I tried the files you sent me.
When I click on the "ErrorInfo" button, it gives me:
At line 125 of file wn_readbakgegn.f (unit = 8, file = 'case.outputkgen')
Fortran runtime error: Bad integer for item 1 in list input
Based on the XCrySDen mailing list post for that error at:
http://www.democr
Does your structure for this SO+U case allow a shifted k-mesh [1]? If
so, make sure during "x kgen" that you selected the non-shifted k-mesh
as the XCrySDen website [2] says:
"File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi
surface creation. After several steps the Fermi
Dear Prof. Blaha,
Sorry to disturb you again. I have followed all the steps as suggested by
you.
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
I have concatenated all the case.output files into a single file
case.output1up
then performed x lapw2 -so -fermi -up -p, opened xcrysden and clicke
Probably a trivial error in my instructions:
In a spin-polarized case the concatenation must of course go into
case.output1up
On 08/13/2018 11:32 AM, Anup Shakya wrote:
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
Then I have concatenated all the case.outputso_* files (all the 72
case.output files) into a single case.output1 file.
then performed x lapw2
Almost everything is wrong. We have described this in detail only a few
weeks before. You must search the mailing list.
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up -p
This would "double count" the orbital potential. In spin-orbit
calculations -orb switch MUST be added ONLY in
Dear All,
I am having problems in calculating the Fermi surface of a system using
GGA+SOC+U. I have calculated DOS and band structure and the calculations
were fine. For Fermi surface calculations I performed the following steps:
x kgen
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up -p
I don't know for sure, but it might be that the /localscratch permission
denied errors make the parallel calculations broken.
To fix that, the cluster administer would probably have to give you file
permission to use /localscratch or /localscratch would have to be
changed to a directory that y
Did you already try to run an L(S)DA+U calculation without restarting from a
previous L(S)DA one ?
Also, I am not sure the -dm option is necessary in this case.
W.
De: "shaymlal dayananda"
À: "A. Mailing List for WIEN2k Users"
Envoyé: Mardi 7 Août 2018 14:49:33
Ob
On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda
wrote:
Dear Developers and users
I am in a trouble that I could not recover my problem yet.
I tried all of your suggestions. I am summarizing them below.
1. I finished runsp_lapw -NI -p -ec 0.0001 correctly and saved the files.
Dear William
Thank you. I got it.Prasad
On Tuesday, July 31, 2018, 12:27:57 p.m. CST, William Lafargue-dit-Hauret
wrote:
case.vector* files are located into the SCRATCH directory. If you would like to
redefine it for a specific job, you can add the option "-scratch
directory_name"
case.vector* files are located into the SCRATCH directory. If you would
like to redefine it for a specific job, you can add the option "-scratch
directory_name" to the run_lapw command (Section 5.1.4 UG).
Best,
William
Le 31/07/2018 à 20:16, prasad jayasena a écrit :
Dear William
Thank yo
Dear William
Thank you. The calculation is running now. Hope it will finish smoothly
Is there a way to set this vector files to generate in the proper place instead
of in the working directory? (Or to set DOS to get the files from working
directory?)
Thank you again for the prompt reply
P
Dear Prasad,
case.vectorup/dn must be present in the scratch directory, not in the
working directory.
Best,
William
Le 31/07/2018 à 19:55, prasad jayasena a écrit :
Dear developers and users
I am using wien2k 17.1 version. I recently completed scf calculation
without any error (runsp_lap
Dear developers and users
I am using wien2k 17.1 version. I recently completed scf calculation without
any error (runsp_lapw -p -i 140 -ec 0.1 -cc 0.0001 -NI).
