[Wien] TiC-example SCF error
Khandmaa TS
khandmaa89 at gmail.com
Fri Mar 20 02:43:47 CET 2015
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>
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>>
>> 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>>> 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
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