No, those are errors that you should address. The vec2old_lapw error
should be resolved first, because it might be causing the unmatched error.
Usually, the vec2old_lapw: Command not found occurs because tcsh is
not installed. Though, it could also happen if the Linux environment
cannot
It looks like it is reading the XMCD line in case.inop just fine,
because I see XMCD selected for atom 1 L23 in the output
below for x optic.
As it says in section 8.17 OPTIC (calculating optical properties) of
the WIEN2k 14.2 usersguide on page 164, the matrix elements for XMCD are
6, 2015 at 12:20 AM, Gavin Abo gs...@crimson.ua.edu
mailto:gs...@crimson.ua.edu wrote:
It is difficult to tell where the error is coming from. Can you
try running the scf with the verbose switch (-v)?
For example, in a terminal, try running one cycle:
csh -v $WIENROOT/run_lapw
WIEN2k-FAQ: How to set a good RKmax value?
http://www.wien2k.at/reg_user/faq/rkmax.html
On 6/9/2015 8:23 AM, Pascal Boulet wrote:
Hello,
Why do you set rkmax to such a small value (3)? My little experience
tells me that the larger rkmax the better the accuracy of the
calculation. The
The statement is not correct. See section 7.7.3 Input of the WIEN2k
14.2 usersguide (page 124) [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], where it says
that EF-esepermin is the start energy for the search and eseper0 is
the minimum gap width. It is known that there are
You can use the script parabolfit_lapw [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11268.html
]. Refer to the WIEN2k 14.2 usersguide (section 5.10.3
parabolfit_lapw) [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
On 6/24/2015 1:42 AM, Marzieh Gh wrote:
For example, if you have an existing folder containing calculation files
called TiC, enter TiC in the Create new session box in w2web and click
the Create button. Then, you can select the existing TiC folder in
w2web, which should reassign it a session ID. However, it is a good
idea to first
See slide 16 in the file at
http://www.wien2k.at/events/ws2008/talks/Blaha.pdf . In the figure, it
can be seen that small gaps are skipped in the search when the value of
E-separ0 (esepar0) is set slightly larger than small gaps, such that
E-separ (Energy to separate low and high
Below are reference links on H2 molecule calculations using WIEN2k:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html
It looks like natorb in the inorb file should be 6, but it is 2.
On 6/16/2015 10:24 PM, vishal jain wrote:
Dear All,
i found error during GGA+U Calculation for 2D structure of
Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the
needed procedure for GGA +U calculation for 2D
Did you add a source line for compilervars.sh to the .bashrc startup
file [ https://software.intel.com/en-us/node/510157 ]?
$ grep compilervars.sh ~/.bashrc
source /opt/intel/bin/compilervars.sh intel64 = If the compilervars.sh
line has been added, a line similar to this should be returned.
Dear Prof. Blaha,
Having just stop error (and Error in LAPW2DM) seems similar to
before [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09655.html
].
Perhaps, it would help in a future release to have an additional more
distinct error message generated in the standard
As the error indicates, there is a problem with the contents of the
c-mini.in0 file. Without seeing what is in c-mini.in0, it is hard to
know what is wrong.
The case.in0 format has changed between 13.1 and 14.2. The functionals
used to be specified with a number like 13 for PBE, but now
As far as I know, two methods are currently used to calculated U in
WIEN2k [
http://www.cms.tuwien.ac.at/media/uploads/cms/psi-presentations/Blaha.ppt (Slide
10) ]:
1) Fitting method: Adjust U until the desired results are obtained
(i.e., until the calculated results are matched to the
Yes, you can try decreasing the RMT, where it is recommended to use
setrmt (terminal) or set automatically RMT and continue editing
(w2web) [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07996.html
, http://www.wien2k.at/reg_user/faq/rmt.html ].
Or you might want to
See the README file in ElaStic_1.0.tar.gz at
http://exciting-code.org/elastic .
On 5/29/2015 9:23 AM, Abed Reg wrote:
Hello all the developpers of wien2k
I want to know how to use the package ElaStic 1.0 to calculate the
elastic properties within wien2k . As you know there is a tutorial to
1) Select GGA during init_lapw (or later by modifying case.in0) [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07478.html
]
As described in section 4.5.6 Orbital potentials on page 47 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
The environment variable [
http://en.wikipedia.org/wiki/Environment_variable ] ElaSticROOT needs to
contain the location path to where you have ElaStic. The ElaStic
program needs to know where it is located on your system, the
ElaSticROOT is used to tell the ElaStic program where you put it.
