Re: [Wien] Error while running IRelast - calljob_lapw

[Laurence Marks]

Color is not a good diagnostic as it varies with OS, terminal and user
preferences. Often executables do not show as green, so this answer is not
correct.

Look at https://www.baeldung.com/linux/bash-check-file-executable for how
to read the output of the "ls" command. This will always work.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Sep 6, 2022, 5:07 AM Morteza Jamal via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Please check whether initIR_lapw is as an Executable program or not.
>
> Usually color of EXE program is as green color when you get "ls" in
> terminal.
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Re: [Wien] Error while running IRelast - calljob_lapw

[Morteza Jamal via Wien]

Please check whether initIR_lapw is as an Executable program or not.

Usually color of EXE program is as green color when you get "ls" in terminal.
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[Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

Dear all,

While running elastic constant of cubic TiC, this is the error encountered

root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
 \n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp
head: cannot open 'TiC.inm' for reading: No such file or directory
head: cannot open 'TiC.inm' for reading: No such file or directory
no TiC.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

>   stop error
-

ERROR status in Styp3_-2.0


I have tried earlier given solutions (below) but cant remove error.


  1. chmod +x *
  2.
  3."Please move (not copy) initIR_lapw from SRC_IRelast/script-elastic to 
WIEN2k

directory and then run it again."

  4.  giving path in initIR_lapw

Kindly help.



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Re: [Wien] Error : configure: error: could not find mpi library for --enable-mpi while installing fftw

[Gavin Abo]

I looked into this further, and below is my Ubuntu bash terminal output.


By removing mpicc from my environment, I was able to reproduce your 
reported error:



username@computername:~/fftw-3.3.10$ which mpicc

username@computername:~/fftw-3.3.10$ grep openmpi ~/.bashrc

username@computername:~/fftw-3.3.10$ ./configure FCC=gfortran CC=gcc 
MPICC=mpicc --enable-mpi --prefix=$HOME/fftw-3.3.10

...
checking for mpicc... mpicc
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
checking for MPI_Init in -lmpich... no
configure: error: could not find mpi library for --enable-mpi


To resolve it, I checked that mpicc was generated by "make all install" 
for Open MPI (in step 3 of [1]) in the bin directory:



username@computername:~/fftw-3.3.10$ ls ~/openmpi-4.1.4/bin/
aggregate_profile.pl  mpiCC    mpif77   mpirun  ompi-server 
orte-clean  orterun
mpic++    mpicxx   mpif90   ompi-clean  opal_wrapper 
orted   orte-server
mpicc mpiexec mpifort  ompi_info   ortecc    
orte-info   profile2mat.pl



Then, I added to my environment [2] mpicc:


username@computername:~/fftw-3.3.10$ gedit ~/.bashrc
username@computername:~/fftw-3.3.10$ source ~/.bashrc
username@computername:~/fftw-3.3.10$ which mpicc
/home/username/openmpi-4.1.4/bin/mpicc
username@computername:~/fftw-3.3.10$ grep openmpi ~/.bashrc
export PATH=$PATH:/home/username/openmpi-4.1.4/bin
export 
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/username/OpenBLAS:/home/username/openmpi-4.1.4/lib



Next, I ran mpicc to see what version it has:


username@computername:~/fftw-3.3.10$ mpicc --version
gcc (Ubuntu 11.2.0-19ubuntu1) 11.2.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.


Finally, when running configure, the error had gone away and the 
MPI_Init with "no" above can be seen to have changed to "yes" below:



username@computername:~/fftw-3.3.10$ ./configure FCC=gfortran CC=gcc 
MPICC=mpicc --enable-mpi --prefix=$HOME/fftw-3.3.10

...
checking for mpicc... mpicc
checking for MPI_Init... yes
checking for mpi.h... yes
checking for mpirun... mpirun
...


Your .bashrc does look correct.  After saving the changes to .bashrc, 
maybe you didn't reload the new .bashrc settings for example by running 
"source ~/.bashrc" (Or alternatively: closing/opening a new terminal, 
logging in/out, or by restarting the computer).



[1] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf


[2] https://help.ubuntu.com/community/EnvironmentVariables


Kind Regards,

Gavin

WIEN2k user


On 9/5/2022 9:36 AM, Gavin Abo wrote:


The openmpi-4.1.4 might not be installed.  What does "which mpicc" 
return as output?



On 9/5/2022 8:52 AM, AJAY SINGH VERMA wrote:

Dear all,
I am following below pdf to install wien2k


[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS
Fortran Compiler Version (gfortran --version): gfortran 11.2.0
WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release 14/4/2021)]



I have edited bashrc as follow for Openblas and openmpi



XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR
export XCRYSDEN_LIB_BINDIR
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/rashmi/OpenBLAS



PATH=/home/rashmi/openmpi-4.1.4/bin:$PATH
LD_LIBRARY_PATH=/home/rashmi/OpenBLAS:/home/rashmi/openmpi-4.1.4/lib:$LD_LIBRARY_PATH
export PATH
export LD_LIBRARY_PATH



While following the commands for installing fftw-3.3.10 and giving 
this particular command


./configure FCC=gfortran CC=gcc MPICC=mpicc --enable-mpi 
--prefix=$HOME/fftw-3.3.10


I am getting error

configure: error: could not find mpi library for --enable-mpi

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Re: [Wien] Error : configure: error: could not find mpi library for --enable-mpi while installing fftw

[Gavin Abo]

The openmpi-4.1.4 might not be installed.  What does "which mpicc" 
return as output?



On 9/5/2022 8:52 AM, AJAY SINGH VERMA wrote:

Dear all,
I am following below pdf to install wien2k


[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS
Fortran Compiler Version (gfortran --version): gfortran 11.2.0
WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release 14/4/2021)]



I have edited bashrc as follow for Openblas and openmpi



XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR
export XCRYSDEN_LIB_BINDIR
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/rashmi/OpenBLAS



PATH=/home/rashmi/openmpi-4.1.4/bin:$PATH
LD_LIBRARY_PATH=/home/rashmi/OpenBLAS:/home/rashmi/openmpi-4.1.4/lib:$LD_LIBRARY_PATH
export PATH
export LD_LIBRARY_PATH



While following the commands for installing fftw-3.3.10 and giving 
this particular command


./configure FCC=gfortran CC=gcc MPICC=mpicc --enable-mpi 
--prefix=$HOME/fftw-3.3.10


I am getting error

configure: error: could not find mpi library for --enable-mpi

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[Wien] Error : configure: error: could not find mpi library for --enable-mpi while installing fftw

[AJAY SINGH VERMA]

Dear all,
I am following below pdf to install wien2k


[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS
Fortran Compiler Version (gfortran --version): gfortran 11.2.0
WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release 14/4/2021)]



I have edited bashrc as follow for Openblas and openmpi



XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR
export XCRYSDEN_LIB_BINDIR
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/rashmi/OpenBLAS



PATH=/home/rashmi/openmpi-4.1.4/bin:$PATH
LD_LIBRARY_PATH=/home/rashmi/OpenBLAS:/home/rashmi/openmpi-4.1.4/lib:$LD_LIBRARY_PATH
export PATH
export LD_LIBRARY_PATH



While following the commands for installing fftw-3.3.10 and giving this 
particular command

./configure FCC=gfortran CC=gcc MPICC=mpicc --enable-mpi 
--prefix=$HOME/fftw-3.3.10

I am getting error

configure: error: could not find mpi library for --enable-mpi


Kindly help.

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Re: [Wien] Error in IRelast

[Gavin Abo]

Based on your post below, the -llapack_lapw in your compiler settings 
(adjustable in siteconfig) has a dash (-) in it.  However, the dash is 
missing in -llapack, which looks like it could cause that error.


Instead of "-llapack_lapw -lblas_lapw -lblas -llapack", it is noted that 
some prefer to use instead "-lopenblas" along with an operating system 
package install of the openblas library [1,2].


On the other hand, I typically use a source code install of openblas [3,4].

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21045.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21482.html

[3] https://www.openblas.net/
[4] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf 



Kind Regards,

Gavin

On 9/3/2022 9:17 PM, Peeyush Kumar Kamlesh wrote:

Dear sir,
After following the steps in provided solution, i am getting

gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -llapack_lapw -lblas_lapw -lblas llapack


/usr/bin/ld: cannot find llapack: No such file or directory
collect2: error: ld returned 1 exit status
make: *** [Makefile:227: ../C_setupc1112] Error 1


Point to mention is that in my system, lapack folder is in 
Computer/usr/lib/×86_64-linux-gnu


On Sat, 3 Sept 2022, 6:03 pm Peeyush Kumar Kamlesh, 
 wrote:


Dear Users,
I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of
a material of space-group 225, i am facing following error:

setup information for (c11+2c12) elastic constant calculation:

C_setupc1112: command not found

chmod: cannot access 'CUBIC.job': no such file or directory

Kindly help in resolving the issue.
Thank you!

Best Regards!


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Re: [Wien] Error in IRelast

[Peeyush Kumar Kamlesh]

Dear sir,
After following the steps in provided solution, i am getting

gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none
-ffpe-summary=none -L../SRC_lib -llapack_lapw -lblas_lapw -lblas llapack

/usr/bin/ld: cannot find llapack: No such file or directory
collect2: error: ld returned 1 exit status
make: *** [Makefile:227: ../C_setupc1112] Error 1


Point to mention is that in my system, lapack folder is in
Computer/usr/lib/×86_64-linux-gnu

On Sat, 3 Sept 2022, 6:03 pm Peeyush Kumar Kamlesh, <
peeyush.physik@gmail.com> wrote:

> Dear Users,
> I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a
> material of space-group 225, i am facing following error:
>
> setup information for (c11+2c12) elastic constant calculation:
>
> C_setupc1112: command not found
>
> chmod: cannot access 'CUBIC.job': no such file or directory
>
> Kindly help in resolving the issue.
> Thank you!
>
> Best Regards!
>
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Re: [Wien] Error in IRelast

[morteza jamal via Wien]

This means, IRelast package can not find C_setupc1112 program in the main 
directory which you have installed WIEN2k package and it is clear IRelast 
package have not installed correctly and you must recompile it.
Please do the steps that "Gavin Abo" have obtained them.
With best,Morteza Jamal___
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Re: [Wien] Error in IRelast

[Laurence Marks]

I think some improvements are needed to IRelast from one of the developers:

a) Change and provide Peter with a better installation script. It seems
that there are numerous problems with this.

b) Go through the code/scripts and provide detailed user error & warnings.
These are not for the expert, rather they should be for a very novice who
understands little to no coding or Linux.

I know b) is a pain, but it is needed. I think IRelast must be close to the
top for user problems on the list!

As one example of good practice, the code could check for the existence of
an executable C_setupc1112 using, for instance, "which C_setupc1112" --
then give a readable error. (There is already a lot of this in the main
scripts.)

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Sep 3, 2022, 7:33 AM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:

> Dear Users,
> I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a
> material of space-group 225, i am facing following error:
>
> setup information for (c11+2c12) elastic constant calculation:
>
> C_setupc1112: command not found
>
> chmod: cannot access 'CUBIC.job': no such file or directory
>
> Kindly help in resolving the issue.
> Thank you!
>
> Best Regards!
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Error in IRelast

[Gavin Abo]

Check the directory where your WIEN2k installation is. C_setupc1112 
should be a non-empty file there.  On my system for example, I find 
C_steupc1112 under my WIEN2k folder:


username@computername:~$ ls -l $WIENROOT/C_setupc1112
-rwxrwxr-x 1 username username 54120 Jul  5 07:09 
/home/username/WIEN2k/C_setupc1112


If the file is missing, you may have to recompile it.  Run siteconfig 
and look under "Compile time errors (if any) were:" to see if there are 
any failure messages.  If there were no failures, there will be no 
messages under it:


username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ ./siteconfig
...
  Selection: R
...
 Selection: S
   Which program to recompile? IRelast

SRC_IRelast ...
gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS -lopenblas 
-lpthread

...
gfortran -o ../stabilityJAC stabilityJAC.o  -ffree-form -O2 
-ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS -lopenblas 
-lpthread

Copying programs

done.

Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue
...
  Selection: Q

Kind Regards,

Gavin

WIEN2k user

On 9/3/2022 6:33 AM, Peeyush Kumar Kamlesh wrote:

Dear Users,
I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a 
material of space-group 225, i am facing following error:


setup information for (c11+2c12) elastic constant calculation:

C_setupc1112: command not found

chmod: cannot access 'CUBIC.job': no such file or directory

Kindly help in resolving the issue.
Thank you!

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[Wien] Error in IRelast

[Peeyush Kumar Kamlesh]

Dear Users,
I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a
material of space-group 225, i am facing following error:

setup information for (c11+2c12) elastic constant calculation:

C_setupc1112: command not found

chmod: cannot access 'CUBIC.job': no such file or directory

Kindly help in resolving the issue.
Thank you!

Best Regards!
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Re: [Wien] Error while calculating elastic constant using IRelast

[413119008]

Thank you very much sir.Now its working fine.


with regards,

Narayanan Namboodiri P
Research scholar







Quoting Gavin Abo :

On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the  
.in1 file format of the second line should be:


7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )

However, your MgO.in1 has:

 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)

The value for MAX L IN WF must be an integer (e.g., 10), but the  
error is happening because you put a float (e.g. 8.0).


[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Kind Regards,

Gavin
WIEN2k user


On 7/5/2022 10:21 AM, 413119...@nitt.edu wrote:


i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1  
file.  You would need to share your MgO.in1 file, if you need  
further assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached  
the error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error



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Re: [Wien] Error in MoS2 doped with Ti

[Gavin Abo]

I believe I have experienced that in the past, where it seemed quite 
normal in some rare cases that sometimes sgroup would have to be ran 
more than once to shuffle the atomic positions and/or lattice parameters 
around until sgroup locked in on the equivalent arrangement that it likes.



However, you shouldn't ignore the Mult and ityp issues report by "x nn" 
that exist with the MoS2-Ti-2.struct that you attached. Usually, it is 
better to address those first before proceeding with "x sgroup".



Such advice you should find to not be new if you search the mailing list 
archive.  For example:



https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09897.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21879.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10540.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html


username@computername:~/wiendata/MoS2-Ti-2$ ls -l
total 8
-rw-r--r-- 1 username username 7754 Jul  5 10:17 MoS2-Ti-2.struct
username@computername:~/wiendata/MoS2-Ti-2$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

2
...
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

  NN created a new MoS2-Ti-2.struct_nn file
STOP NN created a new CASE.STRUCT_NN FILE
0.274u 0.004s 0:00.95 28.4%    0+0k 0+600io 0pf+0w


Kind Regards,

Gavin

WIEN2k user


On 7/5/2022 4:14 PM, delamora wrote:

Thank you,
But there is something strange;

If

MoS2-Ti.struct

is the doped supercell but without having run "x struct", then if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it does not work

But if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it works

Pablo

The attached struct is the doped struct without having run "x struct"___
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[Wien] Error in MoS2 doped with Ti

[delamora]

Thank you,
But there is something strange;

If

MoS2-Ti.struct

is the doped supercell but without having run "x struct", then if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it does not work

But if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it works

Pablo

The attached struct is the doped struct without having run "x struct"


MoS2-Ti-2.struct
Description: MoS2-Ti-2.struct
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Re: [Wien] Error in MoS2 doped with Ti

[Laurence Marks]

sgroup always gives a correct cell. It might not be the one you think, but
there is never anything wrong with it.

On Tue, Jul 5, 2022 at 1:16 PM delamora  wrote:

> Lawrence Marks,
> With "sgroup" the impurity was at the corner "0,0,0"
> With your instructions;
> --
> Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT
> TO ACCEPT THE CHANGE SAY "Y" (yes).
> -
> the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was ok
> Thank you
>
> This is the first time that "sgroup" does not give a correct struct file
>
> Pablo
>
> --
>
> Go to the directory, do
> "mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t
> MoS2-Ti.struct"
>
> Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT
> TO ACCEPT THE CHANGE SAY "Y" (yes).
>
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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[Wien] Error in MoS2 doped with Ti

[delamora]

Lawrence Marks,
With "sgroup" the impurity was at the corner "0,0,0"
With your instructions;
--
Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO 
ACCEPT THE CHANGE SAY "Y" (yes).
-
the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was ok
Thank you

This is the first time that "sgroup" does not give a correct struct file

Pablo



Go to the directory, do
"mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t MoS2-Ti.struct"

Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO 
ACCEPT THE CHANGE SAY "Y" (yes).

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Re: [Wien] Error in MoS2 doped with Ti

[Laurence Marks]

Go to the directory, do
"mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t
MoS2-Ti.struct"

Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO
ACCEPT THE CHANGE SAY "Y" (yes).

On Tue, Jul 5, 2022 at 12:53 PM delamora  wrote:

> Gavin Abo and Lawrence Marks,
> Thanks for your answers, but I still get the same problem
>
> I make the supercell, add an impurity (Ti) calculate Rmt
> then I try two possibilities
> a) I run "sgroup" and get the new struct file
> b) I run "nn" get the new file and then "sgroup" and get the new file
>
> in both cases I get a problem;
> --
>
> >   inputfiles for lapw1c/2c prepared, no inversion present   (12:49:05)
>  next is kgen
> forrtl: severe (24): end-of-file during read, unit 20, file 
> /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image  PCRoutineLineSource
> kgen   0045C74B  Unknown   Unknown  Unknown
> kgen   00425E78  Unknown   Unknown  Unknown
> kgen   004047B5  MAIN__195  main.f
> kgen   004041B2  Unknown   Unknown  
> Unknownlibc-2.24.so   152A64B03431  __libc_start_main Unknown  
> Unknown
> kgen   004040AA  Unknown   Unknown  Unknown
>  \n stop error \n
>
> --
> Here include the struct file of the a) option
>
> Pablo
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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Re: [Wien] Error in MoS2 doped with Ti

[delamora]

Gavin Abo and Lawrence Marks,
Thanks for your answers, but I still get the same problem

I make the supercell, add an impurity (Ti) calculate Rmt
then I try two possibilities
a) I run "sgroup" and get the new struct file
b) I run "nn" get the new file and then "sgroup" and get the new file

in both cases I get a problem;
--

>   inputfiles for lapw1c/2c prepared, no inversion present (12:49:05)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   152A64B03431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
 \n stop error \n


--
Here include the struct file of the a) option

Pablo


MoS2-Ti-3sgroup.struct
Description: MoS2-Ti-3sgroup.struct
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Re: [Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the .in1 
file format of the second line should be:


7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )

However, your MgO.in1 has:

 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)

The value for MAX L IN WF must be an integer (e.g., 10), but the error 
is happening because you put a float (e.g. 8.0).


[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Kind Regards,

Gavin
WIEN2k user


On 7/5/2022 10:21 AM, 413119...@nitt.edu wrote:


i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1 file.  
You would need to share your MgO.in1 file, if you need further 
assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the 
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error___
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Re: [Wien] Error while calculating elastic constant using IRelast

[413119008]

i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1 file.   
You would need to share your MgO.in1 file, if you need further  
assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the  
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error

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WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 0   -5.57 0.0001 STOP 1
 10.30 0. CONT 1
 1   -3.12 0.0001 STOP 1
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.518   emin / de (emax=Ef+de) / nband
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Re: [Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

There appears to a problem with the contents of your MgO.in1 file.  You 
would need to share your MgO.in1 file, if you need further assistance 
with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the 
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error

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Re: [Wien] Error in MoS2 doped with Ti

[Laurence Marks]

A comment, which has been mentioned many times in the list. Unless you are
an expert you should accept what nn, sgroup and symmetry suggest. Ignoring
them will often lead to errors or crashes.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Jul 4, 2022, 6:33 PM Gavin Abo  wrote:

> You might try the attached MoS2-Ti.struct which was generated by sgroup.
> Though, you will probably want to double-check it for example in XCrySDen
> or VESTA to ensure that it still looks right.
>
>
> The previous MoS2-Ti.struct that you sent stops with an error "STOP 2
> missing" in "x symmetry" for me.  However, if I take struct file that was
> produced by sgroup, the initialization seems to finish fine.  The exact
> commands and output in a bash terminal are below (note: some of the output
> that didn't seem relevant I cut out so that it could be posted the mailing
> list):
>
>
> username@computername:~/wiendata/MoS2-Ti$ ls -l
> total 12
> -rw-r--r-- 1 username username 8825 Jul  4 11:14 MoS2-Ti.struct
> username@computername:~/wiendata/MoS2-Ti$ x nn
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about 1.d-5, 20)]
> 2
> ...
> ATOM 22  Ti1ATOM  9  S 2
>  RMT( 22)=2.07000 AND RMT(  9)=1.78000
>  SUMS TO 3.85000  LT.  NN-DIST= 3.87254
> STOP NN ENDS
> 0.288u 0.016s 0:01.48 19.5%0+0k 0+720io 0pf+0w
> username@computername:~/wiendata/MoS2-Ti$ x sgroup
> 0.005u 0.000s 0:00.00 0.0%0+0k 0+24io 0pf+0w
> username@computername:~/wiendata/MoS2-Ti$ x symmetry
>  SPACE GROUP DOES NOT CONTAIN INVERSION
> STOP 2 missing
> 0.021u 0.010s 0:00.03 100.0%0+0k 0+104io 0pf+0w'
> username@computername:~/wiendata/MoS2-Ti$ cp MoS2-Ti.struct_sgroup
> MoS2-Ti.struct
> username@computername:~/wiendata/MoS2-Ti$ x symmetry
>  SPACE GROUP DOES NOT CONTAIN INVERSION
> 0.042u 0.007s 0:00.05 80.0%0+0k 0+128io 0pf+0w
> username@computername:~/wiendata/MoS2-Ti$ init_lapw -b
> ...
>   init_lapw finished ok
>
>
> Kind Regards,
>
> Gavin
>
> WIEN2k user
>
>
> On 7/4/2022 4:41 PM, delamora wrote:
>
> Dear Gavin,
> Thank you for your reply, but I still get the same problem;
> In the last struct file I did the supercell and added the Ti atom, but
> afterwards I did not calculated the Rmt.
> Now in this struct I that I include here I did it and I get
> Rmt Mo; 2.41, S; 1.78, Ti; 2.07
>
> Then with "init" I get this message
> 
> next is kgen
> >   kgen (17:33:38) forrtl: severe (24): end-of-file during read, unit 20,
> file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image  PCRoutineLineSource
>
> kgen   0045C74B  Unknown   Unknown  Unknown
> kgen   00425E78  Unknown   Unknown  Unknown
> kgen   004047B5  MAIN__195  main.f
> kgen   004041B2  Unknown   Unknown  Unknown
> libc-2.24.so   1500989F3431  __libc_start_main Unknown
>  Unknown
> kgen   004040AA  Unknown   Unknown  Unknown
> 0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command   /home/Programas/WIEN2k-19.1/kgen kgen.def   failed
>  \n stop error \n
> 
> or with the WIEN2k interface I still get a problem;
> 
>
> >   inputfiles for lapw1c/2c prepared, no inversion present   (17:35:21)
>  next is kgen
> forrtl: severe (24): end-of-file during read, unit 20, file 
> /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image  PCRoutineLineSource
> kgen   0045C74B  Unknown   Unknown  Unknown
> kgen   00425E78  Unknown   Unknown  Unknown
> kgen   004047B5  MAIN__195  main.f
> kgen   004041B2  Unknown   Unknown  
> Unknownlibc-2.24.so   14A887F27431  __libc_start_main Unknown  
> Unknown
> kgen   004040AA  Unknown   Unknown  Unknown
>  \n stop error \n
>
> --
>
> I am using versions 19.1 and 21.1 with fedora
>
> Cheers
>
> Pablo
>
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Re: [Wien] Error in MoS2 doped with Ti

[Gavin Abo]

You might try the attached MoS2-Ti.struct which was generated by 
sgroup.  Though, you will probably want to double-check it for example 
in XCrySDen or VESTA to ensure that it still looks right.



