You also need a cc compiler, gcc will do, it needs to be set during site_config.
On Mon, Mar 23, 2015 at 2:43 PM, farouk boutaiba boutaib...@yahoo.fr wrote:
Dear Members
I am trying to install Wien2k version 2010 in Intel based PC (intel i5), I
have install intel ifort compiler successfully.
Thanks sir for your help, but i have added gfortran in linux package before
compilation of wien2k and i have specified in site-config my compilator ifort
and gcc, i still have error after doing that.the error is:ifort: error #10236:
File not found: 'cputim.o'ifort: error #10236: File not
Look at the compile.msg file in SRC_lapw0 with a text editor. It will
probably contain additional error information on why your gcc failed to
compile the C source code into the object files (cputim.o and W2kutils.o).
Also, I suggest that you download and install the current WIEN2k
version.
Dear Ellias,
I have a doubt thet my mail is sent or not. I am
sending you again. I am facing following problem
My case is subdir_final.
I am able to produce the following
*write_wplotdef subdir_final*
*write_wplotin subdir_final*
Another relevant information: when performing a sequential calculation
for a previously problematic K-grid (parallel execution), OPTIC works
without any error.
All the best,
Luis
___
Wien mailing list
The w2web and change.cgi files look fine. The solution to that error
before was to install fresh WIEN2k again (in particular, SRC_w2web),
because something in SRC_w2web was broken [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10981.html
].
Also, it is recommended to get
]
Gesendet: Freitag, 9. Januar 2015 07:02
An: Wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Error in compiling mpi-parallel version
Dear all,
Recently, I am trying to do a calculation with a supercell of about 100 atoms.
Previously I have tried to do it with k-point parallelizatoin but it failed due
First, the latest WIEN2k version (14.2) removed some bugs in 14.1 [
http://www.wien2k.at/reg_user/updates/ ]; so it is quite recommended to
not use 14.1.
Second, the error you are getting might be because the fftw3-mpi.f03 in
SRC_lapw0 is probably still for version 3.3.2 of fftw3. There are
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo
[gs...@crimson.ua.edu]
Gesendet: Freitag, 9. Januar 2015 09:16
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Error in compiling mpi-parallel version
Dear all,
Recently, I am trying to do a calculation with a supercell of about 100
atoms. Previously I have tried to do it with k-point parallelizatoin but it
failed due to insufficient virtual memory. So instead I am moving to the
mpi parallelization.
I tried to compile the lapw0 program first
The default energy convergence criteria value for runsp_lapw should be
the same as for run_lapw, which is 0.0001 Ry as given on page 60 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. However, if
you are concerned about what it is, you can specify what
Thank you Mr Gavin for all the information
I repeated the calculation and i have found the samr results:
algerien1970@algerien1970-Dell:~$ F_eff.pl
eV = 4.69830736495689
F_eff = 0.34531143355 Ry = 4.69830736495689 eV
0.438 - F_eff = 0.092688566445 Ry
Best regards
--
Mr: A.Reggad
Thank you Mr Gavin for your reply and especially for your interesting to my
questions.
I have fixed the error and there was a problem in the structure file. Now
every thing is ok but i didn't find the same results as in the paper of
Madsen and novak.
My results are as follows:
1/ First result
Probably, you cannot get the 'same' result (just something close to it).
Madsen and Novak got F_eff = 0.438 Ry [
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf ]. However,
keep in mind that they wrote this document in 2007, so the calculation
was likely with a WIEN2k version 7 or 8
@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error while running +/- 0.5e calculation
Probably, you cannot get the 'same' result (just something close to it).
Madsen and Novak got F_eff = 0.438 Ry [
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf ]. However, keep in
mind that they wrote this document in 2007
, I used RKmax=5 with a single k-point.
Jianxin
From: Gavin Abo gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Date: Sunday, January 4, 2015 9:55 AM
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien
Dear wien2k users
I have found this mail send by
Yurko Natanzon
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=from:%22Yurko+Natanzon%22
Wed,
18 Jun 2008 20:34:21 +0200
http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.atq=date:20080618
but i didn't find
See the description for NO ENERGY LIMITS FOUND IN SELECT in section
12 Trouble shooting of the WIEN2k usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. As it says,
the SELECT error has probably happened because your input is not ok
(like the input files case.struct and
: Sat Dec 20 15:32:38 CET 2014
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error while compiling lapw0_mpi
Not sure about this problem, but:
Did you compile fftw (and openmpi) with cc or icc ??
