Running wien2k_08.3. The user guide, dated April 24, 2008, says that hex2rhomb
can be found under Run Programs, then Other Goodies from w2web on page 40.
Was this removed with a later version of w2web, because I don't see it? Or is
there a setting to that must be changed somewhere to activate
Hi Wien2k Users,
Does anyone have a fix for the runtime error below? Is one of the older
ifort 12 versions more stable?
Operating System: Red Hat Enterprise Linux 6.0
Compilers: composer_xe_2011_sp1.6.233 (ifort 12.1.0 + mkl, 30 day
evaluation), cc 4.4.4 20100726
Processor: Dual Quad Core
,
which should direct the program
to jump out of a loop.
I'm wondering how long it takes for Intel to produce a stable version
again.
Am 06.09.2011 16:10, schrieb Gavin Abo:
Hi Wien2k Users,
Does anyone have a fix for the runtime error below? Is one of the
older ifort 12 versions more
Dear Dr. Blaha and Wien2k users,
When running x xspec, I get the error shown below. It looks like there
is an infinite loop from lines 170 to 180 in txspec.f that causes an
array index to go out of the upper bound, but I don't have much Fortran
experience. Should there be a condition
( DOS(IEMAX,3),XI(IEMAX,2),X(IEMAX))
allocate ( XINTER(IEMAX),XOUT(IEMAX))
Eventually one could try for security to allocate the arrays ENE and
DOS with IEMAX+1.
Let me know if this fixes this problem.
Am 07.09.2011 02:04, schrieb Gavin Abo:
Dear Dr. Blaha and Wien2k users,
When
and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at
crimson.ua.edu]
Gesendet: Mittwoch, 7
at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at
crimson.ua.edu]
Gesendet: Donnerstag, 8. September 2011 18:14
Bis: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] x xspec runtime error
First, Dr. Marks, thanks for your explanation on the -check bounds option.
It was in my compiler
and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at
crimson.ua.edu]
Gesendet: Freitag, 9. September 2011 14
Hi Viktor,
Yes, enter ls .min* in the command line in the directory where you
believe .min_hess is to see it. It doesn't execute, ls gives a file
listing. Files that start with dot (.) are hidden (with just ls).
You should see all of them with the command ls -a (-a stands for all
files).
The latest version of ifort (Composer XE 2011 Update 7) will likely not
compile Wien2k correctly. Try Composer XE 2011 Update 3
(composerxe-2011.3.174), it seems stable for Wien2k.
The lapw0 error is probably because you need to change the compiler
optimization flag to -O1. By default, it
Hi Susanta,
It looks like you are using update 7 of composer xe:
l_fcompxe_intel64_2011.*7*.256
First, try compiling with -O1 instead of -O2.
If you still get an error, it is probably another broken version 12 of
the ifort compiler for Wien2k.
Update 3 seems to be stable,
directory.
Could you please provide a log of the installation?
Best regards,
Maxim Rakitin
South Ural State University
Chelyabinsk, Russia
Email:rms85 at physics.susu.ac.ru mailto:rms85 at physics.susu.ac.ru
Web: http://www.susu.ac.ru
08.11.2011 7:21, Gavin Abo
Hi Aaron,
If you have been following some of the recent mailing list posts, I
think this error is because of the intel compiler. I had the same or
similar error with update 6. I never tried update 7, but it sounds like
the compiler does not seem to be compiling the Wien2k code correctly
Hi Ali,
Below are a couple previous posts on the mailing list that might be helpful.
*Post 1*
Original Message
Subject: Re: [Wien] Unit in struct file
Date: Wed, 06 Jan 2010 18:02:59 +0100
From: Stefaan Cottenier stefaan.cotten...@ugent.be
Reply-To: A Mailing
This might be useful, check:
http://software.intel.com/sites/products/documentation/studio/composer/en-us/2011/compiler_c/optaps/common/optaps_dsp_targ.htm
That AMD processor uses -xSSE3
../../copts/common_options/option_x_lcase.htm#option_x_lcase, but the
error seems to be complaining about
It seems like the X-Windows System is not installed.
