Hi, All, I have reproduced a well-defined band structure for 4-atom CoO by using 10 WF. After that, I tried to export several WFs by using several commands as follows:
Step 1. write_inwplot This command generate a case.inwplot: 3D ORTHO # mode O(RTHOGONAL)|N(ON-ORTHOGONAL) -1 -1 -1 1 # x,y,z,div of origin 1 -1 -1 1 # x-end -1 1 -1 1 # y-end -1 -1 1 1 # z-end 30 30 30 0 0 0 # grid points and echo increments NO # DEP(HASING)|NO (POST-PROCESSING) WAN ANG LARGE # switch ANG|ATU|AU LARGE|SMALL 1 1 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? Best Fang 2015-10-29 18:01 GMT+08:00 Yue-Wen Fang <yuewen.f...@gmail.com>: > Hi, Elias, > > Thanks for your prompt reply. I modified the number of band indices to > accommodate more bands in the step of ‘write_inwf’. Great thanks for you > help. > > Bests > Fang > > 2015-10-29 17:36 GMT+08:00 Elias Assmann <elias.assm...@gmail.com>: > >> On 10/29/2015 10:25 AM, Yue-Wen Fang wrote: >> > I am encountering another question in the case of 4-atom CoO. To say in >> > detail, if I input too many projections (eg. 7 projections) in the step >> > of "init_w2w", the program would crash and say that "write_inwf: too >> > many projections, 7 > 6". How can I add more bands to projections? >> >> “Too many projections” means nproj > nbands; this is not possible. >> >> To have nproj < nbands (disentanglement), simply select more bands in >> the first step of ‘write_inwf’. >> >> -- >> Elias Assmann >> Institute of Theoretical and Computational Physics >> TU Graz ⟨https://itp.tugraz.at/⟩ >> >> >> _______________________________________________ >> 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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