Am 20.12.2014 um 11:05 schrieb Pascal Boulet:
Dear
From: Peter Blaha pbl...@theochem.tuwien.ac.at
Sent: Sat Dec 20 15:32:38 CET 2014
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error while compiling lapw0_mpi
Not sure about this problem, but:
Did you compile fftw
,Dear all
I calculated the band strucure and DOS of two half Heusler compounds(
LuPdBi ,ScPdBi). There wasnt any problem about these calculations in
present of spin orbit interaction.For optical properties I calulated x lapw
2 -fermi -so and this step was without any error but, in x optic -so
/I calculated x lapw 2 -fermi -so and this step was without any error/
= Seems to be a non-parallel calculation (no -p).
So your optic step likely needs to be non-parallel (x optic -so). If
that is not the cause of the error, then it might be due to a wrong
case.inop or case.vectorso file [
Hello,I tried to calculate the ground state energy of a metallic system. but
the SCF stopped at LAPW2 with a errors message:
Error inLAPW2
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -9.35915
'FERMI' -
Summary of possible causes and solutions:
a) Something went wrong previously (wrong input, diverging scf) -- no
reasonable eigenvalues
-
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html
b) NUME is too small. Increase NUME and recompile. Also, check about
After completion of SCF when do inilization in terminal for magnetic
material, what command we should do below like -up or etc. when I give the
command -up and select the spinpolarization, command not found appeared as
shown below and after running error in lapw1 occur. for magnetic material
what
In order for you to answer that, you have to know what the magnetic
material is (Fe, NiO, NiFe, ...) and what 'initial' spin configuration
it has (ferromagnetic, antiferromagnetic, ...). The -ask is usually
chosen, since it allows for the specification of any linear
configuration (note:
Dear Prof.Peter Blaha, *Gavin Abo * and all
As you all know from my previous mails, I am trying to calculate optical
properties of HgI2 and a lead based compound. Based on your suggestions I
did calculations for HgI2. With out RLO's I did the optical properties
calculation with inclusion of spin
Dear Prof.Peter Blaha, *Gavin Abo * and all
As you all know from my previous mails, I am trying to calculate optical
properties of HgI2 and a lead based compound. Based on your suggestions I
did calculations for HgI2. With out RLO's I did the optical properties
calculation with inclusion of spin
In your email, you can see 76 outmat.f. If you check line 76 in the
file SRC_optic/outmat.f of WIEN2k 14.1, you can see that the line is:
N4=NIN(NB1+1,NB2)
On line 42 in SRC_optic/modules.frc, it looks like the NIN array is
defined as:
integer,allocatable :: NIN(:,:)
It is an allocatable,
I don't think that adding an allocate statement is correct. In fact it
should lead to an error when running the code, as NIN() is already
allocated in sph-UP.frc.
Maybe you case.inop file is wrong, (emin/emax), or you do not have a
good case.vectorso file.
Am 30.09.2014 00:10, schrieb Gavin
Dear Prof.Peter Blaha
Thank you very much for your quick response...
I fallowed the suggestion that you have given...my problem calculation
of DOS with inclusion of spin orbit interaction solved but optical
properties calculation with spin orbit interaction giving the
fallowing error...
when I
No this sequence is not correct, although it does not explain the error
after optic -so
The correct sequence is (as you can see with w2web (except the lapwso
step, which will only be supported in the next release):
1. x kgen
2. x lapw1
3. x lapwso
x lapw2 -fermi -so
x optic -so
I'm not sure, but I'm thinking that error might be caused by trying to
do a spin-orbit optic calculation with RLOs. Do you have any RLOs in
case.inso, because the optic package does not work with relativistic
local orbitals (RLOs) [ http://www.wien2k.at/reg_user/limitations/ ].
On 9/25/2014
Dear all
I calculated DOS for a lead based compound with the inclusion of spin orbit
interaction successfully by doing the fallowing steps
1. x kgen
2. x lapw1
3. x lapw2 -qtl -so -p
4. x tetra -so -p
Then after I am trying to calculate optical properties of a Pb based
compound with inclusion
The calculation of properties including spin-orbit cannot be done in w2web.
