Dear Dr Peter,
Thanks for the response
The error does not occur in sequential run
we have 8 processor But I used only four
I opened the following files All are empty
dstart.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error
8
You do not even have lapw2*.error files (which should exist and be
empty).
What happens if you run:x lapw2 -pin a terminal ??
On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote:
Dear Dr Peter,
Thanks for the response
The error does not occur in sequential run
we have 8
Dear Dr Peter
This is the error message
raja at ubuntu://home/raja/work/Cu$ x lapw2 -p
running LAPW2 in parallel mode
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
** LAPW2 crashed!
0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w
error: command /home/raja/wien2k/lapw2para
Now you have an error message !!
What is about ls-als *error and their contant ?
cat *.scf1 are there eigenvalues printed ???
cat *.in2 how does this file look like ?
On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote:
Dear Dr Peter
This is the error message
raja at
Your first post has:
lapw2 -p -c (11:23:12) running
I think you should have ran
x lapw2 -p -c
for a complex calculation
On 3/22/2013 1:50 AM, Peter Blaha wrote:
Now you have an error message !!
What is about ls-als *error and their contant ?
cat *.scf1 are there
Not really. The-c switch is not mandatory and will be added
automatically if inversion is not present in newer wien2k versions.
On 03/22/2013 08:54 AM, Gavin Abo wrote:
Your first post has:
lapw2 -p -c (11:23:12) running
I think you should have ran
x lapw2 -p -c
for a
22.03.2013 11:43, Mathrubutham Rajagopalan ?:
lapw1 -p -c (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST
2003
4 number_of_parallel_jobs ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11)
ubuntu(1)
ubuntu(1) ubuntu(1)Summary of lapw1para:
ubuntu k=11user=0
The order of your actions should be another:
1. Make a fresh directory.
2. Make in terminal the commands by hand
x lapw0
x lapw1 -c -p
x lapw2 -c -p
and send us the output in terminal and error files if nonzero
3. Check the output of lapw1: *.scf1 and *.output1
Best wishes
Lyudmila
Hello Dear
This is the output in terminal after lapw2
raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p
running LAPW2 in parallel mode
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
** LAPW2 crashed!
0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w
error: command
I am waiting for your reply
Raja
Sent from my iPad
On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote:
The order of your actions should be another:
1. Make a fresh directory.
2. Make in terminal the commands by hand
x lapw0
x lapw1 -c -p
x lapw2 -c -p
and send us
I recommend checking for NaN's in your Cu.scf0 file.
This behaviour looks similar to what I've seen before in some cases when
using the broken FFT library in the early 12.1 release. It can be fixed
for the serial mode lapw0 by adding -DFFTW3 or -DFFTW2 to FOPT and
linking to an fftw in R_LIBS.
22.03.2013 13:38, Mathrubutham Rajagopalan wrote:
There is no scf1 and output1 files after running lapw1
This means that lapw1 already does not work.
So, again,
1. Check the file in directory /home/raja/wien2k/ parallel_options
there should be like:
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
Dear Dr Gavin,
Thanks for your response As per 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 wrote:
Try
Does the file exist and have read access?
username at computername:~/Desktop$ cd
/opt/intel/composer_xe_2013.2.146/mkl/include/
username at computername:/opt/intel/composer_xe_2013.2.146/mkl/include$ ls
-l mkl_vml.fi
-- 1 root root 1373 Jan 25 06:10 mkl_vml.fi = File exists, but
can
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 options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -
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
It cannot calculate the fermi energy.
Check case.scf1
a) Something went wrong previously (wrong input, diverging scf) -- no
reasonable eigenvalues
b) Emax is too low in case.in1 (not enough eigenvalues)
c) change Fermi method (TEMPS 0.002 instead of TETRA in case.in2)
d) use more k-points
?
Dear all:
My program stopped at lapw2 and an error message was printed into
lapw2.error:
Error in LAPW2
?'FERMI' - EFERMI OUT OF ENERGY RANGE
?'FERMI' - STOP IN EFI
?'FERMI' - ENERGY OF LOWER BOUND :? -9.01157?
?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND??
You made an error initializing an mBJ calculation.
not at all
Please read the corresponding UG section carefully.
PLZ ..this is not the point
i think that i made a mistake in compiling wien2k ; I have used this option
in it:
O Compiler options:-w90 -FR -O3 -mp1 -w -prec_div -pad -align
N.B. I assume that the ... in your options is just because you shortened
the line in the email. Also, do you really have a 32 bit machine?
