date:20200424

Re: [Wien] How to determine the exchange splitting in metals ?

2020-04-24 Thread Peter Blaha

I would do this with the band structure (because this could be 
k-dependent), but DOS is also fine.


Just shift up and dn DOS in energy until they overlap as much as 
possible. This shift is your exchange splitting.


Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:

Hello wien2k users

I have calculated the DOS of the paramagnetic and ferromagnetic of 3d 
transition metals Ni , Fe and I want to determine the exchange splitting 
between the paramagnetic and ferromagnetic states.


How to do that ?

Best regards

--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, 
Algeria

Tel: +213(0)561861963 - Algeria

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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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Re: [Wien] How to determine the exchange splitting in metals ?

2020-04-24 Thread Abderrahmane Reggad

Thanks Pr Plaha for the explanation

Now how to determine it through the band structure

Best regards

On Fri, 24 Apr 2020 at 09:14, Peter Blaha 
wrote:

> I would do this with the band structure (because this could be
> k-dependent), but DOS is also fine.
>
> Just shift up and dn DOS in energy until they overlap as much as
> possible. This shift is your exchange splitting.
>
> Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
> > Hello wien2k users
> >
> > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
> > transition metals Ni , Fe and I want to determine the exchange splitting
> > between the paramagnetic and ferromagnetic states.
> >
> > How to do that ?
> >
> > Best regards
> >
> > --
> > Dr. Abderrahmane Reggad
> > Engineering Physics Laboratory
> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> > Algeria
> > Tel: +213(0)561861963 - Algeria
> >
> > ___
> > 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.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
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>


-- 
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
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Re: [Wien] error in mixer

2020-04-24 Thread Laurence Marks

Almost certainly you made a mistake, but you have not provided enough
information for anyone to help.

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

On Fri, Apr 24, 2020, 04:20 Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:

> Dear experts,
>
> Hello every one.
> Recently, I have installed WIEN2k_19 on my system using intel ifort
> compiler 2013.5.192 and mkl. The program is compiled with the suggested
> compiler options.
> After running the scf calculations, I receive the following error in cycle
> 5 without any file describing the error.
> The following is what I got when the program is stopped.
>
> >   stop error
>
> error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
> 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
> >   mixer (04:56:54) Segmentation fault (core dumped)
> >   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w
>
> Any help would be appreciated.
>
> Regards,
> Mohaddeseh
>
>   Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: m.abbasne...@gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> 
>
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[Wien] Lapw1 mpi run problem ( gfortran+openmpi)

2020-04-24 Thread Deyerling , André

Dear WIEN2k users,


I run into the following problem when running WIEN2k in parallel with mpi. 
WIEN2k Version is 19.1, the patches provided by Gavin Abo are installed. 
Elpa/FFTW3/Scalapack are used and compiled with gcc/gfortran mpicc/mpif90. The 
Compilation of

WIEN2k shows no errors.


K-Point parallelization  works fine, WIEN2k is installed on a NFS share on a 
small selfbuild cluster (right now only 4 nodes but will be more if everything 
runs).


The Problem looks like a problem with openmpi, however simple exemplary mpif90 
programs work fine when run in parallel. Something goes wrong with lapw1para.


