Re: [Wien] error

- From UG (Chapter 12 ) - : "NO ENERGY LIMITS FOUND IN SELECT": - This indicates that E top or E bottom could not be found for some u l(r,E l). Check your input if it happens in the zeroth iteration. Later, (usually in the second to sixth iteration) it may

Re: [Wien] Fixed Moment with SOC

No, this is not implemented. Spin-orbit mixes spin-up and dn for a single eigenvalue and thus makes it much more difficult. On 03/25/2016 07:24 AM, Paresh Chandra Rout wrote: Dear all, I have a small query. Can I do a fixed moment calculation with SOC in Wien2k 14.2 version ? Kind Regards

[Wien] runsp_lapw in bash

Hi, I'm working on a supercomputer which doesn't have csh on their computing nodes. But they do have bash shell enabled. Is there a runsp_lapw and x script written in bash? Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Non-commercial Intel fortran

Thank you De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Gavin Abo Enviado: domingo, 27 de marzo de 2016 07:31 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien]

Re: [Wien] runsp_lapw in bash

On Sun, Mar 27, 2016 at 11:11:25PM -0700, Yundi Quan wrote: > Hi, > I'm working on a supercomputer which doesn't have csh on their computing > nodes. But they do have bash shell enabled. Is there a runsp_lapw and x > script written in bash? csh and bash are rather similar to convert yourself the

Re: [Wien] error

28.03.2016 09:05, bhat tahir wrote: when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom?? 1? L= 1? ?'SELECT' - E-bottom?? -3.72923?? E-top -200.0? Too small information: struct file, in1 and, maybe, some

Re: [Wien] runsp_lapw in bash

Translating the csh scripts to bash would be a long job, really only something a real expert should do as it is so easy to make mistakes. Why not install a copy of csh (or tcsh) in your local directory then put it in ~/bin. Much easier and more likely to help. The people at the supercomputer may

[Wien] If a compound is not dynamically stable in ground state then its mechanical properties can be calculated via wien2k??

If a compound is not dynamically stable in ground state then its mechanical properties can be calculated via wien2k?? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Fwd: Regarding L2main - QTL-B Error

26.03.2016 08:38, vishal jain wrote: During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as mention in WIEN mail list. Elastic calculation for eos and rhomb work properly i found there error during tetra.job. tetra.in1, tetra.in2,

[Wien] non-stable ground state

If a compound is not dynamically stable in ground state then its mechanical properties can be calculated via wien2k??and with which approach. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Non-commercial Intel fortran

Dear Gavin, I visited the site you suggested and I found that the fortran and C compilers were not included. I could download a free trial for a month only. Pablo De: delamora Enviado: lunes, 28 de marzo de 2016 12:10 a. m. Para: A Mailing

Re: [Wien] Non-commercial Intel fortran

Dear Gavin, I visited the site you suggested and I found that the fortran and C compilers were not included. I could download a free trial for a month only. Although the MKL was included Pablo De: delamora Enviado: lunes, 28 de marzo