[Wien] Need help

2014-04-29 Thread Ahmed Subhi
Dear Developers and users, I am a new user of wien2k, I got a problem, I am running SCF calculation for 7 days, but only four cycles was achieved. Where my compound have 34 atoms. My question is this normal? Any response is appreciated. With regards     Ahmed Subhi Jbara    Physics Department

Re: [Wien] Need help

2014-04-29 Thread tran
Hi, Maybe. 34 atoms with WIEN2k is not a cheap calculation. To eventually speed up the calculation, you have to consider two things: 1) Are you not using parameters (e.g., size of basis set, k-mesh, etc.) which are set to values that are more than what you really need? I'm thinking about the

[Wien] (no subject)

2014-04-29 Thread aboukra
Dear users, I tried to compile WIEN2k_13.1 on ssuse13.1,but the following errors appears: compilation aborted for W2kinit_tmp_.F (code 1) make[1]: *** [W2kinit.o] Error 1 make[1]: Leaving directory `/root/wien2k/SRC_lapw1' make: *** [complex] Error 2 error #5102: Cannot open include file

[Wien] Fwd: mBJ run stops w/o error message in lapw0

2014-04-29 Thread Kamil Klier
This message was sent using IMP, the Internet Messaging Program. ---BeginMessage--- Dear Colleagues, I am seeking your advice for solving the following problem exemplified on a model of a Cu-ZnO slab (40 ZnO with one Cu(0)

Re: [Wien] mBJ run stops w/o error message in lapw0

2014-04-29 Thread tran
Hello, In case you don't know, the mBJ potential can not be applied as such to systems with infinite vacuum (e.g., isolated molecule, surfaces), because the average of |grad(rho)|/rho (and therefore the parameter c in mBJ) is infinite in this case. You have to fix the parameter c (to the value

Re: [Wien] (no subject)

2014-04-29 Thread Gavin Abo
Does the file have read access? [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07711.html] Have you tried adding -I/opt/intel/composer_xe_2013.5.192/mkl/include after $(FOPT) in the Linker Flags? [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02846.html]