- 原始邮件 -
发件人: "Peter Blaha"
收件人: "wien"
发送时间: 星期二, 2024年 5 月 28日 上午 4:53:15
主题: Re: [Wien] WIen2k install using Oneapi
Seems to be a problem with the most recent ONEAPI. The include path for
the compiler should be automatically set properly when you source the
c
I have the same problem with the oneapi online repositories using zypper
(does not find the openmp libs). However, the offline installer using
the installation script still works fine:
basekit:
"
收件人: "wien"
发送时间: 星期二, 2024年 5 月 28日 上午 4:53:15
主题: Re: [Wien] WIen2k install using Oneapi
Seems to be a problem with the most recent ONEAPI. The include path for
the compiler should be automatically set properly when you source the
compilervars.sh files.
Try to define an add
Seems to be a problem with the most recent ONEAPI. The include path for
the compiler should be automatically set properly when you source the
compilervars.sh files.
Try to define an additional include path:
O Compiler options:-O -FR -mpl -w -prec_div -pc80 -pad -ip
-DINTEL_VML
!
- 原始邮件 -
发件人: "Nestoklon Mikhail"
收件人: "A Mailing list for WIEN2k users"
发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24
主题: Re: [Wien] WIen2k install using Oneapi
For mstar I have no idea why the error occurs, did you forget to add -qopenmp
flag in compiler options?
F
=1,3 )/)
Best wishes!
Xiayuyang
- 原始邮件 -
发件人: "Nestoklon Mikhail"
收件人: "A Mailing list for WIEN2k users"
发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24
主题: Re: [Wien] WIen2k install using Oneapi
For mstar I have no idea why the error occurs, did you forget to add -qopenmp
flag
=1,3 )/)
Best wishes!
Xiayuyang
- 原始邮件 -
发件人: "Nestoklon Mikhail"
收件人: "A Mailing list for WIEN2k users"
发送时间: 星期一, 2024年 5 月 27日 下午 6:16:24
主题: Re: [Wien] WIen2k install using Oneapi
For mstar I have no idea why the error occurs, did you forget to add -qopenmp
flag
收件人: "A Mailing list for WIEN2k users"
> 发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06
> 主题: Re: [Wien] WIen2k install using Oneapi
>
> Dear Xiayuyang,
> From the errors it is clear that you did not recompile libxc with a new
> compiler.
> Note that fftw and elpa (if you use
is invalid. [CART]
SRC_wplot/compile.msg:modules.f(195): error #6911: The syntax of this substring
is invalid. [CART]
Best wishes!
Xiayuyang
- 原始邮件 -
发件人: "Nestoklon Mikhail"
收件人: "A Mailing list for WIEN2k users"
发送时间: 星期一, 2024年 5 月 27日 下午 3:38:06
主题: Re: [
Dear Xiayuyang,
>From the errors it is clear that you did not recompile libxc with a new
compiler.
Note that fftw and elpa (if you use it) should be also recompiled.
Sincerely yours,
Mikhail
On Mon, 27 May 2024 at 07:36, 夏宇阳 wrote:
> Dear all,
>
> When i install Wien2K using OneAPI, i found
Dear all,
When i install Wien2K using OneAPI, i found "icc" was deprecated. There is only
"icx".
I followed the steps of Gavin Abo's guide just replaced all "icc" with "icx".
And it came out errors after complie.
SRC_lapw0/compile.msg:libxc_mod.F(4): error #7013: This module file was not
Hello all,
just a short final note following the "-quota 8" option running on 8
nodes. (from Peter: "PPS: -quota 8 (or 24) might help and still
utilizing all cores, but I'm not sure if it would save enough memory in
the current steps.")
I did run the nmr calculation with "x_nmr_lapw -p
Dear Laurence,
I used 40 k-points.
The integration part makes no problems (-mode integ), the memory
consuming part is the current part (-mode current).
