or directory.
Also, a restore from save_lapw head_of_save_filename -d directory
would be possible with the entry format directory
head_of_save_filename for the Save name or directory.
Kind Regards,
Gavin Abo
-- next part --
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URL:
http
Click Edit case.insp in w2web under Utils. - Bandstructure. You
should see on the screen something like:
ATOM atom_name: jatom tot, s, p, d, ...
If it is not seen in a version older than Wien2k 11.1 or you cannot use
w2web, you can see around line 5 in case.qtl, where one line should look
The link advisor
(http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
settings with MKL 10.0, Linux, Intel 64, Fortran, Static, LP64,
Sequential, Scalapack, and Open MPI:
$(MKLROOT)/lib/em64t/libmkl_scalapack_lp64.a
$(MKLROOT)/lib/em64t/libmkl_solver_lp64_sequential.a
.
Please suggest me.
With kind regards,
On Tue, Jul 10, 2012 at 1:32 PM, Gavin Abo gsabo at crimson.ua.edu
mailto:gsabo at crimson.ua.edu wrote:
The link advisor
(http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/)
settings with MKL 10.0
Dear Prof. Blaha,
When I run the TiC example with WIEN2k 12 without k-point or mpi
parallelization, the program stops in lapw2 with the error shown below.
Here lapw2 cannot read the TiC.energy file, because it is missing data
in it as lapw0 gives bad output such as a Density Integral with the
below does not work. Instead, you have to
replace the 3 attached
subroutines and recompile. (eramps.f, fft_modules.F fftpack_helpers.f)
A corrected version is on the web.
PB
Am 25.07.2012 23:21, schrieb Gavin Abo:
Dear Prof. Blaha,
When I run the TiC example with WIEN2k 12 without k-point
.
Everything else should be real*8.
On Sun, Jul 29, 2012 at 3:05 PM, Gavin Abo gsabo at crimson.ua.edu wrote:
I didn't use -r8. However, you are right. The scf cycle works
correctly if I use -O1 -r8.
So the higher optimizations -O2 and -O3 must be invoking the use of -r8,
whereas -O0 and -O1
on the xcrysden mailing list so that a linux
binary package with changes can be provided if needed.
On 7/29/2012 7:54 PM, ? wrote:
Dear Prof. Lawrance Gavin-Abo,
i've not tested the latest version of Wien2k but, let me mention one
more place where real*4 are used
If you used the recommended compiler options given by Wien2k, there
are two possible causes:
1. Environmental Variables are not set correctly. .bashrc might not
work on Ubuntu do to previously mentioned bug #366728
(https://help.ubuntu.com/community/EnvironmentVariables). So a solution
is
What version of Wien2k are you using (cat $WIENROOT/VERSION)? Maybe you
are not using the latest 12.1 with the fix in SRC_symmetry described at
http://www.wien2k.at/reg_user/updates/.
On 8/9/2012 2:05 AM, Mojtaba Zareii wrote:
Hi dear Prof. Blaha
I want to simulate the LaNi4.5Sn0.5H2.5
Maybe you need to apply the patch to Wien2k 10.1:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016673.html
Am 12.08.2012 21:16, schrieb Viktor Zano:
Dear Wien2k users
I'm using Wien2k_10.1.
I trying to re-calculate DOS for a structure and it seems that the
configure *.int
Is -ec 0.0001Ry valid input? Think it should be -ec 0.0001.
On 8/16/2012 10:42 AM, Laurence Marks wrote:
Attach your GaNCu.struct file to an email -- often there will be an
obvious problem for someone with more experience.
On Thu, Aug 16, 2012 at 11:35 AM, Yunguo Li yunguo at kth.se wrote:
I was able to reproduce the error with your files when the fftpack
routine is used in Wien2k 12.1. Ran a couple cycles, and the error did
not appear when fftw3 was used instead. So a possible solution may be
to use the fftw3 library.
The fftw3 may be faster than the fftpack, so you probably
) CWORK(*)
complex(kind=8) C(LDC1,LDC2,N3,2) needed too??