Now I tried calculation of DOS. But when I try x lapw2 -p -up -qtl I am
getting the following error.
running in single mode
fo
You should compile all programs again with siteconfig. However, before
you do that, you must change your compiler settings to target the
correct architecture for your system.
ifort -o ./nn struk.o variable_fields.o nn.o dirlat.o ord2.o
reduce_alloc.o bvan.o -O1 -FR -mp1 -w -prec_div -pc80 -p
20.07.2018 10:36, Subhasis Panda wrote:
As suggested by you, we checked for the nn directory in Wienroot & it
was not there. So we copy it from SRC_nn. Then ls - l command show read
write option but not excution option (x). So by chmod +x we make it
excutable option. Then from w2web initialize
Dear Sir,
As suggested by you, we checked for the nn directory in Wienroot & it was
not there. So we copy it from SRC_nn. Then ls - l command show read write
option but not excution option (x). So by chmod +x we make it excutable
option. Then from w2web initialize caln following errors are showing
No output is showing after using the command "grep -ie error compile.msg".
This is regarding installation of Wien2k 17.1 version on a desktop PC
having core i7 with ubuntu
16.04 operating system, fortran compiler ifort, math libraries MKL.
Seems expected as your compile.msg below suggests th
Dear sir,
No output is showing after using the command "grep -ie error compile.msg".
This is regarding installation of Wien2k 17.1 version on a desktop PC
having core i7 with ubuntu
16.04 operating system, fortran compiler ifort, math libraries MKL.
I have another problem.
I have successfully in
Use "grep -ie error compile.msg"; what you included are not errors
On Sat, Jul 7, 2018, 11:32 Subhasis Panda wrote:
> Dear Sir,
>
> As suggested by you errors from the compile.msg are as follows.. Kindly
> suggest me what to do now to fix it.
>
> rm -f struk.o variable_fields.o nn.o dirlat.o or
Dear Sir,
As suggested by you errors from the compile.msg are as follows.. Kindly
suggest me what to do now to fix it.
rm -f struk.o variable_fields.o nn.o dirlat.o ord2.o reduce_alloc.o
bvan.o struk.P variable_fields.P nn.P dirlat.P ord2.P reduce_alloc.P
bvan.P nn.prj dirlat.prj ord2.prj reduc
The problem clearly says: nn not found.
Most likely, the installation (compilation) did NOT work properly.
Check for the presence of/home/anupriya/WIEN2k_17.1/nn
if it does not exist,
cd SRC_nn; cat compile.msgand check for errors.
Am 05.07.2018 um 08:36 schrieb Subhasis Panda:
D
Dear All,
I have installed Wien2k 17.1 version on a desktop PC having core i7 with
ubuntu
16.04 operating system, fortran compiler ifort, math libraries MKL. When I
was generating the structure of any material, RMT is not calculated
automatically. Again if I am giving RMT manually and during init
Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for
predicting the work function. However I ended up with an error. Can someone
suggest me a way to do it please.
Fatal Error occured:
Unknown lattice type: CYZ
Thank you
Prasad_
At least on our SLURM system, mpirun is not supported and you have to
use srun instead.
In siteconfig, there is even an option "ifort + slurm"; why not trying
to use these defaults ?
Am 29.06.2018 um 00:23 schrieb venkatesh chandragiri:
Dear Wien2k users,
I have forwarded the suggestions give
[renwei@ln3%th2 ~]$ which mpirun
/usr/local/mpi3/bin/mpirun
*31 mpirun: Command not found.*
Similar to the "manpath: command not found" and "libmpi.so.12 => not
found" errors that you say are gone now, the mpirun seems to be
installed okay on one of the nodes but it seems like it is not instal
You will need to talk more to your sysadmin (maybe show this email).
The simple one is the line
*31 mpirun: Command not found.*
This means what it says -- mpirun is not in your PATH and/or some other
command is needed. This is being set in $WIENROOT/mpirun.
The other one
*32 setrlimit(): WARNING
Dear Wien2k users,
I have forwarded the suggestions given by Prof. Gavin as well as Prof.
Marks to the cluster administrator and now it seems that those earlier
errors was rectified. However, there are still more errors coming out when
I am submitting my job into SLURM based queuing process and st
Did you try to add "-s lapw1" in your command line dedicated to the
DFT+U calculation ? Remove any *dmat* files before.
