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 <[email protected]>:
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
$WIENROOT/SRC_dstart/compile.msg?
username@computername:~/Desktop$ ls -l $WIENROOT/dstart
ls: cannot access '/home/username/WIEN2k/dstart': No such file or directory
username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ ./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@computername:~/WIEN2k$ ls -l $WIENROOT/dstart
-rwxrwxr-x 1 username username 163360 Apr 29 00:23
/home/username/WIEN2k/dstart
username@computername:~/WIEN2k$ which dstart
/home/username/WIEN2k/dstart
On 4/28/2021 10:36 PM, [email protected] wrote:
Sir
narayanan@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 <[email protected]>:
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 [email protected]:
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 <[email protected]>:
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 [email protected]:
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: [email protected]
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
_______________________________________________
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[email protected]
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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: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