Try installing it to see if it solves your problem, see your Fedora 15
Installation Guide for install instructions:
http://docs.fedoraproject.org/en-US/Fedora/15/html/Installation_Guide/ch09s04s03.html
On 12/5/2011 9:51 PM, bakhtiar ul Haq
Hi Zhara,
It seems you did not receive the email I sent you off the list (on Dec.
1). In that email, I suggested the following:
1) Use ILinux (Intel ifort 12.0 compiler + mkl ) for
l_fcompxe_ia32_2011.4.191 or l_fcompxe_ia32_2011.7.256 not K1
Linux (Intel ifort 11.1 compiler + mkl ).
Dear Sufyan,
It might be a compiler/mkl problem. Most of the Intel Fortran composer
xe compilers don't seem to work with Wien2k (they are giving runtime
memory errors like you have reported).
It looks like you are using Update 6: composer_xe_2011_sp1.6.233
Since you have an Intel processor,
Dear Arqum,
*Did you resolve the compile time errors?* Wien2k is not expected to
run correctly if you do not remove the errors.
Previously, you said your system is configured as follows:
wien2k version10
pentium (R) dual core Xenon processor
fortran compiler 11.0.074
math libraries 10.1.0.015
I don't see libmkl_lapack.so in your list. I see
libmkl_lapack95_lp64.a .
You could try replacing -lmkl_lapack with -lmkl_lapack95_lp64 and
see if it fixes the problem.
On 12/27/2011 1:13 PM, sufyan wrote:
Dears users,
i need your help ,i re-installe WIEN11.1 on (opensuse, INTEL I5 64)
This error might be caused by a case.struct file format problem similar to:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-February/014301.html
or a user setup/input problem similar to:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-November/013994.html
On 1/6/2012 1:30 PM,
Not sure how to fix it, but here is what the error should mean:
* INFO(output) INTEGER
* = 0: successful exit
* 0: if INFO = -i, the i-th argument had an illegal value
* * 0: if INFO = i, D(i,i) = 0; the matrix is singular and its*
* *inverse could not be computed.*
from
Someone can correct me if I'm wrong, but I think w2web only takes R-3m
in rhombohedral. So if you have a R-3m in hexagonal, you have to
convert your hexagonal structure to rhombohedral. Then, input the
rhombohedral values into w2web for the R lattice.
Two methods you could use to convert:
*Ubuntu 10.04 Long Term Support - 64 bit version*:
http://www.ubuntu.com/download/ubuntu/download
Note: Intel Fortran Composer XE with latest Ubuntu 11.10 is unsupported,
you can use at your own risk.
*For IFC and MKL, Intel Fortran Composer XE update 3 (or 4) is recommend
for Intel
Update 3 rather than 1 is suggested.
For update 3 (or update 1) installed in the default location, set the
environmental variables for ifort and mkl with the following line in
your .bashrc for 64-bit:
source /opt/intel/composerxe-2011/bin/compilervars.sh intel64
Only if you are using Intel's
At the end of your .bashrc add line:
source /opt/intel/composer_xe_2011_sp1.8.273/bin/compilervars.sh ia32
or in a terminal:
export MKL_TARGET_ARCH=ia32
If your system is 64 bit, change ia32 to intel64.
Check if ia32 or intel64 with the ls command as Dr. Blaha mentioned.
