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<div class="moz-cite-prefix">Does your case_3_PBE_RKM6.00_8K.struct
have P1 symmetry [
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-November/010091.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-November/010091.html</a>
]?<br>
<br>
At the end of the case.out file after the error, do you have lines
that look like:<br>
<br>
ATOM X x1 y1 z1 Y x2 y2 z2<br>
<br>
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?).<br>
<br>
On 10/9/2015 5:42 AM, Battal Gazi Yalçın wrote:<br>
</div>
<blockquote
cite="mid:CAGTzy4pmHkMZ3DxfrtT0=A2YkyxvhUupD+_YZeQRk0pyxb2T0A@mail.gmail.com"
type="cite">
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<div>
<div>
<div>Dear Prof. Blaha and wien2k users,<br>
<br>
</div>
I want to calculate phonon properties of CuBS2 chalcopyrite
structure by means of PHONON 6.10 software. <br>
<br>
</div>
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)<br>
<br>
<br>
</div>
<div>in terminal, : one can see:<br>
</div>
<div><br>
</div>
<div>yalcin@yalcin-superpc:~/Desktop/phon610_64/run/CuBS2_2x2x1$
grep "Sum" *_8K.scf<br>
case_1_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
-0.006465023 0.005725508 0.002114469<br>
case_2_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
0.000000000 0.000000000 0.004102549<br>
case_3_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
0.000000000 0.000000000 -0.017363207<br>
case_4_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
0.000457910 -0.038465946 0.017802203<br>
case_5_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
0.003561049 -0.011319303 -0.006378147<br>
case_6_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
0.037181721 -0.020520483 -0.000281537<br>
case_7_PBE_RKM6.00_8K.scf::FCHECK: Sum of forces
0.000000000 0.000000000 0.008966570<br>
<br>
</div>
<div>But, When I used the command "analyse_phonon" or
"analyse_phonon case.d45" <br>
<br>
*************************<br>
Should the analysis be made using
case_*/case_*_lda_rkm6.00_8k.scf -files ? (Y/n)<br>
n<br>
Enter the part of the filename which identifies the scf-files
uniquely<br>
(e.g. enter "_gga_rkm7.5_100k" for
case_*/case_*_gga_rkm7.5_100k.scf)<br>
_PBE_RKM6.00_8K<br>
Program generates Phonon-Hellman-Feynman file from WIEN
calculations<br>
<br>
Filename of phonon file: <br>
CuBS2_2x2x1.d45
<br>
Sum of forces (should be zero) for case 1: -0.0065
0.0057 0.0021<br>
Sum of forces (should be zero) for case 2: 0.0000
0.0000 0.0041<br>
<u><b>pos_case not found</b></u><br>
The HF-force file CuBS2_2x2x1.dat for phonon has been
produced.<br>
The symmetrized HF-force file CuBS2_2x2x1.dsy for phonon has
been produced.<br>
<br>
**************************************************************************<br>
</div>
<div>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. <br>
<br>
( First, I have tested for "Si" element and PHONON worked
without error.) <br>
<br>
<br>
<br>
</div>
<div>What is your recommendation?<br>
<br>
</div>
<div>Battal Gazi Yalcin<br>
</div>
<div>Sakarya University Department of Physics<br>
</div>
<div>Sakarya TURKEY</div>
</div>
</blockquote>
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