- yes, and yes
after adding -DFFTW3 in FOPT and compiling i got this errors:
ifort -w90 -FR -O3 -mp1 -w -prec_div -pad -align -DINTEL_VML -DFFTW3
-traceback
This may not be easy to fix since I suspect that the file fftw3.f03 is
setup for a 64 bit machine. For certain you have one problem:
Put -I/opt/local/fftw3/include at the beginning of your compile
options -- simplest is to edit the Makefile in SRC_lapw0. What you
currently have will pickup the
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
Dear Wien2k users,
I am running wien version 12 on a machine of type optiplex GX 520 with
operating system ubuntu, ifor compiler aaa and math
libraries mkl
I am running this case (ZnS.struct)
Title
F LATTICE,NONEQUIV.ATOMS: 2216_F-43m
MODE OF CALC=RELA unit=ang
10.339263 10.339263 10.339263
It complains about an empty zns-g.vrespsum which is necessary for
mBJ calculations.
You made an error initializing an mBJ calculation. Most likely you did
not generate case.inm_vresp file or did not run a PBE iteration after
that. Please read the corresponding UG section carefully.
Did you first run with standard PBE, then change case.in_vresp and finally
case.in0?
You should carefully follow the instructions for running mBJ, it is easy to
make a mistake in the sequence. I suspect this is what has happened, not
any problems with compilation/glib etc.
Dear expert,
im facing a problem during initialize calc.
my?compiling?have no error (in compile.msg) unless?weird?happen for lapw0-no
complex extracted, btw, i found in wien digest answered just ignore it.
here the output when i click dstart accordingly after follow the red box as
guide
Dear Wien2k users,
We trying to simulate the structure of a mixed alloy, after doing x
nnwe get the following error:
specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]
DSTMAX: 20.0
iix,iiy,iiz 2 2 3
NAMED ATOM:
Dear wien2k users
i am facing a problem when i try to calculate the elastic constants of
spinpolarized system
i get the following error when i run ./eos.job
eos___0.0
DSTART ENDS
7.402u 0.018s 0:07.39 100.2%0+0k 0+904io 0pf+0w
LAPW0 END
LAPW1 - Error
stop error
ERROR status in eos___0.0
You have at least tell us, which package you are using.
But my suspicion is that you have to edit eos.job (and also the other
jobs) and make them spin-polarized; i.e. exchange run_lapw by
runsp_lapw; add dstart -up/dn lines,
On 01/29/2013 10:11 AM, idris.09 idris wrote:
Dear wien2k
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Respected Prof. P. Blaha Sir and All wien2k users,
Wish you all a very happy new year 2013.
Respected Prof. P. Blaha Sir and All wien2k users,
Wish you all a very happy new
year 2013.
From last three days I am facing two issues with LSDA+U calculation on
rare earth compounds.
First one is with scf calculation I found flowing warning
on
On 01/02/2013 01:20 PM, SANJAY KUMAR SINGH wrote:
Respected Prof. P. Blaha Sir and All wien2k users,
Wish you all a very happy new year 2013.
From last three days I am facing two issues with LSDA+U calculation on
Dear Wien user
in wien12 compilation with ifort 11.1 073 and impi 4 in fedora 16 system;
i've found lot of error of libmkl not found.
ld: cannot find -libmkl_blas95.a
ld: cannot find -libmkl_lapack95.a
ld: cannot find -libmkl_cdft_core.a
ld: cannot find -libmkl_intel.a
ld: cannot find
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
Hi,
I'm running wien2k on a cluster. I set the lattice constants to be 10
Angstrom. And there are two atoms per unit cell. (Lattice constants are set
to be 10 Angstrom on purpose.) After many iterations, I got following error
message. Has anyone ever dealt with it? Thanks.