Your DOS was calculated with the old (scf) k-mesh, not the new one.
You need a step x lapwso between your steps 2) and 3)
Am 23.09.2014 06:28, schrieb NARSIMHA RAO:
Dear all
I calculated DOS for a lead based
Thanks for the kind instruction. I already fixed the structure problem, and
it seems fine right now after initialization. But when I tried to run the
SCF, I encountered another problem with error file like this:
Error in LAPW1
'INILPW' - can't open unit: 18
'INILPW' -filename:
Hi all,
*I encountered a problem while I run the initialization process for LiCoO2
structure through w2web.*
*Here is my structure file:*
LiCoO2
R LATTICE,NONEQUIV.ATOMS: 3166_R-3m
MODE OF CALC=RELA unit=ang
5.310133 5.310133 26.550663 90.00 90.00120.00
ATOM -1:
Your structure is wrong, the lattice constants are always in au. Hence your
RMT's are anomalously small and everything has gone wrong;.
On Sun, Aug 24, 2014 at 12:01 PM, Minghao Zhang miz...@eng.ucsd.edu wrote:
Hi all,
*I encountered a problem while I run the initialization process for
My structure unit is indeed au although it read in ang in the structure
file. I think this is a common situation when we use the w2web interface to
generate the struct.file. There has to be other problem.
Check this link from wien2k site for the unit information:
No, look at your RMT, they are a factor of two too small.
On Aug 24, 2014 12:23 PM, Minghao Zhang miz...@eng.ucsd.edu wrote:
My structure unit is indeed au although it read in ang in the structure
file. I think this is a common situation when we use the w2web interface to
generate the
Looks to me that your atomic positions are in the hexagonal setting,
when they need to be in the rhombohedral setting
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html]
and your hexagonal lattice constants seem fine.
On 8/24/2014 11:01 AM, Minghao Zhang wrote:
Hi
Dear Professor and all users,
I just installed the WIEN2K package and everything seems fine when I tried
to run the example TiC through w2web except the error in lapw1 like
following:
start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)
cycle 1 (Tue Aug 19 20:45:48
It seems that you have units set to Angstroms (unit=ang), but the
actual values are in Bohr (8.178738 Ang would be too much).
Oleg
On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang miz...@eng.ucsd.edu wrote:
Dear Professor and all users,
I just installed the WIEN2K package and everything seems
As a reminder, lattice constants in the case.struct file are always in
bohr. The unit=ang' is only used by w2web, which is a flag that tells
the program if the value should be converted or not for display in
StructGen.
As it says, the problem is that it cannot open the TiC.vector file in
the directory '/work/02212/miz016/WIEN2K/data/scratch/'. The problem
might with how you defined SCRATCH, probably you should set it to use
the current case directory
Dear All,
I ran into troubles when tried to calculate the NMR chemical shift. I used
sodium chloride (NaCl) as a test. The scf finished nicely (in parallel mode),
but when I did x_nmr_lapw -p (after x_nmr_lapw -mode in1 -focus Na) I got
errors. The errors occur after the lapw2 run of the
Dear wienkusers
I am trying to calculate the transport properties of Fe2MnCrSi
compound. While executing BoltzTrap I encounter some error like error
in factorization. May I kindly know how to solve this problem.
With regards
DP Rai
India
___
Maybe the BoltzTraP interpolation scheme (src/fite4.F90) has failed
because your k-mesh is too course. You could try increasing the number
of k-points to create a fine k-mesh (x kgen) followed by regenerating
case.energy[up/dn] (x lapw1 [-up/-dn])
Dear wien users
I am doing spin polarized electronic calculations
of GdCd compound.
After structure generation when i am running SCF cycle then i got the
following error
Error in LAPW1
'SELECT' - no energy limits found for atom 1 L=
0
'SELECT' - E-bottom
Dear all,
It seems I encountered LAPW2 problems whenever I run run_lapw or
x_nmr_lapw, I listed the error messages as below, could you please help me
out? Thank you in advance!
1. error message after running x_nmr_lapw:
1 symmetry operations without inversion
NUMBER OF
BTW If you want to silence this, just change csh to tcsh at first line
of scripts which call hup (like runsp_lapw) as it is not defined in csh.
Most modern systems (like linux) symlink csh to tcsh alredy.
