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@yalcin-superpc:~/Desktop/phon610_64/run/CuBS2_2x2x1$ grep "Sum"
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)
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)
 Program generates  Phonon-Hellman-Feynman file from WIEN calculations

 Filename of phonon file:

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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