--

run_lapw -p
STOP  LAPW0 END
[1]Done  /usr/lib64/openmpi/bin/mpirun -x 
LD_LIBRARY_PATH -x PATH -np 2 -machinefile .machine0 
/home/mpiuser/WIEN2k-19.1/lapw0_mpi lapw0.def >> .time00
[node0:1423512:0:1423512] Caught signal 11 (Segmentation fault: address not 
mapped to object at address (nil))
 backtrace 
[node0:1423513:0:1423513] Caught signal 11 (Segmentation fault: address not 
mapped to object at address (nil))
 backtrace 
0  /usr/lib64/libucs.so.0(+0x1b25f) [0x1462b91ad25f]
1  /usr/lib64/libucs.so.0(+0x1b42a) [0x1462b91ad42a]
2  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x4482df]
3  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x40d1c5]
4  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x42dd6e]
5  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x404ded]
6  /usr/lib64/libc.so.6(__libc_start_main+0xf3) [0x1462ba7bb1a3]
7  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x404e1e]
===
0  /usr/lib64/libucs.so.0(+0x1b25f) [0x14b734f3725f]
1  /usr/lib64/libucs.so.0(+0x1b42a) [0x14b734f3742a]
2  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x4482df]
3  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x40d1c5]
4  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x42dd6e]
5  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x404ded]
6  /usr/lib64/libc.so.6(__libc_start_main+0xf3) [0x14b7365451a3]
7  /home/mpiuser/WIEN2k-19.1/lapw1_mpi() [0x404e1e]
===

Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.


mpirun noticed that process rank 1 with PID 0 on node node0 exited on signal 11 
(Segmentation fault).

[1]  + Done  ( cd $PWD; $t $ttt; rm -f 
.lock_$lockfile[$p] ) >> .time1_$loop


Dayfile of the case:


Calculating Testsession in /home/mpiuser/WIEN2k/Testsession
on node0 with PID 1423240
using WIEN2k_19.1 (Release 25/6/2019) in /home/mpiuser/WIEN2k-19.1


start (Mon 20 Apr 2020 01:52:09 PM CEST) with lapw0 (40/99 to go)

cycle 1 (Mon 20 Apr 2020 01:52:09 PM CEST) (40/99 to go)

>   lapw0   -p (13:52:09) starting parallel lapw0 at Mon 20 Apr 2020 01:52:09 
> PM CEST
 .machine0 : 2 processors
1.028u 0.157s 0:02.41 48.5% 0+0k 0+496io 0pf+0w
>   lapw1  -p (13:52:11) starting parallel lapw1 at Mon 20 Apr 2020 
> 01:52:11 PM CEST
->  starting parallel LAPW1 jobs at Mon 20 Apr 2020 01:52:11 PM CEST
running LAPW1 in parallel mode (using .machines)
1 number_of_parallel_jobs
 node0 node1(72) 0.100u 0.089s 0:01.03 17.4% 0+0k 0+8io 0pf+0w
   Summary of lapw1para:
   node0 k=0 user=72 wallclock=5.34
**  LAPW1 crashed!
0.178u 0.148s 0:02.21 14.0% 0+0k 0+136io 0pf+0w
error: command   /home/mpiuser/WIEN2k-19.1/lapw1para lapw1.def   failed

>   stop error


Parallel_Options:

setenv TASKSET "no"
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 1
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv DELAY 0.1
setenv SLEEPY 1
setenv WIEN_MPIRUN "/usr/lib64/openmpi/bin/mpirun -x LD_LIBRARY_PATH -x PATH 
-np _NP_ -machinefile _HOSTS_ _EXEC_"
setenv CORES_PER_NODE 1


.machines file:


1:node0:1 node1:1

lapw0:node0:1 node1:1

granularity:1


Help would be greatly appreciated.


Best Regards


André Deyerling
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Re: [Wien] How to determine the exchange splitting in metals ?

2020-04-24 Thread Fecher, Gerhard

maybe use irrep to see how much the bands at the Gamma point are splitted 
between up and down
(single k-point no shift of BZ before calculating lapw1 -up, -dn; but be 
carefull which states at Gamma you compare)
Note the splitting depends on k, what you easily see from the bands, therfore a 
comparison of the bands mmight not be very helpful.

the mean or state resolved splittings may also be calculated by the difference 
in the band energies for up and down states, that is
 integral n(E)up * E dE   -   integral n(E)down * E dE
where the integrals run over all occupied states of the valence bands, or you 
use only particular states, e.g. all d pr eg, or t2g only.
(Note the sum is the overall band energy, that you may compare to that of the 
paramagnetic state, if you wish to do for whatever reason)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Abderrahmane 
Reggad [abde.reg...@gmail.com]
Gesendet: Freitag, 24. April 2020 11:30
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] How to determine the exchange splitting in metals ?

