Re: [Wien] Problems with case.weighf file

Could it be that either your case.inhf file is not correct or that you do not have enough bands on all k-points (emax in case.in1) or NUME is too small in param.inc of SRC_lapw1 or ... ? I guess you need to debug it by putting a print statement in read_weight.f and check/printout what it tries

Re: [Wien] TiC-example SCF error

You have done something (everything ?) wrong. Why did you install WIEN2k_13.1 ??? This is a very old version. Most likely, your struct-file is wrong. Maybe you mixed Ang and Bohr for the lattice parameters ...? Am 19.03.2015 um 06:50 schrieb Khandmaa TS: Dear all. I'm a new user of WIEN2k. I

[Wien] TiC-example SCF error

Dear all. I'm a new user of WIEN2k. I installed WIEN2k 13.1. in ubuntu 14.04.I tried to run the TiC example as per the Quick Start instructions in the User's Guide. But it doesn't work. I tried to run SCF cycle and I got the following this error: hup: Command not found. STOP LAPW0 END STOP LAPW1

Re: [Wien] DOS spin polarized in WIEN2k-14.2

I think that I can confirm this problem in WIEN2k 14.2 and probably older versions too. It seems to happen when ymax is left as an empty field. I think the problem comes from how the fmax program (fmax.f in SRC_trig) tries to find ymax. On line 21 in fmax.f, it seems like it wants to loop fro

[Wien] Problems with case.weighf file

I am still following up on my attempts at running a hybrid calculation. After seeing the ratio of PBE to PBE0 with MgO was only a factor of six, I have attempted again with four Ifiniband-connected nodes, each with 24 cores to carry out a PBE calculation. There are a total of four k-points (ea

Re: [Wien] DOS spin polarized in WIEN2k-14.2

Dear Professor Blaha, I do not know what I did, I moved to WIEN2k 11, then to 14.2 again and now it seems to be working fine! Thank your time and sorry for the trouble!!! Pablo de la Mora De: wien-boun...@zeus.theochem.

[Wien] Hybrid Test on MgO

As suggested I have calculated a hybrid functional for the MgO primitive cell. My .machines file was # lapw0:localhost:2 8:localhost:2 8:draco-ib:2 granularity extrafine:1 and my MgO.inhf file looks like 0.25 alpha Tscreened (T) or unscreened (F) 0.165lambda 9

Re: [Wien] DOS spin polarized in WIEN2k-14.2

Dear Professor Blaha, I did not answer your mail since you put an earlier date, 20 oct 2014, and I did not see it. I do not know what is happening to my WIEN2k, here is the Fe3O4 DOS-Fe3O4-up "Do you want to plot both spins at once: YES with neg spin-dn DOS: YES" DOS-Fe3O4-up

Re: [Wien] NMR calculation

Hi, x_nmr runs in stages. First, it executes 7 lapw1 runs, in nmr_* directories (nmr_q0, nmr_pqx ), can you see it? After that it will start nmr program, that calculates induced current. Both lapw1 and nmr are executed in parallel, in your case it is only k-point parallelization. Files nmr.

[Wien] NMR calculation

Please, I'm trying to compute the NMR chemical shifts of a compound with the version 14.2. I'm doing it in parallel with two nodes (machineA and machineB), each one with 16 cores. So, I prepared a .machines file like this: 1:machineA:1 ... plus 15 identical lines 1:machineB:1 ... plus 15 identica