The previous MoS2-Ti.struct that you sent stops with an error "STOP 2 
missing" in "x symmetry" for me. However, if I take struct file that was 
produced by sgroup, the initialization seems to finish fine.  The exact 
commands and output in a bash terminal are below (note: some of the 
output that didn't seem relevant I cut out so that it could be posted 
the mailing list):



username@computername:~/wiendata/MoS2-Ti$ ls -l
total 12
-rw-r--r-- 1 username username 8825 Jul  4 11:14 MoS2-Ti.struct
username@computername:~/wiendata/MoS2-Ti$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

2
...
    ATOM 22  Ti1    ATOM  9  S 2
 RMT( 22)=2.07000 AND RMT(  9)=1.78000
 SUMS TO 3.85000  LT.  NN-DIST= 3.87254
STOP NN ENDS
0.288u 0.016s 0:01.48 19.5%    0+0k 0+720io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ x sgroup
0.005u 0.000s 0:00.00 0.0%    0+0k 0+24io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ x symmetry
 SPACE GROUP DOES NOT CONTAIN INVERSION
STOP 2 missing
0.021u 0.010s 0:00.03 100.0%    0+0k 0+104io 0pf+0w'
username@computername:~/wiendata/MoS2-Ti$ cp MoS2-Ti.struct_sgroup 
MoS2-Ti.struct

username@computername:~/wiendata/MoS2-Ti$ x symmetry
 SPACE GROUP DOES NOT CONTAIN INVERSION
0.042u 0.007s 0:00.05 80.0%    0+0k 0+128io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ init_lapw -b
...
  init_lapw finished ok


Kind Regards,

Gavin

WIEN2k user


On 7/4/2022 4:41 PM, delamora wrote:

Dear Gavin,
Thank you for your reply, but I still get the same problem;
In the last struct file I did the supercell and added the Ti atom, but 
afterwards I did not calculated the Rmt.

Now in this struct I that I include here I did it and I get
Rmt Mo; 2.41, S; 1.78, Ti; 2.07

Then with "init" I get this message

next is kgen
>   kgen (17:33:38) forrtl: severe (24): end-of-file during read, unit 
20, file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct

Image              PC                Routine  Line        Source
kgen               0045C74B  Unknown Unknown  Unknown
kgen               00425E78  Unknown Unknown  Unknown
kgen               004047B5  MAIN__    195  main.f
kgen               004041B2  Unknown Unknown  Unknown
libc-2.24.so       1500989F3431  __libc_start_main Unknown  Unknown
kgen               004040AA  Unknown Unknown  Unknown
0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/Programas/WIEN2k-19.1/kgen kgen.def   failed
 \n stop error \n

or with the WIEN2k interface I still get a problem;

>   inputfiles for lapw1c/2c prepared, no inversion present	(17:35:21)  
  next is kgen

forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image              PC                Routine            Line        Source
kgen               0045C74B  Unknown               Unknown  Unknown
kgen               00425E78  Unknown               Unknown  Unknown
kgen               004047B5  MAIN__                    195  main.f
kgen               004041B2  Unknown               Unknown  Unknown
libc-2.24.so       14A887F27431  __libc_start_main     Unknown  Unknown
kgen               004040AA  Unknown               Unknown  Unknown
  \n stop error \n
--

I am using versions 19.1 and 21.1 with fedora

Cheers

PabloTitle  
H   LATTICE,NONEQUIV.ATOMS: 22 156 P3m1
MODE OF CALC=RELA unit=ang 
 17.959965 17.959965 23.285215 90.00 90.00120.00   
ATOM  -1: X=0. Y=0.7778 Z=0.5000
  MULT= 3  ISPLIT= 8
  -1: X=0. Y=0. Z=0.5000
  -1: X=0.2223 Y=0.4445 Z=0.5000
Mo1NPT=  781  R0=0.1000 RMT= 2.31Z: 42.0   
LOCAL ROT MATRIX:0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
ATOM  -2: X=0. Y=0.6667 Z=0.
  MULT= 6  ISPLIT= 8
  -2: X=0. Y=0. Z=0.
  -2: X=0.6667 Y=0. Z=0.
  -2: X=0. Y=0. Z=0.
  -2: X=0.6667 Y=0.6667 Z=0.
  -2: X=0. Y=0. Z=0.
Mo2NPT=  781  R0=0.1000 RMT= 2.31Z: 42.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0. Z=0.000

[Wien] Error in MoS2 doped with Ti

[delamora]

Dear Gavin,
Thank you for your reply, but I still get the same problem;
In the last struct file I did the supercell and added the Ti atom, but 
afterwards I did not calculated the Rmt.
Now in this struct I that I include here I did it and I get
Rmt Mo; 2.41, S; 1.78, Ti; 2.07

Then with "init" I get this message

next is kgen
>   kgen (17:33:38) forrtl: severe (24): end-of-file during read, unit 20, file 
> /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   1500989F3431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/Programas/WIEN2k-19.1/kgen kgen.def   failed
 \n stop error \n

or with the WIEN2k interface I still get a problem;


>   inputfiles for lapw1c/2c prepared, no inversion present (17:35:21)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   14A887F27431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
 \n stop error \n

--

I am using versions 19.1 and 21.1 with fedora

Cheers

Pablo



I suggest you address the errors from "x nn" first such as that for "RMT( 
22)=2.0 AND RMT( 20)=2.1".  Using setrmt and accepting the 
MoS2-Ti-3.struct_setrmt might fix that.  Then, you might want to accept the 
file from sgroup (e.g., cp MoS2-Ti-3.struct_sgroup MoS2-Ti-3.struct).  When I 
did that as shown below, it seemed to avoid that error you reported from kgen:


username@computername:~/wiendata/MoS2-Ti-3$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_21.1 (Release 14/4/2021)

Note: WIEN2k 21.1 in use has been patched with Makefile.orig-lapw2.patch, 
Makefile.orig.patch, analyse_phonon_lapw.patch, calLa_Pre_elast.patch, 
nn.patch, qdmft.patch, qtlpara_lapw.patch, and x_lapw.patch from 
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

username@computername:~/wiendata/MoS2-Ti-3$ ls -l
total 12
-rw-r--r-- 1 username username 8825 Jul  4 08:05 MoS2-Ti-3.struct
username@computername:~/wiendata/MoS2-Ti-3$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
2
...
   ERROR !!!
 RMT( 22)=2.0 AND RMT( 20)=2.1
 SUMS TO 4.1 GT NNN-DIST= 4.07491
STOP NN ENDS
0.287u 0.019s 0:01.48 19.5%0+0k 0+728io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ setrmt MoS2-Ti-3 -r 0
...
fileMoS2-Ti-3.struct_setrmt   generated
username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_setrmt 
MoS2-Ti-3.struct
username@computername:~/wiendata/MoS2-Ti-3$ x sgroup
0.006u 0.000s 0:00.00 0.0%0+0k 0+24io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_sgroup 
MoS2-Ti-3.struct
username@computername:~/wiendata/MoS2-Ti-3$ x symmetry
 SPACE GROUP DOES NOT CONTAIN INVERSION
0.032u 0.004s 0:00.03 100.0%0+0k 0+128io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ init_lapw -b
 next is setrmt
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 ...
ATOM 22  Ti1ATOM  9  S 2
 RMT( 22)=2.07000 AND RMT(  9)=1.78000
 SUMS TO 3.85000  LT.  NN-DIST= 3.87254
STOP NN ENDS
0.252u 0.012s 0:00.26 100.0%0+0k 0+720io 0pf+0w
 next is sgroup
>   sgroup(14:38:11) 0.000u 0.006s 0:00.00 0.0%0+0k 0+24io 0pf+0w
...
Number and name of space group: 156 (P 3 m 1)
 next is symmetry
>   symmetry(14:38:12)  SPACE GROUP DOES NOT CONTAIN INVERSION
0.033u 0.007s 0:00.04 75.0%0+0k 0+128io 0pf+0w
 next is lstart
 22 Atoms found:  with labels Mo1  Mo2  Mo3  Mo4  Mo5  Mo6  Mo7  S 1  S 2  S 3  
S 4  S 5  S 6  S 7  S 8  S 9  S 10 S 11 S 12 S 13 S 14 Ti1
generate atomic configuration for atom 1 : Mo1
...
generate atomic configuration for atom 22 : Ti1
  SELECT XCPOT:
  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA[( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states

Re: [Wien] Error in MoS2 doped with Ti

[Gavin Abo]

I suggest you address the errors from "x nn" first such as that for 
"RMT( 22)=2.0 AND RMT( 20)=2.1". Using setrmt and accepting the 
MoS2-Ti-3.struct_setrmt might fix that.  Then, you might want to accept 
the file from sgroup (e.g., cp MoS2-Ti-3.struct_sgroup 
MoS2-Ti-3.struct).  When I did that as shown below, it seemed to avoid 
that error you reported from kgen:



username@computername:~/wiendata/MoS2-Ti-3$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_21.1 (Release 14/4/2021)

Note: WIEN2k 21.1 in use has been patched with 
Makefile.orig-lapw2.patch, Makefile.orig.patch, 
analyse_phonon_lapw.patch, calLa_Pre_elast.patch, nn.patch, qdmft.patch, 
qtlpara_lapw.patch, and x_lapw.patch from 
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1


username@computername:~/wiendata/MoS2-Ti-3$ ls -l
total 12
-rw-r--r-- 1 username username 8825 Jul  4 08:05 MoS2-Ti-3.struct
username@computername:~/wiendata/MoS2-Ti-3$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

2
...
   ERROR !!!
 RMT( 22)=2.0 AND RMT( 20)=2.1
 SUMS TO 4.1 GT NNN-DIST= 4.07491
STOP NN ENDS
0.287u 0.019s 0:01.48 19.5%    0+0k 0+728io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ setrmt MoS2-Ti-3 -r 0
...
file    MoS2-Ti-3.struct_setrmt   generated
username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_setrmt 
MoS2-Ti-3.struct

username@computername:~/wiendata/MoS2-Ti-3$ x sgroup
0.006u 0.000s 0:00.00 0.0%    0+0k 0+24io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_sgroup 
MoS2-Ti-3.struct

username@computername:~/wiendata/MoS2-Ti-3$ x symmetry
 SPACE GROUP DOES NOT CONTAIN INVERSION
0.032u 0.004s 0:00.03 100.0%    0+0k 0+128io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ init_lapw -b
 next is setrmt
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 ...
    ATOM 22  Ti1    ATOM  9  S 2
 RMT( 22)=2.07000 AND RMT(  9)=1.78000
 SUMS TO 3.85000  LT.  NN-DIST= 3.87254
STOP NN ENDS
0.252u 0.012s 0:00.26 100.0%    0+0k 0+720io 0pf+0w
 next is sgroup
>   sgroup    (14:38:11) 0.000u 0.006s 0:00.00 0.0%    0+0k 0+24io 0pf+0w
...
Number and name of space group: 156 (P 3 m 1)
 next is symmetry
>   symmetry    (14:38:12)  SPACE GROUP DOES NOT CONTAIN INVERSION
0.033u 0.007s 0:00.04 75.0%    0+0k 0+128io 0pf+0w
 next is lstart
 22 Atoms found:  with labels Mo1  Mo2  Mo3  Mo4  Mo5  Mo6  Mo7  S 1  S 
2  S 3  S 4  S 5  S 6  S 7  S 8  S 9  S 10 S 11 S 12 S 13 S 14 Ti1

generate atomic configuration for atom 1 : Mo1
...
generate atomic configuration for atom 22 : Ti1
  SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA    [( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
select core state

STOP LSTART ENDS
 atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 3 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared    (14:38:20)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present (14:38:20)
 next is kgen
   6  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.404   0.404   0.270 11.440  
11.440   7.641

  94  k-points generated, ndiv=  11 11   7
STOP KGEN ENDS
 next is dstart
>   dstart -c -p > & .mist    (14:38:21) running dstart in single mode
STOP DSTART ENDS
46.329u 0.129s 0:46.46 99.9%    0+0k 0+23584io 0pf+0w

-> new MoS2-Ti-3.in0 generated
  init_lapw finished ok


Kind Regards,

Gavin

WIEN2k user


On 7/4/2022 1:21 PM, delamora wrote:

Dear Wien community,
I am trying to dope MoS2 which is
---
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
---
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I initiate the initiation stops with;
-
  atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
  atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
  atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
  atom 7 has a large sp

[Wien] Error in MoS2 doped with Ti

[delamora]

Dear Wien community,
I am trying to dope MoS2 which is
---
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
---
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I initiate the initiation stops with;
-

 atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared (14:01:54)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present (14:01:54)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   14B1973D0431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
 \n stop error \n


--
and the struct file is cut at:
-
  MULT= 3  ISPLIT= 8
 -12: X=0. Y=0. Z=0.9250
 -12: X=0.2223 Y=0.7778 Z=0.9250
S 5NPT=  781  R0=0.0001 RMT= 1.78Z: 16.0
LOCAL ROT MATRIX:0.000-0.500 0.8660254
 0.000-0.8660254-0.500
 1.000 0.000 0.000
---
and there is no error file

I appreciate your comments

Pablo


MoS2-Ti-3.struct
Description: MoS2-Ti-3.struct
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Re: [Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

That may be due to a gfortran compiler incompatibility with the code.  
There is an experimental patch named "calLa_Pre_elast.patch" that you 
could give a try.  It is at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Kind Regards,

Gavin
WIEN2k user

On 7/4/2022 7:46 AM, 413119...@nitt.edu wrote:


Respected sir,

  I am using WIEN@K.21.1 in my work station with 
ubuntu OS.I was trying to do the Elastic constant calculation using 
IRelast,but i was getting folllowing error.


I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below


Read data from line 8 
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
    ^

Error termination. Backtrace:
#0  0x154aa00e932a
#1  0x154aa00e9ed5
#2  0x154aa00ea69d
#3  0x154aa0253cb1
#4  0x154aa0262101
#5  0x154aa026372c
#6  0x154aa02642d2
#7  0x55d47934d7ef
#8  0x55d47934cd7e
#9  0x154a9f960c86
#10  0x55d47934cdb9
#11  0x
cp: cannot stat 'init.struct': No such file or directory


   (C)by Morteza Jamal
 (2014)
   *  * *  **
 *    *   *    *
 *    * *  **
 *    * *  *
   *  *   *    **


###
#  set_elast_lapw

###
# C_set_elast_lapw prepares   #
#    Directories  and job files.  #
# C(2017) by Morteza Jamal    #
#  it creates   c11+2c12, #
#   c11-c12, and c44 directories  #
#   and CUBIC.job file    #
# in them #
#  which must be executed #
#  and can be analyzed by #
# C_ana_elast_lapw    #
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'

So i kindly request to help me to correct this error.

with regards
Narayanan Namboodiri P

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[Wien] Error while calculating elastic constant using IRelast

[413119008]

Respected sir,

  I am using WIEN@K.21.1 in my work station with  
ubuntu OS.I was trying to do the Elastic constant calculation using  
IRelast,but i was getting folllowing error.


I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below


Read data from line 8 
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
^

Error termination. Backtrace:
#0  0x154aa00e932a
#1  0x154aa00e9ed5
#2  0x154aa00ea69d
#3  0x154aa0253cb1
#4  0x154aa0262101
#5  0x154aa026372c
#6  0x154aa02642d2
#7  0x55d47934d7ef
#8  0x55d47934cd7e
#9  0x154a9f960c86
#10  0x55d47934cdb9
#11  0x
cp: cannot stat 'init.struct': No such file or directory


   (C)by Morteza Jamal
 (2014)
   *  * *  **
 **   **
 ** *  **
 ** *  *
   *  *   ***


###
#  set_elast_lapw

###
# C_set_elast_lapw prepares   #
#Directories  and job files.  #
# C(2017) by Morteza Jamal#
#  it creates   c11+2c12, #
#   c11-c12, and c44 directories  #
#   and CUBIC.job file#
# in them #
#  which must be executed #
#  and can be analyzed by #
# C_ana_elast_lapw#
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'

So i kindly request to help me to correct this error.

with regards
Narayanan Namboodiri P


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Re: [Wien] Error while calculating elastic constant using IRelast

[Hamza Bouafia]

you can simply copy all the files of  SRC_IRelast/script-elastic/*  to
$WIENROOT.

Le dim. 5 juin 2022 à 00:57, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> a écrit :

> 02.06.2022 20:21, 413119...@nitt.edu wrote:
> > When i tried to calculte elastic constant using IRelast i was
> > getting error as mentioned below.I dont know why the path of WIEN@k
> > library is shown while executing calljob_lapw.so i kindly request you to
> > look into this and help me to solve this error.
> ...
> >   next is setrmt
> >   specify nn-bondlength factor: (usually=2) [and optionally dlimit,
> ...
> > /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command
> > not found.
>
> I did not work with this IRelast, so can only write general words that
> there should be the settings in the package.
> As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking
> it to /WIEN2k_19.2/x will help.
>
> Best wishes
> Lyudmila Dobysheva
> --
> http://ftiudm.ru/content/view/25/103/lang,english/
> Institute of Physics and Technology,
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
> 426000 Izhevsk Kirov str. 132
> Russia
> ---
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Re: [Wien] Error while calculating elastic constant using IRelast

[Lyudmila Dobysheva via Wien]

02.06.2022 20:21, 413119...@nitt.edu wrote:
When i tried to calculte elastic constant using IRelast i was 
getting error as mentioned below.I dont know why the path of WIEN@k 
library is shown while executing calljob_lapw.so i kindly request you to 
look into this and help me to solve this error.

...

  next is setrmt
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 

...
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command 
not found.


I did not work with this IRelast, so can only write general words that 
there should be the settings in the package.
As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking 
it to /WIEN2k_19.2/x will help.


Best wishes
Lyudmila Dobysheva
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Re: [Wien] Error in mixer

[Laurence Marks]

Peter has responded with information/questions which will probably help
track down the issue.

Seperate from that, so I can adjust the mixer so it behaves better with
crashes like this:
a) The line numbers you gave are for version 19.1?
b) It is line 180 of scfana.f (not in mixer.F), which I believe is (for
19.1)
  read(MARGN(68:120),*)OldNPC

If I am correct, then a grep of :NPC will show "***" or similar from the
previous cycle. I am pretty certain that the "74.246" was in the previous
cycle. Something went badly wrong, probably the ghost-bands were not large
enough to crash by themselves..

If you run the command "Check-mixing" that will provide much more useful
information.

Notes:
1) Are you using mpi? If it is 136 total then OMP might be OK, but you
should probably consider mpi
2) Changing the mixing parameter will do almost nothing. Don't do that. (It
is there since if I removed it people would probably complain.)


On Fri, Jun 3, 2022 at 4:22 AM Peter Blaha 
wrote:

> How did you initilize the magnetic configuration of this system ?
>
> Is it FM or AFM ?
>
> Did you use instgen_lapw -ask   before init_lapw to set O atoms as
> non-magnetic ?
>
>
>
> > Most likely no ghostbands, but adjust Energy-parameters for this ATOM
> > and L <-
> >
> > :WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1
> >
> > :WARN : You should change the E-parameter for this atom and L-value in
> > case.in1 (or try the -in1new <-
> >
> > I will try the -in1new option.
> >
>
> I would NOT use -in1new !
>
> It is necessary to inspect the case.scf1up/dn file when these QTL-B
> warnings appear.
>
> Was the energy-parameter of Fe33 for L=1 found to be near -8 Ry, or at
> more reasonable values similar as in the iterations before (probably
> somewhere around -4 Ry).
>
>
>
> > The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest
> > is 2.46 for Sr(Z=38).
> >
>
> -
>
> Probably most important:  reduce the Sr-RMTs to eg. 2.1 bohr  (1.64
> and 2.46 are too different)
>
> instgen -ask   (and set O non-magnetic)
>
> init -b -sp -numk  XX  (to get the your 4-18 k-points) -fermit 0.004
> (to damp charge transfer during scf)
>
> runsp -p   -i 100   #   do NOT use   -orb  right from the beginning, but
> only after some convergence
>
>
> Regards
>
>
> > Best regards.
> >
> >
> > Kosuke Nakano
> >
> >
> > > - Original Message -
> >
> > >
> >
> > > From: "Peter Blaha" 
> >
> > > To: "wien@zeus.theochem.tuwien.ac.at"  >
> >
> > > Date: 2022/06/03 Fri. 08:42
> >
> > > Subject: Re: [Wien] Error in mixer
> >
> > >
> >
> > >
> >
> > > Without more info it is not possible to pin the problem.
> >
> > >
> >
> > > The only info are the qtl-b warnings for several atoms and energies
> >
> > > around -8 Ry, which might point to ghost bands (leading to a crash
> > later
> >
> > > on). Are these warnings in the last iteration which ran through but
> >
> > > leading to the large change in :ENE ?? (You did not list grep :DIS
> >
> > > case.scf).
> >
> > >
> >
> > > Do you expect eigenvalues at -8 Ry ?? Most likely not, since you used
> >
> > > in the initialization -6.0 Ry for ecut.
> >
> > >
> >
> > > You have to find out which atoms these are (33 and 48) and since it
> >
> > > concerns p states, identify the energy parameters/local orbitals for
> > them.
> >
> > >
> >
> > > Please check also your RMT values. Are they set by setrmt ??
> >
> > > Are the spheres of some atoms (33 and 48) particular large as compared
> >
> > > to the smallest spheres ?
> >
> > >
> >
> > > Regards
> >
> > >
> >
> > > Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:
> >
> > > > Dear all,
> >
> > > >
> >
> > > > I am running Wien2k version 21.1 on a 128-cores cluster machine
> > with operating system Ubuntu 20.04.2 LTS, fortran compiler "Fortran
> > Intel(R) 64 Compiler Classic for applications running on Intel(R) 64,
> > Version 2021.5.0" and the corresponding Intel MKL libraries. The
> > purpose of my calculations is to get a total energy by LDA+U
> > calculation. The target system contains 136 atoms in 

Re: [Wien] Error in mixer

[Peter Blaha]

How did you initilize the magnetic configuration of this system ?

Is it FM or AFM ?

Did you use instgen_lapw -ask   before init_lapw to set O atoms as 
non-magnetic ?




Most likely no ghostbands, but adjust Energy-parameters for this ATOM 
and L <-


:WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1

:WARN : You should change the E-parameter for this atom and L-value in 
case.in1 (or try the -in1new <-


I will try the -in1new option.



I would NOT use -in1new !

It is necessary to inspect the case.scf1up/dn file when these QTL-B 
warnings appear.


Was the energy-parameter of Fe33 for L=1 found to be near -8 Ry, or at 
more reasonable values similar as in the iterations before (probably 
somewhere around -4 Ry).




The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest 
is 2.46 for Sr(Z=38).



-

Probably most important:  reduce the Sr-RMTs to eg. 2.1 bohr  (1.64 
and 2.46 are too different)


instgen -ask   (and set O non-magnetic)

init -b -sp -numk  XX  (to get the your 4-18 k-points) -fermit 0.004  
(to damp charge transfer during scf)


runsp -p   -i 100   #   do NOT use   -orb  right from the beginning, but 
only after some convergence



Regards



Best regards.


Kosuke Nakano


> - Original Message -

>

> From: "Peter Blaha" 

> To: "wien@zeus.theochem.tuwien.ac.at" 

> Date: 2022/06/03 Fri. 08:42

> Subject: Re: [Wien] Error in mixer

>

>

> Without more info it is not possible to pin the problem.

>

> The only info are the qtl-b warnings for several atoms and energies

> around -8 Ry, which might point to ghost bands (leading to a crash 
later


> on). Are these warnings in the last iteration which ran through but

> leading to the large change in :ENE ?? (You did not list grep :DIS

> case.scf).

>

> Do you expect eigenvalues at -8 Ry ?? Most likely not, since you used

> in the initialization -6.0 Ry for ecut.

>

> You have to find out which atoms these are (33 and 48) and since it

> concerns p states, identify the energy parameters/local orbitals for 
them.


>

> Please check also your RMT values. Are they set by setrmt ??

> Are the spheres of some atoms (33 and 48) particular large as compared

> to the smallest spheres ?

