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<p>Under "<font color="#0000ff">Compile time errors (if any) were</font>"
during Compile/Recompile of dstart with siteconfig, is it blank
showing a successful build or does it show an error with dstart
and have you checked the $WIENROOT/SRC_dstart/compile.msg?<br>
</p>
<p>username@computername:~/Desktop$ ls -l $WIENROOT/dstart<br>
ls: cannot access '/home/username/WIEN2k/dstart': No such file or
directory<br>
username@computername:~$ cd $WIENROOT<br>
username@computername:~/WIEN2k$ ./siteconfig<br>
*********************************************************<br>
* W I E N *<br>
* site configuration *<br>
*********************************************************<br>
<br>
Last configuration: Thu 29 Apr 2021 12:16:59 AM MDT<br>
Wien Version: WIEN2k_21.1 (Release 14/4/2021)<br>
System: linuxgfortran<br>
<br>
<br>
S Specify a System<br>
C Specify Compiler<br>
O Compiling Options (Compiler/Linker, Libraries)<br>
P Configure Parallel Execution<br>
D Dimension Parameters<br>
R Compile/Recompile<br>
U Update a package<br>
L Perl Path (if not in /usr/bin/perl)<br>
T Temp Path<br>
<br>
Q Quit<br>
<br>
Selection: R<br>
<br>
***********************************************************************<br>
* Compile/Recompile
programs *<br>
***********************************************************************<br>
<br>
A Compile all programs<br>
S Select program<br>
<br>
Q Quit<br>
<br>
Selection: S<br>
Which program to recompile? dstart<br>
<br>
...<br>
<br>
<font color="#0000ff">Compile time errors (if any) were:</font><br>
<br>
<br>
Check file compile.msg in the corresponding SRC_* directory
for the <br>
compilation log and more info on any compilation problem.<br>
<br>
Press RETURN to continue<br>
<br>
...<br>
Selection: Q<br>
<br>
<br>
site_config_lapw done.<br>
username@computername:~/WIEN2k$ ls -l $WIENROOT/dstart<br>
-rwxrwxr-x 1 username username 163360 Apr 29 00:23
/home/username/WIEN2k/dstart<br>
username@computername:~/WIEN2k$ which dstart<br>
/home/username/WIEN2k/dstart<br>
</p>
<div class="moz-cite-prefix">On 4/28/2021 10:36 PM,
<a class="moz-txt-link-abbreviated" href="mailto:413119008@nitt.edu">413119008@nitt.edu</a> wrote:<br>
</div>
<blockquote type="cite"
cite="mid:20210429100623.Horde.HEDFYVj1Dsiw-goPdmcQvw1@webmail.nitt.edu">Sir
<br>
<br>
narayanan@KANNAN:~$ ls -als
/home/narayanan/WIEN2k_19.2/dstart
<br>
ls: cannot access '/home/narayanan/WIEN2k_19.2/dstart': No such
file or directory
<br>
Also i checked the output files.Both the files you mentioned
exists and contain the symmetry operations.
<br>
Quoting Peter Blaha <a class="moz-txt-link-rfc2396E" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a>:
<br>
<br>
<blockquote type="cite">do an
<br>
ls -als /home/narayanan/WIEN2k_19.2/dstart
<br>
<br>
Does it exist ?
<br>
Most likely the compilation did not work out.
<br>
<br>
Am 28.04.2021 um 14:53 schrieb <a class="moz-txt-link-abbreviated" href="mailto:413119008@nitt.edu">413119008@nitt.edu</a>:
<br>
<blockquote type="cite">When i run x dstart iam getting the
following error
<br>
<a class="moz-txt-link-abbreviated" href="mailto:narayanan@KANNAN:~/Downloads/WIEN2k_19.2$">narayanan@KANNAN:~/Downloads/WIEN2k_19.2$</a> x dstart
<br>
/home/narayanan/WIEN2k_19.2/dstart: Command not found.
<br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
<br>
error: command /home/narayanan/WIEN2k_19.2/dstart
dstart.def failed
<br>
<br>
<br>
Quoting Peter Blaha <a class="moz-txt-link-rfc2396E" href="mailto:pblaha@theochem.tuwien.ac.at"><pblaha@theochem.tuwien.ac.at></a>:
<br>
<br>
<blockquote type="cite">Run x dstart
<br>
and you should see a more informative error message.