As described in section 4.5.6 Orbital potentials on page 47 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], non-magnetic
LDA+U calculations must be done spin-polarized (runsp_c_lapw -orb).
It looks like you ran x orb instead of x orb -up (or x orb
You can probably figure out how to use clmextrapol_lapw by looking at an
optimize.job script:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12205.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08291.html
How can we find electrical conductivity using boltzTraP while in output file we
receive s/ t ?
You can read the old post at
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09913.html
There is a small mistake in the post, it should be see Table II of
Asen-Palmer et al. PRB
Perhaps, someone with more experience using clmextrapol_lapw will
comment later. It is the weekend and in some places it may be a holiday
(Fourth of July weekend in the US).
Though, you can probably get the answer to your question through trial
and error. If you try the procedure and the
Did you read page 10 in efg2.pdf? The EFG information is outputted in
case.scf0 and case.output2:
/The EFG is calculated in the local coordinate system, and it is printed
(in case.scf0 and//
//case.output2) in this one as well as in its PAS (principal axis
system) with respect to//
//the
For studying elastic properties, there are several programs that you can
choose from.
a) ELAST: See section 8.5 ELAST (Elastic constants for cubic cases) on
page 141 in the WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]
b) IRelast: See section 8.8 IRelast
After you added and saved in .bashrc the line
export LC_NUMERIC=en_US
did you reload .bashrc in the bash terminal with
source ~/.bashrc
(or close and open a new bash terminal)
If you enter the terminal command: locale
Does it return in the output
LC_NUMERIC=en_US
Instead of export
Did you apply the source code fix to symmetso's clmchange.f of WIEN2k
14.2 and accept the new structure generated by symmetso during initso [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html
]?
There is clmchange.f at:
Szent-Gyorgi
On Jul 6, 2015 19:19, Gavin Abo gs...@crimson.ua.edu
mailto:gs...@crimson.ua.edu wrote:
Did you apply the source code fix to symmetso's clmchange.f of
WIEN2k 14.2 and accept the new structure generated by symmetso
during initso [
http://www.mail-archive.com/wien
EMCD calculations have been done using WIEN2k [1, 2].
[1] http://arxiv.org/abs/0704.1407v1
[2] http://www.chiraltem.physics.at/Workshop2_Rusz.pdf
On 5/25/2015 1:53 AM, Santu Baidya wrote:
Dear Prof. Blaha and wien2k users,
In userguide and in forum it is described that optic program can be
kgen.def OEF
-numk 500
OEF
kgen XML parse exception: unknown:1:1: syntax error
This show me the problem is in kgen.
Any clue?
Thanks in advance,
Nilton
2015-05-21 19:07 GMT-03:00 Gavin Abo gs...@crimson.ua.edu
mailto:gs...@crimson.ua.edu:
Regarding the error:
atpar_tmp_.F:(.text
, the
Makefile works very well on wien2k_10.1
2015-05-20 20:37 GMT-03:00 Gavin Abo gs...@crimson.ua.edu
mailto:gs...@crimson.ua.edu:
Sorry, there is a mistake in my previous post. The
-Wl,--end-group should go after libmkl_core.a. The corrected
settings are given below:
current:R_LIBS
After you edited case.inM, did you run x pairhess -copy as it mentions
in the post at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html
On 5/21/2015 9:19 AM, B Tankhilsaihan wrote:
Hello Dear Peter Blaha
I am running on WIEN2k_13.01 version
The purpose of my
X86_64-K1om-linux-ld = I think this is a linker for Intel Xeon Phi
coprocessors. As the error message says, it cannot find the
X86_64-K1om-linux-ld file. I guess that you have to install a redhat
package (I would expect that redhat support [
https://access.redhat.com/support/ ] would be able
Are you using WIEN2k 14.2 with the patch to clmchange.f [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12523.html,
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12595.html
]?
