-- Forwarded message --
From: vishal jain <vjain...@gmail.com>
Date: Mon, Mar 21, 2016 at 11:32 AM
Subject: Regarding L2main - QTL-B Error
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Dear All
During the elastic calculation i found L2main -
-- Forwarded message --
From: vishal jain <vjain...@gmail.com>
Date: Mon, Mar 21, 2016 at 11:32 AM
Subject: Regarding L2main - QTL-B Error
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Dear All
During the elastic calculation i found L2main -
.
Thanks and Regards'
Vishal Jain
Research Scholar
MLSU University Udaipur(Raj.)
tetra.in2
Description: Binary data
tetra.scf
Description: Binary data
tetra.in1
Description: Binary data
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, 2015 at 10:08 AM, Gavin Abo gs...@crimson.ua.edu wrote:
It looks like natorb in the inorb file should be 6, but it is 2.
On 6/16/2015 10:24 PM, vishal jain wrote:
Dear All,
i found error during GGA+U Calculation for 2D structure of
Co2CrAl/GaAs.Struct, orb and indmc files attached here
Dear All,
i found error during GGA+U Calculation for 2D structure of
Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed
procedure for GGA +U calculation for 2D structure? is same as bulk.
stop error
lapw1c 00403F79 Unknown Unknown
:
Dear Vishal Jain,
I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
All the best,
Luis
2014-01-26 vishal jain vjain...@gmail.com mailto:vjain...@gmail.com
Dear All
We are getting following
I'm not understand this is problem with structure or not? actually there
was a vacuum of 30 Ang and Thickness of Fe, Co, Al layers was ~31 Angstrom
fixed, thickness according to unit cell of Fe, Co and Al. and Fe, Co and Al
structure was prepared by w2web
The thin film structure was prepared by
Dear All
We are getting following error after 15 scf cycle.
'LAPW2' semicore band ranges too large, ghostband?
Structure file attached with mail and initialization done with these
parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)
Thanks and Regards
Vishal Jain
Research Scholar
Dear All,
I generated trilayer slabs (Fe/Ti/Co) using structeditor and SCF was done. I
want to know how calculate magnetocrystalline anisotropy energy(MCA) using
WIEN2k.
Thanks and Regards
Vishal Jain
Research Scholar
Department of Physics
MLSU, Udaipur
Dear All,
I generated trilayer slabs (Fe/Ti/Co) using structeditor and SCF was done. I
want to know how calculate magnetocrystalline anisotropy energy(MCA) using
WIEN2k.
Thanks and Regards
Vishal Jain
Research Scholar
Department of Physics
MLSU, Udaipur
];
s2=makesurface (s1,n,0,30,26);
savestruct (s2, Fe1.struct)
Thanks Regards
Vishal Jain
dstart.error
Description: Binary data
Fe1.struct
Description: Binary data
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Dear Sir,
As per your suggestion i use make conventional(s) but showing same error
I attached here both error file and structure file
Thanks Regards
Vishal Jain
On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote:
Instead of makeprimitive, use makeconventional
Thank you Sir,
On Tue, Jun 4, 2013 at 2:40 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote:
04.06.2013 10:25, vishal jain wrote:
I make a surface Fe(100) using Structgen, During the initilization its
shows following error
DSTART - Error
'DSTART' - can't open unit: 15
'DSTART
Dear all,
I successfully made desire surface using STRUCTEDITOR. It is possible to
add different slabs one by one using matrix command?.
I want to make multilayer structure Fe/Co/Al on Si(100) by using
STRUCTEDITOR.
Thanks regards
Vishal Jain
command in Octave but its all
structure merge with Si(100) surface. It is possible to add layers one by
one with desire thickness? and How i can?
Thanks and regards
Vishal Jain
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Dear all,
I want to prepare a structure Co2FeAl thin film using structeditor program
i also install octave for structeditor
but I cant run using w2web commandline
Is it possible to do so. If yes, how?
During the siteconfigration it shows leaving directory
No Makefile.orig in SRC_lib,
outputnn-file
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
NN created a new super.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:00.01 100.0% 0+0k 0+120io 0pf+0w
Vishal Jain
MLSU Udaipur
Dear Sir
I founded these error after Compiling All
My system ubuntu 10.04 Lib =GotoBLAS2 Compiler gfortran
Directory where i install nrl/home/GotoBLAS2
Following errors
Compile time errors (if any) were:
SRC_lapw0/compile.msg:modules.F:19: Error: Can't open included file 'mpif.h'
*Dear Sir*
*I founded error during SCF run
*
*Commandline: runsp_lapw -i 40 -NI*
has been sent to system for execution
--
cd /home/nrl/lapw/TiC;runsp_lapw -i 40 -NI
hup: Command not found.