Error in LAPW1
Dear users,
can everybody will tell me the reason and how to remove the below error
Error in LAPW0
'LAPW0' - IORD .EQ. 0
thanking you
ajay
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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
Dear Wien2k users
I wanted to study the electronic structure of LaNi5H7 compound. I used
the experimental lattice constants and Wyckoff positions as start
point. To get the optimized lattice parameters, I set Rmt equal to
2.35, 1.8 and 0.9 (in a.u.) for La, Ni and H atoms, respectively. The
Increase the 1.00 enhancement factor in case.in0 to eg. 1.3
Am 07.11.2012 06:27, schrieb Mojtaba Zareii:
Dear Wien2k users
I wanted to study the electronic structure of LaNi5H7 compound. I used
the experimental lattice constants and Wyckoff positions as start
point. To get the optimized
hello Blaha sir and all wien users,
Can anybody tell me the reason for the following error and how to solve
that...(error while running x optic)
emin,emax,nbvalmax -5.003.00
creating ust
kmin,kmax -12 -12 -24 12
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
Dear Wien2k users,
I am trying to calculate the optical properties of MoWS2 multilayer thin
film. There is no error during scf and I have also computed DOS curves
without any error.
In *joint *program, I received the following error message:
opmat allocated with kkk,nbindex,ncol 14
Dear Prof. Blaha,
I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my
system did not converge with TETRA switch.
After scf convergence, Can I change TEMPS to TETRA?
On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
Did you runx
at zeus.theochem.tuwien.ac.at
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of alpa dashora
Sent: Monday, October 29, 2012 5:01 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in JOINT during optical property
Dear Prof. Blaha,
I have run x lapw2 -fermi with TEMPS switch
Yes, you have to change to TETRA. Only TETRA produces the necessary case.weight
file.
(Check the UG. if it is metallic, you should even switch off the
Bloechl-correction.)
Am 29.10.2012 10:01, schrieb alpa dashora:
Dear Prof. Blaha,
I have run x lapw2 -fermi with TEMPS switch (in case.in2
dear users,
please help me to solve the error in the lapw1 file, it reads as
Error in LAPW1
'SELECT' - no energy limits found for L= 1
'SELECT' - E-bottom -200.0 E-top -200.0
hw can i solve it
thanks in advance
Ajay
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:
Did you use expand_lapw during installation ?
This script should make links from lapw1para_lapw to lapw1para.
It could be that this fails in case that lapw1para is already present.
Check:
diff lapw1para lapw1para_lapw
that these files are identically !
Am 04.09.2012 21:08, schrieb
Dear Gavin,
I have downloaded wien2k_12.1. After 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
After extracting and expanding Wien2k, are the scripts in
cd $WIENROOT
If $WIENROOT is not set to the location of Wien2k 12.1, then the path in
your .bashrc may need to be changed to its location.
On 9/4/2012 8:33 AM, Yunguo Li wrote:
Dear Gavin,
I have downloaded wien2k_12.1. After
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 to the location of Wien2k 12.1, then the path in your
.bashrc may need to be changed to its location.
On
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
I'm not very familiar with batch systems. However, it seems like
run_lapw works, because it is on the current node with wien2k. The
sbatch probably tries to execute run_lapw on another node where wien2k
does not exist.
There are some differences in lapw2para_lapw between wien2k 11.1 and
You have to look into GaNCu.qtlup (which was generated by the lapw2 step)
or into the GaNCu.output2up file (very large).
Eventually, for large energies there are QTL-Bs and thus some partial charges
in this
file are printed with * or you find Nan.
Check if in this file some non-numerical
Dear Wien2k users and experts,
I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin
polarized scf calculation. My system is GaN with 32 atoms in a supercell.
I have a problem when plotting DOS.
I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the
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
Respected Wien2k Users,
Kindly see this error message and suggest me some solution. I am using wien2k
version 11 in Work station T7500 with 4 processors in parallel computation.
'JOINT' -? can't open unit: 23??
?'JOINT' -? filename:
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
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 PM
Subject: Re: [Wien] Error in (x joint) calculating optical properties.
Use Wien2k 12.1 with the fixes
PM
*Subject:* Re: [Wien] Error in (x joint) calculating optical
properties.
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
LDA.symmat_42
Best wishesMasood
From: Gavin Abo gsabo at crimson.ua.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, August 28, 2012 12:02 AM
Subject: Re: [Wien] Error in (x joint) calculating optical properties.
They should
I tried your Before_Initialize.struct.
My nn complains 2 times, but finally makes all 17 atoms non-equivalent.
With this modified struct file, sgroup works fine and also symmetry works fine
There is no symmetry except identity, P1 symmetry).
Alternatively one can use your struct file and sgroup
Dear Gavin,
I am also getting this message
ERROR: negative position in rstruc. Please report
for the structure I append below.
