Re: [Wien] Mixer error

Thanks for pointing me in the right direction. It was a typo. Now it is working. 2015-04-14 15:54 GMT+02:00 Daniel Menendez danielma...@gmail.com: Thanks for pointing me in the right direction. It was a typo. Now it is working. 2015-04-13 18:31 GMT+02:00 Laurence Marks l-ma

[Wien] Fwd: C2/m (#SG 12) space group structure

The unit cell positions were generated correctly applying your suggestion. When I execute x symmetry the output message says: gamma not equal 90 alpha(3) .gt. 91.0; reset to 90.1 but the struct file has gamma=169.6. Should I bother about this message? Thank you so much,

[Wien] Mixer error

Hi, The SCF calculation stops at the mixing stage (mixer) after the first iteration. I tried to execute each program step by step lapw0 lapw0.def lapw1 lapw1.def lapw2 lapw2.def lcore lcore.def x dstart -lcore mixer mixer.def and I get: forrtl: severe (174): SIGSEGV, segmentation fault

[Wien] C2/m (#SG 12) space group structure

Hi, I have a problem setting a monoclinic structure. I am following the user's guide instructions, so I've transformed the structure (attached as a CIF file) to B-centered using SETSTRU: Initial Setting: C12/m1 (12) 12 21.205 12.530 3.859 90 93.30 90 13 S 1 8j 0.9308700.881900