/home/nrl/WIEN2k/lapw0: error while loading shared libraries:
libmkl_intel.so:
intel64
then logout/login again and check:
which ifort
echo $MKLROOT
Am 05.04.2013 06:47, schrieb vishal jain:
I do as you mention but observed same error
SRC_sumhfpara/compile.msg:**make: *** [complex] Error 2
SRC_sumpara/compile.msg:make: *** [errclr.o] Error 127
SRC_supercell
Dear Sir
I want to know how can define MKLROOT and Which one system i have to choose
(i choose ILinux (Intel ifort 12.0 compiler + mkl ) )
I install MKL Librery anf ifort compiler (l_mkl_11.0.2.146 and
l_fcompxe_2013.3.163)
Getting the following error
**
*
Dear Sir
I found error on compiling (R=Compile and Recompile)
.
.
.
.
.
SRC_structeditor/SRC_ncmsymmetry/compile.msg:make: *** [module.o] Error 127
SRC_structeditor/SRC_readwrite/compile.msg:make: *** [module.o] Error 127
SRC_structeditor/SRC_struct2mol/compile.msg:make: *** [reallocate.o] Error
the Linker and R_LIB lines to:
Linker Flags:$(FOPT) -L/opt/intel/composerxe/mkl/lib/ia32 -pthread
R_LIB (LAPACK+BLAS):-lmkl_lapack95 -lmkl_intel -lmkl_intel_thread
-lmkl_core -openmp -lpthread
On 4/4/2013 9:52 PM, vishal jain wrote:
Dear Sir
I found error on compiling (R=Compile and Recompile
Dear Sir
I want to download WIEN2k_11 in ubuntu 10.04 getting these Compile time
errors
Compile time errors (if any) were:
SRC_aim/compile.msg:make[1]: *** [aim] Error 1
SRC_aim/compile.msg:make: *** [real] Error 2
SRC_aim/compile.msg:make[1]: *** [aimc] Error 1
SRC_aim/compile.msg:make: ***
Dear Sir
- I am running wien version WIEN2k_11 on a machine of type INTEL Dual Core
with
operating system Ubuntu, fortran compiler gfortran and math libraries
GotoBLAS2.
- The purpose of my calculations is to get quantity band structure,
- I am running TiC example after init_lapw calculation i
In my compiler.msg file
rm -f *.o
clean
gfortran -ffree-form -O2 -c fminenefitcoa.f
gfortran -ffree-form -O2 -c minfitcoa.f
gfortran -ffree-form -O2 -c setup2D.f
gfortran -o ../fminenefitcoa fminenefitcoa.o -ffree-form -O2 -L../SRC_lib
-lpthread -static
gfortran -o ../minfitcoa minfitcoa.o
nrl@nrl-desktop:~$ siteconfig_lapw
*
*W I E N*
* site configuration *
*
Last
Dear Sir
Please inform me how to specify the compiler
i used like
nrl@nrl-desktop:~$ siteconfig_lapw
*
*W I E N*
* site configuration *
Dear sir
i'm faceing problem in run_lapw
my SRC_lapw compiler.msg file is
rm -f *.o *_tmp_.* *.P .sequential .parallel *.mod
if [ -f .parallel ]; then \
rm -f .parallel modules.o reallocate.o energy.o fftw_para.o getff1.o
getfft.o gtfnam.o lapw0.o rean0.o rean3.o rean4.o setff1.o
Dear Sir
Error in run_lapw
I shows how i am getting error
nrl@nrl-desktop:~$ cd WIEN
nrl@nrl-desktop:~/WIEN$ cd Vishal
nrl@nrl-desktop:~/WIEN/Vishal$ init_lapw
continue with lstart or restart with setrmt (c/r)
r
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT
a link there, set linker options ...).
If you dont have a BLAS lib, get one.
On Wed, 3 Apr 2013 18:20:19 +0530, vishal jain vjain...@gmail.com wrote:
Dear Sir
Please inform me how to specify the compiler
i used like
nrl@nrl-desktop:~$ siteconfig_lapw
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