Re: [Wien] Van der Waal force inclusion

2014-07-31 Thread Dileep Krishnan
When will be wien2k_14 released? I am waiting for it for doing DFTD3 calculation. - thanks - Original Message - From: "Peter Blaha" To: "A Mailing list for WIEN2k users" Sent: Thursday, May 22, 2014 4:43:56 PM Subject: Re: [Wien] Van der Waal force inclusion DFTD3 (and previous versio

Re: [Wien] (no subject)

2014-07-31 Thread delamora
You should look at the case.struct, there should be two atoms at the same place, for example; Fe has two atoms in the conventional cell, 000 .5.5.5, but if you put these two atoms and also put the cell as body center then the atom at 000 will be repeated at .5.5.5 and viceversa ___

[Wien] (no subject)

2014-07-31 Thread sikandar azam
Dear All PLease help regarding this problem >   sgroup      (11:02:38) Error: duplicated atoms found! Atoms #1 and #3 > coincide. Error: duplicated atoms found! Atoms #1 and #3 coincide. diff: Sr.outputsgroup: No such file or directory diff: Sr.outputsgroup1: No such file or directory Error: dupli

[Wien] (no subject)

2014-07-31 Thread sikandar azam
Dear All PLease help regarding this problem >   sgroup      (11:02:38) Error: duplicated atoms found! Atoms #1 and #3 > coincide. Error: duplicated atoms found! Atoms #1 and #3 coincide. diff: Sr.outputsgroup: No such file or directory diff: Sr.outputsgroup1: No such file or directory Error: dupli

Re: [Wien] hup: command not found and invalid command

2014-07-31 Thread Peter Blaha
And why are you installing version 10 ?? Using such an outdated version for a new installation is "strange". On 07/31/2014 10:52 AM, Gavin Abo wrote: "hup: Command not found" is not a problem: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06444.html "Invalid null command" m

Re: [Wien] hup: command not found and invalid command

2014-07-31 Thread Gavin Abo
"hup: Command not found" is not a problem: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06444.html "Invalid null command" might be due to a problem with csh, maybe it is using an exotic version: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00132.html O

[Wien] hup: command not found and invalid command

2014-07-31 Thread kevin chester
Dear wien2k users, I installed a wien2k version 10 on a Ubuntu 12.04 LTS using Ifort and MKL non-commercial. There was no error during compilation. But during the initialize calculations an invalid null command appears #using the x nn Invalid null command. specify nn-bondlength factor: (usuall