W.
Le 26/06/2018 à 22:46, shaymlal dayananda a écrit :
Dear William
It is a error (messed up with another case.dayfile ) in the mail when
I copy the day file to the mail,
Dear William
It is a error (messed up with another case.dayfile ) in the mail when I copy
the day file to the mail, other than that , the problem and the errors are the
same.
Thank youDaya
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeu
Hi,
I noticed in your dayfile your filenames and directory name are
inconsistent.
--
case.dayfile is ;
Calculating *U3O8-8.5-5000* in /scratch/WIEN2k17/*UB-8.5-5000*
on gra144 with PID 28448
...
--
William
Le 26/06/2018 à 21:29, shaymlal dayananda a écrit :
Dear Prof. B
Dear Prof. Blaha
Thank you for your reply, I tried your instructions, but I am afraid that I am
still getting the same error.
This is what I did1. I copied case.energyup/dn as case.energyup_1/dn_12 copied
case.dmatup_old and case.dmatup_old to case.dmatup and case.dmatup3. removed
*.bro* ( Bu
Dear Prof.Blaha
This is a reply to my original question
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But
I couldn't directly send the reply because it went for moderator approval two
times and didn't appear in the mailing list. So I am sending this as a new
mail.
Now you copied the error message and then everything is clear:
There is a problem in orb with the energy files, when switching from a
sequential to a parallel calculation.
In wien17.1 when you have a case.dmat* file, you also need
case.energyup/dn or with -p a case.eneregyup_1 file.
This pro
Dear Prof. Blaha and Gavin
Thank you for your valuable comments. I followed them but I am not successful
yet.>I am copying case.inorb and case.indmc here. In my system there are
two types of U (atom1 and atom 2) and I want to add Hub-U in their f-shells.
Please let me know if there are issue
Let me add something to that:
If I remember correctly, if there is a problem with either the inorb or
indm(c) files, I believe there is typically a forrtl error produced in
the standard error/output. The forrtl error is usually helpful for
narrow down what particular problem the input file ha
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am trying to do some test cases. Unfortunately our computer
supporters could not make the job submission script with interface, so I do it
manually.
I tested the scf calculation with
Probably you have wrong/inconsistent case.inorb and case.indm files (why
do you have both indm and indmc ?? You should have just one file
depending on inversion or no-inversion). Make sure they set the same
density matrices.
Eventually remove *dmat* and rerun.
Am 20.06.2018 um 01:52 schrieb sh
Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission
manager. I am trying to do some test cases. Unfortunately our computer
supporters could not make the job submission script with interface, so I do it
manually.
I tested the scf calculation with
The "ssh cn308 ldd $WIENROOT/lapw0_mpi" is finding files for your ifort
installation like
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/lib/intel64/libmkl_scalapack_lp64.so
just fine. So your environmental variables seem to be setup and working
fine on both nodes. It looks like the
/opt/int
Dear Prof. Marks,
I did "ssh othernode ldd $WIENROOT/lapw0_mpi".
=
[renwei@ln3 ~]$ ssh cn308 ldd $WIENROOT/lapw0_mpi
/THFS/opt/intel/composer_xe_2013_sp1.3.174/mkl/bin/mklvars.sh: line 118:
manpath: command not found
linux-vdso.so.1 => (0x7fffd8fff000)
libfftw3_mpi.
cd $WIENROOT
edit parallele_options and setUSE_REMOTE and MPI_REMOTE to zero.
Then there is no ssh anymore. (But you can use only one node for k-parallel)
Regards
Am 16.06.2018 um 12:02 schrieb venkatesh chandragiri:
Dear Prof. Gavin,
I am using slurm based environment for running the job
Dear Prof. Gavin,
I am using slurm based environment for running the jobs. I have attached
the typical script I made to submit the job. Although, I kept export &
source of LD_LIBRARY_PATH and path to the compilervars.sh, I have also
source them again by keeping them in separate "myenev" file.
