[Wien] TiC-example SCF error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Mar 20 07:12:22 CET 2015
How did you get wien2k_13.1 ??? From whom ???
Wien2k is NOT a free software, but you need a license to use it, otherwise
this is illegal.
If you have a license, then you should have a download account and can download it.
And it is even nicer that an illegal user contacts the mailing list and
wants me to help him ...
I may have to think that one can register to the mailing list only when you
prove that you have a license ...
Am 20.03.2015 um 02:43 schrieb Khandmaa TS:
> How can I upgrade Wien2k 14.2 version?
>
> On Thu, Mar 19, 2015 at 4:46 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> Most likely this has to do with your version of wien2k AND the compiler/lapack you are using. The blocksize is not taken properly into account in the diagonalization
> routines.
>
> As I said before: upgrade your wien2k to version 14.2
> (or dig into the old mailing list archive, where this problem was described).
>
> On 03/19/2015 09:38 AM, Khandmaa TS wrote:
>
> Please find my error.
>
> On Thu, Mar 19, 2015 at 4:34 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at> <mailto:pblaha at theochem.__tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>> wrote:
>
> We need some more info.
>
> Send me the case.scf1 file.
>
> On 03/19/2015 09:32 AM, Khandmaa TS wrote:
>
> What should I do now?
>
> On Thu, Mar 19, 2015 at 4:25 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.__tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
> <mailto:pblaha at theochem. <mailto:pblaha at theochem.>__tuwi__en.ac.at <http://tuwien.ac.at>
>
> <mailto:pblaha at theochem.__tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>>> wrote:
>
> This looks ok now.
>
> On 03/19/2015 09:22 AM, Khandmaa TS wrote:
>
> TiC
> F LATTICE,NONEQUIV.ATOMS: 2
> MODE OF CALC=RELA unit=ang
> 8.178738 8.178738 8.178738 90.000000 90.000000
> 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z:
> 22.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 2
> C NPT= 781 R0=0.00010000 RMT= 1.7700
> Z: 6.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 48 NUMBER OF SYMMETRY OPERATIONS
>
> ...
>
>
> --
>
> P.Blaha
>
> ------------------------------______--------------------------__--__--__--------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> Vienna
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> P.Blaha
> ------------------------------____----------------------------__--__--------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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> --
>
> P.Blaha
> ------------------------------__------------------------------__--------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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