[Wien] d start error

413119008 at nitt.edu 413119008 at nitt.edu
Wed Apr 28 14:53:50 CEST 2021


When i run x dstart iam getting the following error
narayanan at KANNAN:~/Downloads/WIEN2k_19.2$ x dstart
/home/narayanan/WIEN2k_19.2/dstart: Command not found.
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/narayanan/WIEN2k_19.2/dstart dstart.def   failed


Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> Run    x dstart
> and you should see a more informative error message.
>
> Also check  case.outputs   for any errors
>             case.struct    if the sysmmetry operations have been  
> written to this file at the bottom.
>
> Am 4/28/21 um 1:55 PM schrieb 413119008 at nitt.edu:
>>
>> sir
>>
>>
>>   i am using wien2k19.2 in my ubuntu system.when i run the  
>> initialization using w2web i am getting the error below.I tried  
>> some trouble shooting methods still not able to rectify the error
>>
>>
>>
>>     dstart  -p > & .mist (22:32:09)  n stop error n
>> next is dstart
>>         110  k-points generated, ndiv=          10          10          10
>>  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
>> length of reciprocal lattice vectors:   1.164   1.164   1.164   
>> 10.000  10.000  10.000
>>  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>> STOP KGEN ENDS
>> next is kgen
>> inputfiles prepared
>>>   inputfiles prepared (22:32:09)
>> atom 2 has a large sphere and is a heavy element, consider setting  
>> HDLOs and/or larger LVNS
>> atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
>> STOP LSTART ENDS
>>  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0)  
>> to select core state
>>  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>>  SELECT ENERGY to separate core and valence states:
>>               PBESOL [(19) GGA of Perdew etal. 2008]
>>               WC     [(11)  GGA of Wu-Cohen 2006]
>>               LDA    [( 5)]
>>  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
>>  SELECT XCPOT:
>> next is lstart
>> 0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w
>>>   symmetry    (22:32:08)  SPACE GROUP CONTAINS INVERSION
>> next is symmetry
>> Number and name of space group: 166 (R -3 m)
>> NOTE: atom positions and space group operations
>>  Names of point group: 3m1    3m1    C3v
>>  Names of point group: -3m1  -3 2/m 1    D3d
>>  Names of point group: -3m1  -3 2/m 1    D3d
>>>   sgroup      (22:32:08) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
>> next is sgroup
>> 0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
>> SUMS TO 4.24000  LT.  NN-DIST= 4.26319
>> RMT(  3)=1.91000 AND RMT(  2)=2.33000
>>    ATOM  3  O          ATOM  2  Yb
>>
>> SUMS TO 4.24000  LT.  NN-DIST= 4.26319
>> RMT(  2)=2.33000 AND RMT(  3)=1.91000
>>    ATOM  2  Yb         ATOM  3  O
>>
>> SUMS TO 4.26000  LT.  NN-DIST= 4.72410
>> RMT(  1)=2.35000 AND RMT(  3)=1.91000
>>    ATOM  1  Na         ATOM  3  O
>>
>> iix,iiy,iiz           5           5           5    
>> 31.636389999999999        31.636389999999999         
>> 155.79286500000001
>> DSTMAX:   34.586016030000003
>> specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
>> dstmax (about 1.d-5, 20)]
>> STOP NN ENDS
>> next is nn
>> next is setrmt
>>
>>
>> _______________________________________________
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>> SEARCH the MAILING-LIST at:   
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>
> -- 
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
> WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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> SEARCH the MAILING-LIST at:   
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