Your hint for lapw1 shows even more that it would be safer to use 4
parallel calculations instead of eight without loosing much
For my own curiosity, is it 40,000 k-points or 40 k-points?
N.B., as Peter suggested, did you try using mpi, which would be four of
nmr_integ:localhost:2
I suspect (but might be wrong) that this will reduce you memory useage by a
factor of 2, and will only be slightly slower than what you have.
Hello all,
as far as I can see it, a job with 8 cores may be faster, but uses
double of the space on scratch (8 partial nmr vectors with size
depending on the kmesh per direction eg. nmr_mqx instead of 4 partial
vectors) and that also doubles the RAM usage of the NMR current
calculation
It shows EXECUTING: /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2
-mode current -green -scratch /scratch/WIEN2k/ -noco
in all cases and in htop the values I provided below.
Best regards,
Michael
Am 12.05.2024 um 16:01 schrieb Peter Blaha:
This makes sense.
Please let me know
This makes sense.
Please let me know if it shows
EXECUTING: /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode
current-green -scratch /scratch/WIEN2k/ -noco
or onlynmr -case ...
In any case, it is running correctly.
PS: I know that also the current step needs a lot of
Hello all, hello Peter,
That is what is really running in the background (from htop: this is a
new job with 4 nodes but it was the same with 8 nodes -p 1 - 8), so no
nmr_mpi.
TIME+ Command
96.0 14.9 19h06:05 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode current
-green -scratch
Hello Peter,
I just use "x_nmr_lapw -p" and the rest is initiated by the nmr script.
The Line "/usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode current
-green -scratch /scratch/WIEN2k/ -noco " is just part of the
whole procedure and not initiated by me manually.. (I only copied the
Hallo Michael,
I don't understand the line:
/usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode current -green
-scratch /scratch/WIEN2k/ -noco
The mode current should run only k-parallel, not in mpi ??
PS: The repetition of
nmr_integ:localhost is useless.
nmr mode integ runs only
Hello Peter,
this is the .machines file content:
granulartity:1
omp_lapw0:8
omp_global:2
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
nmr_integ:localhost
nmr_integ:localhost
nmr_integ:localhost
nmr_integ:localhost
nmr_integ:localhost
Hmm. ?
Are you using k-parallel AND mpi-parallel ?? This could overload
the machine.
How does the .machines file look like ?
Am 10.05.2024 um 18:15 schrieb Michael Fechtelkord via Wien:
Dear all,
the following problem occurs to me using the NMR part of WIEN2k (23.2)
on a opensuse
Dear all,
the following problem occurs to me using the NMR part of WIEN2k (23.2)
on a opensuse LEAP 15.5 Intel platform. WIEN2k was compiled using
one-api 2024.1 ifort and gcc 13.2.1. I am using ELPA 2024.03.01, Libxc
6.22, fftw 3.3.10 and MPICH 4.2.1 and the one-api 2024.1 MKL libraries.
Dear Prof. Blaha,
Thank you for reaching out to those who were not selected for the workshop.
Please is it possible to consider online participation for the lecture
sessions? It will be very beneficial and possibly make for wider
participation.
May I wish you very fruitful workshop.
Best
Dear wien2k users,
This is some information about our wien2k workshop in April in Trieste,
in particular to those of you who were rejected.
For this workshop we had money for 20 supported participants from 3rd
world countries and because of the computer infrastructure a limit of 50
total
Hi Doug,
cleaning up my mailbox after holidays... I've found this and I'm not sure
if the issue is settled. Are you now fine with running wien2k
calculations? Maybe I can help with some simple issues.
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha
Hi,
As I said, we need more information.
Execute in a terminal window:
which dstart
Does it find the dstart executable ?
If no, the error is in the compilation. Goto $WIENROOT/SRC_dstart and
check compile.msg for errors.