>

> Regards

>

> Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:

> > Dear all,

> >

> > I am running Wien2k version 21.1 on a 128-cores cluster machine 
with operating system Ubuntu 20.04.2 LTS, fortran compiler "Fortran 
Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, 
Version 2021.5.0" and the corresponding Intel MKL libraries. The 
purpose of my calculations is to get a total energy by LDA+U 
calculation. The target system contains 136 atoms in the simulation cell.


> >

> > Heres are the parameters I am using

> >

> > -LSDA -6.0 Ry (default)

> > -rkmax = 7.0 (default)

> > -18 k-points

> > -spin-polarized

> > -run command "runsp_lapw -orb -p" via PBS queuing system.

> > -OMP_NUM_THREADS is set to 6

> > -Symmetry: P1

> >

> > The energy blew up suddenly after several iterations and

> > the program stopped due to the following error.

> >

> > %grep :ENE *.dayfile

> > :ENERGY convergence: 0 0.0001 0

> > :ENERGY convergence: 0 0.0001 0

> > :ENERGY convergence: 0 0.0001 2.869977125000

> > :ENERGY convergence: 0 0.0001 2.147205395000

> > :ENERGY convergence: 0 0.0001 2.78959175

> > :ENERGY convergence: 0 0.0001 8.501457985000

> > :ENERGY convergence: 0 0.0001 5.005033075000

> > :ENERGY convergence: 0 0.0001 4.914261575000

> > :ENERGY convergence: 0 0.0001 .261680885000

> > :ENERGY convergence: 0 0.0001 .315006785000

> > :ENERGY convergence: 0 0.0001 .03195059

> > :ENERGY convergence: 0 0.0001 .01294221

> > :ENERGY convergence: 0 0.0001 .01120812

> > :ENERGY convergence: 0 0.0001 74.24615936 <-- here

> >

> > %cat *.dayfile

> >  ...

> >  LAPW2 END

> >  SUMPARA END

> >  CORE END

> >  CORE END

> > forrtl: severe (59): list-directed I/O syntax error, unit -5, file 
Internal List-Directed Read


> > Image   PCRoutine  LineSource

> > mixer   004B7AA8 Unknown   Unknown Unknown

> > mixer   004E5AD2 Unknown   Unknown Unknown

> > mixer   004E4854 Unknown   Unknown Unknown

> > mixer   0042C0E7 scfana_ 180 scfana.f

> > mixer   004104FF MAIN__  422 mixer.F

> > mixer

Re: [Wien] Error in mixer

[kousuke_kyo_u]

* { font-size: 13px; font-family: 'MS Pゴシック', sans-serif;}p, ul, ol, blockquote 
{ margin: 0;}a { color: #0064c8; text-decoration: none;}a:hover { color: 
#0057af; text-decoration: underline;}a:active { color: #004c98;}
Dear Prof. Peter Blaha,




Thank you very much for your prompt reply.




>The only info are the qtl-b warnings for several atoms and energies 

>around -8 Ry, which might point to ghost bands (leading to a crash later 

>on). Are these warnings in the last iteration which ran through but 

>leading to the large change in :ENE ?? 




Yes. I have noticed that these warnings appears in the latest iteration leading 
to the large change in :ENE where the calculation crushed. 

I have also noticed that there are the following warnings:




Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L <-

:WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1

:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new <-




I will try the -in1new option.




>(You did not list grep :DIS case.scf).




Heres are the :DIS.




:DIS : CHARGE DISTANCE ( 1.2431541 for atom 34 spin 1) 1.1483815

:DIS : CHARGE DISTANCE ( 1.3197579 for atom 36 spin 2) 1.0747467

:DIS : CHARGE DISTANCE ( 1.3094143 for atom 36 spin 2) 0.9051384

:DIS : CHARGE DISTANCE ( 1.6083958 for atom 48 spin 1) 0.8915501

:DIS : CHARGE DISTANCE ( 1.4521959 for atom 47 spin 2) 0.5262391

:DIS : CHARGE DISTANCE ( 3.9028185 for atom 34 spin 1) 1.3707779

:DIS : CHARGE DISTANCE ( 1.3428931 for atom 48 spin 1) 0.4227045

:DIS : CHARGE DISTANCE ( 1.7288633 for atom 40 spin 2) 0.4686004

:DIS : CHARGE DISTANCE ( 1.3155072 for atom 39 spin 1) 0.2625057

:DIS : CHARGE DISTANCE ( 1.2340489 for atom 39 spin 1) 0.2604702

:DIS : CHARGE DISTANCE ( 1.1467969 for atom 39 spin 1) 0.2908380

:DIS : CHARGE DISTANCE ( 1.2243113 for atom 39 spin 1) 0.2611909

:DIS : CHARGE DISTANCE ( 1.1907747 for atom 39 spin 1) 0.2757465

:DIS : CHARGE DISTANCE ( 1.1971211 for atom 48 spin 1) 0.3932157




>You have to find out which atoms these are (33 and 48) and since it 

>concerns p states, identify the energy parameters/local orbitals for them.




Both 33 and 48 are Fe (Z=26). The RMT value was set to 1.90.

Atoms from 33 to 48 are Fe. (i.e., 16 Fe atoms in the simulation cell).




:POS038: ATOM -38 X,Y,Z = 0.75000 0.25000 0.25000 MULT= 1 ZZ= 26.000 Fe




LMMAX 49




:CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 3.9622  (RMT= 1.9000 )

:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ

:QTL038: 0.0649 3.0359 0.8473 0.0101 1.0238 1.0115 1.0005 0.2056 0.2746 0.1092 
0.1278 0.1300

Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low

:EPL038: 0.0101 -0.8840  2.9727 -3.3518  0.0175 -0.8451  0.0019 -1.4463

Q-s-hi E-s-hi  Q-p-hi E-p-hi  Q-d-hi E-d-hi  Q-f-hi E-f-hi

:EPH038: 0.0548 0.0908  0.0632 0.1544  0.8297 0.2401  0.0082 0.2324




   QXXQXYQYYQZZ   UP TO R

:VZZ038:  -6.50659  -0.00430  -0.03720  6.54380   1.900




>Please check also your RMT values. Are they set by setrmt ??




Yes, my RMT values were set by sertrmt. 




>Are the spheres of some atoms (33 and 48) particular large as compared 

>to the smallest spheres ?




The smallest RMT in the system is RMT=1.64 for O(Z=8), and the largest is 2.46 
for Sr(Z=38).




Best regards.




Kosuke Nakano




> - Original Message -

> 

> From: "Peter Blaha" 

> To: "wien@zeus.theochem.tuwien.ac.at" 

> Date: 2022/06/03 Fri. 08:42

> Subject: Re: [Wien] Error in mixer

> 

> 

> Without more info it is not possible to pin the problem.

> 

> The only info are the qtl-b warnings for several atoms and energies 

> around -8 Ry, which might point to ghost bands (leading to a crash later 

> on). Are these warnings in the last iteration which ran through but 

> leading to the large change in :ENE ?? (You did not list grep :DIS 

> case.scf).

> 

> Do you expect eigenvalues at -8 Ry ?? Most likely not, since you used 

> in the initialization -6.0 Ry for ecut.

> 

> You have to find out which atoms these are (33 and 48) and since it 

> concerns p states, identify the energy parameters/local orbitals for them.

> 

> Please check also your RMT values. Are they set by setrmt ??

> Are the spheres of some atoms (33 and 48) particular large as compared 

> to the smallest spheres ?

> 

> Regards

> 

> Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:

> > Dear all,

> > 

> > I am running Wien2k version 21.1 on a 128-cores cluster machine with 
> > operating system Ubuntu 20.04.2 LTS, fortran compiler "Fortran Intel(R) 64 
> > Compiler Classic for applications running on Intel(R) 64, Version 2021.5.0" 
> > and the corresponding Intel MKL librari

Re: [Wien] Error in mixer

[Peter Blaha]

Without more info it is not possible to pin the problem.

The only info are the   qtl-b  warnings for several atoms and energies 
around -8 Ry, which might point to ghost bands (leading to a crash later 
on). Are these warnings in the last iteration which ran through but 
leading to the large change in :ENE   ??   (You did not list grep :DIS 
case.scf).


Do you expect eigenvalues at -8 Ry ??  Most likely not, since you used 
in the initialization  -6.0 Ry for ecut.


You have to find out which atoms these are (33 and 48) and since it 
concerns p states, identify the energy parameters/local orbitals for them.


Please check also your RMT values. Are they set bysetrmt ??
Are the spheres of some atoms (33 and 48) particular large as compared 
to the smallest spheres ?


Regards

Am 02.06.2022 um 17:54 schrieb kousuke_ky...@yahoo.co.jp:

Dear all,

I am running Wien2k version 21.1 on a 128-cores cluster machine with operating system 
Ubuntu 20.04.2 LTS, fortran compiler "Fortran Intel(R) 64 Compiler Classic for 
applications running on Intel(R) 64, Version 2021.5.0" and the corresponding Intel 
MKL libraries. The purpose of my calculations is to get a total energy by LDA+U 
calculation. The target system contains 136 atoms in the simulation cell.

Heres are the parameters I am using

-LSDA -6.0 Ry (default)
-rkmax = 7.0 (default)
-18 k-points
-spin-polarized
-run command "runsp_lapw -orb -p" via PBS queuing system.
-OMP_NUM_THREADS is set to 6
-Symmetry: P1

The energy blew up suddenly after several iterations and
the program stopped due to the following error.

%grep :ENE *.dayfile
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 2.869977125000
:ENERGY convergence: 0 0.0001 2.147205395000
:ENERGY convergence: 0 0.0001 2.78959175
:ENERGY convergence: 0 0.0001 8.501457985000
:ENERGY convergence: 0 0.0001 5.005033075000
:ENERGY convergence: 0 0.0001 4.914261575000
:ENERGY convergence: 0 0.0001 .261680885000
:ENERGY convergence: 0 0.0001 .315006785000
:ENERGY convergence: 0 0.0001 .03195059
:ENERGY convergence: 0 0.0001 .01294221
:ENERGY convergence: 0 0.0001 .01120812
:ENERGY convergence: 0 0.0001 74.24615936 <-- here

%cat *.dayfile
  ...
  LAPW2 END
  SUMPARA END
  CORE END
  CORE END
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
List-Directed Read
Image   PCRoutine  LineSource
mixer   004B7AA8 Unknown   Unknown Unknown
mixer   004E5AD2 Unknown   Unknown Unknown
mixer   004E4854 Unknown   Unknown Unknown
mixer   0042C0E7 scfana_ 180 scfana.f
mixer   004104FF MAIN__  422 mixer.F
mixer   00404BA2 Unknown   Unknown Unknown
libc-2.31.so   14F18B1CC0B3 __libc_start_main  Unknown Unknown
mixer   00404AAE Unknown   Unknown Unknown
grep: No match.

What I have checked so far:

%grep QTL-B *
case.scf::WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1
case.scf: QTL-B VALUE .EQ.  3.68701 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.69 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.10 in Band of energy -7.32928 ATOM= 48 L= 1
case.scf: QTL-B VALUE .EQ.  3.18649 in Band of energy -7.05607 ATOM= 48 L= 1
case.scf::WARN : QTL-B value eq. 3.19 in Band of energy -7.05607 ATOM= 48 L= 1

%grep "E-TOP/E-Bottom" *
->Nothing found.

%grep 'CANNOT FIND FERMI LEVEL' *
->Nothing found

%cat *.error
Error in MIXER

What I have done so far:
- I have confirmed that the k-parallel calculation works for a simple case such 
as MgO.
- I have reduced k-points to 4, but I got the same error.
- I did the same calculation with the same input files with Wien2k 19.2, but I 
got the same error.
- I reduce the mixing parameter from 0.2 (default) to 0.1, but I got the same 
error.
- I tried without +U, but I got the same error.
- Here, 422 mixer.F corresponds to READ(48,2032,IOSTAT=ITAPE). So I suspect 
some temporary file was not correctly generated?

I would appreciate it if you could give me some hint.

Best regards.

Kosuke Nakano

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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[Wien] Error while calculating elastic constant using IRelast

[413119008]

 Respected Sir,

  I am using Wien2k 19.2 version in my workstation  
with ubuntu OS.When i tried to calculte elastic constant using IRelast  
i was getting error as mentioned below.I dont know why the path of  
WIEN@k library is shown while executing calljob_lapw.so i kindly  
request you to look into this and help me to solve this error.








4  34.0  2.40   2.40
fileCu2MnSe.struct_setrmt   generated
 next is nn
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command  
not found.

 n stop error n
clmextrapol_lapw did not extrapolate new density because of missing  
Cu2MnSe.rsp

hup: Command not found.
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory


  stop error

-

ERROR status in Styp1_-2.0

-
***
Styp3_-2.0
***

##
Start for AUTO intialization Styp3_-2.0
##
 4 Atoms found:  with labels Cu1  Cu2  Mn1  Se1
generate atomic configuration for atom 1 : Cu1
generate atomic configuration for atom 2 : Cu2
generate atomic configuration for atom 3 : Mn1
generate atomic configuration for atom 4 : Se1
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit,  
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   40.8231852  
   42.489435058.9344904

 NAMED ATOM: Cu1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Cu2   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Mn1   Z changed to IATNR+999 to determine equivalency
 NAMED ATOM: Se1   Z changed to IATNR+999 to determine equivalency

ATOM  1  Cu1ATOM  4  Se1
 RMT(  1)=2.46000 AND RMT(  4)=2.4
 SUMS TO 4.86000  LT.  NN-DIST= 5.03473

ATOM  2  Cu2ATOM  3  Mn1
 RMT(  2)=2.46000 AND RMT(  3)=2.46000
 SUMS TO 4.92000  LT.  NN-DIST= 5.03473

ATOM  3  Mn1ATOM  1  Cu1
 RMT(  3)=2.46000 AND RMT(  1)=2.46000
 SUMS TO 4.92000  LT.  NN-DIST= 5.03473

ATOM  4  Se1ATOM  2  Cu2
 RMT(  4)=2.4 AND RMT(  2)=2.46000
 SUMS TO 4.86000  LT.  NN-DIST= 5.03473
STOP NN ENDS
0.0u 0.0s 0:00.00 0.0% 0+0k 0+72io 0pf+0w
atom  Z   RMT-max   RMT
 1  29.0  2.43   2.43
 2  29.0  2.43   2.43
 3  25.0  2.43   2.43
 4  34.0  2.37   2.37
fileCu2MnSe.struct_setrmt   generated
 next is nn
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command  
not found.

 n stop error n
clmextrapol_lapw did not extrapolate new density because of missing  
Cu2MnSe.rsp

hup: Command not found.
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
head: cannot open 'Cu2MnSe.inm' for reading: No such file or directory
no Cu2MnSe.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory


  stop error

-

ERROR status in Styp3_-2.0


with regards
Narayanan Namboodiri P


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[Wien] Error in mixer

[kousuke_kyo_u]

Dear all,

I am running Wien2k version 21.1 on a 128-cores cluster machine with operating 
system Ubuntu 20.04.2 LTS, fortran compiler "Fortran Intel(R) 64 Compiler 
Classic for applications running on Intel(R) 64, Version 2021.5.0" and the 
corresponding Intel MKL libraries. The purpose of my calculations is to get a 
total energy by LDA+U calculation. The target system contains 136 atoms in the 
simulation cell.

Heres are the parameters I am using

-LSDA -6.0 Ry (default)
-rkmax = 7.0 (default) 
-18 k-points
-spin-polarized
-run command "runsp_lapw -orb -p" via PBS queuing system.
-OMP_NUM_THREADS is set to 6
-Symmetry: P1

The energy blew up suddenly after several iterations and 
the program stopped due to the following error.

%grep :ENE *.dayfile
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 0
:ENERGY convergence: 0 0.0001 2.869977125000
:ENERGY convergence: 0 0.0001 2.147205395000
:ENERGY convergence: 0 0.0001 2.78959175
:ENERGY convergence: 0 0.0001 8.501457985000
:ENERGY convergence: 0 0.0001 5.005033075000
:ENERGY convergence: 0 0.0001 4.914261575000
:ENERGY convergence: 0 0.0001 .261680885000
:ENERGY convergence: 0 0.0001 .315006785000
:ENERGY convergence: 0 0.0001 .03195059
:ENERGY convergence: 0 0.0001 .01294221
:ENERGY convergence: 0 0.0001 .01120812
:ENERGY convergence: 0 0.0001 74.24615936 <-- here

%cat *.dayfile
 ...
 LAPW2 END
 SUMPARA END
 CORE END
 CORE END
forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal 
List-Directed Read
Image   PCRoutine  LineSource   
mixer   004B7AA8 Unknown   Unknown Unknown
mixer   004E5AD2 Unknown   Unknown Unknown
mixer   004E4854 Unknown   Unknown Unknown
mixer   0042C0E7 scfana_ 180 scfana.f
mixer   004104FF MAIN__  422 mixer.F
mixer   00404BA2 Unknown   Unknown Unknown
libc-2.31.so   14F18B1CC0B3 __libc_start_main  Unknown Unknown
mixer   00404AAE Unknown   Unknown Unknown
grep: No match.

What I have checked so far:

%grep QTL-B *
case.scf::WARN : QTL-B value eq. 3.25 in Band of energy -8.23288 ATOM= 33 L= 1
case.scf: QTL-B VALUE .EQ.  3.68701 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.69 in Band of energy -8.00076 ATOM= 33 L= 1
case.scf::WARN : QTL-B value eq. 3.10 in Band of energy -7.32928 ATOM= 48 L= 1
case.scf: QTL-B VALUE .EQ.  3.18649 in Band of energy -7.05607 ATOM= 48 L= 1
case.scf::WARN : QTL-B value eq. 3.19 in Band of energy -7.05607 ATOM= 48 L= 1

%grep "E-TOP/E-Bottom" *
->Nothing found.

%grep 'CANNOT FIND FERMI LEVEL' *
->Nothing found

%cat *.error
Error in MIXER

What I have done so far:
- I have confirmed that the k-parallel calculation works for a simple case such 
as MgO.
- I have reduced k-points to 4, but I got the same error.
- I did the same calculation with the same input files with Wien2k 19.2, but I 
got the same error.
- I reduce the mixing parameter from 0.2 (default) to 0.1, but I got the same 
error.
- I tried without +U, but I got the same error.
- Here, 422 mixer.F corresponds to READ(48,2032,IOSTAT=ITAPE). So I suspect 
some temporary file was not correctly generated?

I would appreciate it if you could give me some hint. 

Best regards.

Kosuke Nakano

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Re: [Wien] error in parallel calculations

[Gavin Abo]

That message is printed by the Linux operating system when a background 
job finishes [1].  With tcsh, it doesn't look easy to suppress that 
message.  So I'd say the answer is No, you cannot avoid printing of that 
message.


[1] 
https://www.thegeekdiary.com/understanding-the-job-control-commands-in-linux-bg-fg-and-ctrlz/


On 12/28/2021 2:30 AM, SANDEEP ARORA wrote:

Sorry, but I want to know how can we avoid the printing of this part

  ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t
$taskset0 $exe ${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm
-f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f .stdout1_$loop
) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep \%
.temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e
"print stderr " )

In display output.
On Tue, 28 Dec 2021, 07:52 Gavin Abo,  wrote:


   Thanks for your help. It's working fine
now. but why this message is printing


The following is being printed as an informational message that
shows that the lapw1 calculation on the first node is Done
followed by tcsh commands the lapw1para_lapw script used for the
parallel calculation:

 LAPW1 END
[1]  - Done                ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >&
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >>
.time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr
" )


The following is being printed as an informational message that
shows that the lapw1 calculation on the second node is Done
followed by what tcsh commands the lapw1para_lapw script usedfor
the parallel calculation:


 LAPW1 END
[2]    Done                ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >&
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >>
.time1_$loop; grep -v \% .temp1_$loop | perl -e "print stderr
" )



The following is the timing information for the first node and
second node on the calculation performed by lapw1:


     sandy1(4) 177.277u 2.770s 45.84 392.73%    0+0k 0+0io 0pf+0w
     sandy2(4) 178.460u 2.795s 49.60 365.40%  0+0k 0+0io 0pf+0w
   Summary of lapw1para:
sandy1 k=4 user=177.277 wallclock=3143.13
sandy2 k=4 user=178.46 wallclock=3341.4
0.380u 0.267s 0:52.51 1.2% 0+0k 0+432io 2pf+0w


For additional details on the timing information if of interest,
refer to the post at [1].

[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18973.html

Kind Regards,

Gavin
WIEN2k user
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Re: [Wien] error in parallel calculations

[SANDEEP ARORA]

Sorry, but I want to know how can we avoid the printing of this part

  ( ( $remote $machine[$p] "cd $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe
${def}_$loop.def ;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] )
>& .stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep
-v \% .temp1_$loop | perl -e "print stderr " )

In display output.
On Tue, 28 Dec 2021, 07:52 Gavin Abo,  wrote:

>Thanks for your help. It's working fine now. but
> why this message is printing
>
>
> The following is being printed as an informational message that shows that
> the lapw1 calculation on the first node is Done followed by tcsh commands
> the lapw1para_lapw script used for the parallel calculation:
>
>  LAPW1 END
> [1]  - Done  ( ( $remote $machine[$p] "cd
> $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
> ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
> .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
> \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
> stderr " )
>
>
> The following is being printed as an informational message that shows that
> the lapw1 calculation on the second node is Done followed by what tcsh
> commands the lapw1para_lapw script used for the parallel calculation:
>
>
>  LAPW1 END
> [2]Done  ( ( $remote $machine[$p] "cd
> $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
> ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
> .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
> \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
> stderr " )
>
>
> The following is the timing information for the first node and second
> node on the calculation performed by lapw1:
>
>  sandy1(4) 177.277u 2.770s 45.84 392.73%  0+0k 0+0io 0pf+0w
>  sandy2(4) 178.460u 2.795s 49.60 365.40%  0+0k 0+0io 0pf+0w
>Summary of lapw1para:
>sandy1 k=4 user=177.277 wallclock=3143.13
>sandy2 k=4 user=178.46 wallclock=3341.4
> 0.380u 0.267s 0:52.51 1.2% 0+0k 0+432io 2pf+0w
>
> For additional details on the timing information if of interest, refer to
> the post at [1].
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18973.html
>
> Kind Regards,
> Gavin
> WIEN2k user
> ___
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Re: [Wien] error in parallel calculations

[Gavin Abo]

   Thanks for your help. It's working fine now. 
but why this message is printing


The following is being printed as an informational message that shows 
that the lapw1 calculation on the first node is Done followed by tcsh 
commands the lapw1para_lapw script used for the parallel calculation:

 LAPW1 END
[1]  - Done    ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def 
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& 
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw 
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; 
grep -v \% .temp1_$loop | perl -e "print stderr " )


The following is being printed as an informational message that shows 
that the lapw1 calculation on the second node is Done followed by what 
tcsh commands the lapw1para_lapw script usedfor the parallel calculation:


 LAPW1 END
[2]    Done    ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def 
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& 
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw 
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; 
grep -v \% .temp1_$loop | perl -e "print stderr " )



The following is the timing information for the first node and second 
node on the calculation performed by lapw1:



     sandy1(4) 177.277u 2.770s 45.84 392.73%      0+0k 0+0io 0pf+0w
     sandy2(4) 178.460u 2.795s 49.60 365.40%      0+0k 0+0io 0pf+0w
   Summary of lapw1para:
sandy1 k=4 user=177.277 wallclock=3143.13
sandy2 k=4 user=178.46 wallclock=3341.4
0.380u 0.267s 0:52.51 1.2% 0+0k 0+432io 2pf+0w


For additional details on the timing information if of interest, refer 
to the post at [1].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18973.html


Kind Regards,

Gavin
WIEN2k user___
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Re: [Wien] error in parallel calculations

[SANDEEP ARORA]

Respected Sir
   Thanks for your help. It's working fine now. but why
this message is printing


 LAPW1 END
[1]  - Done  ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
\% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )



 LAPW1 END
[2]Done  ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
\% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
 sandy1(4) 177.277u 2.770s 45.84 392.73%  0+0k 0+0io 0pf+0w
 sandy2(4) 178.460u 2.795s 49.60 365.40%  0+0k 0+0io 0pf+0w
   Summary of lapw1para:
   sandy1 k=4 user=177.277 wallclock=3143.13
   sandy2 k=4 user=178.46 wallclock=3341.4
0.380u 0.267s 0:52.51 1.2% 0+0k 0+432io 2pf+0w

at the end of each lapw1.
regard
Sandeep Arora


On Mon, Dec 27, 2021 at 12:01 AM Gavin Abo  wrote:

> In the .bashrc file you posted, I see:
>
> # If not running interactively, don't do anything
> case $- in
> *i*) ;;
>   *) return;;
> esac
>
> Have you check if that is returning before WIENROOT is set which could
> lead to the "lapw1c: command not found".
>
> If that this the case, the post at the following link may be helpful:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18685.html
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 12/26/2021 8:39 AM, SANDEEP ARORA wrote:
>
> Dear wien2k user,
>  i have installed wien2k_21.1 in master node
> of a cluster consisting of two nodes only without any compilation error.
> it's working fine with serial calculations but when i tried it for k point
> parallel calculations using test_case directory it gives following error:
> x lapw1 -p
> starting parallel lapw1 at Sunday 26 December 2021 08:08:15 PM IST
> ->  starting parallel LAPW1 jobs at Sunday 26 December 2021 08:08:15 PM IST
> running LAPW1 in parallel mode (using .machines)
> 2 number_of_parallel_jobs
> [1] 6521
> [2] 6568
> bash: lapw1c: command not found
> bash: fixerror_lapw: command not found
> [1]  - Done  ( ( $remote $machine[$p] "cd
> $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
> ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
> .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
> \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
> stderr " )
> bash: lapw1c: command not found
> bash: fixerror_lapw: command not found
> [2]Done  ( ( $remote $machine[$p] "cd
> $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
> ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
> .stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
> \% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
> stderr " )
>  sandy1(1) 0.000u 0.000s 0 0.00%  0+0k 0+0io 0pf+0w
>  sandy2(1) 0.000u 0.000s 0 0.00%  0+0k 0+0io 0pf+0w
> test_case.scf1_1: No such file or directory.
>Summary of lapw1para:
>sandy1 k=1 user=0 wallclock=0
>sandy2 k=1 user=0 wallclock=0
> 0.196u 0.147s 0:03.10 10.6% 0+0k 248+376io 4pf+0w
>
>
> echo $WIENROOT/lapw1c provides
> /home/sandy/WIEN2k_21.1/lapw1c
> in both the nodes.
> non-parallel calculations in individual nodes is running successfully
> i have followed all instructions as mentioned in
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19056.html
> but didn't get a solution.
> .bashrc file is attached herewith.
> however when login passwordless through ssh it gives
>
> Welcome to Ubuntu 20.04.3 LTS (GNU/Linux 5.11.0-43-generic x86_64)
>
>  * Documentation:  https://help.ubuntu.com
>  * Management: https://landscape.canonical.com
>  * Support:https://ubuntu.com/advantage
>
> 0 updates can be applied immediately.
>
> Your Hardware Enablement Stack (HWE) is supported until April 2025.
> Last login: Sun Dec 26 20:20:17 2021 from 192.168.1.9
> /home/sandy/.profile was read
> /home/sandy/.bashrc was read
> :: WARNING: setvars.sh has already been run. Skipping re-execution.
>To force a re-execution of setvars.sh, use the '--force' option.
>Using '--force' can result in excessive use of your environment
> variables.
> plz suggest any solution.
>
> thanks
> Sandeep Arora
>
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Re: [Wien] error in parallel calculations

[Gavin Abo]

In the .bashrc file you posted, I see:

# If not running interactively, don't do anything
case $- in
    *i*) ;;
  *) return;;
esac

Have you check if that is returning before WIENROOT is set which could 
lead to the "lapw1c: command not found".


If that this the case, the post at the following link may be helpful:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18685.html

Kind Regards,

Gavin
WIEN2k user

On 12/26/2021 8:39 AM, SANDEEP ARORA wrote:

Dear wien2k user,
 i have installed wien2k_21.1 in master 
node of a cluster consisting of two nodes only without any compilation 
error. it's working fine with serial calculations but when i tried it 
for k point parallel calculations using test_case directory it gives 
following error:

x lapw1 -p
starting parallel lapw1 at Sunday 26 December 2021 08:08:15 PM IST
->  starting parallel LAPW1 jobs at Sunday 26 December 2021 08:08:15 
PM IST

running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
[1] 6521
[2] 6568
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
[1]  - Done                          ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def 
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& 
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw 
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; 
grep -v \% .temp1_$loop | perl -e "print stderr " )

bash: lapw1c: command not found
bash: fixerror_lapw: command not found
[2]    Done                          ( ( $remote $machine[$p] "cd 
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def 
;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& 
.stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw 
.stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; 
grep -v \% .temp1_$loop | perl -e "print stderr " )

     sandy1(1) 0.000u 0.000s 0 0.00%      0+0k 0+0io 0pf+0w
     sandy2(1) 0.000u 0.000s 0 0.00%      0+0k 0+0io 0pf+0w
test_case.scf1_1: No such file or directory.
   Summary of lapw1para:
   sandy1 k=1 user=0 wallclock=0
   sandy2 k=1 user=0 wallclock=0
0.196u 0.147s 0:03.10 10.6% 0+0k 248+376io 4pf+0w


echo $WIENROOT/lapw1c provides
/home/sandy/WIEN2k_21.1/lapw1c
in both the nodes.
non-parallel calculations in individual nodes is running successfully
i have followed all instructions as mentioned in
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19056.html 


but didn't get a solution.
.bashrc file is attached herewith.
however when login passwordless through ssh it gives

Welcome to Ubuntu 20.04.3 LTS (GNU/Linux 5.11.0-43-generic x86_64)

 * Documentation: https://help.ubuntu.com
 * Management: https://landscape.canonical.com
 * Support: https://ubuntu.com/advantage

0 updates can be applied immediately.

Your Hardware Enablement Stack (HWE) is supported until April 2025.
Last login: Sun Dec 26 20:20:17 2021 from 192.168.1.9
/home/sandy/.profile was read
/home/sandy/.bashrc was read
:: WARNING: setvars.sh has already been run. Skipping re-execution.
   To force a re-execution of setvars.sh, use the '--force' option.
   Using '--force' can result in excessive use of your environment 
variables.

plz suggest any solution.
thanks
Sandeep Arora
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[Wien] error in parallel calculations

[SANDEEP ARORA]

Dear wien2k user,
 i have installed wien2k_21.1 in master node of
a cluster consisting of two nodes only without any compilation error. it's
working fine with serial calculations but when i tried it for k point
parallel calculations using test_case directory it gives following error:
x lapw1 -p
starting parallel lapw1 at Sunday 26 December 2021 08:08:15 PM IST
->  starting parallel LAPW1 jobs at Sunday 26 December 2021 08:08:15 PM IST
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
[1] 6521
[2] 6568
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
[1]  - Done  ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
\% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
bash: lapw1c: command not found
bash: fixerror_lapw: command not found
[2]Done  ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .stdout1_$loop; if ( -f
.stdout1_$loop ) bashtime2csh.pl_lapw .stdout1_$loop > .temp1_$loop; grep
\% .temp1_$loop >> .time1_$loop; grep -v \% .temp1_$loop | perl -e "print
stderr " )
 sandy1(1) 0.000u 0.000s 0 0.00%  0+0k 0+0io 0pf+0w
 sandy2(1) 0.000u 0.000s 0 0.00%  0+0k 0+0io 0pf+0w
test_case.scf1_1: No such file or directory.
   Summary of lapw1para:
   sandy1 k=1 user=0 wallclock=0
   sandy2 k=1 user=0 wallclock=0
0.196u 0.147s 0:03.10 10.6% 0+0k 248+376io 4pf+0w


echo $WIENROOT/lapw1c provides
/home/sandy/WIEN2k_21.1/lapw1c
in both the nodes.
non-parallel calculations in individual nodes is running successfully
i have followed all instructions as mentioned in
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19056.html
but didn't get a solution.
.bashrc file is attached herewith.
however when login passwordless through ssh it gives

Welcome to Ubuntu 20.04.3 LTS (GNU/Linux 5.11.0-43-generic x86_64)

 * Documentation:  https://help.ubuntu.com
 * Management: https://landscape.canonical.com
 * Support:https://ubuntu.com/advantage

0 updates can be applied immediately.

Your Hardware Enablement Stack (HWE) is supported until April 2025.
Last login: Sun Dec 26 20:20:17 2021 from 192.168.1.9
/home/sandy/.profile was read
/home/sandy/.bashrc was read
:: WARNING: setvars.sh has already been run. Skipping re-execution.
   To force a re-execution of setvars.sh, use the '--force' option.
   Using '--force' can result in excessive use of your environment
variables.
plz suggest any solution.

thanks
Sandeep Arora


.bashrc
Description: Binary data
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Re: [Wien] Error in LAPW2

[Gavin Abo]

Maybe the following list of references and words taken from them can help:

http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/

- What command(s) was used for the calculation (e.g., init_lapw, 
run_lapw ..., runsp_lapw [-p] [-so] [-hf] ..., save_lapw)?


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21340.html

- What version of Wien2k are you using?

- What RKMAX, k-points?

- What functional?

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21418.html

- Bad model

http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html

- Proper settings of RMTs can be VERY IMPORTANT

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21333.html

- Have you searched the list for how to handle ghost bands? 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19718.html


https://www.researchgate.net/publication/296634342_Density_functional_theory_study_of_Li_binding_to_graphene

- As a possible estimate, the minimum bond length for Li-C in graphene 
at above link in Table 2 is 1.86 Angstroms.


https://doi.org/10.1063/5.0032813

- Experimental graphene value has C-C bond length of 1.42 Angstroms.

Using G_221_12_1Li_E.struct at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21420.html 
], the "G_221_12_1Li_E.outputnn" created by the "x nn" step looks like 
it has Li-C 1.39 Angstroms and C-C 1.39 Angstroms.


 ATOM:  6  EQUIV.  1 C 6 AT   0.0   0.5   0.75000
 RMT(  6)=1.31000 AND RMT(  9)=1.31000
 SUMS TO 2.62000  LT.  NN-DIST= 2.62994
 ATOM:  9 C 9   AT  0.1667 0.  0.7500 IS  2.62994 A.U. 1.39170 ANG
 ATOM: 17 Li17  AT  0. 0.6667  0.7500 IS  2.62994 A.U. 1.39170 
ANG  60.00
 ATOM: 11  C 11  AT -0.  0.  0.7500 IS  2.62994 A.U. 
1.39170 ANG 120.00 180.00
 ATOM: 13  C 13  AT  0.1667  0.8333  0.7500 IS  2.62994 A.U. 
1.39170 ANG 120.00  60.00 120.00
 ATOM:  4  C 4   AT -0.5000  0.  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  8  C 8   AT -0.5000  0.5000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  2  C 2   AT  0.  0.  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  8  C 8   AT  0.5000  0.5000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  2  C 2   AT  0.  1.  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  4  C 4   AT  0.5000  1.  0.7500 IS  4.55519 A.U. 
2.41050 ANG

Atom   6 equiv  1 C 6    Bond-Valence Sum 5.18    5.40

Kind Regards,

Gavin

On 10/9/2021 12:42 AM, Laurence Marks wrote:

Do you remember my recent comments about bad models?

What are standard values for Li-C bond length, and what are yours?

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Sat, Oct 9, 2021, 12:45 AM shamik chakrabarti 
 wrote:


Dear Wien2k users,

                      I have started to simulate the total energy
of a structure (file attached) & obtain an error at the 2nd cycle
as below;

Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?

Any response is eagerly awaited.

with regards
-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Error in LAPW2

[Laurence Marks]

Do you remember my recent comments about bad models?

What are standard values for Li-C bond length, and what are yours?

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Sat, Oct 9, 2021, 12:45 AM shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>   I have started to simulate the total energy of a
> structure (file attached) & obtain an error at the 2nd cycle as below;
>
> Error in LAPW2
>  'LAPW2' - semicore band-ranges too large, ghostbands ?
>
> Any response is eagerly awaited.
>
> with regards
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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[Wien] Error in LAPW2

[shamik chakrabarti]

Dear Wien2k users,

  I have started to simulate the total energy of a
structure (file attached) & obtain an error at the 2nd cycle as below;

Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?

Any response is eagerly awaited.

with regards
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


G_221_12_1Li_E.struct
Description: Binary data
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Re: [Wien] Error in BerryPI Ver. Mar 15, 2021

[Rubel, Oleg]

Dear Vitalii,

thanks again for reporting the issues. It pointed to some limitations in 
parsing the struct file related to writing the oxidation state along the side 
of the element name (e.g., Fe3+). It is OK from WIEN2k perspective, but BerryPI 
was not ready for that change. Also, I fixed reading of the angles (20 instead 
of 120 ged).

I suggest updating BerryPI (please see instructions here 
https://github.com/spichardo/BerryPI/wiki/Installation)

I encountered another issue trying to run your structure. The calculation 
yields a metal. Here are the band occupancies:

   TEMP.-SMEARING WITH0.00200 Ry
  -S / Kb   =  -7.03015466
  -(T*S)/2  =  -0.00351508
  Chem Pot  =   0.47784960
 Bandranges (emin - emax) and occupancy:
:BAN00276: 2760.4554930.471354  0.98266438
:BAN00277: 2770.4619540.473011  0.96308654
:BAN00278: 2780.4671570.473773  0.95117094
:BAN00279: 2790.4693440.476153  0.87986424
:BAN00280: 2800.4723170.476920  0.82870047
:BAN00281: 2810.4743860.479084  0.64359769
:BAN00282: 2820.4783690.480901  0.30835266
:BAN00283: 2830.4796050.481091  0.21542985
:BAN00284: 2840.4804180.482618  0.15653925
:BAN00285: 2850.4809010.482824  0.13158760
:BAN00286: 2860.4810490.482827  0.10831523
:BAN00287: 2870.4836180.484738  0.03915318
:BAN00288: 2880.4836180.485884  0.02039005
:BAN00289: 2890.4859270.489269  0.01128127
:BAN00290: 2900.4863180.490368  0.00721195
:BAN00291: 2910.4874310.490754  0.00403120

You use spin polarization (FM, AFM?). My setup was ferromagnetic. Maybe there 
is an AFM setup with the band gap?

My BerryPI run stops after LAPW2 in getNumberOfBands, which is logical since we 
cannot calculate the polarization of a metal.

File "/home/rubel/WIEN2k_21.1b/SRC_BerryPI/BerryPI/calculations.py", line 135, 
in getNumberOfBands
iHOMO = theList[-1][0] # highest occupied band index
IndexError: list index out of range

Also, I would consider setting the charge convergence (e.g., -cc 0.001) in 
addition to the energy convergence. Otherwise the calculation may be not well 
converged. In addition, your cell is quite big (-p option can be useful in 
WIEN2k and BerryPI).

I hope it will help
Oleg


From: Wien  on behalf of turchenko 

Sent: Saturday, October 2, 2021 10:15
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in BerryPI   Ver. Mar 15, 2021

Dear WIEN2k Creators and Users,
I am running Wien2k v.21.1 on a machine
Z370/i7-8700K/32G2133/256G_M.2_PCIE/T2TB_W/8G_GTX1070/600W/ with
operating system Centos 7, fortran compiler INTEL
(parallel_studio_xe_2020), and Python 2.7.5
The purpose of my calculations is to get quantity of spontaneous
polarization in hexagonal cell of barium ferrites therefore I try to use
software BerryPI.
1) For initialization of calculation I have used follow parameters: XC
13 ; ecut -6.8 ; RKmax= 7 ; Gmax= 12 ; kgen= 25 ;

2) I am running from command line   runsp_lapw -ec 0.001

3) I am running from command line   berrypi -sp -k 2 2 2

This is the bottom part of the output file:
1st_BerryPI_SG186_z0_PBE.outputberry
…
[ BerryPI ] Calling command: x w2w -dn
[ BerryPI ] Finished Berry phase computation for
1st_BerryPI_SG186_z0_PBE
[ BerryPI ] Performing main calculation on 1st_BerryPI_SG186_z0_PBE
Reading case.struct file
   Lattice type: H
   Number of inequivalent atoms: 18
   a = 11.109794 bohr
   b = 11.109794 bohr
   c = 44.089276 bohr
   alpha = 90.0 deg
   beta  = 90.0 deg
   gamma = 20.0 deg
   Lattice type: H
   Reciprocal conventional lattice vectors br1_rec (2pi/bohr):
 [ 6.530452e-01,  0.00e+00,  0.00e+00]
 [ 3.265226e-01,  5.655537e-01,  0.00e+00]
 [ 0.00e+00,  0.00e+00,  1.425105e-01]
   Reciprocal primitive lattice vectors br2_rec (2pi/bohr):
 [ 6.530452e-01,  0.00e+00,  0.00e+00]
 [ 3.265226e-01,  5.655537e-01,  0.00e+00]
 [ 0.00e+00,  0.00e+00,  1.425105e-01]
   Real space conventional lattice vectors br1_dir (bohr):
 [ 9.621364e+00, -5.554897e+00,  0.00e+00]
 [ 0.00e+00,  1.110979e+01,  0.00e+00]
 [ 0.00e+00,  0.00e+00,  4.408928e+01]
   Real space primitive lattice vectors br2_dir (bohr):
 [ 9.621364e+00, -5.554897e+00,  0.00e+00]
 [ 0.00e+00,  1.110979e+01,  0.00e+00]
 [ 0.00e+00,  0.00e+00,  4.408928e+01]
   Unit cell volume: 4712.76312293 bohr3
Error in: {'Z-Coord': [0.0, 0.5], 'Y-Coord': [0.0, 0.0], 'X-Coord':
[0.0, 0.0], 'Znucl': 26.0, 'MULT': 2}
[ BerryPI ] ERROR: in automation of 1st_BerryPI_SG186_z0_PBE
[ BerryPI ] ERROR: Missing data in atom
[ BerryPI ] ERROR: missing tags: ('Element Name', 'Element Number')

Completed using BerryPI version: +++Version Mar 15, 2021
…

The program 

[Wien] Error in BerryPI Ver. Mar 15, 2021

[turchenko]

Dear WIEN2k Creators and Users,
I am running Wien2k v.21.1 on a machine 
Z370/i7-8700K/32G2133/256G_M.2_PCIE/T2TB_W/8G_GTX1070/600W/ with 
operating system Centos 7, fortran compiler INTEL 
(parallel_studio_xe_2020), and Python 2.7.5
The purpose of my calculations is to get quantity of spontaneous 
polarization in hexagonal cell of barium ferrites therefore I try to use 
software BerryPI.
1) For initialization of calculation I have used follow parameters: XC 
13 ; ecut -6.8 ; RKmax= 7 ; Gmax= 12 ; kgen= 25 ;


2) I am running from command line   runsp_lapw -ec 0.001

3) I am running from command line   berrypi -sp -k 2 2 2

This is the bottom part of the output file: 
1st_BerryPI_SG186_z0_PBE.outputberry

…
[ BerryPI ] Calling command: x w2w -dn
[ BerryPI ] Finished Berry phase computation for 
1st_BerryPI_SG186_z0_PBE

[ BerryPI ] Performing main calculation on 1st_BerryPI_SG186_z0_PBE
Reading case.struct file
  Lattice type: H
  Number of inequivalent atoms: 18
  a = 11.109794 bohr
  b = 11.109794 bohr
  c = 44.089276 bohr
  alpha = 90.0 deg
  beta  = 90.0 deg
  gamma = 20.0 deg
  Lattice type: H
  Reciprocal conventional lattice vectors br1_rec (2pi/bohr):
[ 6.530452e-01,  0.00e+00,  0.00e+00]
[ 3.265226e-01,  5.655537e-01,  0.00e+00]
[ 0.00e+00,  0.00e+00,  1.425105e-01]
  Reciprocal primitive lattice vectors br2_rec (2pi/bohr):
[ 6.530452e-01,  0.00e+00,  0.00e+00]
[ 3.265226e-01,  5.655537e-01,  0.00e+00]
[ 0.00e+00,  0.00e+00,  1.425105e-01]
  Real space conventional lattice vectors br1_dir (bohr):
[ 9.621364e+00, -5.554897e+00,  0.00e+00]
[ 0.00e+00,  1.110979e+01,  0.00e+00]
[ 0.00e+00,  0.00e+00,  4.408928e+01]
  Real space primitive lattice vectors br2_dir (bohr):
[ 9.621364e+00, -5.554897e+00,  0.00e+00]
[ 0.00e+00,  1.110979e+01,  0.00e+00]
[ 0.00e+00,  0.00e+00,  4.408928e+01]
  Unit cell volume: 4712.76312293 bohr3
Error in: {'Z-Coord': [0.0, 0.5], 'Y-Coord': [0.0, 0.0], 'X-Coord': 
[0.0, 0.0], 'Znucl': 26.0, 'MULT': 2}

[ BerryPI ] ERROR: in automation of 1st_BerryPI_SG186_z0_PBE
[ BerryPI ] ERROR: Missing data in atom
[ BerryPI ] ERROR: missing tags: ('Element Name', 'Element Number')

Completed using BerryPI version: +++Version Mar 15, 2021
…

The program stops at this point:
Error in: {'Z-Coord': [0.0, 0.5], 'Y-Coord': [0.0, 0.0], 'X-Coord': 
[0.0, 0.0], 'Znucl': 26.0, 'MULT': 2}


The same error was observed in the case of calculation GGA+U or in the 
case of small variations of coordinate (0, 0, z) for ion Fe1.


Can somebody help me or explain the reason of such mistake?

The description for similar error was not found in the WIEN2k mailing 
list. I am not sure about the reason of error, but I can suppose, that 
the reason is linked with follow:   gamma= 120 degree in 
1st_BerryPI_SG186_z0_PBE.struct, whereas in 
1st_BerryPI_SG186_z0_PBE.outputberry gamma is 20 degree…



Thanks in advance for Your help,
Vitalii Turchenko
[ BerryPI ] Spin polarization is activated
[ BerryPI ] Range of bands [1, last occupied] will be determined automatically
[ BerryPI ] Starting BerryPI for 1st_BerryPI_SG186_z0_PBE
[ BerryPI ] New working directory: /root/WIEN2k/1st_BerryPI_SG186_z0_PBE
[ BerryPI ] w2kpath = /opt/wien2k
[ BerryPI ] pypath = /usr/bin/python2.7
[ BerryPI ]  This python version was tested and should be supported
[ BerryPI ]  python major version = 2
[ BerryPI ]  python minor version = 7
[ BerryPI ]  python micro version = 5
[ BerryPI ]  bppath = /opt/wien2k/SRC_BerryPI/BerryPI
[ BerryPI ] +++Version Mar 15, 2021

[ BerryPI ] Python version: 2.7.5 (default, Nov 16 2020, 22:23:17) 
[GCC 4.8.5 20150623 (Red Hat 4.8.5-44)]
[ BerryPI ] Numpy version: 1.7.1
[ BerryPI ] Checking prerequisite files for 1st_BerryPI_SG186_z0_PBE
[ BerryPI ] Checking existance of 1st_BerryPI_SG186_z0_PBE.struct
[ BerryPI ] -- OK
[ BerryPI ] Checking existance of 1st_BerryPI_SG186_z0_PBE.inc
[ BerryPI ] -- OK
[ BerryPI ] Copied 1st_BerryPI_SG186_z0_PBE.struct to 
1st_BerryPI_SG186_z0_PBE.ksym
[ BerryPI ] Calling command: echo "0 2 2 2 0" | x kgen -fbz
[ BerryPI ] Calling command: cp 1st_BerryPI_SG186_z0_PBE.klist 
1st_BerryPI_SG186_z0_PBE.klist_w90
[ BerryPI ]  Cleaning error files: *lapw1*.error
[ BerryPI ] Calling command: x lapw1 -up 
[ BerryPI ] Calling command: x lapw1 -dn 
[ BerryPI ]  Cleaning error files: *lapw2*.error
[ BerryPI ] Calling command: x lapw2 -fermi -in1orig -up 
[ BerryPI ] Calling command: x lapw2 -fermi -in1orig -dn 
[ BerryPI ] Determine number of bloch bands in spin-polarized mode based on 
*.scf2(up/dn)
[ BerryPI ]   spin = up
[ BerryPI ] Number of bloch bands is [1, 343]
[ BerryPI ]   spin = dn
[ BerryPI ] Number of bloch bands is [1, 306]
[ BerryPI ] Calling command: /usr/bin/python2.7 /opt/wien2k/write_inwf -mode 
MMN -bands 1 343
[ BerryPI ] Calling command: write_win -band nofile 
[ BerryPI ] Move 1st_BerryPI_SG186_z0_PBE.inwf

Re: [Wien] Error in BerryPI Ver. Mar 15, 2021

[Rubel, Oleg]

Dear Vitalii,

thank you for reporting this issue and giving such a nice description (incl. 
the structure file). I will try to reproduce the error on my end and let you 
know.