Lines 21-22 in SRC_lapw0/vresp.F:
DOUBLE PRECISION DWORK(*)
COMPLEX*16 CWORK(*)
as the subroutine in SRC_lapw0/fftpack_helpers.f has DWORK(*)
On 8/23/2012 12:58 PM, Gavin Abo wrote:
I was able to reproduce
I'm confused about the parallel setup behavior of the Wien2k 12.1
siteconfig_lapw script.
The message in siteconfig seems to indicate that if y is used for
shared memory, then MPI_REMOTE = 0 (which can only be changed by editing
the parallel_options file directly). However, the script gives a
You probably should adjust the settings in siteconfig.
./siteconfig
In the menu for example, select P, n, n, 0 (may not work correctly;
refer to my previous mailing list post), ssh, y, enter your f90
compiler, and the -DFFTW3 can be changed in FPOPT
If want to change in the Makefile manually
Use Wien2k 12.1 with the fixes or see:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html
On 8/27/2012 6:27 AM, Masood Yousaf wrote:
Respected Wien2k Users,
Kindly see this error message and suggest me some solution. I am using
wien2k version 11 in Work station T7500
eleborate it . /
/
Your's Affectionately
Masood
*From:* Gavin Abo gsabo at crimson.ua.edu
*To:* A Mailing list for WIEN2k users
wien at zeus.theochem.tuwien.ac.at
*Sent:* Monday, August 27, 2012 11:06
Did you read the post:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-August/013498.html
and try changing set data style to set style data in the scripts?
On 8/28/2012 12:16 AM, Muhammad Sajjad wrote:
Thank you prof.
could you let me know the solution to this problem? i have checked
According to the update list (http://www.wien2k.at/reg_user/updates/),
there are weight-errors for spin-polarization in SRC_qtl of Wien2k 11.1.
This was fixed in 12.1. Maybe this is the cause of the error.
On 8/31/2012 7:24 AM, Yunguo Li wrote:
Dear Wien2k users and experts,
I am using
Make sure you also have gnuplot-x11 installed. I expect the
instructions at the following link for Ubuntu 12.10 will also work for
12.04:
http://askubuntu.com/questions/217867/just-installed-ubuntu-12-10-and-gnuplot-wxt-terminal-doesnt-work
On 2/5/2013 7:28 AM, mourad boujnah wrote:
To see
FYI, I think you are using an older Wien2k version, since Wien2k 12.1
suggests an R0 to use that is not in your lstart error message.
On 2/10/2013 9:45 AM, Peter Blaha wrote:
You modified by hand a struct file nd replaced Fe by Ir.
When you do so, you should also change R0 (heavier elements
Sphalerite and zinc blende seems to be due to a language difference.
Sphalerite is derived from the Greek word sphaleros meaning
treacherous. Blende is a German word meaning blind. Both names that
are used interchangeably should be because miners could not visually
distinguish galena (lead
I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of
time making the fixes to the 11.1 source code that have already been
corrected in 12.1.
I see the following possible problems that can be avoided by using 12.1
instead 11.1.
In your step 4, you are using runsp_lapw for a
run_lapw and runsp_lapw are different script files. Are both your runs
with runsp_lapw with a case.in1c file?
When you grep the script file, do you also see the following
differences? Notice that there is no set complex in 11.1, so that it
is always normal unless you manually change it in
indicate version 11.1 does not
automatically run complex.
Do you want me send you a case with *.in1c so that you can test on
your machine?
It is surprising that runsp_lapw now becomes so messy in version 12.1
Thanks,
Jianxin
From: Gavin Abo gsabo at crimson.ua.edu mailto:gsabo
Only 'case.symmat1up' was written. Why?
Might be because you have K in case.inop, and the Wien2k user guide
says For K, L1, and M1 edges, *only* case.symmat1up is written
...why X Joint in the later step giving error.
Might be due to the problem in the joint section of x_lapw in Wien2k
I think you should not ignore the problem in x dstart.
