Re: [Wien] COOP

2017-10-09 Thread Gavin Abo 
You may want to contact Prof. Dronskowski's group and ask if they are 
doing any development of the COHP/COOP LOBSTER program for WIEN2k.  As 
it says "Other codes may follow…" on their website:


http://schmeling.ac.rwth-aachen.de/cohp/

If you are good at programming, you may want to ask them what VASP files 
are needed as input to their LOBSTER program.


If it doesn't require much data as input, maybe you can write your own 
program to extract any needed information from the WIEN2k files and 
write out the VASP files that LOBSTER needs or search the internet to 
see if you can find any conversion tools/programs/scripts that can help 
with that.


VESTA [ http://jp-minerals.org/vesta/en/ ] should be able to convert the 
WIEN2k case.struct file to the VASP POSCAR (or case.vasp).


Attached is my wien2chgcar script.  It is not well tested.  So use it 
cautiously.


In a terminal, this perl script is ran with:

wien2chgcar case.vasp case.rho3d >> CHGCAR

The script needs two files as input:

1. case.vasp: This is from the case.struct conversion using VESTA
2. case.rho3d: This is the file created by the wien2venus.py script [ 
http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html ]


The script outputs a VASP file: CHGCAR

The script was made to create the CHGCAR file just with the data needed 
as input for chgfilt, which converts CHGCAR to an OpenDx readable format 
[ https://hp.physnet.uni-hamburg.de/group_magno/sokatov/vasp.php ].


To help create wien2chgcar, I think I found the CHGCAR file format on 
the internet:


https://cms.mpi.univie.ac.at/vasp/vasp/CHGCAR_file.html
https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=12631

If you need a description of the EIGENVAL file format for writing a 
code, it looks like it is described in the following VASP forum thread:


https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=7

On 10/9/2017 5:08 AM, ben amara imen wrote:

Dear

I don't know whether or not wien2k can calculate COOP (Crystal Orbital 
Overlap Populations)?. Thanks
#!/usr/bin/perl
#
# Used to convert Wien2k data to VASP's CHGCAR file
#
# usage: wien2chgcar file.vasp file.rho3d
#
# output to stdout
#
# To redirect stdout to a file:
# wien2chgcar file.vasp file.rho3d >> CHGCAR_outfilename
#
#
#Requires case.vasp and case.rho3d
#case.rho3d is created with the wien2venus.py script
#case.struct is opened in VESTA and exported as case.vasp
#

#Reads case.vasp
open FILE1,$ARGV[0];
  $line1 = ;
  $line2 = ;
  $line3 = ;
  $line4 = ;
  $line5 = ;
  $line6 = ;
  @line7 = split(' ',);
  @linestofile1end = ;
close FILE1;

#Sums the number of atoms of each element to get the total number of atoms
$natoms=0;
foreach $i (@line7){
$natoms+=$i;
}

open FILE2,$ARGV[1];
  $line1f2 = ;
  $line2f2 = ;
  $line3f2 = ;
  @line4f2 = split(' ',);
  @linestofile2end = ;
close(FILE2);

#Combines case.vasp and case.rho3d to create CHGCAR_case
print $line1;
print $line2;
print $line3;
print $line4;
print $line5;
print '',$natoms,"\n";
print @linestofile1end,"\n";
print $line4f2[0],' ',$line4f2[1],' ',$line4f2[2],"\n";
print @linestofile2end;
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Re: [Wien] COOP

2017-10-09 Thread Peter Blaha 

No, this is not implemented.

Am 09.10.2017 um 13:08 schrieb ben amara imen:

Dear

I don't know whether or not wien2k can calculate COOP (Crystal Orbital 
Overlap Populations)?. Thanks



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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/tc_blaha- 


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Re: [Wien] LAPWDM crashed - forrtl: severe (39): error during read, unit 9, file .../.vectorup

2017-10-09 Thread Rui Mario da Silva Costa 
Installed the version 18.0.0 of ifort and it is now working. 

