Re: [Wien] total energy

2013-09-03 Thread Oleg Rubel
Please refer to the FAQ QTL-B error: http://www.wien2k.at/reg_user/faq/qtlb.html I hope this will help.  Oleg Original message From: nju...@sina.com Date: 03-09-2013 21:49 (GMT-05:00) To: wien Subject: [Wien] total energy Hi everybody: when I use Wien2k to calculate th

[Wien] total energy

2013-09-03 Thread njudyp
Hi everybody: when I use Wien2k to calculate the total energy, it has some warnings, e.g. " WARNING: NE limited by NUME in param.inc" or " QTL-B value eq. 7.43 in Band of energy -0.31938 ATOM= 14 L= 1". However, it can calculate successfully. My question is with these warnings, the total

Re: [Wien] Reg: wannier

2013-09-03 Thread Swetarekha Ram
Respected Sir, Thank You sir for your reply. 200 GB is my the disk space not the ram memory. Here I am writing the complete procedure what I have followed First I have completed the scf by using the 8*8*8 k mesh. After completing the scf, I have done the band structure calculation as follows

Re: [Wien] Error in mBJGGA

2013-09-03 Thread Saeid Jalali
Dear Sajjad, > I made a mistake in case.in0_grr by selecting indxc value 55  instead of 50, > and I am repeating this mistake for two days :( In order to avoid such a mistake, you can use init_mbj_lapw script twice. This script automatically (in its second run) edits case.in0 and sets indxc to

Re: [Wien] Reg: wannier

2013-09-03 Thread Elias Assmann
Dear Swetarekha Ram, On 09/01/2013 06:17 PM, Swetarekha Ram wrote: I am running wannier function programme. I have followed the UG and could able to reproduce the example. Now I was running for other compound, with the perovskite structure. When I put the command write_win case, I got the erro

Re: [Wien] Error in mBJGGA

2013-09-03 Thread Muhammad Sajjad
Dear F. Tran Thank you for correction. I made a mistake in case.in0_grr by selecting indxc value 55 instead of 50, and I am repeating this mistake for two days :( True Regards M. Sajjad On Tue, Sep 3, 2013 at 3:57 PM, wrote: > Hi, > > you have probably not selected the correct value for indxc

Re: [Wien] Error in mBJGGA

2013-09-03 Thread tran
Hi, you have probably not selected the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA calcu

[Wien] Error in mBJGGA

2013-09-03 Thread Muhammad Sajjad
Dear Wien2k users I am am running mBJGGA calculations for ternary alloy. the super cell is of 8 atoms and doping is 0.75. For 0.25 doping, the mBJGGA calculations (spin is involved) have completed with no error, but for 0.75 doping the following error is appearing. [msajjad@msajjad SCF75]$ runsp