==
Gavin has already answered in large part, but let me add a little. You have
two questions/issues which are probably unrelated:
***
1) Is my ssh working?
I suggest that you test this by itself, for instance by running "ssh
othernode" from your head node, and also execute some simple commands that
wa
As pointed in my mail I kept all the variable paths to bashrc file as
well as in the jobscript file.
You didn't mention you were using a job script. I assumed you weren't.
That may be important. Some queue systems require a flag in the job
script to export the environmental variables corr
Dear Prof. Laurence Marks,
thanks for your reply. As pointed in my mail I kept all the variable paths
to bashrc file as well as in the jobscript file. Also I did the "ldd
lapw1c_mpi"
the output is ==
[renwei@ln3 ~/venky/soft/wien2k]$ ldd lapw1c_mpi
linux-vdso.so.1 => (0x7ffd
If I understand you email correctly, the lines
"/THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: libmpifort.so.12: cannot open shared object file: No such file
or directory
/THFS/home/renwei/venky/soft/wien2k/lapw0_mpi: error while loading shared
libraries: lib
Dear wien2k users,
I forgot to mention in my earlier mail that I have already have .ssh folder
in the server where wien2k installed and already copied the key in the
id_rsa.pub file to authorized_keys file . But I don't know why the second
error (when I used .machines file without lapw0 line) came
Dear wien2k users,
Although, I have successfully completed "init_lapw". I got errors when
runned the .machines one with including the lapw0 line and the other
without including it.
I have already kept the all the linking paths in .bashrc file which are
given below,
export
LD_LIBRARY_PATH=$LD_LI
Dear Prof. Gavin Abo,
I am very much grateful to you for your elaborate explanation of installing
ifort variables. I did find /opt -name "libimf*" and it gave find:
`/opt/test': Permission denied
find: `/opt/intel/ism/lib': Permission denied So I tried to search the
libimf.a manually (Before I use
The libimf.a & libimf.so will not be were you installed WIEN2k. Those
two files should be were the Intel Fortran compiler was installed,
because they should come with the ifort program.
If ifort was already installed by the manager(s) of your cluster (i.e.,
administrators, help desk team, or
Dear Prof. Gavin Abo,
thanks for your quick reply. I searched for libimf.a & libimf.so in the
remote cluster where I was installed wine2k. But I could not found them. I
already wrote the "source /path to compilevars.sh intel64" in .bashrc of my
directory/user account. Now, I want to install myself
I believe the __libm_sse2_sincos symbol is defined in the files called
libimf.a or libimf.so. If the Intel Fortran compiler is installed in
the default location, then both of those files are usually in the
/opt/intel/lib/intel64 directory on a 64 bit system. Do those two files
exist on your sy
Dear wien2k users,
I have successfully complied Wine2k_16 and start to run init_lapw for the
MnSb compound. Up to kgen it was successfully done. But for dstart it shows
error as given below.
===
next is dstart
> dstart -c -p(22:46:57) run
Refer to the previous post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08969.html
On 5/31/2018 11:51 AM, Luc Fruchter wrote:
Hi,
While running a case, I have noticed that the lapw1/2.error file is
not empty, and contains 'Error in lapw1/2'.
However, this does NOT stop t
Hi,
While running a case, I have noticed that the lapw1/2.error file is not
empty, and contains 'Error in lapw1/2'.
However, this does NOT stop the case.
Could this be related to the parallel mode that I use ?
Indeed, I have noticed that this did not happen in the preceding similar
case tha
Probably the same change should be made there.
One problem: It could be that for some weired structures this lower tol
value leads to other problems
On 05/17/2018 10:59 AM, Gavin Abo wrote:
In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay
or does the same change n
In WIEN2k 17.1, is tol=1.e-3 in SRC_symmetso/symmetso.f on line 110 okay
or does the same change need to be made too? Thanks in advance.