Best regards 
Oleg

> On Oct 2, 2021, at 16:15, turchenko  wrote:
> 
> Dear WIEN2k Creators and Users,
> I am running Wien2k v.21.1 on a machine 
> Z370/i7-8700K/32G2133/256G_M.2_PCIE/T2TB_W/8G_GTX1070/600W/ with operating 
> system Centos 7, fortran compiler INTEL (parallel_studio_xe_2020), and Python 
> 2.7.5
> The purpose of my calculations is to get quantity of spontaneous polarization 
> in hexagonal cell of barium ferrites therefore I try to use software BerryPI.
> 1) For initialization of calculation I have used follow parameters: XC 13 ; 
> ecut -6.8 ; RKmax= 7 ; Gmax= 12 ; kgen= 25 ;
> 
> 2) I am running from command linerunsp_lapw -ec 0.001
> 
> 3) I am running from command lineberrypi -sp -k 2 2 2
> 
> This is the bottom part of the output file: 
> 1st_BerryPI_SG186_z0_PBE.outputberry
> …
> [ BerryPI ] Calling command: x w2w -dn
> [ BerryPI ] Finished Berry phase computation for 1st_BerryPI_SG186_z0_PBE
> [ BerryPI ] Performing main calculation on 1st_BerryPI_SG186_z0_PBE
> Reading case.struct file
>  Lattice type: H
>  Number of inequivalent atoms: 18
>  a = 11.109794 bohr
>  b = 11.109794 bohr
>  c = 44.089276 bohr
>  alpha = 90.0 deg
>  beta  = 90.0 deg
>  gamma = 20.0 deg
>  Lattice type: H
>  Reciprocal conventional lattice vectors br1_rec (2pi/bohr):
>[ 6.530452e-01,  0.00e+00,  0.00e+00]
>[ 3.265226e-01,  5.655537e-01,  0.00e+00]
>[ 0.00e+00,  0.00e+00,  1.425105e-01]
>  Reciprocal primitive lattice vectors br2_rec (2pi/bohr):
>[ 6.530452e-01,  0.00e+00,  0.00e+00]
>[ 3.265226e-01,  5.655537e-01,  0.00e+00]
>[ 0.00e+00,  0.00e+00,  1.425105e-01]
>  Real space conventional lattice vectors br1_dir (bohr):
>[ 9.621364e+00, -5.554897e+00,  0.00e+00]
>[ 0.00e+00,  1.110979e+01,  0.00e+00]
>[ 0.00e+00,  0.00e+00,  4.408928e+01]
>  Real space primitive lattice vectors br2_dir (bohr):
>[ 9.621364e+00, -5.554897e+00,  0.00e+00]
>[ 0.00e+00,  1.110979e+01,  0.00e+00]
>[ 0.00e+00,  0.00e+00,  4.408928e+01]
>  Unit cell volume: 4712.76312293 bohr3
> Error in: {'Z-Coord': [0.0, 0.5], 'Y-Coord': [0.0, 0.0], 'X-Coord': [0.0, 
> 0.0], 'Znucl': 26.0, 'MULT': 2}
> [ BerryPI ] ERROR: in automation of 1st_BerryPI_SG186_z0_PBE
> [ BerryPI ] ERROR: Missing data in atom
> [ BerryPI ] ERROR: missing tags: ('Element Name', 'Element Number')
> 
> Completed using BerryPI version: +++Version Mar 15, 2021
> …
> 
> The program stops at this point:
> Error in: {'Z-Coord': [0.0, 0.5], 'Y-Coord': [0.0, 0.0], 'X-Coord': [0.0, 
> 0.0], 'Znucl': 26.0, 'MULT': 2}
> 
> The same error was observed in the case of calculation GGA+U or in the case 
> of small variations of coordinate (0, 0, z) for ion Fe1.
> 
> Can somebody help me or explain the reason of such mistake?
> 
> The description for similar error was not found in the WIEN2k mailing list. I 
> am not sure about the reason of error, but I can suppose, that the reason is 
> linked with follow:   gamma= 120 degree in 1st_BerryPI_SG186_z0_PBE.struct, 
> whereas in 1st_BerryPI_SG186_z0_PBE.outputberry gamma is 20 degree…
> 
> 
> Thanks in advance for Your help,
> Vitalii Turchenko
> <1st_BerryPI_SG186_z0_PBE.outputberry>
> <1st_BerryPI_SG186_z0_PBE.struct>
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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Please read your own email!

It is telling you that your compiler does not accept -fallow-argument-mismatch,
which you have included in your compile line option. You should:
1) Do a Google or similar search on -fallow-argument-mismatch to understand.
2) Do fg5 -- help or similar and read it to see what options your compiler
has.
3) Remove it from the options and see if that works.

Read! Learn!
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Thu, Sep 30, 2021, 2:34 AM <413119...@nitt.edu> wrote:

>
> Respected sir,
>
>  while compiling Wien2k 21.1 i am getting the
> following errors after compiliation.
>
>
> SRC_dstart/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_dstart/compile.msg:make[1]: *** [Makefile:139: module.o] Error 1
> SRC_dstart/compile.msg:make: *** [Makefile:93: para] Error 2
> SRC_hf/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
> SRC_hf/compile.msg:make: *** [Makefile:189: rp] Error 2
> SRC_hf/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
> SRC_hf/compile.msg:make: *** [Makefile:193: cp] Error 2
> SRC_lapw0/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw0/compile.msg:make[1]: *** [Makefile:171: modules.o] Error 1
> SRC_lapw0/compile.msg:make: *** [Makefile:124: para] Error 2
> SRC_lapw1/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
> SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
> SRC_lapw1/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
> SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
> SRC_lapw2/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
> SRC_lapw2/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
> SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
> SRC_lapwso/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_lapwso/compile.msg:make[1]: *** [Makefile:152: reallocate.o] Error 1
> SRC_lapwso/compile.msg:make: *** [Makefile:116: para] Error 2
> SRC_nlvdw/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: modules.o] Error 1
> SRC_nlvdw/compile.msg:make: *** [Makefile:113: para] Error 2
> SRC_nmr/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
> SRC_nmr/compile.msg:make: *** [Makefile:171: rp] Error 2
> SRC_nmr/compile.msg:f95: error: unrecognized command line option
> ‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?
> SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
> SRC_nmr/compile.msg:make: *** [Makefile:175: cp] Error 2
>
> Quoting Laurence Marks :
>
> >
> https://urldefense.com/v3/__http://www.wien2k.at/reg_user/wien2k_download__;!!Dq0X2DkFhyF93HkjWTBQKhk!B4B4XC7G57tsF80tN_CoOfY3Li1mOlkehwimXcgZCOINot9rOUpzIoFBhrpwCx0Q8QCeLg$
> >
> > On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:
> >>
> >> Yes sir.
> >>
> >> Quoting Laurence Marks :
> >>
> >> > Do you have a licence?
> >> >
> >> > On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
> >> >>
> >> >> Let me try sir.So to do AFM calculation may i have to install wien2k
> >> >> 21.If so how to do?
> >> >> Thanking u in advance
> >> >>
> >> >> Quoting Laurence Marks :
> >> >>
> >> >> > We might be confusing this.
> >> >> >
> >> >> > My suggestion: do a standard ferromagnetic calculation of the
> >> conventional
> >> >> > cell. Straight PBE for this and AFM will be horribly wrong for the
> 4f
> >> >> > (metallic), but will give you a starting point. You will have
> >> to 

Re: [Wien] Error while doing AFM calculation

[413119008]

Respected sir,

while compiling Wien2k 21.1 i am getting the  
following errors after compiliation.



SRC_dstart/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_dstart/compile.msg:make[1]: *** [Makefile:139: module.o] Error 1
SRC_dstart/compile.msg:make: *** [Makefile:93: para] Error 2
SRC_hf/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:189: rp] Error 2
SRC_hf/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1
SRC_hf/compile.msg:make: *** [Makefile:193: cp] Error 2
SRC_lapw0/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw0/compile.msg:make[1]: *** [Makefile:171: modules.o] Error 1
SRC_lapw0/compile.msg:make: *** [Makefile:124: para] Error 2
SRC_lapw1/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:178: rp] Error 2
SRC_lapw1/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw1/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1
SRC_lapw1/compile.msg:make: *** [Makefile:182: cp] Error 2
SRC_lapw2/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:166: rp] Error 2
SRC_lapw2/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapw2/compile.msg:make[1]: *** [Makefile:259: modules.o] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:170: cp] Error 2
SRC_lapwso/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_lapwso/compile.msg:make[1]: *** [Makefile:152: reallocate.o] Error 1
SRC_lapwso/compile.msg:make: *** [Makefile:116: para] Error 2
SRC_nlvdw/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: modules.o] Error 1
SRC_nlvdw/compile.msg:make: *** [Makefile:113: para] Error 2
SRC_nmr/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:171: rp] Error 2
SRC_nmr/compile.msg:f95: error: unrecognized command line option  
‘-fallow-argument-mismatch’; did you mean ‘-Wno-argument-mismatch’?

SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:175: cp] Error 2

Quoting Laurence Marks :


http://www.wien2k.at/reg_user/wien2k_download

On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:


Yes sir.

Quoting Laurence Marks :

> Do you have a licence?
>
> On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
>>
>> Let me try sir.So to do AFM calculation may i have to install wien2k
>> 21.If so how to do?
>> Thanking u in advance
>>
>> Quoting Laurence Marks :
>>
>> > We might be confusing this.
>> >
>> > My suggestion: do a standard ferromagnetic calculation of the  
conventional

>> > cell. Straight PBE for this and AFM will be horribly wrong for the 4f
>> > (metallic), but will give you a starting point. You will have  
to learn how

>> > to use -eece or +U
>> >
>> > _
>> > Professor Laurence Marks
>> > "Research is to see what everybody else has seen, and to think  
what nobody

>> > else has thought", Albert Szent-Györgyi
>> > http://www.numis.northwestern.edu
>> >
>> > On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
>> >
>> >> Correction below as some text was missing.
>> >>
>> >> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
>> >> (thus your R-3m might be effected by it).
>> >>
>> >> The fix might have been the
>> >>
>> >> SRC_lapw1: coors.f
>> >>
>> >> seen under VERSION_21: 10.4.2021 on the updates page:
>> >>
>> >>
>>  
https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$

>> >>
>>  

Re: [Wien] Error in 2nd cycle

[shamik chakrabarti]

Dear Prof. Blaha,

 Thank you for your advice, Sir. It's working after
reducing ecut to -9 Ry.

With regards,

On Sun, 26 Sept 2021 at 17:11, Peter Blaha 
wrote:

> If it cannot find the Fe 3p semicore states in a reasonable energy
> range, this means that the problem was already in the first iteration,
> or in fact during initialization.
> I'd guess your 2nd atom lost all 3d electrons in the first cycle because
> of wrong P states.
>
> Am 26.09.2021 um 09:47 schrieb shamik chakrabarti:
> > Dear Prof. Blaha,
> >   The error has appeared for atom no. 2 which is
> > Fe & not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve
> > the issue?
> >
> > with regards,
> >
> >
> > On Sun, 26 Sept 2021 at 12:51, Peter Blaha  > > wrote:
> >
> > This comes most likely from core leakage. During init_lapw you have
> to
> > reduce   -ecut XXX untile the P core states do not leak out anymore.
> >
> > Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
> >  > Dear Wien2k users,
> >  >
> >  >  I was trying to simulate the optimized structure
> of
> >  > LiFePO4. However, at the second cycle the error appeared as;
> >  >
> >  > 'SELECT' - no energy limits found for atom   2  L= 1
> >  >   'SELECT' - E-bottom   -0.73912   E-top -200.0
> >  >
> >  > I have attached the struct file herewith this mail for your
> > consideration.
> >  >
> >  > Any response will be eagerly awaited.
> >  >
> >  > with regards,
> >  > --
> >  > Dr. Shamik Chakrabarti
> >  > Research Fellow
> >  > Department of Physics
> >  > Indian Institute of Technology Patna
> >  > Bihta-801103
> >  > Patna
> >  > Bihar, India
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > 
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> >  > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >  >
> >
> > --
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: bl...@theochem.tuwien.ac.at
> > WIEN2k: http://www.wien2k.at
> > 
> > WWW: http://www.imc.tuwien.ac.at 
> >
>  -
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  Wien@zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> >
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Error in 2nd cycle

[Peter Blaha]

If it cannot find the Fe 3p semicore states in a reasonable energy 
range, this means that the problem was already in the first iteration, 
or in fact during initialization.
I'd guess your 2nd atom lost all 3d electrons in the first cycle because 
of wrong P states.


Am 26.09.2021 um 09:47 schrieb shamik chakrabarti:

Dear Prof. Blaha,
                          The error has appeared for atom no. 2 which is 
Fe & not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve 
the issue?


with regards,


On Sun, 26 Sept 2021 at 12:51, Peter Blaha > wrote:


This comes most likely from core leakage. During init_lapw you have to
reduce   -ecut XXX untile the P core states do not leak out anymore.

Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
 > Dear Wien2k users,
 >
 >                  I was trying to simulate the optimized structure of
 > LiFePO4. However, at the second cycle the error appeared as;
 >
 > 'SELECT' - no energy limits found for atom   2  L= 1
 >   'SELECT' - E-bottom   -0.73912   E-top -200.0
 >
 > I have attached the struct file herewith this mail for your
consideration.
 >
 > Any response will be eagerly awaited.
 >
 > with regards,
 > --
 > Dr. Shamik Chakrabarti
 > Research Fellow
 > Department of Physics
 > Indian Institute of Technology Patna
 > Bihta-801103
 > Patna
 > Bihar, India
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

 >

-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
    WIEN2k: http://www.wien2k.at

WWW: http://www.imc.tuwien.ac.at 
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--
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Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Error in 2nd cycle

[shamik chakrabarti]

Dear Prof. Blaha,
 The error has appeared for atom no. 2 which is Fe
& not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve the
issue?

with regards,


On Sun, 26 Sept 2021 at 12:51, Peter Blaha 
wrote:

> This comes most likely from core leakage. During init_lapw you have to
> reduce   -ecut XXX untile the P core states do not leak out anymore.
>
> Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >  I was trying to simulate the optimized structure of
> > LiFePO4. However, at the second cycle the error appeared as;
> >
> > 'SELECT' - no energy limits found for atom   2  L= 1
> >   'SELECT' - E-bottom   -0.73912   E-top -200.0
> >
> > I have attached the struct file herewith this mail for your
> consideration.
> >
> > Any response will be eagerly awaited.
> >
> > with regards,
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
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>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Error in 2nd cycle

[Peter Blaha]

This comes most likely from core leakage. During init_lapw you have to 
reduce   -ecut XXX untile the P core states do not leak out anymore.


Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:

Dear Wien2k users,

                 I was trying to simulate the optimized structure of 
LiFePO4. However, at the second cycle the error appeared as;


'SELECT' - no energy limits found for atom   2  L= 1
  'SELECT' - E-bottom   -0.73912   E-top -200.0

I have attached the struct file herewith this mail for your consideration.

Any response will be eagerly awaited.

with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] Error in 2nd cycle

[shamik chakrabarti]

Dear Wien2k users,

I was trying to simulate the optimized structure of
LiFePO4. However, at the second cycle the error appeared as;

'SELECT' - no energy limits found for atom   2  L= 1

 'SELECT' - E-bottom   -0.73912   E-top -200.0


I have attached the struct file herewith this mail for your consideration.

Any response will be eagerly awaited.

with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India


LFP_pnma_FM_opt2.struct
Description: Binary data
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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

http://www.wien2k.at/reg_user/wien2k_download

On Wed, Sep 22, 2021 at 10:13 PM <413119...@nitt.edu> wrote:
>
> Yes sir.
>
> Quoting Laurence Marks :
>
> > Do you have a licence?
> >
> > On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
> >>
> >> Let me try sir.So to do AFM calculation may i have to install wien2k
> >> 21.If so how to do?
> >> Thanking u in advance
> >>
> >> Quoting Laurence Marks :
> >>
> >> > We might be confusing this.
> >> >
> >> > My suggestion: do a standard ferromagnetic calculation of the 
> >> > conventional
> >> > cell. Straight PBE for this and AFM will be horribly wrong for the 4f
> >> > (metallic), but will give you a starting point. You will have to learn 
> >> > how
> >> > to use -eece or +U
> >> >
> >> > _
> >> > Professor Laurence Marks
> >> > "Research is to see what everybody else has seen, and to think what 
> >> > nobody
> >> > else has thought", Albert Szent-Györgyi
> >> > http://www.numis.northwestern.edu
> >> >
> >> > On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
> >> >
> >> >> Correction below as some text was missing.
> >> >>
> >> >> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
> >> >> (thus your R-3m might be effected by it).
> >> >>
> >> >> The fix might have been the
> >> >>
> >> >> SRC_lapw1: coors.f
> >> >>
> >> >> seen under VERSION_21: 10.4.2021 on the updates page:
> >> >>
> >> >>
> >> https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
> >> >>
> >> 
> >> >>
> >> >> If you are using gfortran to compile WIEN2k, I also have the nn patch 
> >> >> for
> >> >> WIEN2k 21.1 at:
> >> >>
> >> >>
> >> https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
> >> >>
> >> 
> >> >>
> >> >> A read your P1 struct file ran fine with WIEN2k 21.1:
> >> >>
> >> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
> >> >>
> >> 
> >> >>
> >> >> So you will probably want to try the newer 21.1 version.  If the error
> >> >> still happens in 21.1 and it is not from a setup issue (case.struct or
> >> >> init_lapw) then perhaps it could be caused by computer hardware
> >> differences
> >> >> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> >> >> older ifort versions of Parallel Studio compilers caused data issues
> >> >> because of a memory leak [1] or I/O problems [2].
> >> >>
> >> >> I haven't heard any issues from WIEN2k compiled with ifort versions of
> >> >> oneAPI but have not used it myself as I have been using gfortran.
> >> >>
> >> >> [1]
> >> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
> >> >>
> >> 
> >> >> [2]
> >> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
> >> >>
> >> 
> >> >>
> >> >> ___
> >> >> Wien mailing list
> >> >> Wien@zeus.theochem.tuwien.ac.at
> >> >>
> >> >>
> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$
> >> >> SEARCH the MAILING-LIST at:
> >> >>
> >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$
> >> >>
> >>
> >>
> >> ___
>

Re: [Wien] Error while doing AFM calculation

[413119008]

Yes sir.

Quoting Laurence Marks :


Do you have a licence?

On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:


Let me try sir.So to do AFM calculation may i have to install wien2k
21.If so how to do?
Thanking u in advance

Quoting Laurence Marks :

> We might be confusing this.
>
> My suggestion: do a standard ferromagnetic calculation of the conventional
> cell. Straight PBE for this and AFM will be horribly wrong for the 4f
> (metallic), but will give you a starting point. You will have to learn how
> to use -eece or +U
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
>
>> Correction below as some text was missing.
>>
>> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
>> (thus your R-3m might be effected by it).
>>
>> The fix might have been the
>>
>> SRC_lapw1: coors.f
>>
>> seen under VERSION_21: 10.4.2021 on the updates page:
>>
>>  
https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
>>  


>>
>> If you are using gfortran to compile WIEN2k, I also have the nn patch for
>> WIEN2k 21.1 at:
>>
>>  
https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
>>  


>>
>> A read your P1 struct file ran fine with WIEN2k 21.1:
>>
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
>>  


>>
>> So you will probably want to try the newer 21.1 version.  If the error
>> still happens in 21.1 and it is not from a setup issue (case.struct or
>> init_lapw) then perhaps it could be caused by computer hardware  
differences

>> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
>> older ifort versions of Parallel Studio compilers caused data issues
>> because of a memory leak [1] or I/O problems [2].
>>
>> I haven't heard any issues from WIEN2k compiled with ifort versions of
>> oneAPI but have not used it myself as I have been using gfortran.
>>
>> [1]
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
>>  


>> [2]
>>  
https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
>>  


>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>>  
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$

>> SEARCH the MAILING-LIST at:
>>  
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$

>>


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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern Un

Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Do you have a licence?

On Wed, Sep 22, 2021 at 1:09 PM <413119...@nitt.edu> wrote:
>
> Let me try sir.So to do AFM calculation may i have to install wien2k
> 21.If so how to do?
> Thanking u in advance
>
> Quoting Laurence Marks :
>
> > We might be confusing this.
> >
> > My suggestion: do a standard ferromagnetic calculation of the conventional
> > cell. Straight PBE for this and AFM will be horribly wrong for the 4f
> > (metallic), but will give you a starting point. You will have to learn how
> > to use -eece or +U
> >
> > _
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what nobody
> > else has thought", Albert Szent-Györgyi
> > http://www.numis.northwestern.edu
> >
> > On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:
> >
> >> Correction below as some text was missing.
> >>
> >> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
> >> (thus your R-3m might be effected by it).
> >>
> >> The fix might have been the
> >>
> >> SRC_lapw1: coors.f
> >>
> >> seen under VERSION_21: 10.4.2021 on the updates page:
> >>
> >> https://urldefense.com/v3/__http://susi.theochem.tuwien.ac.at/reg_user/updates/__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-8LhEvGw$
> >> 
> >>
> >> If you are using gfortran to compile WIEN2k, I also have the nn patch for
> >> WIEN2k 21.1 at:
> >>
> >> https://urldefense.com/v3/__https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd8jiMmTMw$
> >> 
> >>
> >> A read your P1 struct file ran fine with WIEN2k 21.1:
> >>
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd-f5icwzA$
> >> 
> >>
> >> So you will probably want to try the newer 21.1 version.  If the error
> >> still happens in 21.1 and it is not from a setup issue (case.struct or
> >> init_lapw) then perhaps it could be caused by computer hardware differences
> >> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> >> older ifort versions of Parallel Studio compilers caused data issues
> >> because of a memory leak [1] or I/O problems [2].
> >>
> >> I haven't heard any issues from WIEN2k compiled with ifort versions of
> >> oneAPI but have not used it myself as I have been using gfortran.
> >>
> >> [1]
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd_IzetBSw$
> >> 
> >> [2]
> >> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd__aAvR2g$
> >> 
> >>
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >>
> >> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7dZZDT5JUQ$
> >> SEARCH the MAILING-LIST at:
> >> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUFT-CnM9rHJur0G9LlHG23AcX9PQzd4QHjZTpaaxzDLu8VOcs1Idq24B-ri7daVfOWv3Q$
> >>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd9jiHAiHQ$
> SEARCH the MAILING-LIST at:  
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!DUri47aq2cHkYhH6_hmGCYua30UkurRUrrJ5PpDGKbg8LFgLuTct4aEFok6skd9N1YFrkQ$



-- 
Profess

Re: [Wien] Error while doing AFM calculation

[413119008]

Let me try sir.So to do AFM calculation may i have to install wien2k  
21.If so how to do?

Thanking u in advance

Quoting Laurence Marks :


We might be confusing this.

My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:


Correction below as some text was missing.

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
(thus your R-3m might be effected by it).