If yes, execute in the TiC directory
x dstart
Does it run or do you
All: As I mentioned yesterday, we recently purchased a license to WIEN2k
and after downloading and compiling we are not able to run the first
example in the book.
We get the error cp: cannot stat "TiC.clmsum"
No such file or directory.
Since we are unfamiliar with this code, we do not know
Subject: [Wien] wien2k workshop
Dear wien2k users,
This is just a reminder that the general deadline for the 27th WIEN2k
workshop ends
5. February 2024.
The workshop will be held at
ICTP (Trieste, Italy) from 08 April to 19 April 2024.
As far as I know, the grants
Dear wien2k users,
This is just a reminder that the general deadline for the 27th WIEN2k
workshop ends
5. February 2024.
The workshop will be held at
ICTP (Trieste, Italy) from 08 April to 19 April 2024.
As far as I know, the grants to support the attendance of
Please look into the documentation (web) of module and how to load
modules.
However, from what you listed as available modules, I can see only
rather old ifort compilers and no fftw.
You can install OneApi (ifort+mkl from Intel) and fftw yourself also
as a user. (This is free software,
Hello,
Thank you for your response.
The managers of the center, gave us the hand to install the code only
in our account, but I have a problem with the libraries the wien2k code
requires: ifort, libxc, fftw3. these libraries exist when I type module
avail:
module avail
-
29.11.2023 00:46, Safae Benyoussef wrote:
the technicians of the supercomputer asked me
to ask you the question if I could install the code on my user account only.
I'd say that you _must_ install only on your account so that the code is
not available to everyone.
Best wishes
Lyudmila
On a supercomputer usually all the required software is installed.
However, in most cases it is not available as default, but with some
commands you can get it.
Many systems use "modules", which one can load (best in .bashrc).
But we cannot know of your supercomputer deployes software via
Please ask your technician (sys_admin) where ifort is on the supercomputer.
They may also have fftw3 already present. These are not things we can
really answer because we cannot see what is on your system.
On Wed, Nov 29, 2023 at 1:06 PM Safae Benyoussef
wrote:
> Hello,
> Thank you for your
Hello,
Thank you for your response.
I think that my previous email was not very clear.
I followed the commands from the code installation.
First, I got a clean license for me only, I copied the code folder and put
it on my account and the technicians of the supercomputer asked me to ask
you the
28.11.2023 18:30, Safae Benyoussef wrote:
I would like to inform you that I am trying to install the code in my
account on a supercomputer.
I would greatly appreciate your guidance.
Dear Safae,
Usually if you follow the guidance in the manual it is done without
problems. When a problem
Hello,
I would like to inform you that I am trying to install the code in my
account on a supercomputer.
I would greatly appreciate your guidance.
Thank you in advance for your assistance.
Cordially,
Safae Benyoussef
Le mar. 28 nov. 2023 à 12:59, Safae Benyoussef
a écrit :
> Hello,
>
> I
Hello,
I am writing to seek your assistance in the installation of the code.
Could you tell me how to install the code in the user account and call the
libraries: ifort, fftw...
I would greatly appreciate your guidance.
Thank you in advance for your assistance.
Cordially,
Safae Benyoussef
I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails.
As I said before, you also need to recompile lapw2, lapwso and nmr.
The real
problem was the used cut off energy of -11 Ry in init_lapw. That
introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors
in the first
Dear Prof. Blaha,
I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails. The real
problem was the used cut off energy of -11 Ry in init_lapw. That
introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors
in the first two loops. After using the default value of -6 Ry
Dear wien2k users,
This is just a reminder that the deadline for "financial support" ends
18.November 2023 !!!
Of course the registration keeps open for those who do not need extra
support.
For more info follow the workshop links on www.wien2k.at
Peter Blaha
--
Dear Prof. Blaha,
thanks for the fast reply. I will try that later. Currently calculations
are running. I wanted to calculate the 19F chemical shift for TlF3 just
as a model compound for experimental / computational shift correlations.