Could you give a hint what is the problem and what should I fix to get
rid of it? I am using version 12.1.
Thanks!
Kateryna Foyevtsova
blebleble
CXZ
at th.physik.uni-frankfurt.de]
Gesendet: Freitag, 10. August 2012 10:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ERROR: negative position
Dear Gavin,
I am also getting this message
ERROR: negative position in rstruc. Please report
for the structure I append below.
Could you give a hint what
at
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Kateryna Foyevtsova
[foyevtsova at th.physik.uni-frankfurt.de]
Gesendet: Freitag, 10. August 2012 10:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ERROR: negative position
Dear Gavin,
I am also getting this message
ERROR: negative
2012 10:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ERROR: negative position
Dear Gavin,
I am also getting this message
ERROR: negative position in rstruc. Please report
for the structure I append below.
Could you give a hint what is the problem and what should
Hi dear Prof. Blaha
I want to simulate the LaNi4.5Sn0.5H2.5 compound.
To do this, first I created the Struct file (case.struct) for LaNi5
compound and then used supercell prog to substitute Ni by Sn
(sepercell 1*1*2).
Then I wanted to put hydrogen atoms into the lattice structure
created from
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
Dear Wien2k Users, Mr. Abo and Prof. Blaha,
I have edited my .machines file with the correct cpu name. My new .machines
file is as follows:
granularity:1
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
1:arya:2
extrafine:1
lapw0: arya:2 arya:2
After run_lapw -p: it gives the
First: If you are unexperienced in computing, why would you use mpi at all.
Try the k-point parallel version first.
.machines:
1:arya
1:arya
1:arya
no lapw0 line !!
Am 30.07.2012 08:58, schrieb alpa dashora:
Dear Wien2k Users, Mr. Abo and Prof. Blaha,
I have edited my .machines file
Dear Prof. Blaha, Prof. Marks and All Wien2k users,
Thank you very much for reply. I have given the more detail of my system as
you required:
1. What kind of system do you have ??
We have HP ProLiant DL380 G7 (8 servers) with 2 processors each. So we
have 16 processors and the total memory
How should I know the correct name of your computer ???
When you login to the machine, what are you using ??? Most likely, this will be
the correct name.
If it is a shared memory machine you should use the same name for all
processes.
Am 26.07.2012 19:45, schrieb alpa dashora:
Dear Prof.
Dear Wien2k Users and Prof. Marks,
Thankyou very much for your reply. I am giving more information.
Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes.
mkl library: 10.0.1.014
openmpi: 1.3
fftw: 2.1.5
My OPTION file is as follows:
current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80
I think you may have misunderstood how Wien2k works in parallel. It uses IP
addresses or names, and I suspect that with your cpu1 you are trying to
send to the 1st core but I may be wrong. Is there a physical machine called
cpu1? Can you, from a terminal, do ssh cpu1?
---
You seem to have several errors in your basic installation:
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
[arya:01254] filem:rsh: copy(): Error: File type unknown
rsh ??? What did you specify in siteconfig when configuring the parallel
environment ???
shared memory or non-shared memory ??
Dear Wien2k Users,
I recently installed Wien2k with openmpi on 16 processor server.
Installation was completed without any compilation error. While running the
run_lapw -p command, I received the following error:
You probably have an incorrect MPIRUN environmental parameter. You have not
provided enough information, and need to do a bit more analysis yourself.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
Dear Wien2k Users and Developers,
I have installed Wien2k 11.1 on an Intel xeon processor based hp machine
with linux redhat 6 and used noncommercial version of fortran+ mkl compiler
l_fcompxe_intel64_2011.11.339.
But during the scf cycle it shows the following error:
LAPW0 END
LAPW1 END
Subject: [Wien] Error during scf cycle
Dear Wien2k Users and Developers,
I have installed Wien2k 11.1 on an Intel xeon processor based hp machine with
linux redhat 6 and used noncommercial version of fortran+ mkl compiler
l_fcompxe_intel64_2011.11.339.
But during the scf cycle it shows
Hello !
I used the supercell 2*21. and have two questions:
1) the dopant atom take a 0. 0 value ,by default, for R0!!! but when
I changed its value to .0001 or 0.5 , the execution of nn has
failed.What can i do
2) Besides, when i executed the nn file i have a error . They
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
case.struct is a formatted file: every digit should be at the right
place. Probably you have an extra space or so in the line with RMT for
atom 5, which makes the RMT-value of your atom 5 to become an unreadable
object (Not A Numerical quantity) for nn.
