[Wien] number of k-points problem when plotting band structure

2011-11-04 Thread 王静
Hi, Sir, When plotting the band structure, I met the tips as follows: number of k-points read in case.vector= 101 here 1 Ci here 21 Ci here 41 Ci here 61 Ci here 81 Ci SPAGH END 0.436u 0.127s 0:00.60 91.6% 0+0k 0+0io 0pf+0w It

[Wien] change in default scf cycles

2011-11-04 Thread Ghosh SUDDHASATTWA
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[Wien] number of k-points problem when plotting band structure

2011-11-04 Thread Peter Blaha
Most likely you have a case.irrep(up/dn) file, which does not fit to the current output1/up/dn. Either run x irrep -band -up/dn; or rm case.irrep* Am 04.11.2011 06:58, schrieb ??: Hi, Sir, When plotting the band structure, I met the tips as follows: number of k-points read in

[Wien] wien2k can handle LDA+U + Zeeman?

2011-11-04 Thread César de la Fuente
Dear Prof. Blaha, Thanks for your support. Let me ask you a question about main.f in SRC_orb. I guess how to hack runsp script following your instructions, but this main.f program chunks that possibility because it checks at the beginning the nmod parameter previously saved in the output file

[Wien] Rutile structure and antiferromagnetic calculation

2011-11-04 Thread Pablo de la Mora
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