<br>
<br>
Also check case.outputs for any errors
<br>
case.struct if the sysmmetry operations have
been written to this file at the bottom.
<br>
<br>
Am 4/28/21 um 1:55 PM schrieb <a class="moz-txt-link-abbreviated" href="mailto:413119008@nitt.edu">413119008@nitt.edu</a>:
<br>
<blockquote type="cite">
<br>
sir
<br>
<br>
<br>
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
<br>
<br>
<br>
<br>
dstart -p > & .mist (22:32:09) n stop error n
<br>
next is dstart
<br>
110 k-points generated,ndiv= 10
10 10
<br>
Shift of k-mesh allowed. Do you want to shift: (0=no,
1=shift)
<br>
length of reciprocal lattice vectors: 1.164 1.164
1.164 10.000 10.000 10.000
<br>
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3
divisionsof G)
<br>
STOP KGEN ENDS
<br>
next is kgen
<br>
inputfiles prepared
<br>
<blockquote type="cite"> inputfiles prepared (22:32:09)
<br>
</blockquote>
atom 2 has a large sphere and is a heavy element, consider
setting HDLOs and/or larger LVNS
<br>
atom 1 has a large sphere , consider setting HDLOs and/or
larger LVNS
<br>
STOP LSTART ENDS
<br>
ALTERNATIVELY: specify charge localization (between 0.97
and 1.0)to select core state
<br>
recommended: -6.0 Ry (check how much core charge leaks
out of MT-sphere)
<br>
SELECT ENERGY to separate core and valence states:
<br>
PBESOL [(19) GGA of Perdew etal. 2008]
<br>
WC [(11) GGA of Wu-Cohen 2006]
<br>
LDA [( 5)]
<br>
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof
96]
<br>
SELECT XCPOT:
<br>
next is lstart
<br>
0.0u 0.0s 0:00.00 0.0% 0+0k 8+40io 0pf+0w
<br>
<blockquote type="cite"> symmetry (22:32:08) SPACE
GROUP CONTAINSINVERSION
<br>
</blockquote>
next is symmetry
<br>
Number and name of space group: 166 (R -3 m)
<br>
NOTE: atom positions and space group operations
<br>
Names of point group: 3m1 3m1 C3v
<br>
Names of point group: -3m1 -3 2/m 1 D3d
<br>
Names of point group: -3m1 -3 2/m 1 D3d
<br>
<blockquote type="cite"> sgroup (22:32:08) 0.0u 0.0s
0:00.00 0.0% 0+0k 0+8io 0pf+0w
<br>
</blockquote>
next is sgroup
<br>
0.0u 0.0s 0:00.03 100.0% 0+0k 1656+88io 6pf+0w
<br>
SUMS TO 4.24000 LT. NN-DIST= 4.26319
<br>
RMT( 3)=1.91000 AND RMT( 2)=2.33000
<br>
ATOM 3 O ATOM 2 Yb
<br>
<br>
SUMS TO 4.24000 LT. NN-DIST= 4.26319
<br>
RMT( 2)=2.33000 AND RMT( 3)=1.91000
<br>
ATOM 2 Yb ATOM 3 O
<br>
<br>
SUMS TO 4.26000 LT. NN-DIST= 4.72410
<br>
RMT( 1)=2.35000 AND RMT( 3)=1.91000
<br>
ATOM 1 Na ATOM 3 O
<br>
<br>
iix,iiy,iiz 5 5 5
31.636389999999999 31.636389999999999
155.79286500000001
<br>
DSTMAX: 34.586016030000003
<br>
specify nn-bondlength factor: (usually=2) [and optionally
dlimit, dstmax (about 1.d-5, 20)]
<br>
STOP NN ENDS
<br>
next is nn
<br>
next is setrmt
<br>
<br>
<br>
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<br>
</blockquote>
<br>
-- <br>
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna
<br>
Phone: +43-1-58801-165300 Email:
<a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
<br>
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</blockquote>
<br>
<br>
</blockquote>
<br>
-- <br>
--------------------------------------------------------------------------
<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna
<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WIEN2k:
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</blockquote>
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