The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/


If you are using gfortran to compile WIEN2k, I also have the nn patch for
WIEN2k 21.1 at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1


A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html


So you will probably want to try the newer 21.1 version.  If the error
still happens in 21.1 and it is not from a setup issue (case.struct or
init_lapw) then perhaps it could be caused by computer hardware differences
(e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
older ifort versions of Parallel Studio compilers caused data issues
because of a memory leak [1] or I/O problems [2].

I haven't heard any issues from WIEN2k compiled with ifort versions of
oneAPI but have not used it myself as I have been using gfortran.

[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html

[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html


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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

We might be confusing this.

My suggestion: do a standard ferromagnetic calculation of the conventional
cell. Straight PBE for this and AFM will be horribly wrong for the 4f
(metallic), but will give you a starting point. You will have to learn how
to use -eece or +U

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 16, 2021, 07:29 Gavin Abo  wrote:

> Correction below as some text was missing.
>
> If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices
> (thus your R-3m might be effected by it).
>
> The fix might have been the
>
> SRC_lapw1: coors.f
>
> seen under VERSION_21: 10.4.2021 on the updates page:
>
> http://susi.theochem.tuwien.ac.at/reg_user/updates/
> 
>
> If you are using gfortran to compile WIEN2k, I also have the nn patch for
> WIEN2k 21.1 at:
>
> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
> 
>
> A read your P1 struct file ran fine with WIEN2k 21.1:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html
> 
>
> So you will probably want to try the newer 21.1 version.  If the error
> still happens in 21.1 and it is not from a setup issue (case.struct or
> init_lapw) then perhaps it could be caused by computer hardware differences
> (e.g., RAM, storage space, etc.) or a compiler difference.  Some of the
> older ifort versions of Parallel Studio compilers caused data issues
> because of a memory leak [1] or I/O problems [2].
>
> I haven't heard any issues from WIEN2k compiled with ifort versions of
> oneAPI but have not used it myself as I have been using gfortran.
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
> 
> [2]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html
> 
>
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Re: [Wien] Error while doing AFM calculation

[Gavin Abo]

Correction below as some text was missing.

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices 
(thus your R-3m might be effected by it).


The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/

If you are using gfortran to compile WIEN2k, I also have the nn patch 
for WIEN2k 21.1 at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html 



So you will probably want to try the newer 21.1 version.  If the error 
still happens in 21.1 and it is not from a setup issue (case.struct or 
init_lapw) then perhaps it could be caused by computer hardware 
differences (e.g., RAM, storage space, etc.) or a compiler 
difference.  Some of the older ifort versions of Parallel Studio 
compilers caused data issues because of a memory leak [1] or I/O 
problems [2].


I haven't heard any issues from WIEN2k compiled with ifort versions of 
oneAPI but have not used it myself as I have been using gfortran.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html___
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Re: [Wien] Error while doing AFM calculation

[Gavin Abo]

If I recall correctly, WIEN2k 19.1 had a bug that effected R lattices 
(thus your R-3m might be effected by it).


The fix might have been the

SRC_lapw1: coors.f

seen under VERSION_21: 10.4.2021 on the updates page:

http://susi.theochem.tuwien.ac.at/reg_user/updates/

If you are using gfortran to compile WIEN2k, I also have the nn patch 
for WIEN2k 21.1 at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

A read your P1 struct file ran fine with WIEN2k 21.1:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21334.html

So you will probably want to try the newer 21.1 version.  If the error 
still happens in 21.1 and it from a setup issue (case.struct or 
init_lapw) then perhaps it could be caused by computer hardware 
differences (e.g., RAM, storage space, etc.) or a compiler difference.  
Some of the older ifort versions of Parallel Studio compilers caused 
data issues because of a memory leak [1] or I/O problems [2].


I haven't heard any issues from WIEN2k compiled with ifort versions of 
oneAPI but have not used it myself as I have been using gfortran.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19050.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16588.html


On 9/16/2021 1:29 AM, 413119...@nitt.edu wrote:

Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks :

Why could you not start the base cell? That suggests something very 
wrong

with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what 
nobody

else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:


sir,
 I have searched in the mailiing list and tried the solution given
in that.Still error occured.I got eroor only after some 21 cycle and
for atom 10 L=2.While giving run using normal cell i was not able to
even start the scf cycle.






Quoting Laurence Marks :

> Comments/questions
> 1) Have you searched the list for how to handle ghost bands?
> 2) What are you doing about the Yb 4f?
> 3) Why are you making a supercell in the first place?
> 4) Did you calculate the R-3m cell and work out how to handle the 4f
there
> first?
> 5) When does the error occur -- 1st iteration or later. What L state?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:
>
>>
>> Respected sir,
>>
>>
Sir,


>>    I have a R-3m compound.While making super cell 
its

>> symmetry is lowered to P1.So while initialising the X symmetry it
>> shows some warning that the sgroup is hexagonal and you have to 
change

>> it to the appropriate s group.If i neglect this and run SCF cycle
>> whether it shows any error.I request you  kindly to look into 
this. I
>> have also attached the struct file with this.I extended the super 
cell

>> in x direction(2:1:1).When i run AFM calculation i am getting
>> ghostband error.
>>
>>
>> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error 
message

>> in uplapw2.error
>> When i checked the Scf files it shows to change the energy values 
for

>> an atom with a particular L.When i try this then the error shift to
>> other atom.So is this a problem due to my structure file.How can i
>> resolve this error?
>>
>> with regards
>>
>> Narayanan Namboodiri P
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>>
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>> SEARCH the MAILING-LIST at:
>>
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDK7A2E9oQ$ 


>>

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Re: [Wien] Error while doing AFM calculation

[413119008]

Wien2k 19.1.I have given RKMAX 7 and 1000 k points.Used PBE(13).Not much
Using Instgen.Give Up nd down for Yb and n for Na and O
Quoting Laurence Marks :


Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:


sir,
 I have searched in the mailiing list and tried the solution given
in that.Still error occured.I got eroor only after some 21 cycle and
for atom 10 L=2.While giving run using normal cell i was not able to
even start the scf cycle.






Quoting Laurence Marks :

> Comments/questions
> 1) Have you searched the list for how to handle ghost bands?
> 2) What are you doing about the Yb 4f?
> 3) Why are you making a supercell in the first place?
> 4) Did you calculate the R-3m cell and work out how to handle the 4f
there
> first?
> 5) When does the error occur -- 1st iteration or later. What L state?
>
> _
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what
nobody
> else has thought", Albert Szent-Györgyi
> http://www.numis.northwestern.edu
>
> On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:
>
>>
>> Respected sir,
>>
>>
Sir,


>>I have a R-3m compound.While making super cell its
>> symmetry is lowered to P1.So while initialising the X symmetry it
>> shows some warning that the sgroup is hexagonal and you have to change
>> it to the appropriate s group.If i neglect this and run SCF cycle
>> whether it shows any error.I request you  kindly to look into this. I
>> have also attached the struct file with this.I extended the super cell
>> in x direction(2:1:1).When i run AFM calculation i am getting
>> ghostband error.
>>
>>
>> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
>> in uplapw2.error
>> When i checked the Scf files it shows to change the energy values for
>> an atom with a particular L.When i try this then the error shift to
>> other atom.So is this a problem due to my structure file.How can i
>> resolve this error?
>>
>> with regards
>>
>> Narayanan Namboodiri P
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>>
>>
https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDIeBuBagw$
>> SEARCH the MAILING-LIST at:
>>
https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDK7A2E9oQ$
>>


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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Why could you not start the base cell? That suggests something very wrong
with what you are doing.
1) What version of Wien2k are you using?
2) How are you setting up the spins?
3) What RKMAX, k-points?
4) What functional?
5) Have you adjusted any parameters from the defaults (I hope not)?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Wed, Sep 15, 2021, 05:14 <413119...@nitt.edu> wrote:

> sir,
>  I have searched in the mailiing list and tried the solution given
> in that.Still error occured.I got eroor only after some 21 cycle and
> for atom 10 L=2.While giving run using normal cell i was not able to
> even start the scf cycle.
>
>
>
>
>
>
> Quoting Laurence Marks :
>
> > Comments/questions
> > 1) Have you searched the list for how to handle ghost bands?
> > 2) What are you doing about the Yb 4f?
> > 3) Why are you making a supercell in the first place?
> > 4) Did you calculate the R-3m cell and work out how to handle the 4f
> there
> > first?
> > 5) When does the error occur -- 1st iteration or later. What L state?
> >
> > _
> > Professor Laurence Marks
> > "Research is to see what everybody else has seen, and to think what
> nobody
> > else has thought", Albert Szent-Györgyi
> > http://www.numis.northwestern.edu
> >
> > On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:
> >
> >>
> >> Respected sir,
> >>
> >>
> Sir,
>
>
> >>I have a R-3m compound.While making super cell its
> >> symmetry is lowered to P1.So while initialising the X symmetry it
> >> shows some warning that the sgroup is hexagonal and you have to change
> >> it to the appropriate s group.If i neglect this and run SCF cycle
> >> whether it shows any error.I request you  kindly to look into this. I
> >> have also attached the struct file with this.I extended the super cell
> >> in x direction(2:1:1).When i run AFM calculation i am getting
> >> ghostband error.
> >>
> >>
> >> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
> >> in uplapw2.error
> >> When i checked the Scf files it shows to change the energy values for
> >> an atom with a particular L.When i try this then the error shift to
> >> other atom.So is this a problem due to my structure file.How can i
> >> resolve this error?
> >>
> >> with regards
> >>
> >> Narayanan Namboodiri P
> >>
> >>
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >>
> >>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDIeBuBagw$
> >> SEARCH the MAILING-LIST at:
> >>
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!AdwftDRlVLK660RJQcxFtCd6-4yn16JFbMvgspZR_dHCCDwqH7r_H4gkklyQhDK7A2E9oQ$
> >>
>
>
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>
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Re: [Wien] Error while doing AFM calculation

[413119008]

sir,
I have searched in the mailiing list and tried the solution given  
in that.Still error occured.I got eroor only after some 21 cycle and  
for atom 10 L=2.While giving run using normal cell i was not able to  
even start the scf cycle.







Quoting Laurence Marks :


Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st iteration or later. What L state?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:



Respected sir,



Sir,



   I have a R-3m compound.While making super cell its
symmetry is lowered to P1.So while initialising the X symmetry it
shows some warning that the sgroup is hexagonal and you have to change
it to the appropriate s group.If i neglect this and run SCF cycle
whether it shows any error.I request you  kindly to look into this. I
have also attached the struct file with this.I extended the super cell
in x direction(2:1:1).When i run AFM calculation i am getting
ghostband error.


l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
in uplapw2.error
When i checked the Scf files it shows to change the energy values for
an atom with a particular L.When i try this then the error shift to
other atom.So is this a problem due to my structure file.How can i
resolve this error?

with regards

Narayanan Namboodiri P


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Re: [Wien] Error while doing AFM calculation

[Gavin Abo]

In your "NaYbO2 (2).struct" file, I see:

ATOM  -2: X=0.3000 Y=0.3000 Z=0.3000

ATOM -15: X=0.7000 Y=0.7000 Z=0.7000

Are those supposed to be 1/3 and 2/3, respectively? If so, maybe it 
could lead to ghostbands like that seen the post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08071.html


http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016439.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18997.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00030.html


On 9/12/2021 11:22 PM, 413119...@nitt.edu wrote:


Respected sir,


  I have a R-3m compound.While making super cell its 
symmetry is lowered to P1.So while initialising the X symmetry it 
shows some warning that the sgroup is hexagonal and you have to change 
it to the appropriate s group.If i neglect this and run SCF cycle 
whether it shows any error.I request you  kindly to look into this. I 
have also attached the struct file with this.I extended the super cell 
in x direction(2:1:1).When i run AFM calculation i am getting 
ghostband error.



l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message 
in uplapw2.error
When i checked the Scf files it shows to change the energy values for 
an atom with a particular L.When i try this then the error shift to 
other atom.So is this a problem due to my structure file.How can i 
resolve this error?


with regards

Narayanan Namboodiri P

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Re: [Wien] Error while doing AFM calculation

[Peter Blaha]

I cannot reproduce this.

Starting with a case.inst which is nonmagnetic for all atoms except for 
the AFM Yb, it converges (of course very slowly with the 4f electrons in 
standard PBE), but in WIEN2k_21 it is stable.


In any case, is this the experimentally observed AFM structure ???

Am 9/13/21 um 7:22 AM schrieb 413119...@nitt.edu:


Respected sir,


   I have a R-3m compound.While making super cell its 
symmetry is lowered to P1.So while initialising the X symmetry it shows 
some warning that the sgroup is hexagonal and you have to change it to 
the appropriate s group.If i neglect this and run SCF cycle whether it 
shows any error.I request you  kindly to look into this. I have also 
attached the struct file with this.I extended the super cell in x 
direction(2:1:1).When i run AFM calculation i am getting ghostband error.



l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message 
in uplapw2.error
When i checked the Scf files it shows to change the energy values for an 
atom with a particular L.When i try this then the error shift to other 
atom.So is this a problem due to my structure file.How can i resolve 
this error?


with regards

Narayanan Namboodiri P



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Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

Comments/questions
1) Have you searched the list for how to handle ghost bands?
2) What are you doing about the Yb 4f?
3) Why are you making a supercell in the first place?
4) Did you calculate the R-3m cell and work out how to handle the 4f there
first?
5) When does the error occur -- 1st iteration or later. What L state?

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Mon, Sep 13, 2021, 00:23 <413119...@nitt.edu> wrote:

>
> Respected sir,
>
>
>I have a R-3m compound.While making super cell its
> symmetry is lowered to P1.So while initialising the X symmetry it
> shows some warning that the sgroup is hexagonal and you have to change
> it to the appropriate s group.If i neglect this and run SCF cycle
> whether it shows any error.I request you  kindly to look into this. I
> have also attached the struct file with this.I extended the super cell
> in x direction(2:1:1).When i run AFM calculation i am getting
> ghostband error.
>
>
> l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message
> in uplapw2.error
> When i checked the Scf files it shows to change the energy values for
> an atom with a particular L.When i try this then the error shift to
> other atom.So is this a problem due to my structure file.How can i
> resolve this error?
>
> with regards
>
> Narayanan Namboodiri P
>
>
> ___
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[Wien] Error while doing AFM calculation

[413119008]

Respected sir,


  I have a R-3m compound.While making super cell its  
symmetry is lowered to P1.So while initialising the X symmetry it  
shows some warning that the sgroup is hexagonal and you have to change  
it to the appropriate s group.If i neglect this and run SCF cycle  
whether it shows any error.I request you  kindly to look into this. I  
have also attached the struct file with this.I extended the super cell  
in x direction(2:1:1).When i run AFM calculation i am getting  
ghostband error.



l2main' - QTL-B.GT.15., Ghostbands, check scf files.This error message  
in uplapw2.error
When i checked the Scf files it shows to change the energy values for  
an atom with a particular L.When i try this then the error shift to  
other atom.So is this a problem due to my structure file.How can i  
resolve this error?


with regards

Narayanan Namboodiri P


NaYbO2 
P   LATTICE,NONEQUIV.ATOMS: 24 1_P1
MODE OF CALC=RELA unit=ang 
 12.692502  6.346251 30.954331 90.00 90.00120.00   
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Na NPT=  781  R0=0.0001 RMT=2.2700   Z: 11.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.3000 Y=0.3000 Z=0.3000
  MULT= 1  ISPLIT= 8
Na NPT=  781  R0=0.0001 RMT=2.2700   Z: 11.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.16667000 Y=0.7000 Z=0.7000
  MULT= 1  ISPLIT= 8
Na NPT=  781  R0=0.0001 RMT=2.2700   Z: 11.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0. Y=0. Z=0.5000
  MULT= 1  ISPLIT= 8
Yb1NPT=  781  R0=0.1000 RMT=2.2700   Z: 70.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.3000 Y=0.3000 Z=0.8000
  MULT= 1  ISPLIT= 8
Yb1NPT=  781  R0=0.1000 RMT=2.2700   Z: 70.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -6: X=0.16667000 Y=0.7000 Z=0.16667000
  MULT= 1  ISPLIT= 8
Yb1NPT=  781  R0=0.1000 RMT=2.2700   Z: 70.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -7: X=0. Y=0. Z=0.2377
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -8: X=0. Y=0. Z=0.7623
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -9: X=0.3000 Y=0.3000 Z=0.57103000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -10: X=0.3000 Y=0.3000 Z=0.09563000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -11: X=0.16667000 Y=0.7000 Z=0.90437000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM -12: X=0.16667000 Y=0.7000 Z=0.42897000
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.8500   Z:  8.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000

Re: [Wien] Error in x tetra

[Peeyush Kumar Kamlesh]

Thank you so much sir. It is working now.

On Tue, Sep 7, 2021 at 3:48 PM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:

> Dear Sir,
> Greetings of the day!
> I am running a case of 13 different atomic positions and calculating DoS.
> I run
> *total 1 tot,s,p,d,f 2 tot,s,p,d,f 3 tot,s,p,d,f 4 tot,s,p,d,f 5
> tot,s,p,d,f 6 tot,s,p,d,f 7 tot,s,p,d,f 8 tot,s,p,d,f 9 tot,s,p,d,f 10
> tot,s,p,d,f 11 tot,s,p,d,f 12 tot,s,p,d,f 13 tot,s,p,d,f*
> command to configure case.int file. After that when I run x tetra, then
> is shows
>
> *mg too small, TETRA does not support more the 51 cases
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w*
>
> I am unable to understand why is it showing this error?
>
> Kindly tell me the solution.
>
> Thanks and Regards
>
> Peeyush Kumar Kamlesh
>
>
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Re: [Wien] Error in x tetra

[Tran, Fabien]

Your list of partial DOSs is too large (>51). You probably don't need to plot 
s,p,d,f for all atoms.?



From: Wien  on behalf of Peeyush Kumar 
Kamlesh 
Sent: Tuesday, September 7, 2021 12:18 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Error in x tetra

Dear Sir,
Greetings of the day!
I am running a case of 13 different atomic positions and calculating DoS. I run
total 1 tot,s,p,d,f 2 tot,s,p,d,f 3 tot,s,p,d,f 4 tot,s,p,d,f 5 tot,s,p,d,f 6 
tot,s,p,d,f 7 tot,s,p,d,f 8 tot,s,p,d,f 9 tot,s,p,d,f 10 tot,s,p,d,f 11 
tot,s,p,d,f 12 tot,s,p,d,f 13 tot,s,p,d,f
command to configure case.int<http://case.int> file. After that when I run x 
tetra, then is shows

mg too small, TETRA does not support more the 51 cases
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w


I am unable to understand why is it showing this error?

Kindly tell me the solution.


Thanks and Regards

Peeyush Kumar Kamlesh
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[Wien] Error in x tetra

[Peeyush Kumar Kamlesh]

Dear Sir,
Greetings of the day!
I am running a case of 13 different atomic positions and calculating DoS. I
run
*total 1 tot,s,p,d,f 2 tot,s,p,d,f 3 tot,s,p,d,f 4 tot,s,p,d,f 5
tot,s,p,d,f 6 tot,s,p,d,f 7 tot,s,p,d,f 8 tot,s,p,d,f 9 tot,s,p,d,f 10
tot,s,p,d,f 11 tot,s,p,d,f 12 tot,s,p,d,f 13 tot,s,p,d,f*
command to configure case.int file. After that when I run x tetra, then is
shows

*mg too small, TETRA does not support more the 51 cases
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w*

I am unable to understand why is it showing this error?

Kindly tell me the solution.

Thanks and Regards

Peeyush Kumar Kamlesh
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Re: [Wien] Error In lapw2 while doing AFM calculation

[Lyudmila Dobysheva]

29.08.2021 19:51, 413119...@nitt.edu wrote:
> I am workimg on a system and while running afm calculation i got an 
error in lapw2 .

> STOP L2main - QTL-B Error.
> This is the error shown in STDOUT file
>
> 'LAPW2' - can't open unit: 18
>   'LAPW2' -filename: NaYbO1.vsp
>   'LAPW2' -  status: old  form: formatted

For me looks strange that lapw2 in afm calculation says about NaYbO1.vsp 
file, it is to work with vspup and vspdn files. It looks like the 
command "x lapw2" was put instead of "x lapw2 -up" (?)

QTL-B is another error and I cannot see if the errors are linked.

> This error meaasge is shown in lapw.error
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
> This error message in uplapw2.error.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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Russia
---
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Re: [Wien] Error In lapw2 while doing AFM calculation

[Gavin Abo]

The .vsp from a non-spin polarized calculation (run_lapw) doesn't seem 
right.  It probably should be reading .vspup (or .vspdn) based on 
uplapw2.error for a spin polarized calculation.


As described at [1], mixing those can cause issues.  You might try 
moving all files from the NaYbO1 directory except for NaYbO1.struct, 
initialize (init_lapw), and then run the calculation again (runsp_lapw).


If you are still getting the Ghostband error, you would have to look 
into why whether that be due to an issue with the setup struct file or 
something else [2-4].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18853.html
[2] WIEN2k 21.1 userguide page 254 section "12.1 Ghost bands": 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

[3] http://www.wien2k.at/reg_user/faq/qtlb.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html


On 8/29/2021 9:51 AM, 413119...@nitt.edu wrote:


Respected Sir,


  I am using Wien2k19.2 in my workstation .I am 
workimg on a system and while running afm calculation i got an error 
in lapw2 .




STOP L2main - QTL-B Error.
This is the error shown in STDOUT file

'LAPW2' - can't open unit: 18
 'LAPW2' -    filename: NaYbO1.vsp
 'LAPW2' -  status: old  form: formatted
This error meaasge is shown in lapw.error

'l2main' - QTL-B.GT.15., Ghostbands, check scf files
This error message in uplapw2.error.

Can help me to Solve This?
with Regards

Narayanan Namboodiri p
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[Wien] Error In lapw2 while doing AFM calculation

[413119008]

Respected Sir,


  I am using Wien2k19.2 in my workstation .I am  
workimg on a system and while running afm calculation i got an error  
in lapw2 .




STOP L2main - QTL-B Error.
This is the error shown in STDOUT file

'LAPW2' - can't open unit: 18
 'LAPW2' -filename: NaYbO1.vsp
 'LAPW2' -  status: old  form: formatted
This error meaasge is shown in lapw.error

'l2main' - QTL-B.GT.15., Ghostbands, check scf files
This error message in uplapw2.error.

Can help me to Solve This?
with Regards

Narayanan Namboodiri p



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Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

[Gavin Abo]

Will you help me now how to locate the "libmpi_usempif08.so.40"


The libmpi_usempif08.so.40 seems to be a Open MPI file based on the 
webpage at:


https://superuser.com/questions/1500931/error-in-linking-libmpi-so

It looks like Shared Memory Open MPI might have got linked in when you 
compiled which is mentioned at:


http://www.serc.iisc.ac.in/message-passing-toolkit-cray/

That seems problematic since you have 
"current:BLACS_LIBNAME:libmkl_blacs_intelmpi_lp64" for linking Intel MPI 
instead of Open MPI in your compile options that you showed at:


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21245.html


As was hinted at in

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21247.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21237.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21065.html

you should not mix different MPI such Intel MPI and Open MPI together.

At http://www.serc.iisc.ac.in/software/programming-environment-cray/ it has:

/Report Problems to://
//If you encounter any problem in using this software please report to 
SERC helpdesk at the email addresshelpdesk.s...@auto.iisc.ac.in or 
contact System Administrators in #103, SERC./


So you will probably have to communicate with your SERC HELPDESK or 
System Administrators about the problem since at [1] as I see 
"compilers_and_libraries_2019.5.281" in your compiler options where 
version 19 [3] seems to mismatch with the version 17 of 17.0.4.196 shown at:


[2] http://www.serc.iisc.ac.in/intel-mkl/

That might indicate that the documentation on the above website is out 
of date and that you have have to contact the SERC HELPDESK to get it 
updated with the new information.


[3] 
https://software.intel.com/content/www/us/en/develop/articles/intel-compiler-and-composer-update-version-numbers-to-compiler-version-number-mapping.html


I would like to know, Is there any relation to the mentioned error and 
OMP_SWITCH.


I do not see any relation as Open MPI and Openmp are different.