But as stated before this is harmless.
Just wondering if scripts could be changed to tcsh by
Dear Wien2k Users,
After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50
I get hup: Command not found. error.
Please, can you help me?
--
Hüsnü Kara
Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
I think that this error has no effect on your calculation,that's what they
told me before
2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com:
Dear Wien2k Users,
After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50
I get hup: Command not found. error.
Please, can you
Ok. Thank you
With Regards,
3 Haz 2014 15:37 tarihinde Brahim ABRAIME b.abra...@gmail.com yazdı:
I think that this error has no effect on your calculation,that's what they
told me before
2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com:
Dear Wien2k Users,
After this command:
Dear Developers and users,
I am working on a monoclinic structure with space group C2/m (12),
although this space group is not supported in the structgen on w2web
interface I managed to convert it properly by hand and started the
initialization though in the 18th phase of the initialization I
That can happen if you did not run x lstart or there can be an earlier
problem (typically, from an improper case.inst or case.struct) such that
the running of x lstart is unsuccessful
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07603.html].
On 6/1/2014 6:54 PM, Farshad
Dear users,
I try to run a calculation of Rhombohedral structure for BiFeO3 with R3C
space group, i specify the positions of the atoms in my structure, but i
find a mistake of positions *Does not coincide with space group chosen*.
Your find below the structure of BiFeO3.
Can some one help me
In StructGen of w2web, why have you select spacegroup F instead of 161_R3c?
Why are you using the rhombohedral lattice parameters (a=b=c=5.63 ang,
alpha=beta=gamma=59.99 deg) when you should be using the hexagonal ones
(a=b=5.6291 ang, c=13.7917 ang, alpha=beta=90 deg, gamma=120 deg)
Dear wien2k users
I am calculating the transport properties of magnetic system Fe2MnCrSi
(spin polarized system).
wHile running I have encountered the follwing error
error in factorization
May I kindly know the solution. My case..intrans file is like this
WIEN # Format of
Dear wien2k users
I am trying to calculate the transport properties of Fe2MnCrSi
compound. While executing BoltzTrap I encounter some error like error
in factorization. May I kindly know how to solve this problem.
With regards
DP Rai
India
___
There is a discussion by VASP users of Boltztrap that the error can be
caused by the use of repeated k-points
[http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.9660.20].
So the error with Wien2k might be the same; that there may be repeated
k-points in case.klist_band that need
Dear Wien Users,
I try to get spin-polarized calculation including spin-orbit. Firstly I got
regular structure and Initialization. Then I got SCF cycle screen, I
clicked on spin polarized and spin-orbit box. I started the SCF cycle. I
got initialization of spin-orbit calculations page.
*--edit
As mentioned previously, initso_lapw of w2web is not so user friendly
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10519.html].
If you run initso_lapw in a terminal, it will try to 'automatically'
create the case.inso file for you. However, as you have seen in w2web,
you
Dear Wien2k users and Prof. Blaha,
For my given structure, i had run the SCF calculation which was converged.
Later, the calculations are saved using save_lapw and then tried to do
DOS calculations.
I got an error while running the command *x lapw2 -up -qtl -c *which is
given as below.
Dear Ch. Venkatesh,
You can see that the error comes from the fort.20 file which is not found by
lapw2. So, the first thing you can do is to look in lapw2.def to which file
fort.20 corresponds to. Then you should be able to solve your problem.
HTH
Pascal
venkatesh chandragiri
Dear Pascal,
thanks for your prompt reply. The file.20 indicate the case.struct of the
system. The folder in which i am doing calculation contains this
case.struct file. But after running the command *x lapw2 -up -qtl -c , *the
uplapw2.def file does not contain any information other than the a
Well, I expected your struct file would be missing. But if it is not the case,
then I do not know. Sorry...
venkatesh chandragiri venkyphysicsi...@gmail.com wrote:Dear Pascal,
thanks for your prompt reply. The file.20 indicate the case.struct of the
system. The folder in which i am doing
Run program lapw1 before running lapw2， maybe lapw2 will work correctly.