So it is not that important for my work.
Thanks again
Once I've seen your in1 file, the solution is probably very simple:
I did not know that you included the 4f states of Tl (near -8 Ry) as
valence.
The nmr code constructs by default NMR-local orbitals up to
"l-exception" + 1, i.e. up to l=4 when you have l=3 states listed in the
regular
0IO%20error%20in%20x_nmr_lapw%20for%20Heavy%20metal%0A%20structures%20%28TlF3%2C%20HgF2%29=%3Cc9bc8726-daef-4af6-a684-78f67934a05c%40tuwien.ac.at%3E>
/Sat Nov 11 18:26:57 CET 2023/
* Previous message (by thread): [Wien] [WIEN2k] forrtl IO error in
x_nmr_lapw for Heavy metal structures (TlF3
%5D%20%5BWIEN2k%5D%20forrtl%20IO%20error%20in%20x_nmr_lapw%20for%20Heavy%20metal%0A%20structures%20%28TlF3%2C%20HgF2%29=%3Cc9bc8726-daef-4af6-a684-78f67934a05c%40tuwien.ac.at%3E>
/Sat Nov 11 18:26:57 CET 2023/
* Previous message (by thread): [Wien] [WIEN2k] forrtl IO error in
x_nm
05c%40tuwien.ac.at%3E>
/Sat Nov 11 18:26:57 CET 2023/
* Previous message (by thread): [Wien] [WIEN2k] forrtl IO error in
x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/033511.html>
* Next message (by thread): [Wien] s
Did you forget to run x_nmr -mode in1 ???
The error is in lapw1, it cannot read the in1 file. All other errors re
follow-up ...
One needs to inspect case.in1_nmr
Am 11.11.2023 um 17:28 schrieb Michael Fechtelkord via Wien:
Hello all,
I got a Fortran error during the lapw 1 / lapw2
Hello all,
I got a Fortran error during the lapw 1 / lapw2 subroutines in the
x_nmr_lapw script. The structures are simple (two atoms, most cubic
Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in
the theoretical 19F Chemical shift to compare to the experimental.
The
unctional pa...
wien2k-algerien1970.blogspot.com
From: Wien on behalf of Safae
Benyoussef
Sent: Thursday, November 2, 2023 1:56 PM
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] WIEN2k-3233
Hello,
I am writing to seek your assistance in testi
I'm not a python expert, but when I google "python print" it tells me
that the "f-strings" like
> print(DEFAULT_PREFIX + f"SCRATCH = {scratch}")
> ^
> SyntaxError: invalid syntax
are supported only in python 3.6 or later.
Most likely, you
Hello,
I am writing to seek your assistance in testing Example 5 of the tutorial
for Raspberry Pi - TaAs.
I have encountered several issues while attempting to run this example.
Despite my efforts to resolve them by using both the Wein19, Wein21, and
Wein23 versions, the same errors persist:
d
Hi,
I can confirm the problem, thank you very much for the report.
It seems that my previous fix, posted on 18.June 23, only partially
fixed the problem (probably just for one atom).
Please use the attached l2main.F for all lapw2_mpi calculations with the
-tau switch (mBJ or meta-GGAs).
Gracias, Thank you, I will check it.
Pablo
There is a brief mention on p71 of the UG, which is a bit condensed. So, some
details.
As has been stated many times on this list, the appropriate RKMAX depends upon
the RMT & the desired accuracy. In addition, the
There is a brief mention on p71 of the UG, which is a bit condensed. So,
some details.
As has been stated many times on this list, the appropriate RKMAX depends
upon the RMT & the desired accuracy. In addition, the k-mesh should be that
which gives an appropriate density in reciprocal space. Also
In this version there are changes, where I can find about them?
