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" *_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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