[Wien] d start error
413119008 at nitt.edu
413119008 at nitt.edu
Fri Apr 30 14:10:35 CEST 2021
sir
This is the site confige page as show below
Recommended options for system linuxgfortran are:
OpenMP switch: -fopenmp
Compiler options: -ffree-form -O2 -ftree-vectorize
-march=native -ffree-line-length-none -ffpe-summary=none
Linker Flags: $(FOPT) -L../SRC_lib
Preprocessor flags: '-DParallel'
R_LIB (LAPACK+BLAS): /usr/lib64/libopenblas_pthreads.so.0 -lpthread
Current settings:
M OpenMP switch: -fopenmp
O Compiler options: -ffree-form -O2 -ftree-vectorize
-march=native -ffree-line-length-none -ffpe-summary=none
L Linker Flags: $(FOPT) -L../SRC_lib
P Preprocessor flags '-DParallel'
R R_LIBS (LAPACK+BLAS): /opt/OpenBLAS/lib/libopenblas.so
F FFTW options:
FFTW-LIBS:
X LIBX options:
LIBXC-LIBS:
PO Parallel options
S Save and Quit
Q Quit and abandon changes
To change an item select option
When i checked with the compile.msg the error is shown in th R_libs
directory.Can u please help me how can i correct the path
Quoting Gavin Abo <gsabo at crimson.ua.edu>:
> 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
>>> -------------------------------------------------------------------------
>>
>>
>> _______________________________________________
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