Open MPI is used for mpi:

https://www.open-mpi.org/

Openmp (OMP_SWITCH:-qopenmp) is used for multithreading:

https://software.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/compiler-reference/compiler-options/compiler-option-details/offload-compilation-options-openmp-options-and-parallel-processing-options/qopenmp-qopenmp.html

Do you suggest that I must install wien2k by loading the cray-mpich 
module instead of the intel module.?


I have no experience with the cray compilers/libraries with WIEN2k, so I 
have no advice to give on that.  If I were using that hpc, I would 
probably try using for WIEN2k the Intel MPI by using load PrgEnv-intel 
and unload cray-libsci as mentioned at [2] as well as module load intel 
mentioned at:


http://www.serc.iisc.ac.in/compiler-environment-cray/

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Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

[venky ch]

Dear Prof. Blaha,

Thanks for your clarification. Will you help me now how to locate the
"libmpi_usempif08.so.40"

I would like to know, Is there any relation to the mentioned error and
OMP_SWITCH.

Do you suggest that I must install wien2k by loading the cray-mpich module
instead of the intel module.?

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India


On Fri, Aug 6, 2021 at 12:18 PM Peter Blaha 
wrote:

> In any queuing system there is a way that your job gets to know which
> nodes you have.
> Then use a script to write the .machines file on the fly. Examples at:
>
> http://www.wien2k.at/reg_user/faq/
>
> Am 8/6/21 um 8:12 AM schrieb venky ch:
> > Dear Prof. Blaha,
> >
> > Thank you for your reply.
> >
> > Yes, I have also loaded the module intel in the job script.
> >
> > Further, I would like to know that If there is no way to get the
> > nodelist from a HPC, then how one could write the .machines files to run
> > the mpi parallelization. Is there any way to have a universal .machines
> > file so that it runs in different types of clusters (a script that it
> > automatically generates the content within the .machines file depending
> > on the cluster environment)
> >
> > thanks
> >
> > Venkatesh
> > Postdoctoral Fellow,
> > Department of Instrumentation and Applied Physics
> > IISc Bangalore, India
> >
> >
> > On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha
> > mailto:pbl...@theochem.tuwien.ac.at>>
> wrote:
> >
> > You mentioned that you loaded the module intel when compiling wien2k.
> >
> > Did you also load this module when running the code ?
> >
> > PS: Please read the UG about k-point and mpi parallelization.
> >
> > Am 06.08.2021 um 06:50 schrieb venky ch:
> >  > Dear Prof. Marks,
> >  >
> >  > Thanks for your reply. Before installing the Wien2k, I have
> > loaded the
> >  > module intel which drives me to the mpi path as defined in the
> >  > WIEN2k_OPTIONS.  Further, these
> > switches "current:OMP_SWITCH:-qopenmp &
> >  > current:OMP_SWITCHP:-qopenmp" are automatically selected.
> >  >
> >  > I would like to know, Is there any relation to the mentioned
> > error and
> >  > OMP_SWITCH.
> >  >
> >  > Do you suggest that I must install wien2k by loading the mpich
> > module
> >  > instead of the intel module.?
> >  >
> >  > thanks
> >  >
> >  > Venkatesh
> >  > Postdoctoral Fellow,
> >  > Department of Instrumentation and Applied Physics
> >  > IISc Bangalore, India
> >  >
> >  > ___
> >  > Wien mailing list
> >  > Wien@zeus.theochem.tuwien.ac.at
> > 
> >  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> >  > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >  >
> >
> > --
> >
>  --
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> > Email: bl...@theochem.tuwien.ac.at
> > WIEN2k: http://www.wien2k.at
> > 
> > WWW: http://www.imc.tuwien.ac.at 
> >
>  -
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  Wien@zeus.theochem.tuwien.ac.at>
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
> > SEARCH the MAILING-LIST at:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> > <
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
> WWW: http://www.imc.tuwien.ac  WIEN2k: http://www.wien2k.at
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Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

[Peter Blaha]

In any queuing system there is a way that your job gets to know which 
nodes you have.

Then use a script to write the .machines file on the fly. Examples at:

http://www.wien2k.at/reg_user/faq/

Am 8/6/21 um 8:12 AM schrieb venky ch:

Dear Prof. Blaha,

Thank you for your reply.

Yes, I have also loaded the module intel in the job script.

Further, I would like to know that If there is no way to get the 
nodelist from a HPC, then how one could write the .machines files to run 
the mpi parallelization. Is there any way to have a universal .machines 
file so that it runs in different types of clusters (a script that it 
automatically generates the content within the .machines file depending 
on the cluster environment)


thanks

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India


On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:


You mentioned that you loaded the module intel when compiling wien2k.

Did you also load this module when running the code ?

PS: Please read the UG about k-point and mpi parallelization.

Am 06.08.2021 um 06:50 schrieb venky ch:
 > Dear Prof. Marks,
 >
 > Thanks for your reply. Before installing the Wien2k, I have
loaded the
 > module intel which drives me to the mpi path as defined in the
 > WIEN2k_OPTIONS.  Further, these
switches "current:OMP_SWITCH:-qopenmp &
 > current:OMP_SWITCHP:-qopenmp" are automatically selected.
 >
 > I would like to know, Is there any relation to the mentioned
error and
 > OMP_SWITCH.
 >
 > Do you suggest that I must install wien2k by loading the mpich
module
 > instead of the intel module.?
 >
 > thanks
 >
 > Venkatesh
 > Postdoctoral Fellow,
 > Department of Instrumentation and Applied Physics
 > IISc Bangalore, India
 >
 > ___
 > Wien mailing list
 > Wien@zeus.theochem.tuwien.ac.at

 > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 > SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

 >

-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
    WIEN2k: http://www.wien2k.at

WWW: http://www.imc.tuwien.ac.at 
-
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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300  Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac  WIEN2k: http://www.wien2k.at
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Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

[venky ch]

Dear Prof. Blaha,

Thank you for your reply.

Yes, I have also loaded the module intel in the job script.

Further, I would like to know that If there is no way to get the nodelist
from a HPC, then how one could write the .machines files to run the mpi
parallelization. Is there any way to have a universal .machines file so
that it runs in different types of clusters (a script that it
automatically generates the content within the .machines file depending on
the cluster environment)

thanks

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India


On Fri, Aug 6, 2021 at 11:02 AM Peter Blaha 
wrote:

> You mentioned that you loaded the module intel when compiling wien2k.
>
> Did you also load this module when running the code ?
>
> PS: Please read the UG about k-point and mpi parallelization.
>
> Am 06.08.2021 um 06:50 schrieb venky ch:
> > Dear Prof. Marks,
> >
> > Thanks for your reply. Before installing the Wien2k, I have loaded the
> > module intel which drives me to the mpi path as defined in the
> > WIEN2k_OPTIONS.  Further, these switches "current:OMP_SWITCH:-qopenmp &
> > current:OMP_SWITCHP:-qopenmp" are automatically selected.
> >
> > I would like to know, Is there any relation to the mentioned error and
> > OMP_SWITCH.
> >
> > Do you suggest that I must install wien2k by loading the mpich module
> > instead of the intel module.?
> >
> > thanks
> >
> > Venkatesh
> > Postdoctoral Fellow,
> > Department of Instrumentation and Applied Physics
> > IISc Bangalore, India
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
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Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

[Peter Blaha]

You mentioned that you loaded the module intel when compiling wien2k.

Did you also load this module when running the code ?

PS: Please read the UG about k-point and mpi parallelization.

Am 06.08.2021 um 06:50 schrieb venky ch:

Dear Prof. Marks,

Thanks for your reply. Before installing the Wien2k, I have loaded the 
module intel which drives me to the mpi path as defined in the 
WIEN2k_OPTIONS.  Further, these switches "current:OMP_SWITCH:-qopenmp & 
current:OMP_SWITCHP:-qopenmp" are automatically selected.


I would like to know, Is there any relation to the mentioned error and 
OMP_SWITCH.


Do you suggest that I must install wien2k by loading the mpich module 
instead of the intel module.?


thanks

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India

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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

[venky ch]

Dear Prof. Marks,

Thanks for your reply. Before installing the Wien2k, I have loaded the
module intel which drives me to the mpi path as defined in the
WIEN2k_OPTIONS.  Further, these switches "current:OMP_SWITCH:-qopenmp &
current:OMP_SWITCHP:-qopenmp" are automatically selected.

I would like to know, Is there any relation to the mentioned error and
OMP_SWITCH.

Do you suggest that I must install wien2k by loading the mpich module
instead of the intel module.?

thanks

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India
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Re: [Wien] error while loading shared libraries libmpi_usempif08.so.40

[Laurence Marks]

Use of openmpi versus Intel mpi, Cray, mvapich etc is not a Wien2k
question. You need to ensure that you have a working mpi which you can
compile against. Did you read
http://www.serc.iisc.ac.in/message-passing-toolkit-cray/ and load the
relevant modules?

On Thu, Aug 5, 2021 at 2:46 PM venky ch  wrote:

> Dear Wien2k users,
>
> I have successfully installed the Wien2k_21 version at the HPC cluster
> (CrayXC40) of my institute (
> http://www.serc.iisc.ac.in/supercomputer/for-traditional-hpc-simulations-sahasrat/
> ),.
> While running the parallel calculations there, I noticed a "lapw0_mpi:
> error" as given below. But when I submit the same job by removing the "-p"
> switch, it has been completed without errors.
> The error has been given below,
>
> 
> /home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi: error while loading shared
> libraries: libmpi_usempif08.so.40: cannot open shared object file: No such
> file or directory
> [1]Exit 127  mpirun -np 48
> /home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi lapw0.def >> .time00
> cat: No match.
> grep: *scf1*: No such file or directory
> grep: lapw2*.error: No such file or directory
>
> =
>
> I did not find such a library in my MPI_ROOT/lib path and nowhere I found
> it within the cluster. I have searched on the internet for that library and
> found that it may be installed externally (
> https://pkgs.org/download/libmpi_usempif08.so.40(openmpi-i386)
> ).
> Kindly suggest to me what I should do, whether I miss something while
> linking available library paths or should  I go with a new installation of
> that library..?
>
> Your suggestions are really helpful to me.
>
> the WIEN2k_OPTIONS are given below
>
> ==
> current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> -traceback -assume buffered_io -I$(MKLROOT)/include
> -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include
> current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> -traceback -assume buffered_io -I$(MKLROOT)/include
> -I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include
> current:OMP_SWITCH:-qopenmp
> current:OMP_SWITCHP:-qopenmp
> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm
> -ldl -liomp5
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
> current:RP_LIBS:$(R_LIBS)
> current:FFTWROOT:/opt/cray/pe/fftw/3.3.8.3/x86_64/
> 
> current:FFTW_VERSION:FFTW3
> current:FFTW_LIB:lib
> current:FFTW_LIBNAME:fftw3
> current:LIBXCROOT:/home/proj/21/isuch/soft/cray/libxc/
> current:LIBXC_FORTRAN:xcf03
> current:LIBXC_LIBNAME:xc
> current:LIBXC_LIBDNAME:lib
> current:SCALAPACKROOT:$(MKLROOT)/lib/
> current:SCALAPACK_LIBNAME:libmkl_scalapack_lp64
> current:BLACSROOT:$(MKLROOT)/lib/
> current:BLACS_LIBNAME:libmkl_blacs_intelmpi_lp64
> current:ELPAROOT:
> current:ELPA_VERSION:
> current:ELPA_LIB:
> current:ELPA_LIBNAME:
> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
> current:CORES_PER_NODE:24
> current:MKL_TARGET_ARCH:intel64
> ===
>
> thanks
>
> Venkatesh
> Postdoctoral Fellow,
> Department of Instrumentation and Applied Physics
> IISc Bangalore, India
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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[Wien] error while loading shared libraries libmpi_usempif08.so.40

[venky ch]

Dear Wien2k users,

I have successfully installed the Wien2k_21 version at the HPC cluster
(CrayXC40) of my institute (
http://www.serc.iisc.ac.in/supercomputer/for-traditional-hpc-simulations-sahasrat/),.
While running the parallel calculations there, I noticed a "lapw0_mpi:
error" as given below. But when I submit the same job by removing the "-p"
switch, it has been completed without errors.
The error has been given below,


/home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi: error while loading shared
libraries: libmpi_usempif08.so.40: cannot open shared object file: No such
file or directory
[1]Exit 127  mpirun -np 48
/home/proj/21/isuch/soft/cray/wien2k/lapw0_mpi lapw0.def >> .time00
cat: No match.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

=

I did not find such a library in my MPI_ROOT/lib path and nowhere I found
it within the cluster. I have searched on the internet for that library and
found that it may be installed externally (
https://pkgs.org/download/libmpi_usempif08.so.40(openmpi-i386)). Kindly
suggest to me what I should do, whether I miss something while linking
available library paths or should  I go with a new installation of that
library..?

Your suggestions are really helpful to me.

the WIEN2k_OPTIONS are given below

==
current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
-I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
-I/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/include
current:OMP_SWITCH:-qopenmp
current:OMP_SWITCHP:-qopenmp
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm
-ldl -liomp5
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
current:RP_LIBS:$(R_LIBS)
current:FFTWROOT:/opt/cray/pe/fftw/3.3.8.3/x86_64/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:/home/proj/21/isuch/soft/cray/libxc/
current:LIBXC_FORTRAN:xcf03
current:LIBXC_LIBNAME:xc
current:LIBXC_LIBDNAME:lib
current:SCALAPACKROOT:$(MKLROOT)/lib/
current:SCALAPACK_LIBNAME:libmkl_scalapack_lp64
current:BLACSROOT:$(MKLROOT)/lib/
current:BLACS_LIBNAME:libmkl_blacs_intelmpi_lp64
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:24
current:MKL_TARGET_ARCH:intel64
===

thanks

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India
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Re: [Wien] Error in "init_mbj_lapw"

[Laurence Marks]

Nobody can do more than guess without more information -- please see the
guide to posting. Some things:
a) What Wien2k version?
b) What RMT, RKMAX ?
c) Did you first converge with a standard functional then save?
d) What does "Check-mixing" yield?

‪On Wed, Jul 28, 2021 at 11:59 PM ‫عبدالرزاق خيرالدين‬‎ 
wrote:‬

> Hi,
> When run scf within TB-mBJ, I often encounter the following problem in
> almost cycle 25 :
> in cycle 27ETEST: .33503957   CTEST: .3759918
> hup: Command not found.
>  LAPW0 END
>  LAPW0 END
> SELECT - Error
> SELECT - Error
> SELECT - Error
> SELECT - Error
>
> >   stop error
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Thu 29 Jul 2021 01:34:47 AM CET
> **  check ERROR FILES!
>  'SELECT' - no energy limits found for atom   3  L= 1
>
>  'SELECT' - E-bottom -200.0   E-top -200.0
>
>  'SELECT' - no energy limits found for atom   3  L= 1
>
>  'SELECT' - E-bottom -200.0   E-top -200.0
>
>  'SELECT' - no energy limits found for atom   3  L= 1
>
>  'SELECT' - E-bottom -200.0   E-top -200.0
>
>  'SELECT' - no energy limits found for atom   3  L= 1
>
>  'SELECT' - E-bottom -200.0   E-top -200.0
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
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[Wien] Error in "init_mbj_lapw"

[عبدالرزاق خيرالدين]

Hi,
When run scf within TB-mBJ, I often encounter the following problem in
almost cycle 25 :
in cycle 27ETEST: .33503957   CTEST: .3759918
hup: Command not found.
 LAPW0 END
 LAPW0 END
SELECT - Error
SELECT - Error
SELECT - Error
SELECT - Error

>   stop error
**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Thu 29 Jul 2021 01:34:47 AM CET
**  check ERROR FILES!
 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.0   E-top -200.0

 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.0   E-top -200.0

 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.0   E-top -200.0

 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.0   E-top -200.0
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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

There are two ways to answer your question:
a) Someone could work out what the answer is and tell you. However, why
should they?
b) Someone can point you towards some literature so you can work it out for
yourself. This way you will not just learn how to make one for NaYbO2, you
can do it in other cases in the future.

I think b) is the right approach. Some places to start:
1) Similar questions that were asked before on the Wien2k list (please
search it)
2) https://en.wikipedia.org/wiki/Magnetic_structure
3) https://en.wikipedia.org/wiki/Antiferromagnetism
4) https://www.sciencedirect.com/topics/chemistry/antiferromagnetic-ordering

I do not know if those are the best pages. For certain, once you have read
them you should have a much better understanding. If at that stage you
still do not know how to construct the appropriate supercell (hint), do
some more reading.

On Sat, May 22, 2021 at 2:56 AM <413119...@nitt.edu> wrote:

> sir
>
>  Thanks for your prevuious replies.I have attached the struct file
> used for non magnetic calculation with this mail.I hope i have done it
> correctly.But while doing AFM calculation how can i alter this.We are
> supposed to give two Atoms for oposite spins right?
>
>
>
> Quoting Peter Blaha :
>
> > No, your struct file is certainly not correct.
> >
> > From the header I can see you want to do   NaYbO2
> >
> > So look into your struct file:
> >
> > I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???
> >
> > Of course, also your RMTs are completely unphysical and the atoms
> > are much too close.
> >
> > If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure
> > might be ok ?   However, with one Y atom/cell, you cannot make a AFM
> > structure, only a FM one. You need to know how the AFM structure is
> > and then make a corresponding supercell.
> >
> >
> > Am 5/18/21 um 5:32 PM schrieb 413119...@nitt.edu:
> >> sir ,
> >>
> >>
> >>I have attached the struct file with this mail.I have given
> >> in rhombohedral coordinates but i was not sure about the Yb2
> >> positions
> >>
> >>
> >> Quoting "Abo; Gavin Sky" :
> >>
> >>> Search the mailing list archive [1] for the SELECT error with
> >>> E-top of -200 as maybe one of the past posts such as [2] can help
> >>> with resolving that.
> >>>
> >>> In your email below, I can see you are using a R lattice but I'm
> >>> not seeing the case.struct file there that you would need for
> >>> confirming if the lattice parameters and atomic positions settings
> >>> are in the correct setting.  A common issue is that users
> >>> erroneously put the lattice parameters and atomic positions for a
> >>> R spacegroup lattice both in the hexagonal setting into
> >>> StructGen.  However, at [3], you can see that the lattice
> >>> parameters in StrucGen need to be in the hexagonal setting while
> >>> the atomic positions need to be in the rhombohedral setting.
> >>>
> >>> <
> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzlgHk1kgw$
> > [1]
> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzkebeNXsQ$
> [2]
> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzlgHk1kgw$
> [3]
> https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H10syWLDNo_d2Wzw546PU9sDaeqm5QHa0L57zW0Sr1LVqNxo0yswNch7Y5QtAzmsDv6oaw$
> On 5/18/2021 4:43 AM, 413119...@nitt.edu
> >>> wrote:
> >>> sir,
> >>>
> >>>I am using wien2k 19.2.Using w2web i have given the input
> >>> for struct generation and initialisation was done by manually with
> >>> magnetic Yb Atoms.As i go for SCF run i am getting error in
> >>> uplapw1 and the error message in uplapw1.error file is as shown
> >>> below
> >>>
> >>>
> >>>  'SELECT' - no energy limits found for atom   2  L= 0
> >>>  'SELECT' - E-bottom   -3.32159   E-top -200.0
> >>>
> >>>
> >>>
> >>> Quoting Peter Blaha :
> >>>
> >>> Nobody can help you with only this information. There must be
> >>> other error messages, ...
> >>>
> >>> Describe in detail how you run the calculations, WIEN2k-version, ...
> >>>
> >>>
> >>> Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
> >>> sir ,
> >>>
> >>>when i run AFM calculation in WIEN2k_19.2 using my
> >>> system i get an incomplete file for file.output1up and also this
> >>> results an error in scf calculation.Below is the incomplete file
> >>> and i request can any body help m to understand why its happening.
> >>>
> >>>
> >>>
> >>>
> >>>
> >>>  max number of local orbitals/atom   3
> >>> NaYbO2
> >>> 0 R  TYPE LATTICE ASSUMED
> >>>  

Re: [Wien] Error while doing AFM calculation

[413119008]

sir

Thanks for your prevuious replies.I have attached the struct file  
used for non magnetic calculation with this mail.I hope i have done it  
correctly.But while doing AFM calculation how can i alter this.We are  
supposed to give two Atoms for oposite spins right?




Quoting Peter Blaha :


No, your struct file is certainly not correct.

From the header I can see you want to do   NaYbO2

So look into your struct file:

I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???

Of course, also your RMTs are completely unphysical and the atoms  
are much too close.


If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure  
might be ok ?   However, with one Y atom/cell, you cannot make a AFM  
structure, only a FM one. You need to know how the AFM structure is  
and then make a corresponding supercell.



Am 5/18/21 um 5:32 PM schrieb 413119...@nitt.edu:

sir ,


   I have attached the struct file with this mail.I have given  
in rhombohedral coordinates but i was not sure about the Yb2  
positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with  
E-top of -200 as maybe one of the past posts such as [2] can help  
with resolving that.


In your email below, I can see you are using a R lattice but I'm  
not seeing the case.struct file there that you would need for  
confirming if the lattice parameters and atomic positions settings  
are in the correct setting.  A common issue is that users  
erroneously put the lattice parameters and atomic positions for a  
R spacegroup lattice both in the hexagonal setting into  
StructGen.  However, at [3], you can see that the lattice  
parameters in StrucGen need to be in the hexagonal setting while  
the atomic positions need to be in the rhombohedral setting.


 [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html On 5/18/2021 4:43 AM, 413119...@nitt.edu  
wrote:

sir,

   I am using wien2k 19.2.Using w2web i have given the input  
for struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in  
uplapw1 and the error message in uplapw1.error file is as shown  
below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be  
other error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my  
system i get an incomplete file for file.output1up and also this  
results an error in scf calculation.Below is the incomplete file  
and i request can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887   
1  2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228   
0  1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00  
-0.140229E+00  0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00  
-0.225236E+00  0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01  
-0.420622E+00  0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01  
-0.370415E+00  0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01  
-0.338958E+00  0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01  
-0.315445E+00  0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01  
-0.296626E+00  0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01  
-0.280990E+00  0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01  
-0.267673E+00  0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01  
-0.256126E+00  0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01  
-0.245975E+00  0.109894E-04  0 0 0

Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

As Peter said, your structure is certainly wrong. There is a method already
in Wien2k to help avoid this type of problem for oxides. After running "x
nn" or "setrmt" you do "grep Bond *.outputnn". This will give you the bond
valence sums (see https://en.wikipedia.org/wiki/Bond_valence_method), which
should be close to the nominal valence, within 10-20%. When I look at your
structure the values for the Na & Yb are about right, but the O is really
wrong (6.77 when it should be 1.8-2.2).

If you want to go further you should read Pauling's rules (
https://en.wikipedia.org/wiki/Pauling%27s_rules). While these may be old,
they remain valid. In 99.9% of cases if an oxide (and many others) violate
Pauling's rules and the bond valences are odd they are high energy. This is
known for the bulk, and also works for surfaces
(DOI: 10.1016/j.surfrep.2018.08.001) and I expect other defects.

Once you have a reasonable structure the RMT for the Yb will be much
larger, the bond valences more reasonable and the problem in lapw1 will
probably go away.

On Wed, May 19, 2021 at 2:41 AM Peter Blaha 
wrote:

> No, your struct file is certainly not correct.
>
>  From the header I can see you want to do   NaYbO2
>
> So look into your struct file:
>
> I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???
>
> Of course, also your RMTs are completely unphysical and the atoms are
> much too close.
>
> If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure might
> be ok ?   However, with one Y atom/cell, you cannot make a AFM
> structure, only a FM one. You need to know how the AFM structure is and
> then make a corresponding supercell.
>
> --
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi
___
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SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error while doing AFM calculation

[Peter Blaha]

No, your struct file is certainly not correct.

From the header I can see you want to do   NaYbO2

So look into your struct file:

I see 4 atoms, but a stoichiometry of   Na Yb4 O2  ???

Of course, also your RMTs are completely unphysical and the atoms are 
much too close.


