[Pw_forum] relaxation of the 60 C atom supercell

2011-09-12 Thread mohnish pandey
Dear Ellie, For phonon calculation you definitely need to converge forces and energy to much accuracy. First check the convergence for these two for relax calculation then do phonon calculation. On Mon, Sep 12, 2011 at 2:50 AM, Elie Moujaes wrote: > Dear all, > I am still "fighting" with the 60

[Pw_forum] Doubt in spin-orbit coupling results

2011-09-12 Thread Padmaja Patnaik
Research Scholar Dept of Physics IIT Bombay Mumbai, India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110912/1fcd1d25/attachment.htm

[Pw_forum] PHONON ON GRID

2011-09-12 Thread mayank gupta
Dear Users I am try to calculate phonon on GRID. I have run example which is given in example directory. But during the execution of run_example it stopped with error message " /run_example: 200: Syntax error: Bad fd number". Mayank ?BARC MUMBAI, INDIA

[Pw_forum] Parameters for a model Hamiltonian

2011-09-12 Thread Izaak Williamson
. -- Izaak Williamson Research Assistant Physics Department Boise State University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110912/ac982457/attachment-0001.htm -- next part -- A non

[Pw_forum] PHONON ON GRID

2011-09-12 Thread Lorenzo Paulatto
In data 12 settembre 2011 alle ore 16:17:24, mayank gupta ha scritto: > I am try to calculate phonon on GRID. I have run example which is > given in example directory. But during the execution of run_example it > stopped with error message " /run_example: 200: Syntax error: Bad fd > number". De

[Pw_forum] charge density calculation with plotrho.x

2011-09-12 Thread Tram Bui
mation on how to fix this problem? Regards, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110912/c9fc675f/attachment.htm

[Pw_forum] charge density calculation with plotrho.x

2011-09-12 Thread Lorenzo Paulatto
In data 12 settembre 2011 alle ore 23:02:31, Tram Bui ha scritto: > forrtl: severe (64): input conversion error, unit 5, file stdin > ... > Would you give me information on how to fix this problem? > Dear Tram, there must be an error somewhere in your input, it is difficult to say what it cou