[Wien] Error in init_lapw

Dear all, I am facing a warning message while setting nn-bondlength as follows nn (12:18:17) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN

[Wien] Runtime error in WIENNCM

Dear friends, I have successfully compiled the WIENNCM package. But when I run an exmple (UO2) , I got the following message in cycle 1ETEST: 0 CTEST: 0 LAPW0 END *** glibc detected *** /home/bramha/Documents/WIEN_NCM/WIENNCM/lapw1c: free(): invalid next size (fast): 0x

Re: [Wien] Error in init_lapw

I am afraid nobody can answer you as there are no information and the message is unclear: 22.09.2015 10:12, Paresh Chandra Rout wrote: I am facing a warning message while setting nn-bondlength as follows nn(12:18:17) specify nn-bondlength factor: ... 2 WARNING: Mult not equal. PLEASE CHECK out

Re: [Wien] Error in init_lapw

Dear Paresh, your initial .struct is almost certainely wrong. The WARNINGs from nn indicate that you put two different atoms at the same locations, probably by entering them into equivalent crystalografic positions. Take nn's WARNINGs seriously: your calculations will almost certainely crash

Re: [Wien] partial DOS

​Thanks Can i calculate arbitrary PDOS arising from two distinct atoms, manually just by adding the respective column (and considering multiplicity?)? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listi

[Wien] time difference among nodes

Trying to decrease the size of a previous message !!! -- Dear Prof. Blaha and Marks, Please, find belo

[Wien] Query for optimization

Dear Prof Marks and Blaha I tried to optimize lattice parameter and atomic positions simultaneously using optimization notes of Prof Marks. With the help of Prof. Gavin I got respective directories (according to optimization steps) in master directory. I took two case one is for range -4, -2, 0,

Re: [Wien] time difference among nodes

Of course, at the "same time" ONLY lapw0_mpi OR lapw1_mpi should be running. However, I assume you did these "tops" sequentially one after the other ??? and of course, in an scf-cycle, after a few minutes running lapw0, lapw1 will start Do these tests in several windows in parallel. Th