Currently it should
Dear Dr. Blaha or developers,
I got the case.vector file from Arqum. When I do a single program run
with the file on my Debian squeeze IFCE Update 8 AMD processor system, I
get the double free or corruption error below. If I do a single
program lawp1, the case.vector file gets rewritten,
Dear Nilton,
The following steps might be useful:
(1) You reported that you are using Update 2 of composer xe 2011. I
would suggested trying Update 3, since there seems to be a lot of
success with this compiler version. If the error goes away with your
compiler settings, then you will know
2012/2/10 Gavin Abo gsabo at crimson.ua.edu
mailto:gsabo at crimson.ua.edu
Dear Nilton,
The following steps might be useful:
(1) You reported that you are using Update 2 of composer xe
2011. I would suggested trying Update 3, since there seems
What versions of ifort and mkl are you using?
ulimit -s unlimited in your .bashrc? If other system has the same
hardware, are ifort/mkl versions, Wien2k version, and compiler settings
the same?
On 2/18/2012 2:05 PM, Saba Sabeti wrote:
Dear all,
I encountered this error just after running
You can search past mailing list posts by typing keywords in the search
box like hup: Command not found at:
http://www.wien2k.at/reg_user/mailing_list/
You can just ignore the error hup: Command not found. on your system.
Similar to Ubuntu, I get and ignore this error on my Debian squeeze.
Is the spacegroup for your structure nonsymmorphic? If so, refer to the
link:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html
On 3/29/2013 5:54 AM, Mouna Mesbahi wrote:
Hello ;
I have a calculation with mbj potential of II-- (VI)2 dichalcogenides
all steps ends well
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:
I want to know how can define MKLROOT
*
*Usually, MKLROOT is set by adding the following line at the end of the
.bashrc file:
*
*source /opt/intel/composerxe/bin/compilervars.sh intel64
This is for a 64 bit operating system. For 32 bit, intel64 is changed
to ia32. If this doesn't work, most
Try changing 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
Use 12_B2/m in StructGen, convert C2/m to B2/m as necessary with setstru
(http://www.cryst.ehu.es/cryst/setstru.html).
On 1/11/2013 2:48 PM, Jinjan Ren wrote:
Eear All:
When I am setting up the imput file for the calculation, I canot
find the C2/m (12) space group in
I believe the following will help you.
You ignored several warnings, so probably your calculation is incorrect.
In case you did not mention but have the warnings from nn:
WARNING: Mult not equal. PLEASE CHECK outputnn-file
WARNING: ityp not equal. PLEASE CHECK outputnn-file
The Wien2k userguide for case.in7(c) has format(A3,1X,A3,1X,A5) for
the switch iunit whpsi line.
If you have
ABS ANG LARGE
The first A3 reads ABS (three places). The second format input 1X reads
the one blank space (one place) between ABS and ANG.
For
RE ANG LARGE
The A3 needs to read RE
The error at this link looks the same:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-December/015830.html
On 1/15/2013 1:02 AM, Peter Blaha wrote:
a) Do you have installed the latest version and checked the mailing
list about possible previous bug reports + fixes ?
b) try in
It appears that your calculation reached the default maximum number of
iterations (40), so it stopped. If the calculation is not divergent,
you can run more scf iterations until the convergence criteria is met:
run_lapw -NI -i 80
Options to continue and/or change the max. number of
It looks like you are using the fftpack in Wien2k 12.1. Set your
compile options to use fftw3 instead (or apply the fftpack patch).
Search the mailing list archive about the problem.
On 1/28/2013 1:00 AM, Jameson Maibam wrote:
Dear support,
I tried to calculate the mBJ potential for GaAs in
The patch files and instructions could be found at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html
On 1/28/2013 1:23 AM, Jameson Maibam wrote:
Dar Gavin, would you please tell me how to apply the fftpack patch.
Yours sincerely
Jameson Maibam
*From:* Gavin Abo
I just want to mention that, in Wien2k 12.1, SRC_lapw0 contains include
files from fftw3 such as fftw3.f03 and fftw3-mpi.f03. I believe these
are from version 3.3.2. For version 3.3.3 (or a future version), the
include files have changed. Perhaps this might cause a problem on only
some
Yes, 3.3.2 and 3.3.3 are versions of the fftw library. You can see that
the latest official version is 3.3.3 at http://fftw.org/
On 1/28/2013 3:32 AM, Jameson Maibam wrote:
Are these version 3.3.2 and version 3.3.3 fftw3 library files?
