Hi, Elias, I read the user guide again and found that the instructions of " *w2waddsp*" said that case.mmn and case.amn files must contain the overlaps from two spin channels. In my case of 4-atom CoO, I didn't include *spin orbit coupling*, thus in my previous calculations I just used x wannier90 instead of *x wannier90-so* which can call w2waddsp. Is it possible to give rise to the errors in my last two emails?
Bests Fnag 2015-10-30 19:04 GMT+08:00 Yue-Wen Fang <yuewen.f...@gmail.com>: > Dear Elias, > > Thanks for your reminding me of the errors. Yes, I meant that the > case.psinkup, case.psinkdn, case.psiagraup and case.psiagradn file were > empty, but it was found that case.outputwplotup and case.outputwplotdn > files were not empty. > > Actually the error files were also empty. After the execution of the two > commands, it showed that > > + x wplot -wf 2 -up -p > written on 30Oct2015 at 01:34:44 > NON-ORTHOGONAL AXES > 0.081u 0.041s 0:00.21 57.1% 0+0k 0+0io 3pf+0w > + x wplot -wf 2 -dn -p > written on 30Oct2015 at 02:29:18 > NON-ORTHOGONAL AXES > 0.089u 0.034s 0:00.19 57.8% 0+0k 0+0io 2pf+0w > > In the *:log* file, it was > > Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -up -p > Fri Oct 30 19:29:23 CST 2015> (x) wplot -wf 2 -dn -p > > But this tool can work for non-spin polarized calcualtions, e.g. GaAs. > > Bests > Fang > > 2015-10-30 17:00 GMT+08:00 Elias Assmann <elias.assm...@gmail.com>: > >> -----BEGIN PGP SIGNED MESSAGE----- >> Hash: SHA1 >> >> On 10/30/2015 03:40 AM, Yue-Wen Fang wrote: >> > Step 1. write_inwplot >> > >> > Step 2. x wplot -wf 1 -up >> > >> > Step 3. x wplot -wf 1 -dn >> > >> > According to the User guide, these three commands should create >> > case*.psink and case*.psiarg " files, but I found there was no >> > data within these files. Could you show me how to export WF for >> > spin-polarized cases? >> >> Do you mean the files existed but were empty? Then there must have >> been some error, and you need to include error messages. >> >> Elias >> >> >> -----BEGIN PGP SIGNATURE----- >> Version: GnuPG v1 >> Comment: Using GnuPG with Icedove - http://www.enigmail.net/ >> >> iQIcBAEBAgAGBQJWMzGzAAoJEE/4gtQZfOqPenAP/iQbqOv1E1bVA5EZqVQyz6zn >> IzQKts6LmiBefA8BgUqN0PrIxPptC0WdrFy+YSUu/Jua0Q9aFSKwJj0ZfFvhUpNz >> YT7Wjf3TcLShhQhhpAAZOZLMaLpLaTJQ0MY126r4OCOI+LABiGKL7gN76X7fuYi0 >> i5Dk8EKFUfylv9kNjnmRHWaLR3jM+Lv715A0lVIgGAPFTtiKaNkPRH870ni+ihse >> fQ67j2UFFY5c5IZ/uo0l8fTZ/ce6vHtPJGxh9Mwpw++0d3Jfi9/XmE9zTZwNgrEk >> sL7YbnSES3LNbNLLxTwjhmElMPo08XeopuXQE3K+DCcG9UBDutBSz+I/R2xKMD/u >> lo86KwpUHzXbygKaYFGKjVEuBpEsoDD0VYFddz6l8Wk+npi0zJ714EZslmN/n1MH >> uEiR4s9nLXSBlg2RyQHiehTAUZULVP3qxRdJjR4/XCKolzJ13I8pUqKLTQXaSD20 >> GNGweLtIZ+uTfASbSnV6mZKBootm56zhavmjg3XfHheQ9nLxes4/1kw1WLqS0+rc >> V6ewnHW9ogGkqRGwXgNj8ACJAjbIZIT748Y5CBogkpI62JS+1GDv8SjZ5Av4564m >> 1t+2Ta4EWRt2TgBMubMHhgxplZfqhg5owABO6i3zI1tO1unDbhsngc1sLza+HeVA >> tjKnOPe/sCWiCrDyDrKV >> =E5uQ >> -----END PGP SIGNATURE----- >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > > > -- > > ------------------------------------------------------------------------------------------------------------ > Yue-Wen FANG, PhD candidate > East China Normal University <http://english.ecnu.edu.cn/> > > > > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate East China Normal University <http://english.ecnu.edu.cn/>
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