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

[Gavin Abo]

Does your case_3_PBE_RKM6.00_8K.struct have P1 symmetry [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-November/010091.html 
]?

At the end of the case.out file after the error, do you have lines that 
look like:

ATOM  X  x1  y1  z1     Y  x2  y2  z2

If you calculated the difference between the two positions, (x1-x2, 
y1-y2, z1-z2), is the result large or small?  If the result is small and 
close to zero, (0, 0, 0), maybe that can tell you if there is some 
rounding issue with the positions, or if the result is large, it might 
indicate a more serious position problem (not P1 symmetry?).

On 10/9/2015 5:42 AM, 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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