Re: [Wien] some error occur during scf calculation

/home/shruti/wien2k/lapw0: Command not found. <= As your error message says, it cannot find the lapw0 file in your directory /home/shruti/wien2k. Run siteconfig again and check if it compiled correctly.  It looks like the following on my system with WIEN2k 23.2, but it should look similar on y

[Wien] some error occur during scf calculation

Respected sir when i do scf calculation then following error comes out > stop error grep: lapw1*.error: No such file or directory grep: lapw1*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such

Re: [Wien] GHOST BANDS error

Thank you very much! On Thu, Jul 13, 2023 at 12:17 PM wrote: > Hi, > > As mentioned by Peter Blaha, this is not possible to do a calculation > with a hybrid functional using XC_HYB_LDA_*, XC_HYB_GGA_* or > XC_HYB_MGGA_* from Libxc. Actually, without entering into detail, this > is not possible t

Re: [Wien] System Error....Couldn't write to/.

I cannot reproduce this. It works perfectly fine with me. Please try again in another case. Or use the recommended fast mode. This will set automatically good parameters in case.in0/1/2 and klist, and not the "stupid" defaults of the step by step initialization. PS: You cannot send large imag

Re: [Wien] System Error....Couldn't write to/.

We do not know what other errors have already occurred earlier, but a " *write to/.*"  sounds very strange.* * In which directory is your case stored ? I would imagine that when creating the case in w2web, you already made  a mistake when creating a new folder.* * Please report exact errors

[Wien] System Error....Couldn't write to/.

Dear Wien2k users, During initialisation, I stuck up in the step *view case.outpd and cp case.in0_std case.in0, *when I click on the step save and initlapw, I get a *System Error couldn't write to/. * back to last page. However this step is working for the other sample but no

Re: [Wien] GHOST BANDS error

Hi, As mentioned by Peter Blaha, this is not possible to do a calculation with a hybrid functional using XC_HYB_LDA_*, XC_HYB_GGA_* or XC_HYB_MGGA_* from Libxc. Actually, without entering into detail, this is not possible to use Libxc at all for a hybrid calculation (the results would be wron