/2016 2:02 AM, mitra narimani wrote:
Hi dear Gavin abo
I sent for you 3 email including case.inso and case.struct and version
of wien which I run with, but you did not any reply. please help and
guid me about this error
___
Wien mailing list
Wien
If you haven't already done so, I would suggest looking at the content
in the files .timeop_1, .timeop_2, ... , and .timeop_X (e.g., while in
the case directory: cat .timeop_*), because an error message might be
logged in these files for a parallel optic calculation.
On 4/21/2016 3:44 PM, Maci
Have you tried creating a temporary file (e.g., named kgenpt) containing
the number of k-points value followed by redirecting the file as input
to "x kgen"? That might work. For example, if want "x kgen" to run
with 2000 k-points, you could try adding to the job script:
echo "2000" > kgenpt
You must use the command
restore_lapw -d directory
Apparently, your computer works better than ours. I also don't see the
case.scf restored unless the script is modified:
username@computername:~/wiendata/TiC$ cat $WIENROOT/VERSION
WIEN2k_14.2 (Release 15/10/2014)
username@computername:~/w
I also saw no errors during the scf cycles (33 iterations) with your
Er2Si3Fe14.struct using WIEN2k 14.2. So one of WIEN2k 14.2 fixes or
improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed
the error that you are getting in version 13.1.
On 4/25/2016 6:46 AM, Tarek Hammad wr
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11850.html
On 4/25/2016 10:41 PM, Rajneesh Chaurasiya wrote:
Dear Sir,
Please suggest me steps used to install a Boltztrap package...
Thank you..
--
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
initially my space group is Fm3m => Phonopy needs case.struct with P
lattice to work correctly [1, 2].
[1] https://sourceforge.net/p/phonopy/mailman/message/25001819/
[2] http://atztogo.github.io/phonopy/wien2k.html
On 4/27/2016 2:59 AM, Rajneesh Chaurasiya wrote:
Dear Sir,
I have computed t
My comments about that error can be found at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11759.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10967.html
On 4/29/2016 2:59 AM, Fecher, Gerhard wrote:
I guess no one is able to guess what is in your inpu
With regards to the number of latt-points per k-point (lpfac), which
defines how dense the interpolated mesh should be [
http://arxiv.org/abs/cond-mat/0602203v1 ], you might want to have a look
at the thesis titled "Grundlagen-Untersuchungen des Seebeck
Koeffizienten der Clathrate Ba8ZnxGe46-x"
Take NaCl for example.
Its cubic unit cell (alpha = beta = gamma = 90 deg) has space group 225,
a lattice constant (a = b = c) of about 5.6 ang, and two nonequivalent
positions (Cl: 0, 0, 0; Na: 0.5, 0.5, 0.5) [
http://www.ilpi.com/inorganic/structures/nacl/ ].
First, do it the wrong way usi
I don't see the case.struct attached and all the input/output of
init_lapw up to dstart. So I can only guess that the error is likely
caused by a problem with your case.struct [1-3].
[1]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html
[2]
http://www.mail-archive.co
Yes, that Peter:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13955.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07108.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09058.html
On 5/7/2016 9:37 AM, [email protected] wro
I want to calculate the Phonon spectra of A2BB'O6, which has the Fm3m
space group whose atomic position are
A (0.25 0.25 0.25)
B (0 0 0.5)
B' (0 0 0)
O (0 0 0.2376)
when i create the super cell and make the displacement on that atom
then it gives like this
Number of non-equivalent atoms in BP
A 4D optimization is possible with WIEN2k 14.2 as you can see in section
"5.3 Structure optimization" of the usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ], where it has:
/
//VARY A, B, C and Gamma (//4D//-case) (monoclinic lattice)//
//
//For optimization of more degrees
It looks like there is probably something wrong with your file
fold2Bloch.F90. In the compiler output, it looks like it found html
tags like in fold2Bloch.F90. If you look at the fortran code [
https://github.com/rubel75/fold2Bloch/blob/master/fold2Bloch.F90 ], it
does not look like it shoul
The xcrysden.klist outputted by XCrysDen [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12861.html
] and used as the case.klist_band input for WIEN2k for an R lattice
should use the primitive reciprocal vectors [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/
Regarding the matlab error, that is probably something Dr. Rubel would
need to look into. It might have something to do with the eps variable
that is used (on line 60). I don't see it defined in a preceding line.
