narayanan@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 $WIENROOT/SRC_dstart
less compile.msg and check for error messages and fix the problems.
Also i checked the output files.Both the files you mentioned exists and
contain the symmetry operations.
Quoting Peter Blaha <pbl...@theochem.tuwien.ac.at>:
do an
ls -als /home/narayanan/WIEN2k_19.2/dstart
Does it exist ?
Most likely the compilation did not work out.
Am 28.04.2021 um 14:53 schrieb 413119...@nitt.edu:
When i run x dstart iam getting the following error
narayanan@KANNAN:~/Downloads/WIEN2k_19.2$ 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 <pbl...@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 413119...@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.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
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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 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
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