On 8/17/2015 2:39 AM, Avijeet Ray wrote:
Dear Wien2k community and Prof.
ferroelectric LiNbO3 (R spacegroup - 161 R3c) [
http://arxiv.org/abs/cond-mat/9902274v1 ]
Hexagonal Coordinates : Rhombohedral Coordinates*
Nb (0,0,0) : (0,0,0)
Li (0,0,0.28): (0.28,0.28,0.28)
O(0.049,0.346,0.067) :
are not consistent with space group
*From:* wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo
[gs...@crimson.ua.edu]
*Sent:* 29 June 2015 22:19
*To:* A Mailing list
I don't know everything about DFT+U+SO calculations, but I will try to
answer your questions. See below.
Dear users I am intended to perform FM+U+SOC calculation for
Ca2CoSiO7. The step that I understood to perform for such calculations
are:
1. run simple SCF with LDA using spin polarized
It might help if you mention specifically which atomic number you are
try to use.
Also, the error occurs when the struct file is read by what (StructGen,
lapw0, ...)? What is the exact error message given by the program?
You can specify elements to atomic number 103 in StructGen. If you
Read section 5.3 Structure optimization starting on page 69 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. If none of
the options does what you want, then you have do each structure change
manually or write your own script(s) to automate your
I run the volume optimization with that script but there is two question?
1- Did the lattice obtain from equation of state, optimized with both
degree of freedoms (lattice parameter and atomic position) ?
After running the script optimize.job containing min_lapw, you can try
getting the EOS
You might be interested in the concentration x study of Al1-xTix using
ATAT@WIEN2k [1,2]. Unfortunately, the amadm.unileoben.ac.at website that
hosted the ATAT@WIEN2k package at the link on the unsupported page [3]
was shutdown after the group moved. Although, you can still view some
of the
Yes, the WILL BE IMPLEMENTED message in your email seems to clearly
indicate that the more complicated group theory is still not implemented
in WIEN2k 14.2 [ http://www.wien2k.at/reg_user/limitations/ ].
For a non-spin polarized calculation with spin-orbit, I think you can
still find whether
You should be able to unsubscribe any time you want by using the link to
the webpage at the bottom of one of the mailing list emails (i.e.,
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ). The
Unsubscribe or edit options function on the webpage is not working for
you?
On 8/9/2015
You might want to try my patch (w2w_main.patch), which you can get at
https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2 (click
WIEN2k-Patches and Download ZIP)?
I think this will improve the error message in w2w.error from what you
got to:
'w2w' - can't open definition file w2w.def
It looks like the caret is pointing to the python as keyword.
What version of python are you using?
You can probably check with the following terminal command (of note, V
should be uppercase): python -V
It seems that python version 2.6 or newer is needed in order to
recognize the as keyword
. Your build may be incomplete.
where does it go wrong?
Thanks again
Patrik
From: *Gavin Abo* gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu
Date: Tue, Jul 21, 2015 at 5:34 PM
Subject: Re: [Wien] problem with w2w
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
mailto:wien
You might also want to search and read about .stop (to safely stop an
scf cycle before a time limit or scheduled interruption like a power
outage) and -s PROGRAM (to start from a previously good program step if
killed by a time limit or unscheduled interruption) in the WIEN2k
usersguide.
On
current:DPARALLEL:'-DParallel'
current:R_LIBS:-L/opt/intel/mkl/lib/mic -lmkl_lapack95_lp64
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -openmp -lpthread
We are eagerly awaiting fruitful responses.
Thanks in advance.
with regards,
On Tue, Jul 7, 2015 at 11:31 PM, Gavin Abo gs...@crimson.ua.edu
mailto:gs
The format of the xcrysden.klist file that you attached seems not fine.
It looks like you might have selected in the top menu of XCrySDen
Tools-k-path Selection and saved it in .kpf format.
You need to click the Generate k-mesh using XCrysden button in w2web
or select in the top menu of
R lattice spacegroups are specified in WIEN2k (using StructGen) with
mixed settings, where the lattice parameters (lattice constants and
angles) should be entered in the hexagonal setting while the
nonequivalent atomic positions should be entered in the rhombohedral
setting [1,2].
If you
Dear Gerhard and Shamik,
Ok, sorry, I did not think too much into it.
