[Wien] d start error
Gavin Abo
gsabo at crimson.ua.edu
Thu Apr 29 08:37:22 CEST 2021
Under "Compile time errors (if any) were" 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
$WIENROOT/SRC_dstart/compile.msg?
username at computername:~/Desktop$ ls -l $WIENROOT/dstart
ls: cannot access '/home/username/WIEN2k/dstart': No such file or directory
username at computername:~$ cd $WIENROOT
username at computername:~/WIEN2k$ ./siteconfig
*********************************************************
* W I E N *
* site configuration *
*********************************************************
Last configuration: Thu 29 Apr 2021 12:16:59 AM MDT
Wien Version: WIEN2k_21.1 (Release 14/4/2021)
System: linuxgfortran
S Specify a System
C Specify Compiler
O Compiling Options (Compiler/Linker, Libraries)
P Configure Parallel Execution
D Dimension Parameters
R Compile/Recompile
U Update a package
L Perl Path (if not in /usr/bin/perl)
T Temp Path
Q Quit
Selection: R
***********************************************************************
* Compile/Recompile programs *
***********************************************************************
A Compile all programs
S Select program
Q Quit
Selection: S
Which program to recompile? dstart
...
Compile time errors (if any) were:
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
Press RETURN to continue
...
Selection: Q
site_config_lapw done.
username at computername:~/WIEN2k$ ls -l $WIENROOT/dstart
-rwxrwxr-x 1 username username 163360 Apr 29 00:23
/home/username/WIEN2k/dstart
username at computername:~/WIEN2k$ which dstart
/home/username/WIEN2k/dstart
On 4/28/2021 10:36 PM, 413119008 at nitt.edu wrote:
> 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
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> 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 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
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> 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
>> -------------------------------------------------------------------------
>>
>
>
> _______________________________________________
> Wien mailing list
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