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@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
0.0 0.0 0.004102549
case_3_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
0.0 0.0-0.017363207
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
0.0 0.0 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: -0.00650.00570.0021
Sum of forces (should be zero) for case 2:0.0.0.0041
_*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
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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