In siteconfig,
1) selected S specify a system and ILinux (Intel ifort compiler
(12.0 and later) + mkl )
2) selected O specify compiler options, BLAS and LAPACK, and it gave:
Recommended options for system linuxifc
Take the TiC calculation for example (TiC.tar.gz). In TiC.tar.gz, there
is the file "TiC.spaghetti_ene". In that file, you should see the lines:
bandindex: 5
...
0.0 0.0 0.0 1.20853 -12.4
...
bandindex: 6
...
0.0 0.0 0.0 1.20853
Dear Sir Gavin Abo
Thanks sir for your help.
Regards
Sikander
On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
Search the mailing list archive [
http://www.mail-archive.com/wien@ze
commad "file nn" in $WIENROOT and it gave me the
information about bit of nn.
nn: ELF 64-bit LSB executable, AMD x86-64, version 1 (SYSV), for
GNU/Linux 2.6.9, dynamically linked (uses shared libs), for GNU/Linux
2.6.9, not stripped
Bests
Fang
2015-10-27 15:33 GMT+08:00 Gav
That error usually happens if the w2w executable file is compiled on a
64 bit operating system, but then it is copied and ran on a 32 bit
operating system [
https://www.dartmouth.edu/~rc/classes/softdev_linux/32-64bit.html ].
You can probably use the Linux 'file' command [
See:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html
On 10/26/2015 9:19 AM, sikander Azam wrote:
Dear All
Please help me that how to solve the following problem
Error in LAPW2
'l2main' -
Search the mailing list archive [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ].
When E-bottom and E-top are both -200, that typically indicates that
something is likely wrong with the struct file [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html
Did you check the error files (cat *.error) [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12460.html
]? Is your case.inorb and case.indm(c) files okay [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10408.html
]?
On 10/21/2015 4:27 AM, sikander Azam
For XCrySDen, you should be able to save the 3D density as an xsf file
[1-3]. You should be able to change the Norm. Flag in XCrySDen from
valence (VAL) to total (TOT) [4].
If you use wien2venus.py:
If you run "wien2venus.py -h" in a terminal, it should show you that the
-S flag is needed
If you click on "run SCF" in the left menu of w2web, are the "parallel",
"spinorbit", "spin polarized", and "orbital pot (DFT+U)" boxes checked
on the SCF Cycle page? If not, you can check the boxes next to them
(except "parallel" might have to be changed using "change session" in
the left
Look in the case.scf file to see if there are two :QTLxxx lines written
per iteration in the case.scf file [1,2]. For example:
-
:ITE001: 1. ITERATION
-
...
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 1.0401 3.0065 3.9611
The lapw1c_mpi and lapw1_mpi are for mpi parallel, and the lapw1c and
lapw1 difference is described in section 7.5 LAPW1 (generates
eigenvalues and eigenvectors) of the WIEN2k 14.2 usersguide on page 116
[ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
It is recommended to follow
An additional comment, in the post at:
https://arc.liv.ac.uk/pipermail/gridengine-users/2010-October/032729.html
You can see that they have the error of the form:
error: commlib error: got select error (Connection reset by peer)
error: executing task of job x failed: failed sending task to
You can read on the WIEN2k-FAQ: QTL-B page (link in the post at
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09989.html
) about what it means to have an E-top -200.0 (like in your error
message).
In order to diagnosis why it could not find E-TOP, you should look at
...@mail.ru wrote:
On 12.07.2015 12:31, Paresh Chandra Rout wrote:
And I have also attached some files of my system .
Still: Gavin Abo The given information is not enough to help.
1) File case.inso is under greatest suspicion, check and send it.
2) make in terminal
x
Right-click in the Fermi surface window, then select File - Save Fermi
Surface(s) in BXSF format.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
Check case.outputorb[up/dn]. It looks like they are written there based
on a previous post [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html
].
Your BiFeReO6.inorb file looks problematic. It is important how you set
natorb [
I am solving monoclinic structure having space space group P21/m (no.
11). My unique axis is b. But there are 3 space groups of type P21/m
at 11 number. Whatever I select out of these space group it shows
unique axis c. I don’t understand why are these 3 same sgroups at the
same position ?
I don't see any lines in your BiFeReO6.outputorb[up/dn] like:
Atom 9 L= 2 U= 0.300 J= 0.000 Ry
Atom 10 L= 2 U= 0.300 J= 0.000 Ry
So there might still be a problem with your BiFeReO6.inorb file.
