Re: [Wien] x w2w error in WIEN2k.14

-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

Re: [Wien] Bulk vs supercell Plasma frequency

Usually, different properties require different k-meshes. So it should be ok to converge the scf with a smaller k-mesh (it still must be a "good" one), but use more k-points for a plot of the DOS or optics. Please repeat the optics calculation with a series of k-meshes and plot w_p as

Re: [Wien] x w2w error in WIEN2k.14

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

Re: [Wien] x w2w error in WIEN2k.14

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/30/2015 12:04 PM, Yue-Wen Fang wrote: > + x wplot -wf 2 -up -p written on 30Oct2015 at 01:34:44 > NON-ORTHOGONAL AXES Well, that tells you what happened: ‘wplot’ thinks the axes you specified are not orthogonal, but you asked it to check the

Re: [Wien] x w2w error in WIEN2k.14

Bingo! I have fixed the error after modifying the 'inwplot' file. Thanks, Elias! Bests Fang 2015-10-30 19:35 GMT+08:00 Elias Assmann : > -BEGIN PGP SIGNED MESSAGE- > Hash: SHA1 > > On 10/30/2015 12:04 PM, Yue-Wen Fang wrote: > > + x wplot -wf 2 -up -p written on

Re: [Wien] runsp -it: lapw1 called thrice?

This is normal. You will see that the second call has no "-it". The shell script detects if there is a problem with the iterative mode and switches to non-iterative diagonalization. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University

[Wien] runsp -it: lapw1 called thrice?

Hi List, I started a calculation with ‘runsp … -it -noHinv -min’, and noticed that lapw1 was being called three times per cycle: once with ‘-up -it’, then ‘-up’, ‘-dn’ without ‘it’ (after the first two, when :MIX switched from PRATT to MSE1a). Is that normal? Note that the calculation seemed to

[Wien] Mapping primitive cell reciprocal vectors to the conventional cell

Hello, I am trying to post-process/visualize my results outside WIEN2K and for this I need data on the k-mesh of the conventional unit cell. I understand from the manual and the mailing list that different structures use either conventional or primitive reciprocal lattice vectors. I am

Re: [Wien] runsp -it: lapw1 called thrice?

On 10/30/2015 01:03 PM, Laurence Marks wrote: > This is normal. You will see that the second call has no "-it". The > shell script detects if there is a problem with the iterative mode and > switches to non-iterative diagonalization. Thank you for the clarification. I had never noticed the

Re: [Wien] Mapping primitive cell reciprocal vectors to the conventional cell

Dear Priyanka, I think what you want to do can all be done by using the tool Xcrysden which can read the WIEN2k struct files. In the menu of "Display", you can choose primitive cell or conventional cell based on your requirements. Besides, you can use the menu "Tools" to determine the k-path.

Re: [Wien] runsp -it: lapw1 called thrice?

Yes, this can happen. Towards end of the scf (or when mixer mixes very little, the iterative diagonalization may fail with a linear dependency error (Cholesky). This is trapped in the run_lapw script and a "normal" lapw1 is restarted. If it happens more often, one should change the number of

Re: [Wien] x w2w error in WIEN2k.14

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