[Wien] Reg: AFM calculations

Dear Wien2K, I am trying to do AFM calculations. I followed the user guide to set the AFM calculations. I got some error. Here i am giving the step by step information. 1. first i run init_lapw up to lstart in magnetic case. After that i copied my case.struct to

[Wien] Van der Waal force inclusion

Hello users and developers, Is there any way to perform the DFTD2 method in any version of WIEN2k? I wanted to include Van der Waal's interactions to my bulk MoS2 calculations. -- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre

Re: [Wien] Van der Waal force inclusion

DFTD3 (and previous version) will be included in the next release of WIEN2k (in about 3-4 weeks). On 05/22/2014 12:10 PM, Dileep Krishnan wrote: Hello users and developers, Is there any way to perform the DFTD2 method in any version of WIEN2k? I wanted to include Van der Waal's interactions

Re: [Wien] Reg: AFM calculations

I think that you cannot ignore vec2old_lapw: Command not found. Sometimes that can be resolved by installing tcsh. If not, run vec2old_lapw in a terminal while in the case directory to see if it tells you what command in the script it cannot find. On 5/22/2014 1:15 AM, Peram sreenivasa

Re: [Wien] Reg: AFM calculations

I suspect that vec2_old means that you have not correctly setup you PATH variable, and/or some related system/user/linux configuration error. As Gavin said try it in a terminal and also do echo $PATH from that terminal. N.B., the use of -ec 0.01 is unusual and/or wrong. The normal default is

[Wien] Wien2k installation

Dear Users, I am a new user and i want to know the right steps to install wien2k correctly with intel fortran and xcrysden on UBUNTU I will be very thankful if you help me -- *Cordialement* ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Wien2k installation

Please see the link below: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05586.html There is also another set of instructions at the following website: https://sites.google.com/site/jamesanalytis/wien2k-in-ubuntu-10-04 2014-05-22 21:58 GMT+03:00 Brahim ABRAIME

[Wien] PW91 exchange-correlation functional indxc in case.in0-reg

Dear users and experts, We are doing electronic structure calculations using Wien2k. In order to get reliable energy bands for semiconductors/insulators, we are using TB-mBJ functional. To perform TB-mBJ calculations first one has to do scf with standard LDA/GGA functional and then to continue