[Wien] d start error
413119008 at nitt.edu
413119008 at nitt.edu
Thu Apr 29 06:36:23 CEST 2021
Sir
narayanan at KANNAN:~$ ls -als /home/narayanan/WIEN2k_19.2/dstart
ls: cannot access '/home/narayanan/WIEN2k_19.2/dstart': No such file
or directory
Also i checked the output files.Both the files you mentioned exists
and contain the symmetry operations.
Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> 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
>>>>
>>>>
>>>> _______________________________________________
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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
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>>> 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
> -------------------------------------------------------------------------
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