Yours sincerely
Jameson Maibam
*From:* Gavin Abo gsabo
Read section 4.5.9 in the userguide
(http://www.wien2k.at/reg_user/textbooks/usersguide.pdf).
On 11/2/2012 4:51 AM, Karima Karim wrote:
how to calculate the MBJ for the band gap
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
For example,
A, B, p is 0.488, 0.5, 1 (P-present parametrization, Table II of PRB
vol. 85, p. 155109, 2012)
The correct format (on lines 1-3) of case.in0abp:
0.488
0.5
1
On 11/3/2012 1:20 PM, mostefa djermouni wrote:
Dear WIEN2k users and developers,
I want to use TB-mBJ without the default
What version of Wien2k are you using (cat $WIENROOT/VERSION)? It is
recommended to use 12.1. It includes a fix to SRC_optic/rint.f, which
seems related to your problem:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014888.html
Version 12.1 also includes another fix in
The #if statement in my Wien2k 12.1 vresp.patch doesn't work correctly
in the post:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html
A revised patch is attached.
-- next part --
An HTML attachment was scrubbed...
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What is in case.grr? If it contains , case.output0_grr will probably
show a problem with the calculated AVERAGE GRAD RHO/RHO.
On 11/8/2012 6:27 AM, tripurari sinha wrote:
Dear Prof. Blaha,
Thanks for your reply of my previous mail.
Using runsp command MBJ calculation is done
I think you mean case.injoint. See section 8.17.3 of the UG
(http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The
calculated plasma frequencies will be in case.outputjoint.
On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote:
Dear users,
can anybody tell me what is the format of
I'm not an expert on crystal coordinate systems.
case.klist and case.klist_band need to use the same coordinate system,
right? Both seem to be read by inilpw.f when unit 4 is used in case.in1.
In the Wien2k 12.1 user guide for case.klist:
We use carthesian coordinates in units of 2pi/a,
The UG says that the switch needs to be 6 (intraband contributions) or
7 (including contributions from different bands) in case.injoint to get
plasma frequency in case.outputjoint. Probably, your switch is set to 4
(dielectric tensor).
On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote:
You are
What Wien2k version are you using? What cycle did it stop at?
I think you get energy in SCF NOT CONVERGED when the :ENERGY
convergence value in the case.dayfile has not met the energy
convergence criteria value that you specified.
If the :ENERGY convergence value is decreasing and stopped
I haven't had any problems with the files, except there could be a file
conflict on a case-insensitive system.
The SRC_lapw0/Makefile does not use the object file zfft3d.o (it's
commented out). So it shouldn't matter if you keep or remove both files
(zfft3d.f and zfft3d.F). I believe the
By reading the FAQ (http://www.wien2k.at/reg_user/faq/qtlb.html) and
searching the list (http://www.wien2k.at/reg_user/mailing_list/), you
should find useful information on this error.
On 11/28/2012 1:44 PM, Mourad Karima wrote:
Dear ALL
I calculed the optimize for ferromagnetic, but I have
Can we run Wien2k on single PC with icore 7 , 4GB RAM and 256 GB HD with
FEDORA 10
Yes, you should be able to run Wien2k on this PC.
Is it necessary to have a remote connection using ssh to use w2web
No, you should be able to run it from the PC (local machine). When you
run w2web for the
In addition to changing the 'first' occurrence of
echo $WIENROOT run_lapw -p -NI -ec .001 -I
to
$WIENROOT/run_lapw -p -NI -ec .001 -I
(or run_lapw -p -NI -ec .001 -I)
Also, check the line:
export SCRATCH=`mktemp -d -p /tmp/$USER/wien2k/`
It might just need to be:
export
The limited advice I can give is:
a) See the xcrysden documentation on Visualization of Fermi surface:
http://www.xcrysden.org/doc/fermi.html
b) Try searching the past posts on the wien2k mailing list
(http://www.wien2k.at/reg_user/mailing_list/). For example, the
following links may be
hup: Command not found.- Message is not a problem, ignore this [1]
/home/nehra/WIEN2k/lapw0: Command not found.- lapw0 may need compiled or
recompiled, check for no errors (cat $WIENROOT/SRC_lapw0/compile.msg; cat
case_folder_path/*.error) [2]
[1]
In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a
bug in executing instgen_lapw as a single prog in w2web that gives
the following error with similar input?