On 5/15/2018 11:43 AM, Peter Blaha wrote:
Of course the error occurs always, also when running x symmetry.
In init_lapw in batch mode, the error is catched
s@zeu im
Auftrag von Bartek Wiendlocha [bwiendlo...@tlen.pl
<mailto:bwiendlo...@tlen.pl>;] Gesendet: Dienstag, 15. Mai 2018 15:20
An: w...@zeus.theochem.tuwien.ac.a <mailto:wien@zeus.theoch
Betreff: [Wien] error in symmetry step (not seen by sgroup) Dear Wien2k
Users &a
.@zeus.theochem.tuwien.ac.at>] im Auftrag von
Bartek Wiendlocha [bwiendlo...@tlen.pl <mailto:bwiendlo...@tlen.pl>]
Gesendet: Dienstag, 15. Mai 2018 15:20
An: wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>
Betreff: [Wien] error in symmetry s
ids
> 01187 Dresden
>
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Bartek
> Wiendlocha [bwiendlo...@tlen.pl]
> Gesendet: Dienstag, 15. Mai 2018 15:20
> An: wien@zeus.theochem.tuwien.ac.at
> Betreff: [Wien] error in symmetry step (n
87 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Bartek
Wiendlocha [bwiendlo...@tlen.pl]
Gesendet: Dienstag, 15. Mai 2018 15:20
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] error in symmetry step (not seen by sgroup)
Dear Wi
Dear Wien2k Users & Developers, I have a strange problem with the
symmetry step (during the initialization procedure), seems not to be reported
to the mailing list before. My original system was rather a big one, so I
created a smaller struct file to track the error (attached). Struct file w
I've never used calLa_Pre.
Apparently your lattice has fcc structure and this program does not take
this into account.
It is either a programming error or an improper use of the program.
PS: Take the volume which calLa_Pre prints (352.8832 for 1 GPa),
multiply by four and take the cube-root.
Dear Wien2k developers and users
I have optimized the lattice geometry of a cubic NiTiSn half-Heusler alloys by
using both BPE-GGA and SCAN functionals.
After obtaining the EOS I had generated structure files at different pressure
values in the range from 1 to 15 GPa.
The generated lattice
That w2web error with gfortran is due to bugs in the band.pl and scf.pl
files. You need to apply the fixed files given in the mailing list
archive [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-July/026651.html ,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17169.ht
During execution of band structure task
at command x lapw1 -band
i am getting following message
Commandline: *x lapw1 -band *
Program input is: *""*
At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c')
Fortran runtime error: End of file
0.003u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0
This looks like the WIEN2k 17.1 w2web bug reported before [1,2].
Are you using the fixed band.pl and scf.pl from the mailing list [3] or
band.patch and scf.patch [4] for WIEN2k 17.1?
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html
[2]
https://www.mail-archive.c
It seems you forget the option -c.
More generally speaking to help users we need more details.
Best Regards
Xavier
Le 08/03/2018 à 04:45, Lalit Mohan a écrit :
My version is 7.1
During execution of band structure task
at command x lapw1 -band
i am getting following message
Commandline: *x
My version is 7.1
During execution of band structure task
at command x lapw1 -band
i am getting following message
Commandline: *x lapw1 -band *
Program input is: *""*
At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c')
Fortran runtime error: End of file
0.003u 0.000s 0:00.00 0.0%
Thank you so much M.Abo,
I replaced ilp64 by lp64 and I also typed the command "ulimit-s unlimited" in
the terminal as shown in [1]. Now it is working perfectly.
Best Regards,
Hamdy
Le mardi 30 janvier 2018 à 04:31:12 UTC+1, Gavin Abo
a écrit :
What Intel Fortran version did you use
What Intel Fortran version did you use to compile WIEN2k (e.g., terminal
command: ifort -v)? What serial compiler settings did you use to build
dstart in single mode (e.g., terminal command: cat
$WIENROOT/WIEN2k_OPTIONS)?