The .klist_band should be created just like before a band structure
calculation
Does your file dftd3.error contain:
Error in DFTD3: file .EDISP is not present
I'm not familiar with the versions of dftd3. My guess is that the
WIEN2k 14.2 x_lapw script was coded to work with an older version of
dftd3, where .EDISP was outputted by dftd3.
In the current one (V3.1 Rev 1) a
No, as shown in Tutorial 1 [1,2], case.vector, case.struct, and
case.klist are provided from the SCF calculation, where case.klist was
created when it was renamed from case.klist_band. That is what the
following commands in the tutorial do (starting in the case directory):
mkdir f2b
cp case.v
The script gather_energy.pl is coded to combine parallel files with
numbers from 1-9 and from 10-99.
The "cat: mbj3.energy_??: No such file or directory" error is because it
cannot find a parallel file with a two digit number like mbj3.energy_10.
You only have parallel files with numbers from
You must enter a proper value. Do it again. => As the program tells you,
you need to enter a proper value (such as 15, 81 or 256) in the box to
the left of "specify the % change" in w2web.
On 5/21/2016 1:19 PM, ADIL ES-SMAIRI wrote:
Dear,all users of wien2k when i run the optimisation 4D it gi
The Intel compiler probably was not able to detect the processor(s) that
your system uses, such that it generated an executable using instruction
sets that are wrong for your system. The Haswell and Broadwell
processors use Advanced Vector Extensions 2 (AVX2) instructions [
http://www.nas.nasa
schrieb Gavin Abo:
> The Intel compiler probably was not able to detect the processor(s) that
> your system uses, such that it generated an executable using instruction
> sets that are wrong for your system. The Haswell and Broadwell
> processors use Advanced Vector Extens
The calculation in
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf is from an
older version of WIEN2k. So it probably cannot be reproduced exactly
with the latest WIEN2k version (14.2), but you should be able to get a
result close to it.
Try the attached script that gave me 0.441 Ry
SIGSEGV errors can be not easy to solve, because they can have many
possible causes:
http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html
http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/
However, maybe the cause is the same as a similar
In the WIEN2k 14.2 userguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ] on page 80, it
says:
/lapw0_mpi is parallelized over the number of atoms and with a parallel
FFT, which is important in case you have large FFT grids. This method
leads to good scalability as long as there
Previous advice for troubleshooting the SELECT error with E-top of -200
can be found at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg14046.html
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12625.html
On 6/27/2016 3:08 PM, ADIL ES-SMAIRI wrote:
Dear Blaha
FYI, it is possible to insert two plasma frequencies in case.inkram, but
then two "Gammas for Drude terms" are needed as well for that on the 5th
line [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01671.html
].
On 6/28/2016 3:40 AM, emami seyyed amir abbas wrote:
Dear us
In the init_phonon_lapw script file, can you see if it fixes your
problem by changing the first line from
#!/bin/csh -f
to
#!/bin/tcsh -f
Perhaps it behaves differently on other systems (with different csh
versions), but csh version 20110502-2ub in 64 bit Ubuntu 14.04 LTS seems
to not be ab
If you emailed Prof. Parlinski [
http://wolf.ifj.edu.pl/~parlinsk/cv/index.html ] and he didn't respond,
sorry, I cannot to anything about that.
Did you complete and submit the form on the Phonon website to buy the
software at:
http://www.computingformaterials.com/phoncfm/4contact.html
If y
Those messages should just be informational. As Prof. Marks pointed
out, the settings in the parallel_options files might be different on
each of your two HPC servers. I believe those messages are printed by
the system when USE_REMOTE is set to 0 but are not printed when set 1.
However, thes
See section "4.5.9 modified Becke-Johnson potential (mBJ) for band gaps"
in the WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
There it mentions that you need in case.in0_grr:
EX_GRR VX_GRR
However, it looks like you probably get that error if you just put:
Where in the calculation did the stop message (stop error?) occur? After
orb like in the post at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09135.html
If you search the mailing list archive [
http://www.mail-archive.com/[email protected]/maillist.html
], I
Maybe ping homer and odysvs. For example, in a terminal:
ping homer
ping odysvs
In the output, you will probably see something like:
PING homer (xxx.x.x.x)
The ip address xxx.x.x.x of homer and odysvs should be different. If
they are both resolving the localhost (127.0.1.1) ip address like y
If you haven't already done so, I suggest looking at and comparing
slides 76 and 77 in the WIEN2k presentation "Relativistic effects,
non-collinear magnetism (NCM)", which can currently be found at
http://www.wien2k.at/onlineworkshop/
Of note, "sp" should be added under the magnetic case on sl
You likely have to derive the Kohm–Sham equations and solve them for the
wavefunction solutions (and look into the WIEN2k source code) for the
detailed answers to your questions. I haven't done it myself, so I
cannot help you there. I think the go to references for that were:
Planewaves, Pseu
No, it seems that it is because the x_lapw script no longer writes the
file definition line to lapw2.def unless you use the -almd [
http://www.mail-archive.com/[email protected]/msg08588.html
] or -alm switch.