My guess is that there might be a problem with the struct file, maybe
with the RMT of one or more atom.
For anyone to help further, you would have to provide the struct file.
On 2/18/2013 4:08 AM, koushik pal wrote:
Dear sir,
I intended
Are you saying that you cannot create libfftw3x_cdft.a on your system?
The file is created on my Debian squeeze system, but I used:
username at
computername:/opt/intel/composer_xe_2013.1.117/mkl/interfaces/fftw3x_cdft$
sudo make libintel64 mpi=mpich2 compiler=gnu
On 2/19/2013 6:05 AM,
I think you have to modify the code like you indicated. I made the
attached patch. It removed the compile time errors, but I never tested
it make sure it didn't have any runtime errors.
Placed gfortran.patch (for Wien2k 12.1) into $WIENROOT, and entered:
$ patch -b -p0 -i gfortran.patch
On
Try using the first struct file in your email with Wien2k 12.1, but with
120.1 for gamma. This is probably due to the reason mentioned at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html
On 2/21/2013 3:42 AM, prasenjit roy wrote:
Dear Prof Blaha,
As
) in response to
Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N
cat: .ieds: No such file or directory
Dr. Gavin Abo pointed out ---
This comes from line 154 in the script make_inso_lapw in the $WIENROOT
directory.
There is code to create the file on line 143 with an echo command
MPICH2 via Ubuntu Software Center is probably compiled with gfortran
The following command in a terminal might tell you what compiler was
usedto make MPICH2:
mpif90 -v
Most likely you should get a source package from:
http://www.mpich.org/downloads/
Then, compile it with ifort (./configure,
You could try:
$ export _POSIX2_VERSION=199209
$ x optic -so -up -p
as described in the post:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-August/011287.html
On 2/23/2013 12:48 AM, Santu Baidya wrote:
Dear Wien2k users,
I am doing calculation of optical properties for a
I think line 3 is for the new tetra option described on the updates page:
http://www.wien2k.at/reg_user/updates/
You need line 3 so that the data is read in correctly.
N (line 3 column 2) - probably stands for no broadening for new tetra,
old tetra broadening factor in line 2 is used
If you
Dear Prof. Blaha and Wien2k Developers,
In lines 271-289 of opticpara_lapw (WIEN2k_11.1 Release 14/6/2011),
should ${scratch} be added in front of $case.symmat_$i$updn,
$case.mommat_$i$updn, $case.mat_diag_$i$updn, and $case.mme_$i$updn?
For example, ${scratch} seems to be given in the def
^M: Command not found. - Most likely the file opticpara_lapw was
transferred from Windows to the Linux system.
To remove the Windows carriage returns in the file (^M), try the
following command in the Linux terminal:
dos2unix $WIENROOT/opticpara_lapw
If you don't have dos2unix on your system,
May or may not help:
RINDEX = 11 = r**krad for krad 10 = :XOP 104670.12 (large number)
Adding a negative sign will change the calculation:
RINDEX = -11 = 1/r**krad for krad 10 = :XOP ? (small number)
File of reference: $WIENROOT/SRC_lapwdm/radint.f
On 6/7/2012 7:08 AM, David Tompsett wrote:
To remove the libguide.so error, try adding -static to the L Linker
Flags in ./siteconfig and recompile.
On 6/24/2012 9:36 AM, farouk boutaiba wrote:
Dear wien2k user;
after instalation of wien2k code, I am getting following error while
running x nn:
error while loading shared libraries:
Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f?
You might try and see if it resolves the error. The fix was described at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html
On 6/24/2012 11:12 PM, susanta mohanta wrote:
Dear Prof. P. Blaha and wien2k users,
we are
Try changing your options to:
current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/9.1.023/lib/em64t -i-static
-Bstatic -lguide -L/lib64 -Bdynamic -lpthread
current:R_LIBS:-Bstatic -lmkl_lapack -lmkl_em64t -lguide -pthread
-Bdynamic -lpthread
Since your ifort/mkl is an old version, the -static should
1) In which coordinate system are SPI005 and ORB005 given?
