[Wien] _nb in dscgst.F 256 128

Dear prof. Blaha Dear wien2k user s I ; running wien2k 13 for a supper cell calculation . it is 4*4*2 ZnS the SCF runs well but i keep get this massege : _nb in dscgst.F 256 128 is it ok ? any help on this one please. ___ Wien

[Wien] converting spaghetti to dat

Dear wien user How can i convert Spaghetti file to a .dat one for plotting band structer with origin ThanX ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Error in vorbup

*Dear wien2k developers and users: **I encountered a problem while trying LSDA+U calculation. The system is ** Gd, and I want to apply orbital potential to d electrons * *after lapw in scf 1st cycle i v got this erreor * *error in vorbup.* *no other thing to sais so pl help* *i ll send y

[Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

Dear wien users I have wien2k_12 ,whith ubuntu 12.04 , i worke with GdCo3 structure Spacegroup: 166 (R-3m) and in lstart i got this msg: :WARNING: 7.046 Gd CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING:

[Wien] FERMI - Error

Dear wien2k users i m performing a E vs C/a optimisation of GdCo2 structure from -8% to 8% and i got this error: ERROR status in GdCo2_coa__-8.0 stop error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1:

[Wien] error, end-of-file during read

You made an error initializing an mBJ calculation. not at all Please read the corresponding UG section carefully. PLZ ..this is not the point i think that i made a mistake in compiling wien2k ; I have used this option in it: O Compiler options:-w90 -FR -O3 -mp1 -w -prec_div -pad -align

[Wien] error, end-of-file during read

N.B. I assume that the ... in your options is just because you shortened the line in the email. Also, do you really have a 32 bit machine? - yes, and yes after adding -DFFTW3 in FOPT and compiling i got this errors: ifort -w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -DFFTW3 -traceback

[Wien] error, end-of-file during read

Dear Wien2k users, I am running wien version 12 on a machine of type optiplex GX 520 with operating system ubuntu, ifor compiler aaa and math libraries mkl I am running this case (ZnS.struct) Title F LATTICE,NONEQUIV.ATOMS: 2216_F-43m MODE OF CALC=RELA unit=ang 10.339263 10.339263 10.339263

[Wien] (no subject)

Dear Wien2k users, I am running wien version 12 on a machine of type optiplex GX 520 with operating system ubuntu, ifor compiler aaa and math libraries mkl I am running this case (ZnS.struct) Title F LATTICE,NONEQUIV.ATOMS: 2216_F-43m MODE OF CALC=RELA unit=ang 10.339263 10.339263 10.339263

[Wien] updating to wien2k_11

Respected Peter BLAHA Respected all users I want to update to wien2k_11 from wien2k_09 ; how can i update with out deleting all the files of wien2k_09 Regards -- next part -- An HTML attachment was scrubbed... URL:

[Wien] error In source file qmix7.F

Respected Prof. Blaha Respected Laurence Marks thank you for your help i m trying to compile wien2k_11 with the intel compiler (evaluation version) .i hop the error will disappear -- next part -- An HTML attachment was scrubbed... URL:

[Wien] error In source file qmix7.F

Dear Laurence Marks You will need to provide much more information: ok: $ uname -a Linux lpat 2.6.31.5-127.fc12.x86_64 #1 SMP Sat Nov 7 21:11:14 EST 2009 x86_64 x86_64 x86_64 GNU/Linux $ g++ --version g++ (GCC) 4.4.2 20091027 (Red Hat 4.4.2-7) $ gcc --version gcc (GCC) 4.4.2 20091027 (Red Hat

[Wien] error In source file qmix7.F

Dear Prof. *Peter Blaha* Does the error occur only after several scf cycles? yes about 17 Always after the same number of cycles ? no i think Did you modify case.inm in some strange way ? No Also: ls -als *.broy* $ ls -als *.broy* 4 -rw-rw-r--. 1 chemam chemam 40 mai 29

[Wien] analysing the convergence with the command grep

Dear Prof. Perer Blaha, thank you for your replay; I want to analyze my caculation so I find this command: $ grep -e :dir -e GREED -e :FRMS -e :ENE -e :CHARG -e PRAT -e :DIS -e MIXING SC -e PLANE *.scf* |tail -40 PLEASE can you explain this command thanks -- next part

[Wien] error In source file qmix7.F

From: mouhamed mahdi mouh2...@gmail.com To: wien at zeus.theochem.tuwien.ac.at Date: Wed, 18 May 2011 10:36:40 +0100 Subject: error In source file qmix7.F Dear Prof. Perer Blaha, I want to calculat the MMT of a Supercell for that I run an SCF calculation after 17 cycle i got this error: stop