[Wien] TiC-example SCF error

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Mar 19 09:46:01 CET 2015


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
>              Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
>         <tel:%2B43-1-58801-165300>
>                FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>         <tel:%2B43-1-58801-165982>
>              Email: blaha at theochem.tuwien.ac.at
>         <mailto:blaha at theochem.tuwien.ac.at>
>              <mailto:blaha at theochem.tuwien.__ac.at
>         <mailto:blaha at theochem.tuwien.ac.at>>    WIEN2k:
>         http://www.wien2k.at
>              WWW: http://www.imc.tuwien.ac.at/____staff/tc_group_e.php
>         <http://www.imc.tuwien.ac.at/__staff/tc_group_e.php>
>              <http://www.imc.tuwien.ac.at/__staff/tc_group_e.php
>         <http://www.imc.tuwien.ac.at/staff/tc_group_e.php>>
>
>         ------------------------------____----------------------------__--__--------------
>              ___________________________________________________
>              Wien mailing list
>              Wien at zeus.theochem.tuwien.ac.____at
>              <mailto:Wien at zeus.theochem.__tuwien.ac.at
>         <mailto:Wien at zeus.theochem.tuwien.ac.at>>
>         http://zeus.theochem.tuwien.____ac.at/mailman/listinfo/wien
>         <http://ac.at/mailman/listinfo/wien>
>              <http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
>         <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>>
>              SEARCH the MAILING-LIST at:
>         http://www.mail-archive.com/____wien@zeus.theochem.tuwien.ac.____at/index.html
>         <http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html>
>
>         <http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html
>         <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>>
>
>
>
>
>         _________________________________________________
>         Wien mailing list
>         Wien at zeus.theochem.tuwien.ac.__at
>         <mailto:Wien at zeus.theochem.tuwien.ac.at>
>         http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
>         <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>         SEARCH the MAILING-LIST at:
>         http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html
>         <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
>
>     --
>
>                                            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>
>     Email: blaha at theochem.tuwien.ac.at
>     <mailto:blaha at theochem.tuwien.ac.at>    WIEN2k: http://www.wien2k.at
>     WWW: http://www.imc.tuwien.ac.at/__staff/tc_group_e.php
>     <http://www.imc.tuwien.ac.at/staff/tc_group_e.php>
>     ------------------------------__------------------------------__--------------
>     _________________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.__at
>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
>     http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
>     <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>     SEARCH the MAILING-LIST at:
>     http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html
>     <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------


More information about the Wien mailing list