In Appendix C (http://www.wien2k.at/reg_user/textbooks/) of New notes
about Hyperfinefield calculations (ps), it mentions that the subroutine
/couplx/ (of lapwdm) now calculates matrices of all components of spin
and orbital momentum
axes. That is for me the hardest thing to understand.
Best regards,
Kateryna
On 29/06/12 04:49, Gavin Abo wrote:
1) In which coordinate system are SPI005 and ORB005 given?
In Appendix C (http://www.wien2k.at/reg_user/textbooks/) of New notes
about Hyperfinefield calculations (ps), it mentions
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).
The equation that it seems
Best to use: composerxe-2011.3.174
Search the mailing list and reference:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016045.html
Of note only, update 11 of composer xe was recently released. However,
Wien2k users could have issues with it as the bug fixes seem minor since
I don't understand, you would have to rephrase your question.
By the way, internal drives typically use a SATA interface. The same
calculation on an external drive that typically uses a USB interface
would likely run slower due to the slower data transfer rate of this
interface between the
case.joint has a specific format. You did not respect that format.
For example, x kram expects to read NCOL (number of columns) and VOL
(volume) in the first line of case.joint, which I believe are both real
numbers. Check the case.joint created by the standard technique, it
should look
Method 1: You can format the data in your case.joint file by hand so
that it matches perfectly with the case.joint file format.
Method 2: You can make your own program to read your data in any
format that you like, and then write the data in the case.joint file format.
I cannot guarantee that
!= 'n' ) cat .ieds $file.inso
On 2/21/2013 1:12 PM, Gavin Abo wrote:
This concerns the make_inso_lapw script in Wien2k 12.1. The same
script file is different in 11.1.
On 2/21/2013 12:40 PM, Zhu, Jianxin wrote:
Dear Peter and Wien2k users,
During the running of initso_lapw, I notice
If you use -DFFTW3, mv fftw3.f03 fftw3.f03_orig also in SRC_lapw2 and
SRC_hf
If you don't use -DFFTW3, apply the fft_modules.patch and vresp.patch
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html]
On 3/12/2013 7:49 AM, Laurence Marks wrote:
This may not be easy to
Are you using Wien2k 11.1? There was a bug in it:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html
P.S. Wien2k 12.1 is basically a fixed version of 11.1.
On 3/12/2013 3:34 AM, Azadeh Beiranvand wrote:
dear all wien users
I have encountered a problem in mini program for
Are you using the fixes described in the post:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017979.html
On 3/12/2013 12:23 PM, devendranegi at jncasr.ac.in wrote:
Dear users,
I have the following two queries in using Wien2k 12.1.
1)I was trying to calculate ELNES
There is an EXCITiNG at WIEN2k package, I think you have to contact Dr. C.
Ambrosch-Draxl to get it:
http://amadm.unileoben.ac.at/codes_wien2k.html
There also seems to be a NLO package, but you would have to contact Dr.
B. Olejnik:
:
patch -b initso_lapw initso_lapw.patch
On 3/8/2013 10:38 PM, Gavin Abo wrote:
Users may test the following possible improvements to Wien2k 12.1.
For complex calculations, testpara (under Utils. in w2web) and
testpara1 (in w2web or command line) gives the following error that I
believe
Try the following shown below.
On 3/15/2013 1:01 AM, Mathrubutham Rajagopalan wrote:
Dear Developers and Users,
Recently we purchased a DELL power edge T620 server .
We have installed Ubuntu 12.04LS OS and for the ifort and mkl we used
Composer_xe_2013.2.146
options used:
Compiler
I think you can enter the Drude broadening parameters into case.injoint
with option 6 or 7. Then, run x joint to get case.outputjoint with the
calculated plasma frequencies. Refer to section 8.17 and 8.18 in the
user guide (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf).
You can
I think you shouldn't change it. It looks like the redklist (if statement)
needs the two cp lines such that it cannot be simplified.