Commandline: x instgen_lapw -s -ask
Program input is: n u n n d
error in your arguments: -s is not a valid option
===
*From:*wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Gavin Abo
*Sent:* Monday, April 02, 2012 12:35 PM
*To:* wien at zeus.theochem.tuwien.ac.at
*Subject:* [Wien] w2web single prog instgen_lapw
In WIEN2k_11.1
I can comment on 1, but not 2.
Do you have a telnes3.def file? I believe the file is generated by x
telnes3 [-up|dn] (unless you instead created it manually by hand for
running telnes3 telnes3.def).
There may be a small WIEN2k_11.1 bug in $WIENROOT/SRC_telne3/elnes.f. I
think it is supposed
Yes, it is possible to display the crystal structure in xcrysden on the
client. Though in my opinion, VNC is simpler, since you don't have to
manage the extra problems that might be associated with both an ssh
connection and an Xserver.
My understanding is that when you click view structure
The problem was reported on the list before (1/18/2012), the solution
seemed to be to add to bashrc the line for 64 bit:
export MKL_TARGET_ARCH=intel64
On 4/25/2012 10:35 PM, Jameson Maibam wrote:
Dear WIEN2k users and developers, I have a problem in installation of
WIEN2k 11 using intel
I think you can ignore the two warnings below in the shortened
compile.msg file for spaghetti that you sent me off the list.
I notice one thing that seems to be strange. It shows that you have -c
for a compile option, which prevents linking. Try changing it to the
upper case -C for runtime
at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;Gavin Abo [gsabo at
crimson.ua.edu]
Gesendet: Donnerstag, 26. April 2012 21:57
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Seg Fault during Bandstructure Calculation
I think you can ignore the two warnings below in the shortened
compile.msg
Did you use dynamic linking? I'm not sure, but there might be some bugs
in the dynamic mkl libraries in the latest composer xe (update 9). You
might try the below siteconfig settings for static linking and see if
the error goes away.
I couldn't find the download for update 10 on intel's
My system is different, but I'm able to reproduce a bus error with your
R_LIBS settings and the previous settings I provided. I can resolve the
error on my system by using the LP64 (32-bit integer) interface layer
instead of ILP64 (64-bit integer).
Adjust your R_LIBS settings for LP64 or my
As the error indicates, the executable file nn is missing.
Recompile all in siteconfig (selection R, then A) should fix the problem
except if compile time errors are reported at the end.
You can also check the compile.msg file in the directory
/home/mohamed/wien2k/SRC_nn in a text editor for
compilation, I found the *para
(like lapw2para) scripts can not be found. They can not generated. Do
you know the reason for my problem?
Thanks.
LI
On Aug 31, 2012, at 6:48 PM, Gavin Abo wrote:
According to the update list
(http://www.wien2k.at/reg_user/updates/), there are weight-errors
Do the lapw2para and lapw2para_lapw files exist in $WIENROOT?
On 9/4/2012 9:05 AM, Yunguo Li wrote:
Yes, the $WIENROOT is properly set in .bashrc.
On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:
After extracting and expanding Wien2k, are the scripts in
cd $WIENROOT
If $WIENROOT is not set
Abo wrote:
Do the lapw2para and lapw2para_lapw files exist in $WIENROOT?
On 9/4/2012 9:05 AM, Yunguo Li wrote:
Yes, the $WIENROOT is properly set in .bashrc.
