[Wien] Elastic constants for Orthorhombic Case (128 atomSupercell)
Dear Rostam, Thanks for the help. Shall I send you the structure file in your private email? Thanks for the support SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rostam Golesorkhtabar Sent: Saturday, October 01, 2011 10:31 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Elastic constants for Orthorhombic Case (128 atomSupercell) Dear Ghosh, My name is Rostam Golesorkhtabar. I am PhD student of Claudia Ambrousch-Draxl, during my PhD we have developed a code, ElaStic, which is able calculate the elastic constants (ECs) for every space-group number with exciting, WIEN2k, and Quantum espresso codes with energy and stress method. As far as I know, stress calculation is not implemented yet in WIEN2k code. But, we can still calculate ECs with energy method by WIEN2k. At the moment, we are testing the ElaStic code to be sure everything is working correctly. I mean we need some months to release the ElaStic code. Nevertheless, if you give me your structure I will help you to generate distorted structure and then you calculate the energy of distorted structures and at the end, I will help you again to analyse the energies for ECs calculations. Best wishes Rostam 2011/10/1 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in Dear Wien2k users, I created a 128 atom supercell in wien2k subsequent to which the symmetry reduced to Space Group 51. I would like to calculate the elastic constants of this structure. Can anybody suggest the methodology in Wien2k? Any suggestions would be helpful SG ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/fa6a651f/attachment.htm
[Wien] 'LOPW' - Plane waves exhausted
I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k and face a problem that appeared sometime ago to someone else for gamma-brass, too. The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ. It is interesting to note that it was running with some older Version of Wien2k with much more k-points and all other input unchanged (I just did not finish that calculation and don't remember which Version of Wien it was). Peter, in about July you were sending a revised lopw.f with relaxed conditions for orthogonality, unfortunatel I don't have it anymore, could you (or anyone else) send it to me that I can test wether it also solves my problem. (I have an struct file attached that was created from a P1 cif File, alternative positions for the atoms result in the same error) Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz -- next part -- A non-text attachment was scrubbed... Name: a-Mn_test.struct Type: application/octet-stream Size: 4373 bytes Desc: a-Mn_test.struct URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/cddd5a98/attachment.dll -- next part -- A non-text attachment was scrubbed... Name: a-Mn_aexp.struct Type: application/octet-stream Size: 4301 bytes Desc: a-Mn_aexp.struct URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/cddd5a98/attachment-0001.dll
[Wien] Problem with SO calculations
you don't tell much details about your calculation,therefore its hard to guess. 1) What version of Wien2k/W2WEB are you using, there was a problem with the SO initialisation in older Versions (check my question earlier and Peters reply in the mailing list) 2) Did you do the initialisation from the structure without SO or did you use the 001 structure ? Check the changes in case.in2c (and similar) after symmetso and preparation of the input files and another time after x kgen for both cases (001 and 110) they should have different LM lists, maybe you see what may go wrong in your in2c file Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;? ?? [shikhman.irina at gmail.com] Gesendet: Freitag, 30. September 2011 17:10 Bis: A Mailing list for WIEN2k users Betreff: [Wien] Problem with SO calculations Dear all Wien2k users, I have a problem with calculations SCF with SO for Fe3O4 (cubic structure). I have calculated it for direction of magnetization (1 0 0) without any problems. But for direction of magnetization (1 1 0) again and again I'm getting error like this: LAPW0 END LAPW1 END LAPW1 END LAPWSO END forrtl: severe (64): input conversion error, unit 5, file /home/../../../../XY_3.in2c Image PCRoutineLineSource lapw2c 0053C2CA Unknown Unknown Unknown lapw2c 0053AE45 Unknown Unknown Unknown lapw2c 004DF5F6 Unknown Unknown Unknown lapw2c 0049C3B6 Unknown Unknown Unknown lapw2c 0049BB29 Unknown Unknown Unknown lapw2c 004C2033 Unknown Unknown Unknown lapw2c 004BFC2A Unknown Unknown Unknown lapw2c 00471EB6 MAIN__235 lapw2_tmp_.F lapw2c 00403CEC Unknown Unknown Unknown libc.so.6 003313E1D994 Unknown Unknown Unknown lapw2c 00403BF9 Unknown Unknown Unknown stop error At first, I have done SCF-cycle without SO. Than I've used initso_lapw. And after that I've tryed to run SCF-cycle with SO. But again and again I have got this error. It would be great, if someone could help me. case.in1, case.in2c, case.inso files are in attachements. I can send other files if necessary. Thanks in advance. -- Best regards, Irina Shikhman
[Wien] 'LOPW' - Plane waves exhausted
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html 2011/10/2 Gerhard Fecher fecher at uni-mainz.de: I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k and face a problem that appeared sometime ago to someone else for gamma-brass, too. The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ. It is interesting to note that it was running with some older Version of Wien2k with much more k-points and all other input unchanged (I just did not finish that calculation and don't remember which Version of Wien it was). Peter, in about July you were sending a revised lopw.f with relaxed conditions for orthogonality, unfortunatel I don't have it anymore, could you ?(or anyone else) send it to me that I can test wether it also solves my problem. (I have an struct file attached that was created from a P1 cif File, alternative positions for the atoms result in the same error) Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] 'LOPW' - Plane waves exhausted
Thank you, it works Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Laurence Marks [L-marks at northwestern.edu] Gesendet: Sonntag, 2. Oktober 2011 16:20 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] 'LOPW' - Plane waves exhausted http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015142.html 2011/10/2 Gerhard Fecher fecher at uni-mainz.de: I am calculating alpha-Mn (I -43m, cI58) using the latest Version of Wien2k and face a problem that appeared sometime ago to someone else for gamma-brass, too. The 'LOPW' error appears for more than 2 k-points in the irrep part of the BZ. It is interesting to note that it was running with some older Version of Wien2k with much more k-points and all other input unchanged (I just did not finish that calculation and don't remember which Version of Wien it was). Peter, in about July you were sending a revised lopw.f with relaxed conditions for orthogonality, unfortunatel I don't have it anymore, could you (or anyone else) send it to me that I can test wether it also solves my problem. (I have an struct file attached that was created from a P1 cif File, alternative positions for the atoms result in the same error) Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
