[Wien] silicon structure

Hi, I'm a newbie to wien2k. I have done some abinit calculation with silicon. So, I just wanted to start with Silicon again to test it. However, when I put the structure in, it gives me a very different structure. I'm not sure what I am doing wrong. My inputs for StructGen for Silicon is Space

[Wien] k-point parallelization in WIEN2K_09.1

Can youssh node120 ps without supplying a password ? Try x lapw1 -p on the commandline. What exactly is the "error" ? How many k-points do you have ? ( 4 ?) Content of .machine1 and .processes While x lapw1 -p is running, do aps -ef |grep lapw It probably would cost 10 seconds to find

[Wien] k-point parallelization in WIEN2K_09.1

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[Wien] FW: Differences in the hcp and fcc stabilities of zirconium [Updated]

You cannot compare total energies of calculations with and without SO. Ghosh SUDDHASATTWA schrieb: > > > Dear Wien2k users, > > Initially, I did the total energy calculation of hcp Zirconium with c/a > optimization. > > I had updated the command in the optimize.job > > Run_lapw ?cc 0.0001 ?

[Wien] k-point paralleization in WIEN2K_09.1

e solution might be the ?nolocal option in mpirun command, but the result was the same. I will be extremely thankful for any suggestion. Kakhaber Jandieri -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachm

[Wien] w2web login password change

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[Wien] FW: Differences in the hcp and fcc stabilities of zirconium [Updated]

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[Wien] Differences in the hcp and fcc stabilities of zirconium

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[Wien] a parallel error of lapw0 with MBJLDA potential (updated)

Dear prof. Blaha 1. I do not fully understand what you mean that "It is probably completely uncritical for the gap,...". After the temporary fixed in brj.f, can the code deal with correctly the system which have very heavy elements? and their bandgaps are reasonable? 2. We doubt that there are

[Wien] IFORT 11.1 and symmetry (2x missing)

tern.edu > Chair, Commission on Electron Crystallography of IUCR > www.numis.northwestern.edu/ > Electron crystallography is the branch of science that uses electron > scattering and imaging to study the structure of matter. > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- A non-text attachment was scrubbed... Name: matrot_new.f Type: text/x-fortran Size: 6301 bytes Desc: matrot_new.f URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100613/595a2d4a/attachment.f>

[Wien] w2web login password change

Hi there, I just installed wien2k but screwed up the login password when setting up w2web. So, I cannot login to w2web. Is there a way to access this and change it? Thanks. Jedo -- Jedo Kim, Ph.D Candidate Heat Transfer Physics Laboratory 2350 Hayward, 2186 GG

[Wien] IFORT 11.1 and symmetry (2x missing)

Dear Gerhard, Believable, althogh why is unclear -- this sounds to me like an ifort bug. N.B., my reason for including -r8 -pc80 etc after -O3 is just in case they were being turned off... 2010/6/13 Gerhard Fecher : > Dear Laurence > thanks for youre suggestions, > the problem is resolved if usi

[Wien] IFORT 11.1 and symmetry (2x missing)

Dear Laurence it appears in matrot.f if this is compiled with -O2 instead of -O3 the error vanishes.

[Wien] IFORT 11.1 and symmetry (2x missing)

Dear Gerhard, Also, it could matter whether you place these options before or after -O3. Can you send a test case perhaps to my private email? As I said earlier I suspect that ifort 11.X may be doing somethings a bit odd, perhaps switching to fast, less accurate algorithms (for speed). On Sun, J

[Wien] IFORT 11.1 and symmetry (2x missing)

Dear Gerhard, Looks very odd. Does adding -r8 -pc80 -fpconstant have any effect? What about -fltconsistency, -mieee-fp -fp-model strict (or alternatives)? On Sun, Jun 13, 2010 at 3:58 AM, Gerhard Fecher wrote: > Dear Laurence > it appears in matrot.f > if this is compiled with -O2 instead of -O3