There is a higher chance that the error is caused by a broken version o
Dear users,
I am running Wien under fortran compiler. The purpose of my calculations is to
have the vibration modes of PbBr4 (1D chain).To do so, I generated, using the
Phonopy program, 30 supercells starting from the PbBr4.struct. The problem is
that I did not achieve the initialization. After
If you're still using some version of composer 2017 as was mentioned
previously [1], the "input statement requires too much data" error might
be due the Intel compiler version that you are using. You might try
googling or searching the Intel forum as that seems to be a known issue
with some of
Almost certainly lapw1 failed. When you have an error, you should always do:
1) cat *.error
2) Look at the end of the relevant output files.
Without other information I doubt that anyone can say more, there are
many possibilities.
On Thu, Jan 25, 2018 at 9:37 AM, mostefa djermouni
wrote:
> Dear
Dear Peter BLAHA and WIEN2K users,
I have 80-atoms calculation and after the first cycle of SCF, I got this error :
LAPW0 END
LAPW1 END
LAPW1 END
forrtl: severe (67): input statement requires too much data, unit 10, file
/home/mostefa/WIEN2k/NOURIA/PFN_17.1/PFN_SCF/PFN/./PFN.vectorup
Image
Dear Prof. Blaha and Mr. Gavin Abo,
Thank you very much for all the suggestions. I uninstalled the csh from
the system and the pre installed tcsh (tcsh 6.18.01 (Astron) 2012-02-14
(x86_64-unknown-linux)) worked fine to fix the problem (If: Expression
Systex) with the command ./siteconfig_lapw.
I tested siteconfig_lapw on a live USB stick [
http://www.democritos.it/pipermail/xcrysden/2017-December/001902.html ].
Does pwd return the location of where WIEN2k was installed?
ubuntu@ubuntu:~$ cd $WIENROOT
ubuntu@ubuntu:~/WIEN2k$ pwd
/home/ubuntu/WIEN2k
Does the WIEN2k_INSTALLDATE file exi
Try to replace in the first line of siteconfig_lapw the "csh" with "tcsh"
On 01/23/2018 11:16 AM, Sourav Dey wrote:
Dear Prof. Peter Blaha,
I have already installed tcsh in Ubuntu. When I typed the command
"tcsh --version" to know the version of tcsh I am using, it says the
following.
Dear Prof. Peter Blaha,
I have already installed tcsh in Ubuntu. When I typed the command "tcsh
--version" to know the version of tcsh I am using, it says the following.
tcsh 6.18.01 (Astron) 2012-02-14 (x86_64-unknown-linux) options
wide,nls,dl,al,kan,rh,nd,color,filec
When I typed the comm
Maybe a problem with your csh.
On most, but not at all systems by now the csh and the tcsh are the
same. Maybe not on your system.
What do you get with:
csh --version
tcsh --version
Eventually use (install ?) tcsh instead of csh.
On 01/23/2018 05:22 AM, Sourav Dey wrote:
Dear MrGavin Abo,
Dear MrGavin Abo,
Thank you for your suggestions. As per your guidelines, I have set the
LC_NUMERIC=en_US.UTF-8 in the locale settings. If I type locale from
terminal now, it shows the following.
LANG=en_US.UTF-8
LANGUAGE=en_US.UTF-8
LC_CTYPE="en_US.UTF-8"
LC_NUMERIC=en_US.UTF-8
LC_TIME="en_US.U
The ilp64 in your R_LIBS cannot be used for WIEN2k, you must use lp64 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08707.html
].
For composer 2017, you might also need "-assume nobuffered_io" in the O
line [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg
Dear Peter BLAHA and Wien2k users,
I have Linux Debian 9 architecture with ifort: composer 2017 and i7 7700
possessor.
