[Wien] error in lapw2

2012-05-18 Thread ben amara imen
2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 12.00 GMAX NOFILEFILE/NOFILE write recprlist -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/f4cdd629/attachment.htm>

[Wien] Wienncm

2012-05-18 Thread Hena Das
Dear Prof. Peter Blaha, The current format of .machines file I am using is the following : 4:compute-3-2 4:compute-3-2 What is the correct format that I should use? Regards, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theoc

[Wien] problem in wien2k11 installation

2012-05-18 Thread Jameson Maibam
Hit Enter to continue ?? Please help me ? Jameson Maibam ? Assam University Silchar -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/b24deb01/attachment.htm>

[Wien] ROTDEF error at lapw0 when applying mode distortion

2012-05-18 Thread Peter Blaha
Now you send another error message and problem. How should I know whats going on. You need to supply both, the error message AND the corresponding struct file. In WIEN2k_11 there is an additional "check" of your struct file, which was not available in earlier versions. I believe, your struct fi

[Wien] ROTDEF error at lapw0 when applying mode distortion

2012-05-18 Thread urko petralanda holguin
Dear Prof. Blaha and users, I have checked the struct files and repeated the calculation in different new directories, and the same error keeps on existing. The scf0 file looks like: [urko at lcpxdf 015]$ more 015.scf0 - :ITE001: 1. ITERATION - :W

[Wien] Wienncm

2012-05-18 Thread Peter Blaha
I already told you, you need to change your .machines file. The syntax: 1:host:4 is not supported since it applies to a mpi-parallelization, but you can only do k-parallelization. Am 17.05.2012 19:22, schrieb Hena Das: > Hi Lyudmila Dobysheva, > > lapw1 has created some of the files, such as .pro

[Wien] Suggestions on min_lapw

2012-05-18 Thread Ghosh SUDDHASATTWA
regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/e21a9587/attachment-0001.htm>

[Wien] Suggestions on min_lapw

2012-05-18 Thread Peter Blaha
> :WARNING: Step size reduced due to overlapping spheres -- check RMT > > ?stop error > > Can anybody suggest what the problem is and how it can be sorted out? What could be the problem ? And how could you solve it ?? Please "guess" it. -- P.Blaha ---

[Wien] problem in wien2k11 installation

2012-05-18 Thread Gavin Abo
blacs_sgimpt_ilp64.a > On the next screen you must choose suitable mkl and lapack libraries > Hit Enter to continue > Please help me > Jameson Maibam > Assam University Silchar > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/498258d7/attachment.htm>