The case.struct that is pasted hereafter leads to a 'negative position
in rstruc. Please report.' error. There is indeed a slightly negative
value (-7e-7) generated by atom Si7 in case.outputs.
'x patchsymm' leads to very small numbers (1e-15 to 1e-16), which -- if
I interpret that output
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: ***
I want to download WIEN2k_11 in ubuntu 10.04 getting these Compile
time errors
Do first what is suggested at the bottom of your message :
Check file compile.msg in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.
That will give you
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
cd /home/nrl/WIEN/TiC;runsp_lapw -p -i 40 -cc 0.001 -NI
lapw0: Command not found.
(...)
WARNING: no executable found in SRC_lapw0. Check compile.msg in this
directory
Look, for instance, in SRC_lapw0/compile.msg and inspect the error message.
Very likely your linking to blas/lapack
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 Prof. Blaha, Albertini and Wien2k community,
I am facing the same problem described by Prof. Albertine (in a
IBM/AIX/XLF system, LSDA calculations go without error, but PBE ones fail).
I am obviously very interested in solving this. If you have any news,
please comment. If you need
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
how can i put gotoBlas in /opt
On Wed, Apr 3, 2013 at 7:14 PM, pieper pie...@ifp.tuwien.ac.at wrote:
Dear vjain,
do what siteconfig tells you to do:
searching
I could not find the goto-library in /opt
Please check whether gotolibrary is installed at all and where
(You can
how can i put gotoBlas in /opt
hmm... 8 mails in 133 minutes, that's an indication you are using this
mailing list not in the right way.
You should realize by now that you should go to your local linux expert,
and ask him/her how you should get blas/lapack on your computer. That is
not a
Dear Wien2k users,
The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line
CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM)
The IFFT3_g goes into the call as a non-zero integer, but since it is
declared as
integer(C_INTPTR_T) :: ifft3_g in fft_modules.F, I believe AIX does
something
Dear Dr. Marks and other experienced users,
I have two questions about new mixing method of MSR1a:
1) If I run the command run_lapw –cc 0.001 –ec 0.001 –fc 1.0 together with
PORT 2.00 0.35 in case.inM, the code will terminate when the forces are less
then 1.0 mRy/au or less than 2.0 mRy/au?
Dear All,
Please, help guide me on how to use Opendx to plot Fermi
surface in Wien2k. I realized it is a powerful tool for this but have
many difficulties in using it. First, how do I convert the Wien2k Fermi
surface output to the form readable by Opendx?
If anyone already have a script and is
On Wed, Apr 3, 2013 at 9:37 AM, wxf...@bit.edu.cn wxf...@bit.edu.cn wrote:
Dear Dr. Marks and other experienced users,
I have two questions about new mixing method of MSR1a:
1) If I run the command run_lapw –cc 0.001 –ec 0.001 –fc 1.0 together with
PORT 2.00 0.35 in case.inM, the code will
Dear Prof. Albertine,
Thank you very much for the solution !!
All the best,
Luis
2013/4/3 Oliver Albertini o...@georgetown.edu
Dear Wien2k users,
The problem on AIX was that in the file SRC_lapw0/xcpot3.F there is a line
CALL PWXAD4(IFFT1,IFFT2,IFFT3_g,TVEC,AM)
Dear Prof. Blaha and other wien2k users,
I am trying to understand the output from my x irrep operation and x
irrepso.
What I am trying to do is look for changes in how the symmetry properties
of the bands changes as a function of spin-orbit coupling.
The user guide states This program determines
FYI, probably you have to slightly adjust the atomic position of Si8
(not 7).
You might know a better correction for the position, but it seems to
pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333
(last 4 changed to 3).
On 4/3/2013 4:46 AM, Stefaan Cottenier wrote:
FYI, probably you have to slightly adjust the atomic position of Si8
(not 7).
You might know a better correction for the position, but it seems to
pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333
(last 4 changed to 3).
If that works, it's probably just by chance. Si8 is
For the moment, adjusting the threshold should be fine.
There seems nothing wrong in the input (struct file) and the original
positions are valid positions.
I'll look into some more details in the code.
Am 03.04.2013 22:01, schrieb Stefaan Cottenier:
FYI, probably you have to slightly
22 matches
Mail list logo
