[Wien] crystal field splitting

2015-08-23 Thread Lan, Wangwei
Dear Wien2k user: I am very new in WIEN2k. Now I am running case on our crystal system which contains a transition metal Cr. I am particularly interested in the d orbital splitting, the energy levels of 5 d orbitals. Does anyone know how to calculate the orbital splitting using WIEN2k? I'v

Re: [Wien] crystal field splitting

2015-08-24 Thread Lan, Wangwei
...@zeus.theochem.tuwien.ac.at on behalf of Víctor Luaña Cabal vic...@fluor.quimica.uniovi.es Sent: Sunday, August 23, 2015 15:37 To: A Mailing list for WIEN2k users Cc: Victor Luaña Subject: Re: [Wien] crystal field splitting On Sun, Aug 23, 2015 at 07:51:33PM +, Lan, Wangwei wrote: Dear Wien2k user: I am

[Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear WIEN2k user: I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with MKL. After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf calculation. However, I got some errors. I'v attached it at the end of this email. My wien2k was installed correctly. It

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
. Are any others (e.g. dstart.error) not empty? Did you ignore an error during setup? 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong. There are many possible sources, you have to find the specific one. On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei wl...@my.fsu.edumailto:wl

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
linking with the Intel mkl libraries. Please provide the information I requested. On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote: Dear Professor: Yes, x lapw0 works without mpi. My mpi compile : mpif90 I use Open MPI, version 1.4.5 the parallel

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
. Remove them, they may easily lead to the code crashing. Replace them by just -O1 On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote: Dear Professor: When I type mpif90 --version, it give me ifort (IFORT) 12.1.3 20120212. So, I thought it should work

[Wien] formation energy

2015-09-24 Thread Lan, Wangwei
Dear WIEN2k user: I am interested in the formation energy. I've searched the mailing address, but I still can't get it. I found the definition of formation energy is like this (Ga15MnN16 for example) : formation energy = total ENE of Ga15MnN16 -15*total ENE for Ga metal in standard state

[Wien] xmgrace error

2016-04-06 Thread Lan, Wangwei
Dear WIEN2k User: I calculate the band structure in my case, and I can get the case.spaghetti_ps correctly. But when I want to use xmgrace to plot the band structure, it gives error show below. I am pretty sure WIEN2k works fine in my case. I searched the mailing list, but I can't find the

[Wien] case.inkram energy shift

2016-03-06 Thread Lan, Wangwei
Dear WIEN2k user, I am now doing optical properties calculation for semimetals. I have a few question related to the energy shift in case.inkram file. If I don't do energy shift, I can't get a reasonable results compared to experiments. That brings me into two questions. First, what is