[Wien] problem with lapw2

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[Wien] LAPW2 problem

this. Thanking you A. S. Verma -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/4e2fd3cc/attachment.htm

[Wien] LAPW2 problem

It is faster to search this forum for SIGSEGV, segmentation fault then to ask the question two times. without knowledge what you did, no one will be able to help. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes

[Wien] bug for spaghetti for monoclinic CXZ lattices AND spin-orbit

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[Wien] new optimization scheme

Dear WIEN developers, I started using the new optimization scheme that is in mixer (MSR1a). In one calculation I had lines :FSUM : Sum of forces Fx,Fy,Fz 0.0 0.0 0.0 (and it worked well) Another calculation has lines like (1): :FSUM : Sum of forces Fx,Fy,Fz 0.0

[Wien] new optimization scheme

It is hard to say as you don't provide enough information. In the second case you apparently have a structure without a center of symmetry and something very, very bad is going on along the z axis as the sum of forces should be zero with OK RKMAX/RMT etc. On Fri, Jun 3, 2011 at 2:27 AM, Lyudmila

[Wien] Compilation problems on Red Hat 4 with gfortran and gotolib

a) Please note: when you do not use ifort you probably loose half of the speed of the calculations. b) when using -lblas_lapw -llapack_lapw you are using probably another factor of ~5, so in total your calculations on a fancy new machine will run at the speed of a 10 year old processor. In

[Wien] Compilation problems on Red Hat 4 with G95/gfortran and gotolib

The password is stored in $HOME/.w2wb/your_hostname/conf/w2web.users Most likely you can use htpasswd2 -b HOME/.w2wb/your_hostname/conf/w2web.usersusername password to add/change it. Am 02.06.2011 16:41, schrieb Osbaldeston, Ryan: Do you also know how to change the admin/password for

[Wien] new optimization scheme

If you have inversion symmetry, then :FSUM should always be exactly zero, even when you have only partial (or wrong) forces. If you do not inversion, :FSUM should still be zero, but due to non-scf conditions or other problems with basis sets,... it might not be the case. The whole set of

[Wien] Warning in lapw1

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[Wien] Magnetic properties or 5d metals

If it gives a small U for a 5d system, it gives the expected result. The method is reliable if a) most of the considered electrons (5d) are localized within the atomic sphere and b) is only reliable when LDA+U is appicable, that means if atomic physics dominates and states are localized

[Wien] DOS

Dear Users I'm calculating the El Dens. but the error message appears. Commandline: x lapw2 -emin -1.0 -up Program input is: Segmentation fault 0.076u 0.004s 0:00.08 87.5% 0+0k 0+0io 0pf+0w error: command /WIENROOT/lapw2 uplapw2.def failed help

[Wien] Volume optimization and Struct File

lattice parameter given in the .outputeos file? Judy Cherian Graduate Student Florida State University/NHMFL Tallahassee, FL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/768d81f0

[Wien] lapw2

Dear users I'm worried because I can not run the program more wien 2k. The error is always repeating itself. Problem may be the program Help Calculating 3irfe in /home/vandao/meus/3irfe on Fisica-Host-Wien2k with PID 3617 start (Fri Jun 3 17:58:53 BRT 2011) with lapw0 (40/99 to

[Wien] Magnetic material relaxation, RMT, MAE calculations

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