On Mar 16, 2013 8:17 AM, Saeid Jalali s_jalali_a at yahoo.com wrote:
So in this case, can the run_kgenhf_lapw script a little bit simplifies as
follows?
your suggestion I modified but still
I am getting the same error can not open include file mkl_vml_fi
Will you kindly suggest
Regards and greetings
Rajagopalan
On Fri, Mar 15, 2013 at 6:25 AM, Gavin Abo gsabo at crimson.ua.edu
mailto:gsabo at crimson.ua.edu wrote:
Try
What is the error in lapw2?
The following command in a terminal while in the case directory might
give you more information on the cause of the error:
cat lapw2*.error
On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:
Dear developers and users,
Greetings!
Recently we installed recent
, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu
mailto:gsabo at crimson.ua.edu wrote:
What is the error in lapw2?
The following command in a terminal while in the case directory
might give you more information on the cause of the error:
cat lapw2*.error
On 3/22
in a sequential run ?
or if you use only 2 parallel jobs ??
ls -als *errorwhich error files are not empty ??
cat *.error (without space !)
On 03/22/2013 07:49 AM, Gavin Abo wrote:
First, you entered the command
Full or individual package? Wien2k version? My previous response
assumed full 12.1.
On 11/30/2012 5:09 PM, Laurence Marks wrote:
To correct my earlier response, the current web version does have
zfft3.o in the Makefile, and I believe zfft3.F should be removed. (I
don't want to predict
. It has some entertaining matrix transformations which
are avoidable by changing the N1,N2,N3 order to N3,N2,N1.
On Nov 30, 2012 6:21 PM, Gavin Abo gsabo at crimson.ua.edu
mailto:gsabo at crimson.ua.edu wrote:
Full or individual package? Wien2k version? My previous response
assumed
It means that there is a problem with the case.struct file. It could
not read the NUMBER OF SYMMETRY OPERATIONS.
On 12/1/2012 12:45 AM, AJAY SINGH VERMA wrote:
Dear users,
can everybody will tell me the reason and how to remove the below error
Error in LAPW0
'LAPW0' - IORD .EQ. 0
w2web continues to run unless you restart the computer, shutdown the
computer, or kill the w2web process. At least, that's my experience
with it.
On 12/3/2012 9:16 PM, K.V.P.Lata wrote:
I have installed Wien2K/w2web on my desktop. Things seem fine but I
cannot find the logout tab on the
Some advice:
Use a 64 bit linux that you're familiar with.
Intel supports only some linux distributions for their Intel Fortran
compiler as listed in their release notes. For the latest 2013 release
notes, go to:
Why don't you install pgplot and plotgenc?
Below are my Debian install notes, which might help. The install is
most likely the same for Ubuntu. For other Linux distributions, you may
have to make your own adjustments.
*Installing pgplot*
1. In a terminal: sudo apt-get install pgplot5
For
When I enter your parameters into StructGen of Wien2k 12.1 and do Reduce
RMT by 2%, I get the attached struct file. The RMT is 2.5 for Sn and
2.13 for S. I'm not sure why you got zero. I'm not familar with the
structure, so please check in xcrysden whether the structure looks
correct. Kind
Your struct file looks like it as the rounding problem mentioned before
on the list (positions with 1/3 or 2/3). Run the program x patchsymm
and see it if generates a Gd.struct_new file with the rounding fixed.
On 12/16/2012 5:58 PM, Chemam fa??al wrote:
Dear Users
i'm new user to wien2k
I
The paper at this link has an Eq. 4 for Ewald energy:
http://dx.doi.org/10.1088/0953-8984/8/7/006
On 12/18/2012 11:38 PM, Peter Blaha wrote:
I don't know which paper you mean.
I'm not going to check all my papers for an equ.4 .
Am 19.12.2012 05:11, schrieb Jyoti:
Dear Prof. Blaha,
I
Did you change NR2V to R2V in case.in0?