I did my compilation without error message, After calculation of GaAs example
I get this error:
LAPW0 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: sev
In the terminal, type the command [1]: locale
Is LC_NUMERIC set to en_US.UTF-8? If Linux is installed with a language
other than English, the WIEN2k scripts like siteconfig_lapw sometimes
don't run properly.
The "if: Expression Syntax" can happen if one side of the operator in an
if stateme
Dear Prof. Blaha and Prof. Schwarz,
I have downloaded the WIEN2k 17.1 code and am trying to install it in a
Ununtu 16.04 LTS version desktop. The hardware configuration is : intel
i5 quadcore processor, 1TB hardisk and 8 GB RAM. I have installed
gfortran compiler and csh in Ubuntu. I am getting a
Dear Prof. P. BLAHA and WIEN2k users:
I want to study an antiferromagnetic compound but the calculation stops
every time giving this error
forrtl: severe (64): input conversion error, unit 17, file
/home/.../AFM.clmvalup_28
Image PCRoutineLineSourc
The message indicates a problem occurred in lapw0. Beyond that, there
is not enough information to help.
As the message says, you have to check the ERROR FILES (cat *.error) for
any additional error information.
You should also check the standard output in the terminal, or if you are
using
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thank you for you replt, i used cgrace, it worked
On Sat, Dec 16, 2017 at 7:27 PM, Gavin Abo wrote:
> After running "x tetra", did you run "dosplot2_lapw -i" (see section
> 5.10.5 dosplot2_lapw [1]) or "Cgrace_dos_lapw" (see section 5.10.6
> Cgrace_lapw, Cgrace_conf_lapw and Cgrace_dos_lapw [1])
After running "x tetra", did you run "dosplot2_lapw -i" (see section
5.10.5 dosplot2_lapw [1]) or "Cgrace_dos_lapw" (see section 5.10.6
Cgrace_lapw, Cgrace_conf_lapw and Cgrace_dos_lapw [1]) in a terminal
while in the case directory?
On the other hand, there is no mention of SUM-DOS option for
Greetings Wien2k users,
I would like to sum the total DOS of all atoms present in the cell of a
certain element, or just to sum say eg and teg orbitals.
I modified the case.int so as to put :
e.g.
SUM: 1 2
1 2
run tetra but the plot does not show up for some reason.
How it is done ?
--
AHMANI
Dear Professor Peter Blaha,
I am using WIEN2k 17.1 version to compute the NMR chemical shifts of a
compound. All part of calculations has completed and I also got
case.outputnmt_integ file but there were not written the final NMR chemical
shifts at the end of the file. I got this error:
[1]E
In your .bashrc, you can see:
export SCRATCH=/home/mmk/WIEN2k/lapw
If you want to store the scratch files in the case directory itself,
change it to [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg
Dear All
We are getting the following error when we are doing SCF calculations for
large molecules but for smaller compounds it is fine.
Error in LAPW2
'LAPW2' - can't open unit:
10
'LAPW2' -filename:
/case.vector
'LAPW2' - status: unknown form:
unformatted
case.ve
Dear Wien2k users,
I am getting the following error while running
the above command for wannier functions. Please tell me where I am wrong.
forrtl: severe (39): error during read, unit 32, file
/home/ramu/Rambabu/WIEN/GaAs/WANN/WANN.chk
Image PC
Seems a bit odd. Usually, if you see that error, it first occurs
earlier during initialization (i.e., dstart in init_lapw) or during a
lapw step during the scf calculation [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04721.html
].
It depends a bit on how you configure an
Dear All
While running a band structure calculation, I got the following error:
*dstart: error while loading shared libraries: libmkl_intel_lp64.so: cannot
open shared object file: No such file or directory*
Could someone help me to resolve this issue?
Thanks and Regards
Muralikrishna M
__
As the error message tells you, it cannot find the dstart executable
file. Either you need to compile to create the file with siteconfig,
fix the WIENROOT (and/or PATH) variables in your .bashrc, or try the
pre-compiled executables (WIEN2k_17.1_executables.tar.gz).
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