Re: [Wien] problem in 2Doptimize.job or in my method ...

12.01.2017 01:15, Dr. K. C. Bhamu wrote: _In the new test, I did not encounter the nn problem for "-6 -4 -2 0 2 4 6" volume changes and -4, -2, 0 2 4 for c/a._ _Should I take this small value only? __I wanted to optimise it for some more parameters but it giving nn error beyod

Re: [Wien] [by mistake I replies in another thread] problem in 2Doptimize.job or in my method ...

> > Thank you Prof. Gerhard and Lyudmila > Please see my additional information (some additional queries are there): > > > what switches do you usually use when you run a LDA+U calculation ? >> > min -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 " > > >> why don't you use them here if you like to do a

Re: [Wien] problem in 2Doptimize.job or in my method ...

For a beginner, and to use the 2Doptimize package with the method PBE+U he has to following procedure: - create a session using the w2web interface and put in the working repertory the following files: * case.struct with reduction factor equals to more than 10 percent to

Re: [Wien] Plotfunktion von Wannier-Funktionen in w2w für SOC-Rechnungen

Dear Okan, Please do not send wien2wannier usage questions to my personal e-mail. Instead, please use the Wien2k mailing list for the benefit of other users. I am taking this discussion to the list and therefore answering in English. The first question concerns NaNs in ‘case_m.xsf’ as produced

Re: [Wien] [source of error found, see] Volume optimization Calculation stopped at its very first cycle

Thank you Prof. Gerhard and Lyudmila Please see my additional information (some additional queries are there): what switches do you usually use when you run a LDA+U calculation ? > min -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 " > why don't you use them here if you like to do a LDA+U

Re: [Wien] Volume optimization Calculation stopped at its very first cycle

Dear Gerhard and Lyudmila, Thank you for your responses. I didn't set up the case.indm file while put the -dm switch on in runsp_lapw. Now its running fine. Thank you once again. with regards, On Wed, Jan 11, 2017 at 1:44 PM, Fecher, Gerhard

Re: [Wien] problem in 2Doptimize.job or in my method ...

what switches do you usually use when you run a LDA+U calculation ? why don't you use them here if you like to do a LDA+U calculation ? you have a NN error, when does this error occur in general ? how much did you reduce the rmt's and what is the nearest neighbour distance for the structure with

Re: [Wien] Volume optimization Calculation stopped at its very first cycle

you have only 8 symmetry operations, I would expect 16 ! how much did you reduce the rmt's and what is the nearest neighbour distance for the structure with smallest volume is the struct file the original one ? any warnings during initialisation ? did you run a scf cycle for the structure ?