So you either have to use those switches shown on page 58 of the WIEN2
If you use the terminal command: echo $SCRATCH
Does it return:
./
Looks like there might still be a problem with how SCRATCH is defined or
how "./" is resolved by your system.
In the error message, you can see:
/lunarc/nobackup/users/eishfh/WIEN2k/GaAs_ZB/David_project/3Mn001/ALL/test-so/*3
grep "making" $WIENROOT/makescratch
The above terminal command should return in the output:
echo making $scratch directory
I looks like $scratch might have somehow got set to: -i
Since the mkdir command does not have a -i option, it returns that
"invalid option" error.
I would first try che
Ok, I agree that it is likely not due to the set up of the scratch
directory.
What version of ifort was used? If you happened to use 16.0.3.210,
maybe it is caused by an ifort bug [
https://software.intel.com/en-us/articles/read-failure-unformatted-file-io-psxe-16-update-3
].
Perhaps you c
Fhokrul
*From:* Wien on behalf of
Gavin Abo
*Sent:* Sunday, November 13, 2016 11:40 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] lapwso_mpi error
Ok, I agree that it is likely not due to the set up of the scratch
directo
Perhaps do a google search for correlated materials. For example, maybe
the following references are of interest:
https://en.wikipedia.org/wiki/Strongly_correlated_material#Electronic_structures
https://arxiv.org/abs/1309.3355v1 (Section 1. LDA+U vs Hartree-Fock and
Exact Exchange)
http://www.
There is makestruct (refer to section "5.1.2 Create the master input
file case.struct (makestruct lapw)" in the WIEN2k 14.2 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ])
and structeditor (refer to section "9.26 structeditor" in the usersguide).
There are p
Looks basically the same as the kgen error in the post at:
http://www.mail-archive.com/[email protected]/msg05507.html
As derived from that post, a problem probably occurred and was ignored
earlier during the execution of the elastic program (I didn't try to
deduce which one [e.g
In case others encounter the same problem, an Unmatched ". error
appeared in WIEN2k 16.1 during the scf cycles when using run_lapw or
run_lapw -p (k-point parallel mode), which appeared just before CORE END
on a computer. The source of the error was tracked down to x_lapw. An
echo is used to
see only one change, you replaced "l" by "1" in line number 2583.
Should we recompile all lapw* after this change?
Sincerely
Bhamu
On Wed, Dec 28, 2016 at 1:44 PM, Gavin Abo <mailto:[email protected]>> wrote:
In case others encounter the same problem, an Unm
WIEN2k 14.2 had a dftd3 bug [
http://www.mail-archive.com/[email protected]/msg14330.html
] that might be the cause of that. Did you try WIEN2k 16.1, which has
the fix for dftd3?
On 12/30/2016 7:21 AM, Guangqian Ding wrote:
I am running wien version 14 on a machine of type DEL
I'm currently experiencing connection issues to the tddft.org website.
So I'm not able to download the libxc 3.0.0 package from it too.
The following seemed to work on ubuntu 14.04 LTS. I didn't try it on
other Linux operating systems, but I'm thinking it might work. So you
could give it a t
.dat is a generic extension often used for any "data" file. So which
.dat format? There are different text and binary [1] .dat formats out
there.
If your trying to plot k (column 4) vs E (column 5) [2,3] in Origin, you
should be able to import the case.spaghetti_ene into Origin [4]. You
jus
I just want to know why fftw and mpich should be installed before
installing wien2k12.
Are they necessary for doing the calculation parallel?
For mpi-parallel calculations, you must have them.
For serial and k-point parallel calculations, they are not needed. The
non-mpi calculations use W
From your questions, it sounds like you are just getting started. So
it will likely be better for you to only install one version of WIEN2k
on your computer.
I think even Linux/WIEN2k guru avoid having multiple WIEN2k versions on
a computer. That is because you have to be careful not to mix
Caused by a bug in SRC_broadening/broadening.f?
The read statement on line 163 has status (a CHARACTER *11), but
previous WIEN2k 14.2 had modus (a CHARACTER *4).
