Re: [Wien] error in optimization

Dear Gavin Thank you. Now the calculation is running well. Regards M. Sajjad On Sun, May 26, 2013 at 10:45 PM, Gavin Abo gs...@crimson.ua.edu wrote: Change third line 48 48 72 1.0 1 to 0 0 0 2.0 1 or change IFFT-factor to 3 48 48 72 3.0 1 On 5/26/2013 7:27 AM, Muhammad Sajjad

[Wien] error in optimization

Dear Wien2k Members I am performing optimization of a ternary alloy. I used the values -5, 0 and 5. for the first two values, it runs quite well but occurs in the third value and it is *ERROR status in OPT1_vol___5.0 stop error XCPOT3 - Error in cycle 2ETEST: 0 CTEST: 0 MIXER END CORE

Re: [Wien] error in optimization

Dear Gavin Thank you for your guidance. I am sorry to say that I can not find the relative solution or might be I am following your instruction in wrong way. I am displaying the data that OPT.ino contains in my case *TOT 11(5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)*

[Wien] mixing factor value and an error

Dear Wien2k users I want to know that what value we should usually select for mixing factor while making some change in case.inm file during mBJ calculations? the relative line is given below 0.20mixing FACTOR for BROYD/PRATT scheme and I used the command runsp_lapw -cc 0.1

Re: [Wien] An error during mBJ calculations

(*) --- Luis 2013/5/20 Muhammad Sajjad sajja...@gmail.com Hi Luis thank you. but this link it not running? is it right? On Mon, May 20, 2013 at 8:30 PM, Luis Ogando lcoda

Re: [Wien] (no subject)

Dear Dr. K. C. Bhamu Thank you for your kind response. I started it again, but according to my previous experience I have done this for long time. Let see. I will update the status after it. Regards M. Sajjad On Thu, Apr 18, 2013 at 10:03 PM, Dr. K. C. Bhamu kcbham...@gmail.comwrote: Dear

[Wien] what QTL-B error appears and how to avoid this?

*Hi wien2k Members I am running OPT for ZnTe with experimental lattice constant 6.089 A using WC-GGA scheme. RMT reduced valuse is 5 as well as 10 %. Every time i come across the error named QTL-B Error. Anybody can help me please, why this error appears and how to overcome this? Thank you.

[Wien] an unknown error

at theochem.tuwien.ac.atwrote: Check the compilation. sgroup is a C program, not fortran. cd SRC_sgroup more compile.msg Am 18.09.2012 10:39, schrieb Muhammad Sajjad: Respected Group Members hello. I re-installed wien2k version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17

[Wien] an unknown error

Respected Group Members hello. I re-installed wien2k version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler l_fcompxe_2013.0.079. when i start OPT then i found error on clicking 'x sgroup' in initialization, and the error is

[Wien] Fwd: problem with display of SCF results with Wi2ek version 8

, Muhammad Sajjad wrote: Thank you prof. could you let me know the solution to this problem? i have checked mailing list but unfortunately i can not solve it. On 8/27/12, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Some graphics options of old versions of WIEN2k are not compatible with new

[Wien] Fwd: problem with display of SCF results with Wi2ek version 8

. There were several posts on the mailing list describing these problems. Am 27.08.2012 06:03, schrieb Muhammad Sajjad: Respected Group Members I am running wien version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler

[Wien] Fwd: problem with display of SCF results with Wi2ek version 8

Respected Group Members I am running wien version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler intel_fortran_composer_xe_2011_lin. The purpose of my calculations is to get quantity ELECTRON DENSITY (ED) and DOS. I have completed SCF but

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