Did you adjust BiFeReO6.inorb and do the scf calculation again?
If you only want to apply U
I ran x nn on the supercell1 file that you sent in WIEN2k 14.2 and it
fails:
username@computername:~/Desktop/KTiOPO4$ ls
supercell1
username@computername:~/Desktop/KTiOPO4$ mv supercell1 KTiOPO4.struct
username@computername:~/Desktop/KTiOPO4$ x nn
specify nn-bondlength factor: (usually=2) [and
15 8:38 AM, Dr. K. C. Bhamu wrote:
Dear Gavin Abo
I satisfied with your previous reply but just for query I have another
question.
I checked TiC.outputm file as mentioned on page no 73 of UG for
grep..WARN.
its shows
root@lenovopc:~/wien_work/excercise/TiC# grep :WARN TiC.outputm
See comments below:
*For TiC* (I already posted this query few month ago and got a quick
reply from Prof. Marks)
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html
Reply from Prom Marks was
"You do not have a problem! The charge convergence is very sensitive
to
To apply external magnetic field Bext inside atomic sphere [1-3] and
control its direction, see the section "Input for interaction with Bext
(nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2
usersguide [4].
[1]
Yes
On 9/7/2015 1:55 AM, Muhammad Sajjad wrote:
Dear Gavin
Bundle of thanks for such a helping reply. Are the case.inorb and
case.indm files are ok now for B-ext applied at 32 degree angle with
x-axis?
== case.inorb = 3 2 0 nmod,
natorb, ipr PRATT 1.0
Is $WIENROOT defined in the terminal (echo $WIENROOT)?
Does the symbolic link for w2web exist in $WIENROOT
and w2web script in $WIENROOT/SRC_w2web (ls -l $WIENROOT/w2web
$WIENROOT/SRC_w2web/w2web)?
On 9/7/2015 4:17 AM, Naseem Hassan wrote:
Dear All,
Kindly help us understanding this strange
See comments below:
Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as (I have two
magnetic ions Co)
== case.inorb =
31 0 nmod, natorb, ipr
It looks like it is starting to curve at the volume of 10575.3364. So
you probably need calculations at smaller volumes.
On 9/8/2015 7:43 PM, Marzieh Gh wrote:
Dear Prof.Blaha & Tran
I have calculated optimization of supercell (1*1*2). But Energy vs
Volume is linear!
case.outputeos:
Perhaps someone else understands your question; if not, you need to
rephrase your question or provide more details on where it got stuck in
the script.
What I can tell you is that if you run init_lapw or initso_lapw and use
Ctrl+Z before it completes, it is normal for the process to stop
Many thanks for your guidance. Actually my system has magnetic (2) and
non-magnetic (3) species. As B_ext. means we are apply magnetic field
on the whole system then why do we need to select natorb = 2 ?
Bext is applied to the iatoms (i.e., in atomic spheres) that you specify
in case.inorb.
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html
On 9/10/2015 7:33 AM, Muhammad Sajjad wrote:
Actually I downloaded structure from COD base. So you are write its
space group is fd3m and structure is Title
F LATTICE,NONEQUIV.ATOMS: 1 227_Fd-3m
MODE OF CALC=RELA
My guess is that the problem is coming from an inconsistency in the
input files (case.energysoup or ?) or a code bug is causing I to become
larger than the size nmat of BKX(I), BKY(I), or BZX(I), such that it is
indexing out of an array.
To check if that is what is happening, I would try
You need to explain where you are in the setup and what the problem
(error message) is.
On 9/17/2015 9:51 AM, Mohammed S. Mohammed wrote:
Please help!!
I have a work station Dell Precision T5500 with two processors each 6 core and
16 G-Ram.
The problem that i can not complete the Wien 2k
From the top's sent before, it looks like the administrators might have
configured the system with no swap:
r1i1n2
Swap:0M total,0M used,0M free,10563M cached
r1i1n3
Swap:0M total,0M used,0M free,23089M cached
Keep in mind that having
ld: cannot find -lmkl_scalapack_lp64
In particular, it cannot find the scalapack library file
(libmkl_scalapack_lp64.so). Your environment variables are probably set
correctly, else you would probably have more errors. The
libmkl_scalapack_lp64.so used to be installed by default, but they
Did you run the lapw1 steps before that [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11340.html
]?