On line 164, there is:
if (modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.' ')
then
The WIEN2k update page [
ht
In a terminal ($ is a bash shell):
$ x -h lapw1 | tail -1
x lapw1 [-c -up/-dn -it -noHinv -noHinv0 -p -nohns -orb -band -nmat_only
-nmr -scratch dir]
$ x -h spaghetti | tail -1
x spaghetti [-up/-dn -so -p -hf -enefile]
Using "x -h PROGRAMNAME" above, the -eece flag is not given as a valid
opt
On page 111 in section 7.1.3 of the WIEN2k 16.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ],
there is:
XC_PBE : GGA PBE [Perdew et al., 1996]
That is the article:
J. Perdew, K. Burke, M. Ernzerhof, Generalized Gradient Approximation
Made Simple, Phys. R
As you have said, putting -eece after x spaghetti should make no
calculation difference, such that it does no harm (similar to adding
-orb [1]) as the switch currently seems to do nothing for spaghetti,
except for maybe wasting your own time from continually typing those
extra unneeded keystrok
The main script x_lapw has a flag " -eece " and the script x lapw1
doesn't
I don't know what's the difference between them
x_lapw is a C shell (csh) [1] script.
Refer to what is given under section "5.1.1 Main execution script (x
_lapw)" on page 60 in the WIEN2k 16.1 usersguide:
Your procedure looks like it would likely work fine.
However, as I mentioned before [
http://www.mail-archive.com/[email protected]/msg15331.html
], I would follow the bandstructure steps that w2web gives, which is
most likely the following (as w2web might change them depending o
From what I see at that link, the exchange-correlation energy is given by:
Exc = Ex + Ec (1)
The exchange-correlation potential [
http://susi.theochem.tuwien.ac.at/events/ws2015/Tran-talk_xc.pdf (slide
5) ] is:
Vxc = d(Exc)/d(rho) (2)
Plugging (1) into (2):
Vxc = d(Ex + Ec)/d(rho) (3)
Fro
Yes, the patch to fix the problem in the post at that link was
incorporated in WIEN2k 16.1.
The patch was to remove the following error when WIEN2k was compiled
with gfortran:
At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
Fortran runtime error: Sequential READ or WRITE not allowed
The new version of wien2k is arrived but there is no sufficient
information on how to use the new library LIBXC implemented
Section 7.1.3 on page 112 of the WIEN2k 16.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] has:
Example for PBE with the
- global
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf -
When a new WIEN2k version is released, the file at that link gets updated.
At least for me, when I enter that link today (January 18, 2017) into my
web browser, it is showing me on the cover page:
User’s Guide, WIEN2k 16.1
My guess is that the pdf is loading from cache on your system.
You can google pdf loading from cache [
http://lmgtfy.com/?q=pdf+loading+from+cache ].
Did you try clearing the cache in your web browser or try another web
browser?
For example:
IE [
https://support.microsoft.com/en-us/help/
Math::Trig is part of the Math::Complex package [1,2]. Therefore, try
to install it on Fedora with:
sudo yum install perl-Math-Complex
[1] http://perldoc.perl.org/Math/Trig.html (says on webpage "The
Math::Trig handles this by using the Math::Complex package ...")
[2] http://search.cpan.org/
The format changed from numbers to keywords (i.e., 28 changed to XC_MBJ).
In WIEN2k 11, indxc in case.in0 was changed manually by hand to 28. In
WIEN2k 14.2, it is automatically changed by the init_mbj_lapw script.
The updates page [1] shows that init_mbj_lapw was updated in WIEN2k
16.1. Th
As Prof. Marks mentioned, I also suspect that it is due to gmail [1] and
mail.ru [2] recently changing to a stricter DMARC Policy (i.e., from
p=none to p=reject).
The DMARC reject policy (p=reject) is known to be a problem that is not
easy for mailing list administrators to address [3], becaus
FYI, that's the "I 41/a m d [origin 2]" setting [1] that you see in
SETSTRU [2].
[1]
http://www.mail-archive.com/[email protected]/msg15236.html
[2] http://www.cryst.ehu.es/cryst/setstru.html
On 2/1/2017 1:31 AM, Peter Blaha wrote:
I guess it was explained some time ago. Anatase
Choose for example 38_Cm2m in StructGen of w2web and enter the lattice
parameters and atomic positions in that setting. Under initialize
calc., after the "x sgroup" step the following message should appear:
warning: !!! Bravais lattice has changed.
sgroup found: 38 (A m m 2)
If that was corre
Your WIEN2k is most likely properly installed. That is because you
usually don't see the QTL-B Error and cannot allocate array messages
when it is NOT properly installed. Also, it sounds like the second
calculation in your description ran fine.