For example, in
Gd_1.25 Sr_0.75 Ni O_4
after "init" I got
R-MT*K-MAX=5.96
GdSrNiO4-3.klist;
1 2 2 7 28 8.0 -7.0 1.5 147 k, div: ( 7
7 2)
2 2 6 728
Really thanks for your support
On Sat, 15 Apr, 2023, 1:26 pm Laurence Marks,
wrote:
> There are several standard methods:
>
> 1) Use ssh to login remotely, and then run commands in terminal mode or as
> batch/slurm jobs.
>
> 2) Use ssh with X tunneling, then run an X-server on your local
There are several standard methods:
1) Use ssh to login remotely, and then run commands in terminal mode or as
batch/slurm jobs.
2) Use ssh with X tunneling, then run an X-server on your local machine and
create an xterm window or similar and run or batch/slurm jobs.
3) After using ssh to login
Thank you Pavel
On Fri, 14 Apr, 2023, 3:20 pm Pavel Ondračka,
wrote:
> Hello Chithra,
>
> it all depends on you network settings, in theory all you need is a
> public IP and open ports. But this forum is not the good place to ask,
> check with you local area network admin (who will also surely
Hello Chithra,
it all depends on you network settings, in theory all you need is a
public IP and open ports. But this forum is not the good place to ask,
check with you local area network admin (who will also surely talk you
through the potential security risks).
Best regards
Pavel
On Fri,
Sir
I have installed Wien2k software on my local area network Desktop. Can I
access my Wien2k software from outside Local area network. Is it possible.
please help me.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
I only compiled on Linux, and I suspect Peter did as well. Maybe others
have in OSX?
You should probably check the compiler options for anything specific to
OSX, and . The errors entering xcpot1 indicates something major wrong with
the compilation.
N.B., it may not matter but I do not understand
Dear All,
Recently I upgraded my Mac OSX system to Monterey.
I also downloaded and installed Intel oneAPI 2022.1.0 on the system.
1/ The compilation of wien2k.21.1 (and wien2k.19.1) seems to be successful.
[I only want to install the k-point coarse-grained wien2k on the system.
After I
*1*. I performed volume optimization for different exchange
functionals (GGA and LSDA) and I got different optimized values, which
is not a surprise for me. My question is: Do I need to perform volume
optimization again after I add spin-orbit coupling as a second
variational method to
Regarding 1, you may want to look at past posts with good advice related
to that:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02246.html
Hello
I am a new user of WIEN2k, and I am using WIEN2k_21.1 on the slurm cluster
(intel) system. I have two questions with regard to proper usage of wien2k
for DFT calculations:
*1*. I performed volume optimization for different exchange functionals
(GGA and LSDA) and I got different optimized
There could be several problems.
One is how the permissions are set.
The idea is that the "others" have no access at all,
while the wien2k directory should belong to a special group (eg group
"wien2k") with rx permission; and all users, belonging to this group can
then use wien2k "in
Dear wien2k team and developers
I would like to install wien2k_19 on cluster.
However, I asked the team of HPC to not to permit public to use it.
It happened but they are not able to execute it from any directory except from
wien_root directory
How can I execute it from any directory.. I know
Dear REKHA SOLANKI, (email: wien@zeus.theochem.tuwien.ac.at )
Thank you very much for your WIEN2k registration.
You (or the organisation specified in the payment-section of the
online registration) will receive an invoice by not sent within
the next days.
After we received the payment, we will
Dear WIEN2k users,
We published recently a paper on WIEN2k in J.Phys.Chem.:
WIEN2k: An APW+lo program for calculating the properties of solids
P. Blaha, K.Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks,
J. Chem. Phys. 152, 074101 (2020)
https://doi.org/10.1063/1.5143061
It
Concerning a), I believe you should ignore the "error" as not relevant (at
least that is what I was told).
For b), I believe the extend potential is an experimental feature, I would
not use it.
For c), are you using a core hole (full or patial)? Is your hole spin
polarized? You will get a
I'm not an expert on telnes3, but some comments below.
