[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

2011-06-09 Thread Dr. Sharat Chandra
Hi I have a report to make about the optic code included in WIEN2k_11.1 (Release 5/4/2011). I am using the WIEN2k on a Fedora 12 system with ifort (IFORT) 10.1 20080602. I am calculating the optical constants for Si diamond structure crystal. (lattice parameter 10.270700 atu, Si at (1/8,1/8,1

[Wien] a perpetual request of the password

2011-06-09 Thread Karen tim
in advance -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/6b0ef2b8/attachment.htm>

[Wien] a perpetual request of the password

2011-06-09 Thread Laurence Marks
perpetual demand of the password by > ssh so knowing that I work on a one multiprocessor pc > why this request and how to get rid of this requested password > > i hop you answer me this time request > thank you in advance -- next part -- An HTML attachment was

[Wien] K-point parallel with MPI

2011-06-09 Thread David Tompsett
same time? Many thanks, David Tompsett. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/18b7efad/attachment.htm>

[Wien] a perpetual request of the password

2011-06-09 Thread Peter Blaha
Before WIEN2k can run in k-parallel mode, you must be able to do on the command line: ssh localhost and logged into the desired machine without a password. On some installations "localhost" may not work, but you have to provide a "real" name of the computer. And I guess after "ssh-keygen -t

[Wien] a perpetual request of the password

2011-06-09 Thread Peter Blaha
PS: When you have onle ONE computer (with 4-8 cores) you can also use "shared memory machine" during siteconfig. The you will run always on the local machine and do not need ssh at all. Am 09.06.2011 12:30, schrieb Peter Blaha: > Before WIEN2k can run in k-parallel mode, you must be able to do o

[Wien] K-point parallel with MPI

2011-06-09 Thread Peter Blaha
We don't know what: "even though I have my .machines file set up correctly" means ... Check $WIENROOT/parallel_options. You should have zeros for USE_REMOTE 1 or 0 is "active" for k-point parallelization only (not your case) you will use ssh (or not) when using serial k-parallelization. M

[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

2011-06-09 Thread Peter Blaha
.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- -- next part -- A non-text attachment was scrubbed... Name: rint13.f Type: text/x-fortran Size: 2706 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/66fe1b4d/attachment.f>

[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

2011-06-09 Thread Sharat Chandra
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[Wien] K-point parallel with MPI

2011-06-09 Thread moshi uddin
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[Wien] K-point parallel with MPI

2011-06-09 Thread Peter Blaha
What about reading the usersguide first ? Am 09.06.2011 15:17, schrieb moshi uddin: > Dear wien2k users, > Could anyone please help to install k-point patallelization. I have 7 desktop > with i7 processor. Can anyone send me the steps that i need to follow, i am > using CentOS 5.5 for all > the

[Wien] K-point parallel with MPI

2011-06-09 Thread moshi uddin
ls Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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/20110609/942bdfb2/attachment.htm>

[Wien] Boltztrap

2011-06-09 Thread hazem salem
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[Wien] '12main' - QTL-B.GT.15., Ghostbands, check scf files

2011-06-09 Thread Jihoon Park
.. Please give me some advice how to solve this problem. Thank you in advance. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/a7c6ae8c/attachment.htm>

[Wien] '12main' - QTL-B.GT.15., Ghostbands, check scf files

2011-06-09 Thread Peter Blaha
Most likely it is the RLO. Try a calculation without RLOs. Am 09.06.2011 18:53, schrieb Jihoon Park: > Dear users, > As I was calculating LSDA+SO, I got the following message. > ---

[Wien] Two questions regarding volume optimization

2011-06-09 Thread shamik chakrabarti
& Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/f8f67a01/attachment.htm>

[Wien] Installation of Phonon511

2011-06-09 Thread jianguang wang
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