Users frequently encounter the QTL-B Error. If
In a terminal, enter the command: which optic
It should point to $WIENROOT/optic. It may be that another program on
your system also has a program called optic, and you may have your
system configured to use it instead.
A google of optic.F90 [ http://lmgtfy.com/?q=optic.F90 ] indicates that
To me, it seems that the error could likely be due to a buggy Intel
compiler version. Which is something the WIEN2k community knows about
from past experience. For example, the post [1].
What ifort version did you use to compile WIEN2k 16.1 (e.g., the version
should be given by terminal comma
I tried the case.struct file that you sent and followed the advice in
the post at the link you sent. However, I'm not seeing the error that
you report:
username@computername:~/wiendata/case$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_16.1 (Release 12/12/2016)
username@computername:~/wiendata/case$ ls
occuring when I use struct2cif.
Sincerely
Bhamu
On Fri, Feb 17, 2017 at 6:21 AM, Gavin Abo <mailto:[email protected]>> wrote:
I tried the case.struct file that you sent and followed the advice
in the post at the link you sent. However, I'm not seeing the
er
I'm NOT an expert on BoltzTraP, but I try to answer your questions below.
I just started to use the Boltztrap program. I have read a lot of papers using
this program but I still have some questions related with the input and output
files.
Firstly: In most of the published articles they repres
0.15) are less then the
Fermilevel of 0.34517. If you want to got negative, both the ecut and
efcut values likely need to be greater than 0.34517. Did you try that?
On 2/28/2017 4:42 AM, [email protected] wrote:
Dear Prof. Gavin Abo;
I'm so grateful to you for answering me.
But relate
I'm doubtful that anyone can help with the information that you have
provided.
I assume those scripts like qsub168h_1c are calling your optimize.job
file. If I remember correctly, the default optimize.job is generated
from a template for a serial calculation. The first thing to check
would
undefined reference to `ssteqr_' => I believe that is a lapack
function. I don't see the lapack library (-lmkl_lapack95_lp64) in the
mpif90 line of your post.
In siteconfig, the -lmkl_lapack95_lp64 should be in your serial R_LIB
settings. Then, $(R_LIBS) should be in your parallel RP_LIB set
do that.
Now I change my script as "runsp_lapw -p -ec 0.001"
Please let me know whether that is correct?
Thank you for your attention
Chami
--------
On Tue, 2/28/17, Gavin Abo wrote:
Subject: Re: [Wien] Wien2k-parallel calculation
To: "
For example, in the lapwsopara_lapw file on line 292 there is
>& .stdoutso_$loop
and on line 297 there is
>>.timeso_$loop
So, some errors that occur might be redirected into these dot files
(which are usually hidden unless ls -a is used or show hidden is
selected in a graphic file manager [
Not sure if it helps, but below are notes I have made on the electric field:
Use of the electric field seems somewhat undocumented.
Reference the case.in0 section (7.1.3) in the WIEN2k usersguide [
http:
If you mean the calculations that the extension software for WIEN2k of
phonon [1] or phonopy [2,3][4], or Gibbs2 [5,6,7] do, then sure.
[1] http://www.computingformaterials.com/index.html
[2] https://atztogo.github.io/phonopy/wien2k.html
[3] https://atztogo.github.io/phonopy/qha.html
[4]
http:/
The .machines file looks fine to me, but one of the others might see
something that I didn't notice (besides the WIEN2k command not being
there at the bottom of the file - likely missed in the copy and paste).
The main problem seems to the "bash: lapw1: command not found" unless
something happ
The subscriber list shows that you are subscribed as a digest member.
So I don't think you will get posts immediately and have to wait until
all posts are combined for the day. If you want individual emails for
each post and to receive them almost immediately, then you need to:
1) Go to: htt
I cannot say for sure, but I would suspect that it is caused by an Intel
Fortran bug.
Previously, you reported an "end-of-file during read" error [1] with
intel/2017 [2]. And now, you report "BACKSPACE error", which is another
file reading error. Maybe the errors observed in 2016 Update 3 [3
The NiO example [1] with 1 k-point gave about 6 eV with the NiO_+.5-1
calculation taking about 36 cycles [2,3]. N.B. [4], this is with 2.00
and not 20.3 in case.in1. I believe the 20.3 in the paper may be a
typographical error. At the bottom of [1], there is the statement:
Usually, it is bet
The id seems recoverable from the w2web.users file. However, the
password seems not easily recoverable (as it should be!) as the perl
documentation says "There is no decrypt function" [1]. Therefore,
deleting w2web.users [2] (or .w2web) is the way to do it.