Thanks Pr Plaha for the explanation

Now how to determine it through the band structure

Best regards

On Fri, 24 Apr 2020 at 09:14, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
I would do this with the band structure (because this could be
k-dependent), but DOS is also fine.

Just shift up and dn DOS in energy until they overlap as much as
possible. This shift is your exchange splitting.

Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
> Hello wien2k users
>
> I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
> transition metals Ni , Fe and I want to determine the exchange splitting
> between the paramagnetic and ferromagnetic states.
>
> How to do that ?
>
> Best regards
>
> --
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> Algeria
> Tel: +213(0)561861963 - Algeria
>
> ___
> 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.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria
Tel: +213(0)561861963 - Algeria
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[Wien] error in mixer

2020-04-24 Thread Mohad Abbasnejad

Dear experts,

Hello every one.
Recently, I have installed WIEN2k_19 on my system using intel ifort
compiler 2013.5.192 and mkl. The program is compiled with the suggested
compiler options.
After running the scf calculations, I receive the following error in cycle
5 without any file describing the error.
The following is what I got when the program is stopped.

>   stop error

error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
>   mixer (04:56:54) Segmentation fault (core dumped)
>   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w

Any help would be appreciated.

Regards,
Mohaddeseh

  Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

2020-04-24 Thread Peter Blaha

Just beware of the typos in this summary. Don't use copy/paste (and 
neglect the corresponding error messages).


See also my comments and recommendations.

I also include an updated  init_orb_lapw, which fixes the bug for 
MULT>1, so that editing of indm and inorb files is no longer necessary.



I summarize correct steps for future readers:

initialize spin-polarized case

# in most cases it would be highly recommended to create first a proper
# case.inst file using:  instgen_lapw -ask
# define magnetic and non-magnetic atoms and desired AFM order)


init_orb_lapw -orb (remove extra equivalent atoms in files)

  # editing not necessary with updated init_orb_lapw

init_so_lapw (polarized: yes / use new struct. either yes and no)

   # always use: yes except you chose a wrong direction, ...

copy case.indm to case.indmc

# this should have been created automatically (if you said "yes" in
# init_so_lapw). However, editing is necessary if the number of atoms
# has been changed during init_so. Therefore I recommend to reorder
# the commands:

init_so_lapw (polarized: yes / use new struct: yes)
init_orb_lapw -orb (-c)# see:   init_orb -h


runsp_lapw -org -so (-p)

# remember: the recommendation is to do this in steps in order to get
# more likely the groundstate for correlated compounds and usually you
# also want to see anyway what is the effect of SO and of U as compared
# to a plain PBE calculation
runsp_lapw (-p)
save_lapw PBE_no_so
runsp_lapw -so (-p)
save_lapw PBE_so
runsp_lapw -orb -so (-p)
save_lapw PBE_U_so


create case.klist_band
lapw1 -up -band (-p)
lapw1 -dn -band (-p)
lapso -up -orb (-p) # lapwso
insert Ef in case.inso  # case.insp
spaghetti -up -so   # (-p)

# and don't forget the "x " in front of those steps

--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
#!/bin/tcsh -f

# WLdH
# Initialization of a Bext + LDAU/EECE calculation

set file= `pwd`
set file= $file:t   #tail of file-names

unset help
unset orb
unset eece
unset none
unset c
unset cx
unset force
unset b
set bu
set set_edit
set bext
set run
set cx = ""
set Nbarg=$#argv

echo ""

# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~
# >> arguments
while ($#argv)
  switch ($1)
  case -[H|h]:
set help ;
shift; breaksw
  case -orb:
set orb ;
shift; breaksw
  case -eece:
set eece ;
shift; breaksw
  case -b:
set b ; set bu="_U"
shift; breaksw
  case -c:
set c ;
shift; breaksw
  case -f:
set force ;
shift; breaksw
  default:
echo "ERROR: option $1 does not exist" ;
set none;
shift; breaksw
  endsw
end

if ($?help) goto help

if (! -e $file.struct) touch $file.struct

set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c="c"};{if ($0 == "-1 0 0") 
{getline; {if ($0 == " 0-1 0"){getline; {if ($0 == " 0 0-1"){c= 
""}};END{print c}'` 
if !($?c) then
if("$cmplx1" == c ) set c
endif

if ($?c) then
  set cx = "c"
else
  set cx = ""
endif

if ( ($?none) || ($Nbarg == 0)) then
   if ($Nbarg == 0) echo "An option is required."
   goto help
   exit(3)
else
   if ($?eece) then
   if($?b) set opt="-eeceext"
   set opt_ini="-eece"
   else if ($?orb) then
   if($?b) set opt="-orbext"
   set opt_ini="-orb"
   else
   echo "-orb or -eece options are necessary."
   goto help
   exit(3)
   endif
   goto set_edit
endif

# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~
# >> Editor
set_edit:
if($?EDITOR) then
  if ("$EDITOR" == vi ) then
alias editor 'xterm -e vi'
  else
alias editor '$EDITOR'
  endif
else
  alias editor emacs
endif
goto indm

# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~
# >> case.indm
indm:
echo ""
if( -e $file.indm$cx && ! $?force ) then
   echo "$file.indm$cx already present, use -f to overwrite"
   goto help
else
   echo " You have the following atoms:"
   #   set index=`grep X= $file.struct|cut -c5-8|sed -e s/-//`
   set atoms=`grep RMT $file.struct|cut -c1-5`
   set nat=$#atoms
   set nat_check=`head -2 $file.struct | tail -1 | cut -c28-30`
   if($nat != $nat_check) then
echo "ERROR: number of atoms not consistent from RMT-lins and NAT: 
$nat  $nat_check"
exit 9
   endif
   set i=1
   while ($i <= $nat)
 echo "$i : $atoms[$i]"
 @ i ++
   end
   set atomlist=()
   set l_list=()
   set u_list=()
   set j_list=()
atomselect:
   if ($?orb) then
 echo -n "Enter the name, l, U(Ry) and J of the Atoms (eg. Fe 2 0.3 0.0; 
exit with RETURN):"
 set atomselect = ($<)
 if("$#atomselect" == "0") goto indm1
 if($#atomselect != 4) then
   echo "You need to specify 4 values"
   goto atomselect
 endif
   else
 echo -n "Enter the name and l of the Atoms (eg. Fe 2; exit with RETURN):"
 set atomselect = ($<)
 if("$#atomselect" == "0") goto indm1
 if($#atomselect != 2) then
   echo

Re: [Wien] How to determine the exchange splitting in metals ?

2020-04-24 Thread Abderrahmane Reggad

 Thanks Gerhard for the explanation but I couldn't apply the inforation to
get the exchange splitting neither from the DOS nor from the band structure

Now i have some questions about my idea using the DOS picture and I want
from both of you to answer me

- is it possible from the files case.outputtup and case.outputtdn to get
the energies corresponding to the integrated DOS values for spin up (5.1 e)
and spin down (2.9 e) ? in the case o iron Fe
- Is it possible to determine the exchange splitting as follows: dE = E
(5.1 e) - E (2.9 e) in abslute value

On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad 
wrote:

> Thanks Gerhard for the explanation but I couldn't apply the inforation to
> get the exchange splitting neither from the DOS nor from the band structure
>
> Now i have some questions about my idea using the DOS picture and I want
> from both of you to answer me
>
> - is it possible from the files case.outputtup and case.outputtdn to get
> the energies corresponding to the integrated DOS values for spin up (5.1 e)
> and spin down (2.9 e) ? in the case o iron Fe
> - Is it possible to determine the exchange splitting as follows: dE = E
> (5.1 e) - E (2.9 e) in abslute value
>
> I have joinded the case.outputt files or the paraagnetic and ferromagnetic
> state of iron Fe
>
> Best regards
>
>
>
> On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard  wrote:
>
>> maybe use irrep to see how much the bands at the Gamma point are splitted
>> between up and down
>> (single k-point no shift of BZ before calculating lapw1 -up, -dn; but be
>> carefull which states at Gamma you compare)
>> Note the splitting depends on k, what you easily see from the bands,
>> therfore a comparison of the bands mmight not be very helpful.
>>
>> the mean or state resolved splittings may also be calculated by the
>> difference in the band energies for up and down states, that is
>>  integral n(E)up * E dE   -   integral n(E)down * E dE
>> where the integrals run over all occupied states of the valence bands, or
>> you use only particular states, e.g. all d pr eg, or t2g only.
>> (Note the sum is the overall band energy, that you may compare to that of
>> the paramagnetic state, if you wish to do for whatever reason)
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> 
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> 
>> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
>> Abderrahmane Reggad [abde.reg...@gmail.com]
>> Gesendet: Freitag, 24. April 2020 11:30
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] How to determine the exchange splitting in metals ?
>>
>> Thanks Pr Plaha for the explanation
>>
>> Now how to determine it through the band structure
>>
>> Best regards
>>
>> On Fri, 24 Apr 2020 at 09:14, Peter Blaha > > wrote:
>> I would do this with the band structure (because this could be
>> k-dependent), but DOS is also fine.
>>
>> Just shift up and dn DOS in energy until they overlap as much as
>> possible. This shift is your exchange splitting.
>>
>> Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
>> > Hello wien2k users
>> >
>> > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
>> > transition metals Ni , Fe and I want to determine the exchange splitting
>> > between the paramagnetic and ferromagnetic states.
>> >
>> > How to do that ?
>> >
>> > Best regards
>> >
>> > --
>> > Dr. Abderrahmane Reggad
>> > Engineering Physics Laboratory
>> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>> > Algeria
>> > Tel: +213(0)561861963 - Algeria
>> >
>> > ___
>> > 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.Materials Chemistry
>> TU Vienna
>> Getreidemarkt 9
>> A-1060 Vienna
>> Austria
>> +43-1-5880115671
>> ___
>> 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
>>
>>
>> --
>> Dr. Abderrahmane Reggad
>> Engineering Physics Laboratory
>> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>> Algeria
>> Tel: +213(0)561861963 - Algeria
>>

Re: [Wien] How to determine the exchange splitting in metals ?

2020-04-24 Thread Abderrahmane Reggad

Hello again
I have adopted another procedure as follows:

I have extracted the energy values corresping to the maximum values of DOS
in the up and down spin from the files case.dos1evup and case.dos1evdn and
I have found the following values:

E (max DOS up = 2.40) = - 0.95185 eV
E (maxDOS dn = 2.80) = + 1.95977 eV

and I have calculated the exchange splitting from this formula  dE= +
1.95977 - ( - 0.95185) = 2.91162 eV

Is correct ?



On Fri, 24 Apr 2020 at 14:54, Abderrahmane Reggad 
wrote:

> Thanks Gerhard for the explanation but I couldn't apply the inforation to
> get the exchange splitting neither from the DOS nor from the band structure
>
> Now i have some questions about my idea using the DOS picture and I want
> from both of you to answer me
>
> - is it possible from the files case.outputtup and case.outputtdn to get
> the energies corresponding to the integrated DOS values for spin up (5.1 e)
> and spin down (2.9 e) ? in the case o iron Fe
> - Is it possible to determine the exchange splitting as follows: dE = E
> (5.1 e) - E (2.9 e) in abslute value
>
> On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad 
> wrote:
>
>> Thanks Gerhard for the explanation but I couldn't apply the inforation to
>> get the exchange splitting neither from the DOS nor from the band structure
>>
>> Now i have some questions about my idea using the DOS picture and I want
>> from both of you to answer me
>>
>> - is it possible from the files case.outputtup and case.outputtdn to get
>> the energies corresponding to the integrated DOS values for spin up (5.1 e)
>> and spin down (2.9 e) ? in the case o iron Fe
>> - Is it possible to determine the exchange splitting as follows: dE = E
>> (5.1 e) - E (2.9 e) in abslute value
>>
>> I have joinded the case.outputt files or the paraagnetic and
>> ferromagnetic state of iron Fe
>>
>> Best regards
>>
>>
>>
>> On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard 
>> wrote:
>>
>>> maybe use irrep to see how much the bands at the Gamma point are
>>> splitted between up and down
>>> (single k-point no shift of BZ before calculating lapw1 -up, -dn; but be
>>> carefull which states at Gamma you compare)
>>> Note the splitting depends on k, what you easily see from the bands,
>>> therfore a comparison of the bands mmight not be very helpful.
>>>
>>> the mean or state resolved splittings may also be calculated by the
>>> difference in the band energies for up and down states, that is
>>>  integral n(E)up * E dE   -   integral n(E)down * E dE
>>> where the integrals run over all occupied states of the valence bands,
>>> or you use only particular states, e.g. all d pr eg, or t2g only.
>>> (Note the sum is the overall band energy, that you may compare to that
>>> of the paramagnetic state, if you wish to do for whatever reason)
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> 
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> and
>>> Max Planck Institute for Chemical Physics of Solids
>>> 01187 Dresden
>>> 
>>> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
>>> Abderrahmane Reggad [abde.reg...@gmail.com]
>>> Gesendet: Freitag, 24. April 2020 11:30
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] How to determine the exchange splitting in metals ?
>>>
>>> Thanks Pr Plaha for the explanation
>>>
>>> Now how to determine it through the band structure
>>>
>>> Best regards
>>>
>>> On Fri, 24 Apr 2020 at 09:14, Peter Blaha >> > wrote:
>>> I would do this with the band structure (because this could be
>>> k-dependent), but DOS is also fine.
>>>
>>> Just shift up and dn DOS in energy until they overlap as much as
>>> possible. This shift is your exchange splitting.
>>>
>>> Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
>>> > Hello wien2k users
>>> >
>>> > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
>>> > transition metals Ni , Fe and I want to determine the exchange
>>> splitting
>>> > between the paramagnetic and ferromagnetic states.
>>> >
>>> > How to do that ?
>>> >
>>> > Best regards
>>> >
>>> > --
>>> > Dr. Abderrahmane Reggad
>>> > Engineering Physics Laboratory
>>> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>>> > Algeria
>>> > Tel: +213(0)561861963 - Algeria
>>> >
>>> > ___
>>> > 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.Materials

Re: [Wien] error in mixer

2020-04-24 Thread Laurence Marks

This type of problem has been reported many times before. While there is
always the possibility that it is something in the mixer, in 99.% of
cases it occurs because some other program/step in the scf iteration has
failed. There are multiple possibilities:
a) Something went wrong in lapw2, e.g. ghostbands
b) Something went wrong in lapw1, e.g. no linearization energies found
c) Something went wrong in lcore
d) The case was run in a "dirty" directory, with case.*broyd* files left
over from another run.

Save the run, and re-initialize cleanly accepting all defaults then try
again.