On Sep 4, 2012, at 4:59 PM, Gavin Abo wrote:
After extracting and expanding Wien2k, are the scripts in
cd $WIENROOT
If $WIENROOT
Regarding Q4, I have an answer for you, but it may not be entirely
correct. Based on previous discussions on the mailing list:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011469.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-March/012671.html
The following should help you with your problem. I assume you have
generated two agr files with Wien2k, such as case.bands.agr and
case1.bands.agr.
Both these files have a graph set of g0 specified throughout the inside
of the files, so the data in both files are combined in the g0 data
set.
As previously discussed on the mailing list
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017529.html),
there is an array handling problem in the fftpack routine. You should
be able to remove the error by using the fftw3 (or older fftw2) library
instead.
On 9/9/2012 2:04 PM,
In a terminal,
echo $PATH
You must put the file in one of the listed directories (the directory
given by echo $WIENROOT should be one of them). If the python script
wien2venus.py is in one of the PATH directories, it allows the script
to be executed with the filename (without having to also
Dear Prof. Blaha,
This is to report a small bug in Wien2k 12.1.
An error like the following might occur:
xmgrace TiC.bands.agr
Nonterminating string: TITLE TiC atom 1 #k ene
character
syntax error: TITLE TiC atom 1 #k ene character
The xmlabel is set
Gavin,
I couldn't reproduce the error you have.
Is this the issue with your grace?
Also I don't see any change with this part of generating the agr file
when version 12.1 is compared with version 11.1.
Cheers,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo
version).
JX
From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users
wien at zeus.theochem.tuwien.ac.at mailto:wien at
zeus.theochem.tuwien.ac.at
Date: Thu, 13 Sep 2012 12:46:19 -0600
To: A Mailing list for WIEN2k users wien
Did you reinstall wien2k in /home/WIEN2K/w2k8/ or another directory? If
another directory, you probably need to adjust the wien2k location for
your environment (.bashrc).
Does sgroup work in a terminal? If it does, but not in w2web, then you
may need to kill and restart w2web.
Where there
There might be several possible causes. Try searching the mailing list
archive by entering keywords in the search boxes at:
http://www.wien2k.at/reg_user/mailing_list/
or you need to provide more information.
For example, one possible cause is described at:
Regarding 2, in a terminal:
ls $ELASTT_PATH
In the listing, you should see the executable and fortran file,
respectively:
...
T_setupc1112
T_setupc1112.f
...
It is likely that T_setupc1112 is missing. If so, you need to recompiled
with the script buildTIRelast_lapw (and adjust settings if
again.*
)
On 9/18/2012 12:24 PM, Gavin Abo wrote:
Regarding 2, in a terminal:
ls $ELASTT_PATH
In the listing, you should see the executable and fortran file,
respectively:
...
T_setupc1112
T_setupc1112.f
...
It is likely that T_setupc1112 is missing. If so, you need to
recompiled
In Wien2k 12.1, $WIENROOT/SRC_qtl/ltext.f contains the following line:
txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis '
Is this the general set for f-orbitals, it looks like it?
ltext.f seems to be unused code. Instead, $WIENROOT/SRC_qtl/qtltext.f
is used, which contains:
In the directory with the struct file, run in a terminal:
x patchsymm
You can rename case.struct_new to case.struct and use it. Compare
the old and new case.struct. You should see that it corrects for example:
ATOM 3: X=0.1666 Y=0. Z=0.4999
to
ATOM 3: X=0.1666
gamma not equal 90
Not a problem. In this case, the lattice angle gamma = alpha(3) =
162.864562 degrees (monoclinic: alpha = 90, beta = 90, gamma not equal 90).
alpha(3) .gt. 91.0; reset to 90.1
This informs that x symmetry changes the value of gamma from the
162.864562 to 90.1 for its
There is likely a problem with your case.struct for the supercell. You
need to send the struct file for anyone to help, but you should try to
figure out what might be wrong with it first.