First, you might want to backup th
I could be wrong, but I think the values of the complex momentum matrix
elements in the mommat2 file should be in units of momentum.
In the atomic units (a.u.) system [
https://en.wikipedia.org/wiki/Atomic_units ], I believe the momentum
element values are unitless or dimensionless.
However,
Sounds like the compilation is fine, but your system environment doesn't
know the location of your fftw3 installation.
Search the mailing list [
http://www.mail-archive.com/[email protected]/maillist.html
], you should find things there that can help.
As I mentioned before, I d
There should be multiple ways to do that. For example:
(a) Copy and paste the separate plots side by side in Microsoft PowerPoint.
(b) Plot the data as a Horizontal 2 Panel Graph in Origin [
http://www.originlab.com/doc/Origin-Help/Horizontal-2-Panel-Graph ].
That likely can be done using Or
Also, it looks like job.out tells you that the problem is:
slurm_script: line 12: hostlist : command not found
My guess is that whomever setup slurm didn't get it from the slurm
download website [1] and install it. If pip is installed, it can likely
be installed using [2]:
sudo pip install p
My suggestion is that you look at "Table 4.2: Input and output files of
utility programs" in the WIEN2k 16.1 usersguide (on page 35) [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].
In your email, you say that you used "lapw5 lapw5.def".
So under the 'program' column fi
Unfortunately, I think that error message can tell you "why" the
calculation stopped, but it might not tell you the initial "cause" of
it. That is likely because the issue that caused it happened earlier in
the calculation (perhaps lapw1?). The vector file size is smaller than
the vectorhf_ol
Sorry, those code line numbers are for WIEN2k 16.1. For example, if you
are using WIEN2k 14.2, the line numbers should be 998 instead of 1354
and 1006 instead of 1365 in SRC_hf/calc_h.F.
On 5/18/2017 8:19 AM, Gavin Abo wrote:
Unfortunately, I think that error message can tell you "why
I could be wrong, but I don't think WIEN2k currently outputs averages of
electrostatic potentials. That is probably why Oleg had to write a
script to do something like that. You should see the matlab script in
the post at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-October/019943.
Would you please let me know what the energy ordering of the Ni-3d sub
orbitals (dxz, dyz, dxy, d(x2-y2), dz2) is in the Ni FCC crystal
structure?
Sorry, for this, I don't know what your looking for. Someone else might
know.
The octahedral (Oh) splitting diagram?
https://en.wikipedia.org
I have 2 questions concerning the use of the FHI-gap code
1- How to determine the term of Hubbard using FHI-gap code.
Perhaps this is answered by part "A. Determination of U" under section
"III. GW@LDA+U FOR LOCALIZED d STATES" in PRB vol. 82 045108 (2010) [
https://doi.org/10.1103/PhysRev
Using WIEN2k 16.1 with the x_lapw.patch [1]? If not, perhaps try the
patch and see if the Unmatched error goes away or not.
[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/16.1
On 6/29/2017 1:41 AM, [email protected] wrote:
The Slater potential is not calculated because the H
/var/spool/torque/mom_priv/jobs/44.milkbar-computer.kage.SC: line 12:
run_lapw: command not found
Perhaps the environmental variables need pushed out to all nodes, you
might try adding the line #PBS -V [1,2] to your job submission script.
[1] http://www.nics.tennessee.edu/node/387
[2] http://
Currently, I don't have any experience with that. So I cannot make any
recommendations.
So, you'll likely have to do your own experimentation with it to see
what works best.
It may depend on the Linux file system that you are using. For example,
the maximum file size for ext is 2 GiB [1].
I'm not seeing anything that is noticeably problematic with your
case.indmc and case.inorb files. They seem fine.
The "error in vorb" is not informative enough. So you need to check
yourself for further hints of the problem. [
http://www.mail-archive.com/[email protected]/msg10
Also, is the following line in case.in0 okay?
TOT 28 BE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
Section "4.5.7 Onsite-exact-exchange and hybrid functionals for
correlated electrons" on page 49 in the WIEN2k 16.1 usersguide [1] seems
to show that a keyword for EECE is needed like XC_RE
1 - 100 of 1469 matches
Mail list logo
