[Wien] d start error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Apr 29 08:20:27 CEST 2021
> 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
Do you understand what it tells you here ???
The program dstart is not there.
Who installed WIEN2k ??? Did you read the messages in siteconfig after
compilation ???
cd $WIENROOT/SRC_dstart
less compile.msg and check for error messages and fix the problems.
> Also i checked the output files.Both the files you mentioned exists and
> contain the symmetry operations.
> Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
>> do an
>> ls -als /home/narayanan/WIEN2k_19.2/dstart
>>
>> Does it exist ?
>> Most likely the compilation did not work out.
>>
>> Am 28.04.2021 um 14:53 schrieb 413119008 at nitt.edu:
>>> When i run x dstart iam getting the following error
>>> narayanan at KANNAN:~/Downloads/WIEN2k_19.2$ 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
>>>> Wien at zeus.theochem.tuwien.ac.at
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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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--
--------------------------------------------------------------------------
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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