You should check if the cause is the same as that described at:
cd /PATH-TO-FFTW3/lib/
grep -e fftw_alloc_complex *
Binary file libfftw3.a matches
This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a
library (i.e., -lfftw3).
Is -lfftw3 in RP_LIBS line, maybe you accidentally removed it?
On 9/24/2012 7:47 AM, Reza Mahani wrote:
Thanks for
There is an option described in the UG for run_lapw:
-r NUMBER - restart after NUMBER (99) iterations (rm *.broyd*)
This option is used to remove the broyd files every n cycle, where n is
given by the NUMBER.
The restart means that the broyd files were removed as you reached the
specified
You might try commenting
!call W2kinit
in SRC_lapw1/lapw1.F (line 34 Wien2k 12.1) and recompile as was mentioned:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017575.html
On 9/26/2012 10:03 AM, Reza Mahani wrote:
Hi Prof Blaha and wien2k users,
I have recently installed
Dear Prof. Blaha,
Wien2k 12.1 users might encounter the error:
remotecp: Undefined variable
When n is chosen for shared memory in the parallel setup, the
siteconfig_lapw script changes set remotecp to set remote in the
vec2old_lapw script.
Can you please check if changing
sed -e s/set
) then
set remotemachine = `head -1 .machine$mach[$loop]`
($remote $remotemachine cd $PWD;$t $ttt $vector_split;rm -f
.lock_$lockfile[$p]) .timehf_$loop
else
...
Am 27.09.2012 08:34, schrieb Gavin Abo:
Dear Prof. Blaha,
Wien2k 12.1 users might encounter the error
Dear Prof. Blaha,
The TASKSET for Wien2k 12.1 is not written in the parallel_options
file. The two STDOUT redirects to file for USE_REMOTE in
siteconfig_lapw can be changed from to the file append . Attached
is my revised patch file.
Kind Regards,
Gavin
-- next part
Dear Prof. Blaha,
Attached, please find a patch containing another improvement to
siteconfig_lapw for Wien2k 12.1.
For example, enter rsh for the remote shell, then run the script again
and press enter with blank input to set it to the default ssh. The
files such as vec2old_lapw will still
In Linker Flags: 11.1/038
In R_LIB: 11.1/046
Mixing two different versions of the mkl libraries might cause errors.
On 7/1/2012 1:49 PM, Kondaiah Samudrala wrote:
Dear all,
I*am trying to install wien2k (11.0) in complete parallel. In the
installation process , i am using
compiler :ifort
get 1.075
when I insert my x, y and z into this equation!
From case.outsymso:
THETA, PHI 1.57079632679490 0.955316618124509
and using your formula I get 0.927.
Bests
On 29/06/12 14:49, Gavin Abo wrote:
That should be because the equation is not sqrt(x**2 + y**2 + z**2
structure
instead of:
IF (ABS(ALPHA(3)-PI/2.d0).GT.1.D-4) THEN
XA=XMS(1)*AA*SIN(ALPHA(3))
XB=XMS(1)*AA*COS(ALPHA(3))+BB*XMS(2)
XC=CC*XMS(3)
Kind Regards,
Gavin Abo
-- next part --
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Try applying the fixed opticpara_lapw file at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html
On 7/2/2012 11:52 AM, soumyajyoti haldar wrote:
Dear wien2k Developers, users and Prof. Blaha,
I have one following questions / problems
I am trying to do a test
, can you please look into it?
You could create a blank Fe.symmat1up and rerun x joint for the time
being.
On 7/2/2012 12:31 PM, Gavin Abo wrote:
Try applying the fixed opticpara_lapw file at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html
On 7/2/2012 11:52 AM
The NaN can result if R0=0. for an atom. For R0 of atom 5,
did you use R0=.0001? The number of digits matters for maintaining
the format of the case.struct, and it should likely be changed to
exactly R0=0.0001.
The error you probably got with R0=.0001:
forrtl: severe (64): input
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