On 9/28/2015 8:01 AM, Paresh Chandra Rout wrote:
Dear all,
While doing *DOS* calculation in *spin-orbit coupling *case, I
encounter with an error with message
running
What is the output of Elias's grep command on your system?
For example, in a terminal, you should see something like:
username@computername:~/Desktop$ grep Id:
$WIENROOT/SRC_w2w/{almgen.F,l2mmn.f,main.f}
/home/username/WIEN2k/SRC_w2w/almgen.F:!!! $Id: almgen.F 167 2014-02-03
09:43:33Z assmann
Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k
14.2 gives WARNINGS that the struct file is not okay.
username@computername:~/wiendata/scfmbj$ ls
scfmbj.struct
username@computername:~/wiendata/scfmbj$ x nn
specify nn-bondlength factor: (usually=2) [and optionally
If you initialize and do a calculation in /home/bruno/Wien2k/hpn_final,
then "save_lapw -d hpn_final_converged", you should not do a calculation
in the save_lapw subdirectory.
See the WIEN2k usersguide. You can "restore_lapw -d hpn_final_converged"
and do further calculations in
Example in a bash ($) terminal:
username@computername:~/test$ cat test.joint
#2 Vol = 421.5088774080
# Energy [eV] Im_eps_xx Im_eps_zz
#
0.0 0.2500E+00 0.E+00
1.0 0.5000E+00 0.5000E+00
If $ is the bash terminal.
It seems like you might have just did (while in the case directory):
$ aim
However, if you see the WIEN2k 14.2 usersguide on page 134 in section
"8.1.1 Execution" [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. The command
needs to be:
$ x aim
or
I don't have the same hardware. So I cannot determine the best
performance for your system.
You can run your own benchmarks to determine the best performance. The
benchmark page on the WIEN2k website has a serial or parallel benchmark
that you can download [
I do a quick test in a bash ($) terminal and this is what I get:
username@computername:~/Desktop/test$ pwd
/home/username/Desktop/test <= What is your full path? If it is long,
try shorting it. Is your directory name "hpn_final_converged" or this
the name cutoff?
You might want to see the post at
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04029.html
where Prof. Blaha mentions that "x lapw2 -qtl -p" works differently from
"x lapw2 -p". That "x lapw2 -p -qtl" will run only ONE job (on one
processor), but it should use the parallel
See the posts:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10872.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10873.html
On 9/21/2015 11:35 AM, Seyyed Amir Abbas Emami wrote:
dear uses
I am trying to calculate DOS of compound with
PM, Gavin Abo gs...@crimson.ua.edu
mailto:gs...@crimson.ua.edu wrote:
I don't see any lines in your BiFeReO6.outputorb[up/dn] like:
Atom 9 L= 2 U= 0.300 J= 0.000 Ry
Atom 10 L= 2 U= 0.300 J= 0.000 Ry
So there might still be a problem with your BiFeReO6.inorb file
I haven't tried MD with min_lapw.
The case.finM should be created by the script min_lapw [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-May/007135.html ].
One of the other users might know better, but it looks like your
"min_lapw -p -so" command does not look right.
I suggest you
Since the crash happens in lapw2, in the lapw2para_lapw script file, it
looks like messages might be written to the .time2_*, .stdout2_*, or
:parallel files depending on the settings in your parallel_options and
.machines file. So you could try checking for error messages in these
files with
The first one, the tar package, contains the source code, but it has no
executable files. The source code can be compiled to create executable
files (32 bit or 64 bit).
The second one, the executable package, contains the executable files
(only 64 bit), but it has no source code. The
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13206.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html
On 12/26/2015 6:19 AM, Tarek Hammad wrote:
Dear all
I am running SO calculations for SmFe2. However, for spin-polarised
caculations I have no
You probably compiled WIEN2k as a 32 bit application on a 64 bit
Ubuntu. So when it tries to load the 64 bit libfftw3.so.3, it gives
that error because it needs and cannot find the 32 bit libfftw3.so.3 [
From K. Schwarz's presentation titled "From APW to LAPW to (L)APW+lo" [
http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf ]:
* use APW+lo for states, which are difficult to converge:
(f or d-states, atoms with small spheres)
* use LAPW+LO for all other atoms and angular momenta
On
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