> Should the analysis be made using   case_*/case_*_lda_rkm6.00_8k.scf
> -files ? (Y/n)
> n
> Enter the part of the filename which identifies the scf-files uniquely
> (e.g. enter "_gga_rkm7.5_100k" for  case_*/case_*_gga_rkm7.5_100k.scf)
> _PBE_RKM6.00_8K
>   Program generates  Phonon-Hellman-Feynman file from WIEN calculations
>
>   Filename of phonon file:
>   CuBS2_2x2x1.d45
> Sum of forces (should be zero) for case   1:   -0.0065    0.0057    0.0021
> Sum of forces (should be zero) for case   2:    0.0000    0.0000    0.0041
> _*pos_case not found*_
> The HF-force file CuBS2_2x2x1.dat for phonon has been produced.
> The symmetrized HF-force file CuBS2_2x2x1.dsy for phonon has been produced.
>
> **************************************************************************
> The sum of forces are created for only case 1 and 2, and then "pos case
> not found". I m not sure this error is important or not. But, using the
> created case.hff file, phonon software is not working.
>
> ( First, I have tested for "Si" element and PHONON worked without error.)
>
>
>
> What is your recommendation?
>
> Battal Gazi Yalcin
> Sakarya University Department of Physics
> Sakarya TURKEY
>
>
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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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