The WIEN2k 19.1 usersguide [1] on page 202 has:
/case.vtotal (I). Total crystal potential (can be generated by lapw0).
Read if EXTEND POTENTIAL is used./
From that statement, I suppose it means that after a spin-polarized
calculation
Dear WIEN2k users,
Please save the date:
27th W I E N 2 k - W O R K S H O P + " B L A H A - S y m p o s i u m "
(40 years of DFT based simulations of solids with the WIEN2k code)
29. June - 4. July 2020 in Vienna, Austria
This year the workshop will be again at the TU Vienna, but in
Two guesses
1) You probably have the Lu 4f states incorrectly at the Fermi energy
giving a metal.
2) The Vasp optimized position might have incorrectly broken the spacegroup
symmetry so AFM won't work.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
Dear Wien2k experts and users,
I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure) using
Wien2K 19.1 and confused by several questions. I would be very appreciated
there is any suggestions. To be specific, some main parameters are listed as
below:
Normal spin-polarized
Dear Wien2k experts and users,
Recently, I’m calculating the EELS spectra of a spin-polarized system (LuFeO3
related material) using Wien2K 19.1. I followed the guide in the manual but
some errors happened and I can’t figure out how to solve it.
(a) After invoking ‘x tenels3 -up’, there was a
thank you, Peter and Pavel, for the clarifications.
On Thu, 12 Dec 2019 at 14:06, Pavel Ondračka
wrote:
> I concur.
>
> In general for the serial test case on modern CPU (avx2 instructions)
> your runtime should be around or below 30seconds for single thread.
>
> However as this is almost 10
I concur.
In general for the serial test case on modern CPU (avx2 instructions)
your runtime should be around or below 30seconds for single thread.
However as this is almost 10 years old mobile CPU with just avx
instructions the total runtime of slightly above 1 minute is expected.
Regarding
It is perfectly ok for your hardware.
The cpu time is not so important for you, what counts is the WALL-time
(this is the time it really takes until it finishes).
You can see that Hamilt parallelizes fairly well (3.7 vs. 12.3 seconds /
speedup factor 3.3), HNS is not so good (3.8 vs. 8.8 s /
Hi everybody:
I just finished updating my wien2k installation to 19.1 with openMP support
(linux (4.19.88), gfortran (9.2.0), openblas-lapack-openmp (0.3.7), fftw3
(3.3.8), libxc (4.3.4)), and patches from "
https://github.com/gsabo/WIEN2k-Patches;.
I intend to use it for relatively small cases
Of note, if the XSEDE in your subject line uses slurm as in the
documentation here:
https://portal.xsede.org/documentation-overview#compenv-jobs
You likely need the SLURM_JOB_NODELIST variable as given in your slurm
documentation. For example, the slurm documentation (currently Version
Comments:
Edison does look retired [1].
Based on the usage of hostname in Bushra's job file (below), it looks
like that is configured for a shared memory super computer.
However, if the super computer is not a shared memory (single node)
system but a distributed memory (multiple node)
Dear Bushra,
I hope you are using the same cluster you are using before (NERSC:
cori/edison).
>From your job file it seems that you want to submit job on edison (28
cores).
Please make sure that edison is still working. My available information
says that edison has retired now. Please confirm
What means: " does not work" ??
We need details.
On 11/3/19 10:48 PM, BUSHRA SABIR wrote:
Hi experts,
I am working on super computer with WIEN2K/19.1 and using the following
job file, but this job file is not working for parallel run of LAPW1.
Need help to improve this job file.
#!/bin/bash
Hi experts,I am working on super computer with WIEN2K/19.1 and using the
following job file, but this job file is not working for parallel run of LAPW1.
Need help to improve this job file.#!/bin/bash#SBATCH -N 1#SBATCH -p RM#SBATCH
--ntasks-per-node 28#SBATCH -t 2:0:00# echo commands to stdout#
Comments below.