Best wishes!
frfan.m...@gmail.com
Department of physics
Fudan University
Shanghai,China
From: Pascal BOULET
Date: 2014-05-03 23:14
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] error while calculating DOS
You should check for ghoststate:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08960.html
You can try adjusting RMT or energy parameters:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09842.html
http://www.wien2k.at/reg_user/faq/qtlb.html
If starting
Dear users
During SCF calculation of La2CrCoO6 I got the error
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
** testerror: Error in Parallel LAPW2
How to deal with this? Help me please.
regards___
Wien mailing list
Dear wien2kusers
I'm learning wien2k for calculating electronic property, I wan to know what's
the error bar for calculating Energy in the wien2k code?
Thank you in advance
Best regards___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear Sahra Sahraii
the difference between your calculated and experimental values depends
on the exchange-correlation functional you use. When using PBE, for
example, it is about 0.01 eV/atom for energy differences between
chemically and structurally similar compounds, 0.03 eV/atom for
Sir,
I have checked case.dmatup and case.dmatdn.case.dmatup is written
while case.dmatdn empty* also case.dmatdn_old is also empty as the
problem occured at the first iteration when we restarted the calculation
after a crash.however the calculation was restarted as that crash
x lapdwm -dn -c# I hope, these are just typos and you ran the
correct command. (lapwdm)
Again, you have to look into all files/messages created by such a step.
It is impossible that the dmatdn file is empty WITHOUT any informative
message.
Eventually, you do not have case.vectordn
I don't think that non-collinear magnetism is very important for your
structure optimization.
Most likely there is either a problem with your computer (NFS,...) or
the calculation has diverged (happens very rarely with the new mixer.
You need to check yourself for more hints of the problem.
Sir,
I have not found any error message either in case.scforb or
case.outputorb file.also there is no non-empty error filehowever
after executing x orb -up in the command line the following error appears:
forrtl: severe (24): end-of-file during read, unit 9, file
So please: read the message.
It says that end-of-file is reached on case.dmatdn
This means that this file is ether missing or incomplete.
ls -alsrt *dmat*
gives you a list of all dmat-files including size and the date when
it was created.
Compare case.dmatdn with dmatup.
These 2 files
Dear WIEN2k,
I did the SO in my calculation, but there is an error :
Calculating CoS2 in /home/llh1/WIEN2k/CoS2
on localhost.localdomain with PID 24045 using WIEN2k_11.1 (Release 14/6/2011)
in /home/llh1/wien start (Wed Apr 9 10:39:34 CST 2014) with lapw0
(40/99 to go) cycle
Did you run initso_lapw following the instruction given by the
users-guide before you started your calculations?
? 2014/4/9 14:14, ??? ??:
Dear WIEN2k,
I did the SO in my calculation, but there is an error :
Calculating CoS2 in /home/llh1/WIEN2k/CoS2
on localhost.localdomain with PID
This might be due to the blocksize problem. An important fix for
blocksize was applied to SRC_lapw1 in Wien2k 12.1
[http://www.wien2k.at/reg_user/updates/]. As you can see in your
dayfile, lapwso comes right after lapw1. Some other fixes have also been
made to initso_lapw and SRC_lapwso for SO
Dear wien2k users,
We are doing a simulation study of a spinel ferrite having 56
atoms/cell. This ferrite exhibit non-colinear magnetism. However, as a
first approximation we have simulated it in usual version of wien2k with
colinear magnetism.
Our study showed, that even without structural
it says: lapw1 not found and fixerror_lapw not found, but it
can run lapw0.
This indicates that the installation of WIEN2k is basically ok, but the
parallelization does not work. See:
Warning: Permanently added 'c559-803,129.114.91.5' (RSA) to the list of
known hosts.
I don't know
Dear users,
I am trying to run WIEN2k in a bash environment. My job script is shown
below.
#!/bin/bash -f
#SBATCH -J test1
#SBATCH -o test1.o%j
#SBATCH -N 2
#SBATCH -n 16
#SBATCH -p normal
#SBATCH -t 2:00:00
rm -fr .machines
scontrol show hostnames $SLURM_JOB_NODELIST | sort -u machh
sed -e
Thank you Gavin. In spite of my search on the mailing-list I didn't manage to
spot the answer.
Regards
Pascal
Gavin Abo gs...@crimson.ua.edu wrote:The problem that you are seeing for
your spin polarized case is probably the same as was previously
reported for a non-spin
Dear all,
I am facing a problem while performing an EXX calculation. I have
followed the manual section 4.5.8 so I think the input files are OK. The
problem arises when starting the HF calculation. The case.vectorhfup_old
file is not found.