On 12/19/2012 6:22 PM, liujuan804 at sina.com wrote:
Dear Prof. Blaha
In the wien2k userguide, we are told that the total or
exchange-correlation potential file can be generated by lapw0.
Today I check all results of my calculations (many cases),
A comment that may or may not be related to the problem:
It looks like you are using serial mode with the fftpack. Did you try
the Wien2k 12.1 patches to fft_modules.F and vresp.F on the mailing list
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html)?
If not, I do
Yes, FPOPT is for mpi parallel not serial.
For serial, you need for fftw3:
O Compiler options:-free -mp1 -prec-div -pc80 -pad -align
-traceback -DFFTW3
R R_LIB (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -liomp5 -lpthread -L/opt/local/fftw3/lib/ -lfftw3
This
We don't know what compiler you are using. Assuming your using Intel
Fortran Composer XE 2011 (ifort 12.x) or 2013 (ifort 13.x), you should
select the I option for LINUX (Intel ifort 12.0 compiler + mkl) and use
the recommend settings, except you have to change the 64 bit settings
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, 20 Dec 2012 11:54:37 -0700
To: A Mailing list for WIEN2k users
You're right. //I thought is might be fixed, but its free-format. I
overlooked -FR, which is the same as -free.
On 12/20/2012 9:56 PM, Zhu, Jianxin wrote:
Gavin,
We should not do that.
Files like modules.f are in free format although they have the file
extension .f.
Thanks,
Jianxin
Your statement in lapwso.f never runs:
! find out whether orb potential should be added (iorbpot=1)
if(iunit.eq.12)then
iorbpot=1
endif
It gets skipped over by the goto 11 in:
DO 10 I = LEN(fname), 1, -1
IF (fname(I:I) .EQ. '.') THEN
IF
I just installed it on my Debian squeeze system by doing the following.
Likely, you can do the same on other distributions such as openSUSE.
username at computername:~$ wget
http://www.wien2k.at/reg_user/unsupported/skeafrelease_v1p3p0_r149.tar.gz
username at computername:~$ mkdir
In siteconfig, it looks like you might have used an unrecognized format
-libmkl_blas95.a. Try replacing lib with l for -lmkl_blas95 or
without the dash in front libmkl_blas95.a.
On 12/27/2012 11:50 AM, Chemam fa??al wrote:
Dear Wien user
in wien12 compilation with ifort 11.1 073 and impi 4
This error can result if *case.klist_band* is empty.
Did you create *case.klist_band* before executing *x lapw1 -band*?
(If you used *from xcrysden* from the w2web list, it requires that the
file saved using *Generate k-mesh using XCrysden* have the filename
*xcrysden.klist* in the *case*
See:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016371.html
On 5/12/2012 2:48 PM, Mohamed ouaissa wrote:
Dear users of wien2k,
I have reinstalled wien2k now it's giving me in calculation hup:
command not found while calculation , can anyone tell me please
what does it
The LD_LIBRARY_PATH looks like it has what it needs.
I assume that the error appears in w2web.
Did you kill and restart w2web? If w2web is still running from before
you changed the .bashrc settings, it will not recognize the new settings.
1. *ps -ef | grep w2web*
username pid
2. *kill pid*
The error message can not open unit 18 seems incomplete.
I can only guess that maybe you mixed a non-spin polarized and spin
polarized run.
See: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-June/013366.html
You can also find some other posts on the unit 18 error by older
archives
When you do in a terminal:
ldd $WIENROOT/lapw0
With the error, it is expected to return a list with:
libmkl_intel_lp64.so = not found
This would be unusual, since the LD_LIBRARY_PATH is set and the
libmkl_intel_lp64.so exists as you previously reported.
What I can suggest is to try the
The attached two patches were tested with a TiC calculation, and the
results were the same, but it was not tested thoroughly on other cases.
The previously reported error for a MBJ calculation also went away. If
you want to use the fftpack library instead of FFTW2 or 3, you can try
to use
I am facing a problem in x sgroup of orthombhic phase CaTiO3, space group 62
Pbnm.
