[Wien] d start error

[Peter Blaha]

do an
ls -als /home/narayanan/WIEN2k_19.2/dstart

Does it exist ?
Most likely the compilation did not work out.

Am 28.04.2021 um 14:53 schrieb 413119008 at nitt.edu:
> 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 divisionsof 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 CONTAINSINVERSION
>>> 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
>>>
>>>
>>> _______________________________________________
>>> 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
>>
>> -- 
>> 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
>> 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
> 
> 

-- 
--------------------------------------------------------------------------
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
-------------------------------------------------------------------------