In my configuration, the calculations are
Looking into a definition file can help to narrow down the problem:
$ echo $SCRATCH
$ cat lapw1.def
$ cat hf.def
in *def files you should see the vector files appended with a path to
scratch.
Oleg
On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.frwrote:
Dear all,
I
Dear Oleg,
Yes, you are right: the scratch path is appended. So I do not understand what's
going on. I'm going to set the scratch directory as the working directory.
Thank you
Pascal
Oleg Rubel oru...@lakeheadu.ca wrote:Looking into a definition file can help
to narrow down the problem:
$
The problem that you are seeing for your spin polarized case is probably
the same as was previously reported for a non-spin polarized case:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html
On 4/1/2014 1:03 PM, Pascal BOULET wrote:
Dear Oleg,
Yes, you are right:
Did you run x_nmr -mode in1first ?
Such messages may occur when you did not calculate all eigenvalues
but only up to a certain Emax.
Am 28.03.2014 02:26, schrieb Robert Laskowski:
Hi,
I do not think you can ignore this. 3 parameter in ZGEMM is the size of the
matrix which
can be
Dear all,
I run nmr calcualtions for a borate mineral of probertite using the latest
version of NMR module, however, I encoutered the following error message
although I still got the NMR integration results. I am wondering if I can
ignore these error messages, or I should fix it and run nmr
Hi,
I do not think you can ignore this. 3 parameter in ZGEMM is the size of the
matrix which
can be vector size or number of eigenvalues. And this should be correct. Check
the energy files in nm_xxx
subdirectories.
regards
Robert
On 27 March 2014 AM 3:53:19 Bing Zhou wrote:
Dear all,
I
*Dear wien2k developers and users:
**I encountered a problem while trying LSDA+U calculation. The system is
** Gd, and I want to apply orbital potential to d electrons *
*after lapw in scf 1st cycle i v got this erreor *
*error in vorbup.*
*no other thing to sais so pl help*
*i ll send y
The message error in vorbup. is similar to Error in Vorb, so
something might be wrong with your case.inorb or case.indm(c) file
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012272.html].
On 3/26/2014 10:31 AM, mouhamed mahdi wrote:
/Dear wien2k developers and users:
// I
Hi,
I encountered the following error after generating a new klist:
At line 968 of file mixer.F (unit = 22, file = 'svo.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF
marker, possibly use REWIND or BACKSPACE
The klist changed in the course of ‘initso’.
After I
I guess it is a spin-polarized case and SO has reduced symmetry (either
more non-equivalent atoms or at least less symmetry and thus more
K-vector stars).
In principle, symmetso is supposed to handle this situation, but I've
heared before that it does not work in all cases.
(or did you
Approximately, the Fermi energy must be about -0.056 Ry in correct
conditions, but I obtain -0.088 Ry.
The arbitrariness of Ef is dicussed in FAQ:
http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html
I would suggest not to be concerned about the value of Ef at all, as long
as the band
Hello Professor
I am running wien version 2009 and 2013 on Centos 5.6 operating system
and ifort 11.1 compiler.
My purpose is calculating electronic and optical properties of graphene,
My structure details are:
a= b= 2.46, c=10, space group =H, alpha=beta=90 and gamma=120
C1=0.333, 0.666, 0.5
On Wed, Feb 26, 2014 at 03:18:06PM -0500, Farshad Nejadsattari wrote:
Dear Wien2k users and Developers,
I am working on the compound FeNiSn and when I try to plot the electron
density for spin up, at the x lapw -up stage I receive this error:
The route of examining the density, the
Dear Developers and Users,
We are trying to improve our calculation by using MBJ potential. Electron
charge density finished successfully,as we run x lapw2 -qtl for DOS this error
appears.
forrtl: severe (24): end-of-file during read, unit 10, file
/root/WIEN2k/mbj/./mbj.vector
Image
Wien2k will by default always use the smallest possible unit cell.
Eg. for a fcc Cu cell (F -attice), you have only one atom (0,0,0), but if you
want to run this in a simple cubic lattice (P lattice, identical lattice
parameters),
you would have 4 atoms (+(0.5,0.5,0) and permutations).
However,
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