Do you mean the warning message from case.outputsgroup in w2web:
warning: !!! Struct file is not consistent with space group found.
sgroup found: !!! Struct file is not consistent with space group found.
I could be wrong, but something doesn't seem right. Can someone help
clarify how the equations relate to the code?
It was previously given that:
V(r) = 1/vol sum_K (c_K exp (iKr) )(2)
exp (iKr) = 4 pi sum_LM (i**L j_L(Kr) Y_LM(K) * Y_LM(r)(3)
Combining (2) and (3),
V(r) = 4
Thanks Prof. Blaha, after your explanation, I was able to reproduce
John's plot with the attached subroutine called from lapw0.
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Also, is gnuplot installed?
Ref.:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-October/013920.html
On 10/12/2012 11:05 AM, Fecher, Gerhard wrote:
whatever you did,
it seems you calculated for one volume only
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the
From the article:
http://dx.doi.org/10.1107/S0567740872004649
The lattice constants and atomic positions of Zr2Ni7 in C2/m space group
are:
# Comments start with #
# Space Group ITA number
12
# Lattice parameters
4.698 8.235 12.193 90 95.83 90
# Number of independent atoms in the asymmetric
Dear list,
The full output that I got from Mohamed:
-
$ runsp_lapw
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
LAPW2 END
LAPW2 END
CORE END
CORE END
ROTDEF - Error
stop error
-
The terminal command:
cat
On Oct 22, 2012 8:39 PM, Gavin Abo gsabo at crimson.ua.edu
mailto:gsabo at crimson.ua.edu wrote:
Dear list,
The full output that I got from Mohamed:
-
$ runsp_lapw
hup: Command not found.
LAPW0 END
LAPW1 END
LAPW1 END
According the post is this link:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015945.html
You need to run x lapw1 -dn.
On 4/7/2013 7:54 AM, Masood Yousaf wrote:
Respected Wien2k Community
We are relatively inexperience in calculating effective mass. We see
that some files
, Masood Yousaf wrote:
Respected Gavin Abo and wien Community
I still get the sam result even after doing calculations with down
state. Kindly have a look at the *x spaghetti (attached below).
*Thank you once again
Commandline: *x spaghetti *
Program input is: **
number of k-points read
Looks like you are using Wien2k 12.1.
Sequential Build
a) I see no -DFFTW2 in your compiler options and -lfftw in your
R_LIB for fftw 2.1.5. So I assume you have used the patches to vresp.F
and fft_modules.F for the fftpack
sgroup(16:17:52) warning: No literal name specified for atom 2.
Using Z value as identifier.
The warning suggests that in StructGen, the first box next to Atom 1 (or
2) is likely empty, when it should contain the name of the atom.
lstart(16:18:48) SELECT XCPOT:
Did you comment run_lapw line in step 2?
On 4/24/2013 7:53 AM, ben amara imen wrote:
hello!
I work on compound which have a spinel crystal structure and I'm
trying to optimize its lattice parameters.
1) I choose some % and I have done 'xoptimiz'
2) then in 'edit optmiz.job' , I have
Once you set the perl path to something other than /usr/bin/perl
(seems to be q in this case), you cannot change it in siteconfig
because of line 229 in siteconfig_lapw:
sed -e s^/usr/bin/perl^$perlpath^ $ii $ii.tmp
The sed command says to replace /usr/bin/perl (not q) with the path
you
You can try the attached files. fort2dx converts the 2D fermi surface
fort files, like fort.11, to dx files. The wien2dfsdx.net and
wien2dfsdx.cfg are the OpenDX files, which read and plot the data in
the dx file. I have a manual that describes the files in a little more
detail, but it's too
STOP LAPW0 END
inilpw.f, line 233: 1525-142 The CLOSE statement on unit 200 cannot
be completed because an errno value of 2 (A file or directory in the
path name does not exist.) was received while closing the file. The
program will stop.
STOP LAPW1 END
If this is on operating system AIX
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