[Wien] dc and ac conductivity

2010-04-29 Thread shamik chakrabarti
nics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/61bfd2da/attachment.htm>

[Wien] A Valid .machines file

2010-04-29 Thread Xueli Wang
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[Wien] Mailing-list

2010-04-29 Thread Kakhaber Jandieri
Dear Wien2k Users and Developers, In the mailing-list I can see only the fragment of my previous letter. It was much longer. Could someone explain the reason? Excuse me for a simple question but I am novice in Wien2k. Kakhaber Jandieri

[Wien] Installation and Run-time problems

2010-04-29 Thread Kakhaber Jandieri
Dear Wien2k Users and Developers, I am trying to install Wien2k_08.1 on Linux claster: Kernel - 2.6.26/amd64 Operating System - Debian GNU/Linux v5.0 ("lenny") Queuing System - SUN GridEngine 6.2u5 CPU(s): Dual Opteron 270 (DualCore 2.0GHz) Dual O

[Wien] errors in lapwso

2010-04-29 Thread Peter Blaha
> I intend to do SO calculation and before that I have finished a regular > scf calculation. > > But the calculation crashed. Here is the error report: > LAPWSO END > forrtl: severe (64): input conversion error, unit 5, file > /home/bshao/wien2k/FeAl31/FeAl31.in2c > Image PC

[Wien] Problem in density matrix calculation including SO coupling

2010-04-29 Thread Hojjat Gholizadeh
t/amadm +43 3842 402 4405 Phone +43 3842 402 4402 Fax -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/b0dd3f71/attachment.htm>

[Wien] A Valid .machines file

2010-04-29 Thread Ghosh SUDDHASATTWA
anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/acb67cea/attachment.htm>

[Wien] A Valid .machines file

2010-04-29 Thread Ghosh SUDDHASATTWA
anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/f3595625/attachment.htm>

[Wien] A Valid .machines file

2010-04-29 Thread Xueli Wang
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[Wien] A Valid .machines file

2010-04-29 Thread Ghosh SUDDHASATTWA
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[Wien] the Units of spin density in Wien2K

2010-04-29 Thread zhang123
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[Wien] A Valid .machines file

2010-04-29 Thread Laurence Marks
There appears to be a bit of confusion here, the different formats mean different things: Case 1: 1:nx80:8 This uses mpi which means that lapw1_mpi & lapw2_mpi as well as some appropriate mpirun must all have been compiled. Case 2: 1:nx80 1:nx80 ... This runs a number of tasks using lapw1, lapw