Stefaan
On 4/07/2012 18:01, ben
Dear wien2k users and developers,
I have installed wien2k 11.1 using intel fortran composer? xe update 3. I have
succesfully run the scf of?TiC. When I tried to?plot the bandstructure,?an
error occured?while calculation x irrep.
forrtl: severe (408): fort: (2): Subscript #1 of the
array EE has
Thank sir for your help but i have already error when execute run_lapw:
?LAPW0 END
?forrtl: severe (71): integer divide by zero
?
?Stack trace terminated abnormally.
?
??? stop error
?
BOUTAIBA Farouk
University of Science and Technology
of Oran
Tel:00213555497982
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
Abo [gsabo at
crimson.ua.edu]
Gesendet: Dienstag, 26. Juni 2012 15:35
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] error in calculation with wien2k
Try changing your options to:
current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/9.1.023/lib/em64t -i-static -Bstatic
-lguide -L/lib64 -Bdynamic
Dear wien2k user;
after instalation of wien2k code,I am getting following error while running x
nn:
error while loading shared libraries: libguide.so: cannot open shared object
file: No such file or directory
0.000u 0.000s 0:00.00 0.0%? 0+0k 0+0io 0pf+0w
error: command?? /root/wien/nn
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:
Dear
WIEN2k users and developers, I tried to calculate ZrO2 in my newly installed
wien2k 11.
I might have missed something which is not known to me. Which results in the
following error message:
?Calculating ZrO2 in /home/james/ZrO2
on localhost.localdomain with PID 8865
using WIEN2k_11.1
Hi,
I am a new user of Wien2k. I am trying to run some calculations in wien2k
11.1 but I got following error message in LAPW1 in the first cycle.
'INILPW' - can't open unit:
10
'INILPW' -filename:
/test.vectorup
'INILPW' - status: unknown form:
unformatted
'LAPW1' -
You defined the SCRATCH variable in a wrong way. It should be ./, not just
/
correct it in your .bashrc file and logout/login again (kill w2web and restart
it again).
Am 31.05.2012 14:31, schrieb Reza Mahani:
Hi,
I am a new user of Wien2k. I am trying to run some calculations in wien2k
Hello
Thank you for your response
But iso want to khnow what means TEMP?? , i searched in wien's guide but i
don't found its signification
To solve my problem , i try to replace TETRA by TEMP in in2c.file
(mentioned below) .This's right??? and this is what you want to say ??
can you help me
From: tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, May 10, 2012 9:52 PM
Subject: Re: [Wien] Error in Lapw1 using mBJ
When does it occur? Directly at the 1st
Dear Wien2k users,
I am performing AFM calculations using the spin-polarized method
(without using the symmetry operation) and the scf cycles converge without
error. Now after saving the scf file, when I initiated with the DOS
calculations in parallel mode, I got following error given below.
You did not add the -p switch to x lapw2 -so -qtl -up -p
Am 10.05.2012 04:40, schrieb Madhav Ghimire:
Dear Wien2k users,
I am performing AFM calculations using the spin-polarized method
(without using the symmetry operation) and the scf cycles converge without
error. Now after
Dear Users
I am having problem in executing a file with mBJ. Fallowing error comes in
Lapw1. Kindly guide me how to correct this error
Error in LAPW1
?'SELECT' - no energy limits found for L= 0???
?'SELECT' - E-bottom -200.0?? E-top -200.0???
Thank you
When does it occur? Directly at the 1st iteration or later?
On Thu, 10 May 2012, Masood Yousaf wrote:
Dear Users
I am having problem in executing a file with mBJ. Fallowing error comes in
Lapw1. Kindly guide me how to correct this error
Error in LAPW1
?'SELECT' - no energy limits
at theochem.tuwien.ac.at
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, May 10, 2012 9:52 PM
Subject: Re: [Wien] Error in Lapw1 using mBJ
When does it occur? Directly at the 1st iteration or later?
On Thu, 10 May 2012, Masood Yousaf wrote:
Dear Users
I
Respected Prof. Mark and Wien2k users
In my calculations mBJ-GGA was successfully executed after that I get this
error in first step of band gap calulation i,e.x lapw1 -band
Error in LAPW1
?'INILPW' -
Invalid k-point file on unit?? 4??
?'LAPW1' - INILPW
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