Re: [Wien] 'ifort' and 'mkl libraries

Just installed WIEN2k 17.1 on Ubuntu 18.04 LTS using Intel Fortran Composer XE 2013 (ifort version 14.0.1). It didn't seem too bad.  I had to make a few adjustments when following Intel's instructions at: https://software.intel.com/en-us/articles/using-intel-compilers-for-linux-with-ubuntu

Re: [Wien] threaded run with SLURM

I believe that is usually controlled with the OMP_NUM_THREADS environment variable: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05475.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03997.html However, I have never really tried using the multiple

Re: [Wien] Problems when trying to plot E vs c/a

Thanks for the report. Modified eplot_lapw and SRC_w2web/htdocs/exec/optimize.pl attached. On 05/16/2018 04:20 PM, Fecher, Gerhard wrote: Dear c/a fitters, This concerns the latest Wien2k version I receive only the content of test_opt.analysis when I try with w2web to plot E vs c/a

Re: [Wien] error in symmetry step (not seen by sgroup)

Probably the same change should be made there. One problem: It could be that for some weired structures this lower tol value leads to other problems On 05/17/2018 10:59 AM, Gavin Abo wrote: In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay or does the same change

Re: [Wien] error in symmetry step (not seen by sgroup)

In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay or does the same change need to be made too?  Thanks in advance. On 5/15/2018 11:43 AM, Peter Blaha wrote: Of course the error occurs always, also when running   x symmetry. In init_lapw in batch mode, the error is

Re: [Wien] Problems when trying to plot E vs c/a

Hallo Peter, thanks for the files. unforunately, the otimize.pl still doesn't show the result of the fit (plot is there) output is in a shortened version: Fit of: E = a1 + a2*x + a3*x^2 + a4*x^3 + a5*x^4 a1 1.000 a2 0.000 1.000 a3 -0.725 -0.000 1.000

Re: [Wien] Finite temperature DFT: electronic free energy

Hi; I am actually using fermits to get electronic free energy, not as a smearing method (see my initial email). We are doing high pressure/temperature calculations (300 GPa and up to 7000 K). So, any help on letting WIEN2k accept that? Thanks; Sabry On 05/15/2018 03:34 AM, Peter Blaha

Re: [Wien] Finite temperature DFT: electronic free energy

Converge first with a lower temperature (and relevant compression), do rm *.bro* and increase the temperature in case.in2. Increase the upper energy bound in case.in1 so it is at least 6 times |TS| above the T=0 Fermi energy (you might need more). And...check the literature to see if PBE or

[Wien] threaded run with SLURM

Hi; I am trying to run jobs with one node, with multicores, in a threaded mode in slurm. I tried to run the serial benchmark problem as given here: http://susi.theochem.tuwien.ac.at/reg_user/benchmark/ But, did not get difference in CPU time with using any number of cores

Re: [Wien] Finite temperature DFT: electronic free energy

On Thu, May 17, 2018 at 2:38 PM, Sabry Moustafa wrote: > > (0) PROBLEM: > WIEN2k did not accept lage temperatures (>~4000 K). I always get this > error "FERMI5 - Error" in the job error file. No complain in the > init_lapw step; only after run_lapw finishes. Any help here?

Re: [Wien] Finite temperature DFT: electronic free energy

(0) PROBLEM: WIEN2k did not accept lage temperatures (>~4000 K). I always get this error "FERMI5 - Error" in the job error file. No complain in the init_lapw step; only after run_lapw finishes. Any help here? (1) Thanks Blaha and Gavin for your help -- I tried it and worked fine. Gavin,