If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure might 
be ok ?   However, with one Y atom/cell, you cannot make a AFM 
structure, only a FM one. You need to know how the AFM structure is and 
then make a corresponding supercell.



Am 5/18/21 um 5:32 PM schrieb 413119...@nitt.edu:

sir ,


    I have attached the struct file with this mail.I have given in 
rhombohedral coordinates but i was not sure about the Yb2 positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with E-top of 
-200 as maybe one of the past posts such as [2] can help with 
resolving that.


In your email below, I can see you are using a R lattice but I'm not 
seeing the case.struct file there that you would need for confirming 
if the lattice parameters and atomic positions settings are in the 
correct setting.  A common issue is that users erroneously put the 
lattice parameters and atomic positions for a R spacegroup lattice 
both in the hexagonal setting into StructGen.  However, at [3], you 
can see that the lattice parameters in StrucGen need to be in the 
hexagonal setting while the atomic positions need to be in the 
rhombohedral setting.


 

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html 

[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html 

[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html 



On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,

   I am using wien2k 19.2.Using w2web i have given the input for 
struct generation and initialisation was done by manually with 
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1 
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other 
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system i 
get an incomplete file for file.output1up and also this results an 
error in scf calculation.Below is the incomplete file and i request 
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1  
2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  
1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00 
 0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00 
 0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00 
 0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00 
 0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00 
 0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00 
 0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00 
 0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00 
 0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00 
 0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00 
 0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00 
 0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2    NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00 
 0 1 0

    2    2   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00 
 0 0 0

Re: [Wien] Error while doing AFM calculation

[413119008]

sir ,


   I have attached the struct file with this mail.I have given in  
rhombohedral coordinates but i was not sure about the Yb2 positions



Quoting "Abo; Gavin Sky" :

Search the mailing list archive [1] for the SELECT error with E-top  
of -200 as maybe one of the past posts such as [2] can help with  
resolving that.


In your email below, I can see you are using a R lattice but I'm not  
seeing the case.struct file there that you would need for confirming  
if the lattice parameters and atomic positions settings are in the  
correct setting.  A common issue is that users erroneously put the  
lattice parameters and atomic positions for a R spacegroup lattice  
both in the hexagonal setting into StructGen.  However, at [3], you  
can see that the lattice parameters in StrucGen need to be in the  
hexagonal setting while the atomic positions need to be in the  
rhombohedral setting.



[1]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[2]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html
[3]  
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html


On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,

   I am using wien2k 19.2.Using w2web i have given the input for  
struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1  
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other  
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system  
i get an incomplete file for file.output1up and also this results an  
error in scf calculation.Below is the incomplete file and i request  
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM1   Na
:E0_0001: E( 0)=0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1  2   204
 LOCAL ORBITAL
:E1_0001: E( 1)=0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00  
 0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00  
 0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00  
 0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00  
 0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00  
 0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00  
 0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00  
 0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00  
 0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00  
 0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00  
 0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00  
 0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00  
 0 1 0

22   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00  
 0 0 0

22   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM2   Yb1
:E0_0002: E( 0)=0.3000
 APW+lo



NaYbO2 

Re: [Wien] Error while doing AFM calculation

[Abo; Gavin Sky]

Search the mailing list archive [1] for the SELECT error with E-top of -200 as 
maybe one of the past posts such as [2] can help with resolving that.

In your email below, I can see you are using a R lattice but I'm not seeing the 
case.struct file there that you would need for confirming if the lattice 
parameters and atomic positions settings are in the correct setting.  A common 
issue is that users erroneously put the lattice parameters and atomic positions 
for a R spacegroup lattice both in the hexagonal setting into StructGen.  
However, at [3], you can see that the lattice parameters in StrucGen need to be 
in the hexagonal setting while the atomic positions need to be in the 
rhombohedral setting.


[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html
[3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html

On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,

   I am using wien2k 19.2.Using w2web i have given the input for struct 
generation and initialisation was done by manually with magnetic Yb Atoms.As i 
go for SCF run i am getting error in uplapw1 and the error message in 
uplapw1.error file is as shown below


 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other error 
messages, ...

Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system i get an 
incomplete file for file.output1up and also this results an error in scf 
calculation.Below is the incomplete file and i request can any body help m to 
understand why its happening.





 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM1   Na
:E0_0001: E( 0)=0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1  2   204
 LOCAL ORBITAL
:E1_0001: E( 1)=0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00  
0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00  
0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00  
0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00  
0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00  
0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00  
0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00  
0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00  
0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00  
0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00  
0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00  
0.109894E-04  0 0 0

  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00  0 1 0
22   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00  0 0 0
22   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM2   Yb1
:E0_0002: E( 0)=0.3000
 APW+lo

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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

You have an issue with the linearization energy of the semi-core Yb state.
This may be due to a problem in your struct file (please provide it) or
your in1 file (please provide that).

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, May 18, 2021, 05:43 <413119...@nitt.edu> wrote:

> sir,
>
> I am using wien2k 19.2.Using w2web i have given the input for
> struct generation and initialisation was done by manually with
> magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1
> and the error message in uplapw1.error file is as shown below
>
>   'SELECT' - no energy limits found for atom   2  L= 0
>   'SELECT' - E-bottom   -3.32159   E-top -200.0
>
>
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Re: [Wien] Error while doing AFM calculation

[413119008]

sir,

   I am using wien2k 19.2.Using w2web i have given the input for  
struct generation and initialisation was done by manually with  
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1  
and the error message in uplapw1.error file is as shown below



 'SELECT' - no energy limits found for atom   2  L= 0
 'SELECT' - E-bottom   -3.32159   E-top -200.0



Quoting Peter Blaha :

Nobody can help you with only this information. There must be other  
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:

sir ,

   when i run AFM calculation in WIEN2k_19.2 using my  
system i get an incomplete file for file.output1up and also this  
results an error in scf calculation.Below is the incomplete file  
and i request can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887   
1  2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0  1   203
 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00  
-0.140229E+00  0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00  
-0.225236E+00  0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01  
-0.420622E+00  0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01  
-0.370415E+00  0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01  
-0.338958E+00  0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01  
-0.315445E+00  0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01  
-0.296626E+00  0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01  
-0.280990E+00  0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01  
-0.267673E+00  0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01  
-0.256126E+00  0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01  
-0.245975E+00  0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2    NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00  
-0.150170E+00      0 1 0

    2    2   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00  
-0.117936E+00      0 0 0

    2    2   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807    -2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034    -0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
    NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM    2   Yb1
:E0_0002: E( 0)=    0.3000
 APW+lo
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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] Error while doing AFM calculation

[Peter Blaha]

Nobody can help you with only this information. There must be other 
error messages, ...


Describe in detail how you run the calculations, WIEN2k-version, ...


Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:

sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system i 
get an incomplete file for file.output1up and also this results an 
error in scf calculation.Below is the incomplete file and i request 
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS    4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM    1   Na
:E0_0001: E( 0)=    0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)= -1.887  1 
 2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=    0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)= 0.228  0 
 1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DE DU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00  
0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00  
0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00  
0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00  
0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00  
0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00  
0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00  
0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00  
0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00  
0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00  
0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00  
0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2    NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00  
    0 1 0

    2    2   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00  
    0 0 0

    2    2   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807    -2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034    -0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
    NUMBER OF RADIAL INTEGRALS FOR ATOM   1  = 40

   NOT EQUIV ATOM    2   Yb1
:E0_0002: E( 0)=    0.3000
 APW+lo
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--
---
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Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] Error while doing AFM calculation

[Laurence Marks]

You probably have a problem with the linearization energies, which may be
due to an earlier problem in lapw0 or with the Yb atom. You should look at
the error files (cat *.error), the daytime (cat *day*) and also the log
output if it was run as a job. Sometimes just running the steps
individually works, e.g.
x lapw0
x lapw1 -up

Note: add -p after these if appropriate.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Tue, May 18, 2021, 04:13 <413119...@nitt.edu> wrote:

> sir ,
>
> when i run AFM calculation in WIEN2k_19.2 using my system
> i get an incomplete file for file.output1up and also this results an
> error in scf calculation.Below is the incomplete file and i request
> can any body help m to understand why its happening.
>
>
>
>
>
>   max number of local orbitals/atom   3
> NaYbO2
> 0 R  TYPE LATTICE ASSUMED
>RELA-CALCULATION
>
>R-MT TIMES K-MAX IS 7.00
>MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
>   NUMBER OF ATOMS IS4
> 0.09098  -0.15757   0.03231
> 0.09098   0.15757   0.03231
>-0.18195   0.0   0.03231
> 1.83200   1.83200  -3.66401
>-3.17313   3.17313   0.0
>10.31811  10.31811  10.31811
>
> NOT EQUIV ATOM1   Na
> :E0_0001: E( 0)=0.3000
>   APW+lo
> :E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)=   -1.887  1
>   2   204
>   LOCAL ORBITAL
> :E1_0001: E( 1)=0.7000
>   APW+lo
> :E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)=0.228  0
>   1   203
>   LOCAL ORBITAL
>
>POTENTIAL PARAMETERS
> L U(R)  U'(R) DU/DEDU'/DE
> NORM-U'
> 0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00
> 0.465645E-01  2 2 2
> 1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00
> 0.845291E-01  1 1 1
> 2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00
> 0.146369E-02  0 0 0
> 3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00
> 0.419369E-03  0 0 0
> 4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00
> 0.182746E-03  0 0 0
> 5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00
> 0.951834E-04  0 0 0
> 6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00
> 0.551203E-04  0 0 0
> 7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00
> 0.343317E-04  0 0 0
> 8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00
> 0.225735E-04  0 0 0
> 9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00
> 0.154835E-04  0 0 0
>10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00
> 0.109894E-04  0 0 0
>
>LOCAL ORBITAL POTENTIAL PARAMETERS
> L U(R)  U'(R) NORM U1U2NORM UE1U2
> 0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00
>  0 1 0
>  22   1.00  -2.928306  -2.928306
> 1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00
>  0 0 0
>  22   1.00  -0.824273  -0.824273
> LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
> LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
> LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
> LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
>   207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
>  NUMBER OF RADIAL INTEGRALS FOR ATOM   1  =   40
>
> NOT EQUIV ATOM2   Yb1
> :E0_0002: E( 0)=0.3000
>   APW+lo
> ___
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[Wien] Error while doing AFM calculation

[413119008]

sir ,

   when i run AFM calculation in WIEN2k_19.2 using my system  
i get an incomplete file for file.output1up and also this results an  
error in scf calculation.Below is the incomplete file and i request  
can any body help m to understand why its happening.






 max number of local orbitals/atom   3
NaYbO2
0 R  TYPE LATTICE ASSUMED
  RELA-CALCULATION

  R-MT TIMES K-MAX IS 7.00
  MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
 NUMBER OF ATOMS IS4
   0.09098  -0.15757   0.03231
   0.09098   0.15757   0.03231
  -0.18195   0.0   0.03231
   1.83200   1.83200  -3.66401
  -3.17313   3.17313   0.0
  10.31811  10.31811  10.31811

   NOT EQUIV ATOM1   Na
:E0_0001: E( 0)=0.3000
 APW+lo
:E0_0001: E( 0)=   -2.9283   E(BOTTOM)=   -3.970   E(TOP)=   -1.887  1  
 2   204

 LOCAL ORBITAL
:E1_0001: E( 1)=0.7000
 APW+lo
:E1_0001: E( 1)=   -0.8243   E(BOTTOM)=   -1.876   E(TOP)=0.228  0  
 1   203

 LOCAL ORBITAL

  POTENTIAL PARAMETERS
   L U(R)  U'(R) DU/DEDU'/DE  NORM-U'
   0  0.727587E+00  0.163321E+01  0.241180E+00 -0.140229E+00   
0.465645E-01  2 2 2
   1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00   
0.845291E-01  1 1 1
   2  0.139158E+01  0.129912E+01 -0.687990E-01 -0.420622E+00   
0.146369E-02  0 0 0
   3  0.168298E+01  0.305164E+01 -0.417722E-01 -0.370415E+00   
0.419369E-03  0 0 0
   4  0.190104E+01  0.493043E+01 -0.301137E-01 -0.338958E+00   
0.182746E-03  0 0 0
   5  0.208783E+01  0.697708E+01 -0.233238E-01 -0.315445E+00   
0.951834E-04  0 0 0
   6  0.225553E+01  0.919136E+01 -0.188467E-01 -0.296626E+00   
0.551203E-04  0 0 0
   7  0.240967E+01  0.115664E+02 -0.156764E-01 -0.280990E+00   
0.343317E-04  0 0 0
   8  0.255341E+01  0.140943E+02 -0.133218E-01 -0.267673E+00   
0.225735E-04  0 0 0
   9  0.268876E+01  0.167675E+02 -0.115108E-01 -0.256126E+00   
0.154835E-04  0 0 0
  10  0.281712E+01  0.195794E+02 -0.100799E-01 -0.245975E+00   
0.109894E-04  0 0 0


  LOCAL ORBITAL POTENTIAL PARAMETERS
   L U(R)  U'(R) NORM U1U2NORM UE1U2
   0 -0.389227E+00  0.700458E+00  0.715375E+00 -0.150170E+00   
0 1 0

22   1.00  -2.928306  -2.928306
   1  0.422313E+00 -0.662214E+00  0.913870E+00 -0.117936E+00   
0 0 0

22   1.00  -0.824273  -0.824273
LO COEFFICIENT: l,A,B,C   0  0.83807-2.52826 0.0
LO COEFFICIENT: l,A,B,C   0  0.37349 0.0 0.69816
LO COEFFICIENT: l,A,B,C   1  0.99034-0.47680 0.0
LO COEFFICIENT: l,A,B,C   1  0.69656 0.0 0.32261
 207  POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM   1  =   40

   NOT EQUIV ATOM2   Yb1
:E0_0002: E( 0)=0.3000
 APW+lo
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[Wien] Error in user's guide about the GLLB-SC potential

[Tran, Fabien]

Dear WIEN2k users,

For those who are interested in calculations with the GLLB-SC potential,
note that there is an error in the 2021 version of the user's guide:
it is the file case.inm_vresp (and not case.inm_tau) that has to be created:
cp $WIENROOT/SRC_templates/template.inm_vresp case.inm_vresp

FT
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Re: [Wien] error

[Laurence Marks]

There should be no issues compiling and running older versions with oneapi.

There are probably issues with the latest gfortran (10 or later).

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Sat, May 15, 2021, 09:12 Abo; Gavin Sky  wrote:

> If it is happening only with the -10 volume change, then the solution
> could be to just not use the -10 and use the smaller volume changes like
> -1, -2, -3, etc. That is if those calculations are completing successfully.
>
> I don't think it was reported to the mailing list but in one of my private
> communications I found that another WIEN2k user had the same gfortran mixer
> malloc(): memory corruption error.  It looked like they were using WIEN2k
> 14.1 when the error occurred.  The user resolved that error by using WIEN2k
> 14.2 and compiled it with ifort instead of gfortran.  The user had also
> used fftw3 [ http://www.fftw.org/
> 
> ] in the compile of WIEN2k.
>
> As seen on the updates webpage [ http://www.wien2k.at/reg_user/updates/
> 
> ], there is now a WIEN2k 21.1.  You may want to try it as it contains all
> the gfortran fixes to the code since version 14.1 as it might resolve your
> error.
>
> As an alternative to ifort, there is the Intel oneAPI:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html
> 
>
> https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html
> 
>
> As seen in the above link, WIEN2k 21.1 reported to successful compile and
> run using the oneAPI compiler(s) but it is unknown if the older versions of
> WIEN2k work okay or not using the oneAPI.
>
> If you encounter any Linux package dependency issues for using WIEN2k 21.1
> and/or oneAPI it might also be necessary to upgrade the from the older
> Ubuntu version that you are using:
>
> https://ubuntu.com/tutorials/upgrading-ubuntu-desktop#1-before-you-start
> 
> https://ubuntu.com/server/docs/upgrade-introduction
> 
>
>
> On 5/15/2021 3:03 AM, Karima Karim wrote:
>
> dear wien2k users
>
> I am  using wien2k 14 in ubuntu 16.04  and when I run optimisation,  , I
> am getting the errors . I could not solve this problem.please help me
>
> STOP DSTART ENDS
> 12.3u 0.0s 0:12.49 98.9% 0+0k 0+560io 0pf+0w
> STOP DSTART ENDS
> 13.1u 0.0s 0:13.17 99.8% 0+0k 0+576io 0pf+0w
> running dstart in single mode
> STOP DSTART ENDS
> 18.3u 0.0s 0:18.41 99.7% 0+0k 24+592io 0pf+0w
> 0.1u 0.0s 0:00.14 92.8% 0+0k 48+536io 1pf+0w
> clmextrapol_lapw has generated a new SrZrO3.clmsum
> hup: Command not found.
> Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
> STOP  LAPW0 END
> Note: The following floating-point exceptions are signalling: 
> IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG 
> IEEE_DENORMAL
> STOP  LAPW1 END
> Note: The following floating-point exceptions are signalling: 
> IEEE_INVALID_FLAG IEEE_DENORMAL
> STOP  LAPW2 END
> STOP  CORE  END
> *** Error in `/home/mounir/wien2k/mixer': malloc(): memory corruption: 
> 0x0997ad00 ***
> === Backtrace: =
> /lib/i386-linux-gnu/libc.so.6(+0x67387)[0x40241387]
> /lib/i386-linux-gnu/libc.so.6(+0x6d307)[0x40247307]
> /lib/i386-linux-gnu/libc.so.6(+0x6f432)[0x40249432]
> /lib/i386-linux-gnu/libc.so.6(__libc_malloc+0xc5)[0x4024b085]
> /lib/i386-linux-gnu/libc.so.6(strndup+0x2c)[0x4024f3fc]
> /usr/lib/i386-linux-gnu/libgfortran.so.3(+0x1334c)[0x4006b34c]
> /usr/lib/i386-linux-gnu/libgfortran.so.3(+0xb3784)[0x4010b784]
> /usr/lib/i386-linux-gnu/libgfortran.so.3(+0xc28bd)[0x4011a8bd]
> /home/mounir/wien2k/mixer[0x804a49d]
> /home/mounir/wien2k/mixer[0x805647b]
> /home/mounir/wien2k/mixer[0x80493be]
> /lib/i386-linux-gnu/libc.so.6(__libc_start_main+0xf7)[0x401f2647]
>

Re: [Wien] error

[Abo; Gavin Sky]

If it is happening only with the -10 volume change, then the solution could be 
to just not use the -10 and use the smaller volume changes like -1, -2, -3, 
etc. That is if those calculations are completing successfully.

I don't think it was reported to the mailing list but in one of my private 
communications I found that another WIEN2k user had the same gfortran mixer 
malloc(): memory corruption error.  It looked like they were using WIEN2k 14.1 
when the error occurred.  The user resolved that error by using WIEN2k 14.2 and 
compiled it with ifort instead of gfortran.  The user had also used fftw3 [ 
http://www.fftw.org/ ] in the compile of WIEN2k.

As seen on the updates webpage [ http://www.wien2k.at/reg_user/updates/ ], 
there is now a WIEN2k 21.1.  You may want to try it as it contains all the 
gfortran fixes to the code since version 14.1 as it might resolve your error.

As an alternative to ifort, there is the Intel oneAPI:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20884.html
https://software.intel.com/content/www/us/en/develop/documentation/get-started-with-intel-oneapi-hpc-linux/top.html

As seen in the above link, WIEN2k 21.1 reported to successful compile and run 
using the oneAPI compiler(s) but it is unknown if the older versions of WIEN2k 
work okay or not using the oneAPI.

If you encounter any Linux package dependency issues for using WIEN2k 21.1 
and/or oneAPI it might also be necessary to upgrade the from the older Ubuntu 
version that you are using:

https://ubuntu.com/tutorials/upgrading-ubuntu-desktop#1-before-you-start
https://ubuntu.com/server/docs/upgrade-introduction


On 5/15/2021 3:03 AM, Karima Karim wrote:
dear wien2k users

I am  using wien2k 14 in ubuntu 16.04  and when I run optimisation,  , I am 
getting the errors . I could not solve this problem.please help me


STOP DSTART ENDS
12.3u 0.0s 0:12.49 98.9% 0+0k 0+560io 0pf+0w
STOP DSTART ENDS
13.1u 0.0s 0:13.17 99.8% 0+0k 0+576io 0pf+0w
running dstart in single mode
STOP DSTART ENDS
18.3u 0.0s 0:18.41 99.7% 0+0k 24+592io 0pf+0w
0.1u 0.0s 0:00.14 92.8% 0+0k 48+536io 1pf+0w
clmextrapol_lapw has generated a new SrZrO3.clmsum
hup: Command not found.
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
STOP  LAPW0 END
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG 
IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP  LAPW1 END
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG 
IEEE_DENORMAL
STOP  LAPW2 END
STOP  CORE  END
*** Error in `/home/mounir/wien2k/mixer': malloc(): memory corruption: 
0x0997ad00 ***
=== Backtrace: =
/lib/i386-linux-gnu/libc.so.6(+0x67387)[0x40241387]
/lib/i386-linux-gnu/libc.so.6(+0x6d307)[0x40247307]
/lib/i386-linux-gnu/libc.so.6(+0x6f432)[0x40249432]
/lib/i386-linux-gnu/libc.so.6(__libc_malloc+0xc5)[0x4024b085]
/lib/i386-linux-gnu/libc.so.6(strndup+0x2c)[0x4024f3fc]
/usr/lib/i386-linux-gnu/libgfortran.so.3(+0x1334c)[0x4006b34c]
/usr/lib/i386-linux-gnu/libgfortran.so.3(+0xb3784)[0x4010b784]
/usr/lib/i386-linux-gnu/libgfortran.so.3(+0xc28bd)[0x4011a8bd]
/home/mounir/wien2k/mixer[0x804a49d]
/home/mounir/wien2k/mixer[0x805647b]
/home/mounir/wien2k/mixer[0x80493be]
/lib/i386-linux-gnu/libc.so.6(__libc_start_main+0xf7)[0x401f2647]
/home/mounir/wien2k/mixer[0x80493df]
=== Memory map: 
08048000-08145000 r-xp  08:17 1838483/home/mounir/wien2k/mixer
08145000-08146000 r--p 000fc000 08:17 1838483/home/mounir/wien2k/mixer
08146000-08147000 rw-p 000fd000 08:17 1838483/home/mounir/wien2k/mixer
08147000-081c rw-p  00:00 0
0994-099a4000 rw-p  00:00 0  [heap]
40016000-40039000 r-xp  08:15 654166 /lib/i386-linux-gnu/ld-2.23.so
40039000-4003a000 r--p 00022000 08:15 654166 /lib/i386-linux-gnu/ld-2.23.so
4003a000-4003b000 rw-p 00023000 08:15 654166 /lib/i386-linux-gnu/ld-2.23.so
4003b000-4003d000 r--p  00:00 0  [vvar]
4003d000-4003e000 r-xp  00:00 0  [vdso]
4003e000-4004 rw-p  00:00 0
40058000-40165000 r-xp  08:15 786938 
/usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40165000-40166000 ---p 0010d000 08:15 786938 
/usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40166000-40167000 r--p 0010d000 08:15 786938 
/usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40167000-40168000 rw-p 0010e000 08:15 786938 
/usr/lib/i386-linux-gnu/libgfortran.so.3.0.0
40168000-401bb000 r-xp  08:15 654172 
/lib/i386-linux-gnu/libm-2.23.so
401bb000-401bc000 r--p 00052000 08:15 654172 
/lib/i386-linux-gnu/libm-2.23.so
401bc000-401bd000 rw-p 00053000 08:15 654172 
/lib/i386-linux-gnu/libm-2.23.so
401bd000-401d9000 r-xp  08:15 655654 
/lib/i386-linux-gnu/libgcc_s.so.1
401d9000-401da000 rw-p 0001b000 08:15 655654 
/lib/i386-linux-gnu/libgcc_s.so.1
401da000-4038a000 r-xp  08:15 654224 
/lib/i386-linux-gnu/libc-2.23.so
403