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
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,
Trying to decrease the size of a previous message !!!
--
Dear Prof. Blaha and Marks,
Please, find belo
​Thanks
Can i calculate arbitrary PDOS arising from two distinct atoms, manually just
by adding the respective column (and considering multiplicity?)?
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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
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
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
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
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