[Wien] lapw2 for TELNES.2
Dear all: I have a problem in in lapw2(c)para for TELNES.2. I use WIEN2k08_3 installed in a cluster machine with 8-node(16-core). WIEN2k08_3 is compiled with ifort9.1 cc9.1 and intel_mkl9.1. lawp0para, lapw1para and lapw2para in SCF calculation can be parallelized without any problem. lapw1 is also parallelized in TELNES.2. However, lapw2 can not be parallelized in TELNES.2 although lapw2para runs without any errors. I see same problem with using any methods such as k-point parallel, mpi-parallel or both together. If you have a solution about this problem, please tell me what I should do. Thanks in advance. Best regards Takashi - Takashi OYAMA Murata Manufacturing Co., Ltd. 2288 Oshinohara, Yasu, Shiga, 520-2393 JAPAN Phone: +81-77-586-8309 Fax: +81-77-587-6782 E-mail:oyama at murata.co.jp -
[Wien] Optical properties
Dear Igor, You should put the number of k-points related to the full-Brillouin zone (i.e. 1 in your case). Regards Xavier Igor Djerdj a ?crit : Dear all, I am calculating optical properties, and in order to do this I ran scf as well as lapw1 and lapw2-fermi with N(k)=1 or 841 points in irreducibile wedge. In input file for optic inop I should write at the very beginning the number of k points. Which number should I write 1, 841 or some third number independent from scf calculation? Many thanks, Igor ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Indium EFG
Dear Stefaan Thank you very much for your help, now I got the case.output2 file, just one more question do you know why is lapw2 giving an error message when the flag -efg is used? Even though the case.output2 file seems to be alright. Sergio 4.-Save calculation save_lapw In_scf. This you do too early: save_lapw deletes temporary files, which might be needed for postprocessing calculations. If you want to save, do then at least 1 iteration after saving. 5.Construct the case.int file as specified. This step is not needed for EFG analysis (it's for DOS). 6.-Modify the case.in2 file by changing on the first line TOT by EFG. 7.-Run lapw2 (x lapw2 -efg). Here is when I get an error message, and I cannot get the case.output2 file. If you change TOT to EFG, you do not need the -efg switch. Either leave TOT and use -efg, or change to EFG and use plain 'x lapw2'. Stefaan Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
