[Wien] mBJ error

2013-12-06 Thread berber mo
Dear all I install the latest version of WIEN2k (13.1) I followed all the steps (MBJ) mentioned in userguide.. I chose the GaAs structure as an example but in the last step I have the following error: GaAs$ run_lapw -i 80 hup: Command not found. STOP  LAPW0 END At line 1831 of file lapw0.F (unit

Re: [Wien] Fwd: Installation on ubuntu

2013-12-06 Thread Peter Blaha
Make sure you have csh (and/or tcsh) installed. Am 06.12.2013 19:34, schrieb Telem Unsal: hi, I am a new user, and trying to insall wien2k on ubuntu 12.04 32 bit. I have downloaded wien2k_13.tar and executed tar -xvf WIEN2k_13.tar gunzip *.gz chmod +x ./expand_lapw these commands successful

[Wien] Fwd: Installation on ubuntu

2013-12-06 Thread Telem Unsal
hi, I am a new user, and trying to insall wien2k on ubuntu 12.04 32 bit. I have downloaded wien2k_13.tar and executed tar -xvf WIEN2k_13.tar gunzip *.gz chmod +x ./expand_lapw these commands successfuly. but I had an error whiler executing ./expand_lapw command. ı am gettin an error like this

Re: [Wien] error in mBJ

2013-12-06 Thread Oliver Albertini
Make sure you use run_lapw with the '_' underscore, or else it will take run command, which is the same thing as run_lapw, with the non-existent option 'lapw'. Or, just use run (runsp) for spin polarized and never use '_lapw' again. On Fri, Dec 6, 2013 at 8:29 AM, berber mo wrote: > > > > *hell

[Wien] error in mBJ

2013-12-06 Thread berber mo
hello dear users.. i'm using WIEN2k 13.1 with Ubuntu 13.10 x86_64 i have a problem, with mBJ and i follow the instructions in userguide. i try with GaAs structure : berber@berber:~/WIEN2k/GaAs$ init_mbj_lapw prepared GaAs.inm_vresp and changed to R2V in GaAs.in0 Now do:   run_lapw -i 1 -NI    #

[Wien] berryphase

2013-12-06 Thread Shahrbano Raheme
Dear Prof. Rubel and Sheikh, > Are there total or partial forces? What are the values? Oops! It was partial force that was large:  :FOR002:   2.ATOM          6.892          0.000          0.000          6.892 partial forces Then, I performed one more iteration by adding -fc flag to my run to s

Re: [Wien] RKMAX reduced due to NMATMAX

2013-12-06 Thread tran
grep for :RKM in case.scf On Fri, 6 Dec 2013, Parker, David S. wrote: Dear all: I am running a large calculation and got the above error message in case.scf, which I presume is due to a limit in param.inc on the size of the matrix to be diagonalized in lapw1. Does anyone know where I can fin

Re: [Wien] RKMAX reduced due to NMATMAX

2013-12-06 Thread Parker, David S.
Dear all: I am running a large calculation and got the above error message in case.scf, which I presume is due to a limit in param.inc on the size of the matrix to be diagonalized in lapw1. Does anyone know where I can find the actual RKmax lapw1 used (not the value specified in case.in1)? Than

[Wien] c-Si optics sum rule too low

2013-12-06 Thread Pavel Ondračka
Dear WIEN2k mailing list, I've been trying to compute the effective number of valence electrons of crystalline silicon from the optical sum rule and I'm getting value of 7.4 (as calculated by the joint program) instead of the expected value around 8 (4 valence electrons per atom). I already have