[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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>
> --
> 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
> _______________________________________________
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