Dear Wien experts,
When I calculated charge densities of cubic TiC using lapw5 in WIEN2k
13.1, I found the valence charge density is bigger than the total
charge density.
During the calculation, I constructed the case.in5 file first and then
did ‘x lapw5’. I used ‘VAL’ in
Dear Wien experts,
When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I
found the valence charge density is bigger than the total charge density.
During the calculation, I constructed the case.in5 file first and then did 'x
lapw5'. I used 'VAL' in case.in5 for valence
You are using a very old WIEN2k version.
At that time x lapw5 would ALWAYS produce "clmval".
So the ONLY way to produce the total density was to edit lapw5.def and
case.in5 to set the correct values and then run lapw5 lapw5.def
The latest WIEN2k has several switches
Dear All,
When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I
found the valence charge density is bigger than the total charge density.
During the calculation, I constructed the case.in5 file first and then did ‘x
lapw5’. I used ‘VAL’ in case.in5 for valence charge
This seems to be a simple error, overlapping spheres, you have RMT=2.5
De: Wien en nombre de Aamir Shafique
Enviado: miércoles, 31 de julio de 2019 08:41 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] wien2k error during initialization
Dear wien2k
Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained
structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-> check in 01.outputnn for overlapping spheres,
coordination and nearest neighbor distances
Dear wien2k users,
This is the final announcement about our wien2k workshop. There are
still a few open places available and registration is still possible.
Further details and the program is now on our website:
http://www.wien2k.at/events/ws2019/
Looking forward to see you there.
Peter
For the next release we will prepare a script like:
check_minimal_software_requirements.sh, which will be a bash script and
thus should run everywhere, because it seems that on some systems not
even a csh is installed by default.
It will check for tcsh and either instructs the user to
I strongly suggest the loop. In general use, the length of some of the
variables could be too large even for tcsh. I don't think it is robust to
assume that, for instance, $ELPA is /opt/elpa when it could be a 200+
character long "Some Disk"/"Some Partition"/"Some UserName"/elpa etc.
(Let's assume
Hello all,
If I understand correctly, sed is the main problem. So, isn’t there an
alternative to sed? (e.g. awk, perl, python,…).
Best regards,
Pascal
Pascal Boulet
—
Professor in computational chemistry - DEPARTMENT OF CHEMISTRY
Aix-Marseille University - Avenue Escadrille Normandie Niemen
*tcsh solution*
If this solution is adopted, I suggest only changing the siteconfig_lapw
script with csh to tcsh.
Advantages:
1. Simple KISS solution of changing csh to tcsh
2. Developers (e.g. [1]) using csh symbolic link to tcsh do not
introduce tcsh code into a csh script
3. WIEN2k
While splitting it in two might work, you are relying upon variables such
as $ELPAROOT only being a certain length, so there is the possibility that
it might still break. A code such as (schematically)
cp Makefile.orig Makefile.tmp1
for i in FOPT FPOPT ...
do
A=_${i}_
B=\$I
sed s/$A/$B/
FYI, it looks like the string cannot go much longer than from "sed -e
"s^_FOPT_^$FOPT^" < Makefile.orig" to "sed -e "s^_ELPA_LIB_^$ELPA_LIB^"".
If you can split the string in half over two alias, then that would
likely allow csh to work on Ubuntu 18.04.2 just fine:
I did a little checking on the web, and this appears to be a not uncommon
issues, e.g. Google "csh word too long bug". The link at
https://stackoverflow.com/questions/32781476/linux-how-to-solve-word-too-long-in-suse10-os
and some others indirectly provide ways which could be used to determine
I could verify the problem.
The updated fixed siteconfig_lapw will be on the web soon.
On 6/14/19 7:21 AM, Gavin Abo wrote:
The siteconfig_lapw script of 19.1 seems to have an issue where lib is
missing in the libxc path.
In siteconfig_lapw, lines 1097-1099 are:
set tmp_xc =
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