Thank you very much. 


Best regards,
Rui Costa.

---

Rui Mário Costa
up201100...@fc.up.pt 
Estudante

FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DO PORTO
Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
www.fc.up.pt [1] 


A 2017-10-04 16:35, Gavin Abo escreveu:

Try a different ifort compiler version or a different compiler (such as gfortran).  That error is likely to be caused by a bug in the version of the compiler that you are using: 


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html

On 10/4/2017 7:09 AM, Rui Mario da Silva Costa wrote: 

Dear WIEN2k users, 

I am trying to do an AFM GGA+U simulation on GdMnO3, for this I created a supercell to define the up and down spins and every time I run the simulation with U, it crashes in the first cycle with the message "forrtl: severe (39): error during read, unit 9, file (...)/case.vectorup" and the .dayfile says "LAPWDM crashed". 

I tried doing the simulations in serial and parallel mode but both give the same error and without the "-orb" option the simulation runs fine. Also, if I try to do a ferromagnetic simulation in the original structure (i.e., no supercell) with U, the simulation runs fine as well. 

I am running WIEN2k_14.2 and have the 2016.3.210 ifort version. 

1) OUTPUT ERROR 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1
Image PC Routine Line Source 
lapwdmc 0042D1F3 Unknown Unknown Unknown

lapwdmc 0044A634 Unknown Unknown Unknown
lapwdmc 0040F170 l2main_ 141 l2main_tmp.f
lapwdmc 004146CC MAIN__ 267 lapwdm.f
lapwdmc 00402F1E Unknown Unknown Unknown
libc.so.6 2B216F519F45 Unknown Unknown Unknown
lapwdmc 00402E29 Unknown Unknown Unknown 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_2
(...) 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_3
(...) 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_4
(...) 


forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_5
(...) 

2) .DAYFILE 


start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)
cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)
(...)

lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel mode

localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w
localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w
localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w
localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w
localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w
Summary of lapw2para:
localhost user=48.9 wallclock=52.08
52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w

lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode

** LAPWDM crashed!
0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w
error: command /home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara -up -c uplapwdm.def failed 

stop error 


3) UPLAPWDM_X.ERROR FILES, X=1,2,3,4,5 

Error in LAPW2DM 

4) UPLAPWDM.ERROR FILE 

**  Error in Parallel LAPWDM 

5) LS -ALSRT *VECTOR* 


165624 -rw-r--r-- 1 meu-pc meu-pc 169595850 Oct 4 11:05 GdMnO3_AFM.vectorup
165628 -rw-r--r-- 1 meu-pc meu-pc 169596218 Oct 4 11:11 GdMnO3_AFM.vectordn
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 GdMnO3_AFM.vectorup_2
36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 GdMnO3_AFM.vectorup_4
36700 -rw-r--r-- 1 meu-pc meu-pc 37580076 Oct 4 11:49 GdMnO3_AFM.vectorup_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:49 GdMnO3_AFM.vectorup_3
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:50 GdMnO3_AFM.vectorup_5
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 GdMnO3_AFM.vectordn_4
36652 -rw-r--r-- 1 meu-pc meu-pc 37530544 Oct 4 11:52 GdMnO3_AFM.vectordn_1
36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:52 GdMnO3_AFM.vectordn_3
36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 GdMnO3_AFM.vectordn_2
18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:53 GdMnO3_AFM.vectordn_5 

I found that the 14.2 WIEN2k version gave an error in LAPW2DM and that it has a patch (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html) but that was for simulations with spin-orbit, which mine do not have. Does this have anything to do with my error, if not, what can I do to fix this? 

Thank you for your help. 


Best regards,
Rui Costa.


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[Wien] COOP

2017-10-09 Thread ben amara imen 
Dear

I don't know whether or not wien2k can calculate COOP (Crystal Orbital Overlap
Populations)?. Thanks
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