On Fri, Apr 24, 2020 at 4:20 AM Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:

> Dear experts,
>
> Hello every one.
> Recently, I have installed WIEN2k_19 on my system using intel ifort
> compiler 2013.5.192 and mkl. The program is compiled with the suggested
> compiler options.
> After running the scf calculations, I receive the following error in cycle
> 5 without any file describing the error.
> The following is what I got when the program is stopped.
>
> >   stop error
>
> error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
> 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
> >   mixer (04:56:54) Segmentation fault (core dumped)
> >   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w
>
> Any help would be appreciated.
>
> Regards,
> Mohaddeseh
>
>   Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: m.abbasne...@gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> 
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaFcYITEw$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaU-xLqXQ$
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
___
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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

Re: [Wien] error in mixer

2020-04-24 Thread Mohad Abbasnejad

Dear Prof. Laurence Marks

Thank you for your reply.
I tried to run the program for the case which I was sure about it and it
has been run on other system.
Unfortunately, it was stopped at the first cycle in lapw1 with the
following error:

>   stop error

lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506CE1E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506D31C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506B8C72  Unknown   Unknown  Unknown
Image  PCRoutineLineSource

forrtl: severe (168): Program Exception - illegal instruction
lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506D11E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506D61C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506BBC72  Unknown   Unknown  Unknown
Image  PCRoutineLineSource

forrtl: severe (168): Program Exception - illegal instruction
lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506E21E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506E71C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506CCC72  Unknown   Unknown  Unknown
Image  PCRoutineLineSource

forrtl: severe (168): Program Exception - illegal instruction
lapw1  00404A4E  Unknown   Unknown  Unknown
libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
lapw1  00404B4C  Unknown   Unknown  Unknown
lapw1  0042F221  MAIN__ 61
 lapw1_tmp_.F
lapw1  0040CCB5  calkpt_   171
 calkpt_tmp_.F
lapw1  00425769  hns_  613
 hns_tmp_.F
lapw1  00413233  dsyr2m_75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
libmkl_def.so  1455506C31E9  Unknown   Unknown  Unknown
libmkl_def.so  1455506C81C3  Unknown   Unknown  Unknown
libmkl_def.so  1455506ADC72  Unknown   Unknown  Unknown
Image

Re: [Wien] error in mixer

2020-04-24 Thread Laurence Marks

It stopped in lapw1. Reinitialize and try again, accepting all defaults. It
may be that it was run with an old version, or something else was wrong.

On Fri, Apr 24, 2020 at 12:25 PM Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:

> Dear Prof. Laurence Marks
>
> Thank you for your reply.
> I tried to run the program for the case which I was sure about it and it
> has been run on other system.
> Unfortunately, it was stopped at the first cycle in lapw1 with the
> following error:
>
> >   stop error
>
> lapw1  00404A4E  Unknown   Unknown  Unknown
> libc.so.6  1455524B30B3  Unknown   Unknown  Unknown
> lapw1  00404B4C  Unknown   Unknown  Unknown
> lapw1  0042F221  MAIN__ 61
>  lapw1_tmp_.F
> lapw1  0040CCB5  calkpt_   171
>  calkpt_tmp_.F
> lapw1  00425769  hns_  613
>  hns_tmp_.F
> lapw1  00413233  dsyr2m_75
>  dsyr2m.f
> libmkl_intel_lp64  145554EF0D99  Unknown   Unknown  Unknown
> libmkl_intel_thre  145553ED09C3  Unknown   Unknown  Unknown
> libmkl_intel_thre  145553ED43AC  Unknown   Unknown  Unknown
> libmkl_core.so 145552BF467C  Unknown   Unknown  Unknown
> libmkl_def.so  1455506CE1E9  Unknown   Unknown  Unknown
> libmkl_def.so  1455506D31C3  Unknown   Unknown  Unknown
> libmkl_def.so  1455506B8C72  Unknown   Unknown  Unknown
> Image  PCRoutineLineSource
>
>
> I was wondering if you could help me solving the problem or let me know
> which file I should search for the type of error.
> Thanks in advance.
>
> Regards,
> Mohaddeseh
>
>  Mohaddeseh Abbasnejad,
> Assistant Professor of Physics,
> Faculty of Physics,
> Shahid Bahonar University of Kerman,
> Kerman, Iran
> P.O. Box 76169-133
> Tel: +98 34 31322199
> Fax: +98 34 33257434
> Cellphone: +98 917 731 7514
> E-Mail: m.abbasne...@gmail.com
> Website:  academicstaff.uk.ac.ir/moabbasnejad
> 
>
> On Fri, Apr 24, 2020 at 7:40 PM Laurence Marks 
> wrote:
>
>> This type of problem has been reported many times before. While there is
>> always the possibility that it is something in the mixer, in 99.% of
>> cases it occurs because some other program/step in the scf iteration has
>> failed. There are multiple possibilities:
>> a) Something went wrong in lapw2, e.g. ghostbands
>> b) Something went wrong in lapw1, e.g. no linearization energies found
>> c) Something went wrong in lcore
>> d) The case was run in a "dirty" directory, with case.*broyd* files left
>> over from another run.
>>
>> Save the run, and re-initialize cleanly accepting all defaults then try
>> again.
>>
>> On Fri, Apr 24, 2020 at 4:20 AM Mohad Abbasnejad <
>> mohaddeseh.abbasne...@gmail.com> wrote:
>>
>>> Dear experts,
>>>
>>> Hello every one.
>>> Recently, I have installed WIEN2k_19 on my system using intel ifort
>>> compiler 2013.5.192 and mkl. The program is compiled with the suggested
>>> compiler options.
>>> After running the scf calculations, I receive the following error in
>>> cycle 5 without any file describing the error.
>>> The following is what I got when the program is stopped.
>>>
>>> >   stop error
>>>
>>> error: command   /opt/install/WIEN2k_19.1/mixer mixer.def   failed
>>> 0.0u 0.0s 0:00.55 10.9% 0+0k 1792+1560io 1pf+0w
>>> >   mixer (04:56:54) Segmentation fault (core dumped)
>>> >   lcore (04:56:54) 0.0u 0.0s 0:00.02 100.0% 0+0k 0+1008io 0pf+0w
>>>
>>> Any help would be appreciated.
>>>
>>> Regards,
>>> Mohaddeseh
>>>
>>>   Mohaddeseh Abbasnejad,
>>> Assistant Professor of Physics,
>>> Faculty of Physics,
>>> Shahid Bahonar University of Kerman,
>>> Kerman, Iran
>>> P.O. Box 76169-133
>>> Tel: +98 34 31322199
>>> Fax: +98 34 33257434
>>> Cellphone: +98 917 731 7514
>>> E-Mail: m.abbasne...@gmail.com
>>> Website:  academicstaff.uk.ac.ir/moabbasnejad
>>> 
>>>
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at
>>>
>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaFcYITEw$
>>> SEARCH the MAILING-LIST at:
>>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!D3MRCkXjkXn9qoYtLfm2fNyZgEbrCf-orr33a9fSMt_Ne7ihdpjSIIVs7NXrdAaU-xLqXQ$
>>>
>>
>>
>>

Re: [Wien] error in mixer

2020-04-24 Thread Mohad Abbasnejad

Dear Pavel,

Actually not. The following is the content of WIEN2k options I have used
for compilation.

current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
current:OMP_SWITCH:-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:FFTWROOT:
current:FFTW_VERSION:
current:FFTW_LIB:
current:FFTW_LIBNAME:
current:LIBXCROOT:
current:LIBXC_FORTRAN:
current:LIBXC_LIBNAME:
current:LIBXC_LIBDNAME:
current:SCALAPACKROOT:
current:SCALAPACK_LIBNAME:
current:BLACSROOT:
current:BLACS_LIBNAME:
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:intel64

Regards,
Mohaddeseh

On Fri, Apr 24, 2020 at 11:46 PM Pavel Ondračka 
wrote:

> > forrtl: severe (168): Program Exception - illegal instruction
>
> Did you compile Wien2k on different machine than you run it now on?
> What were your compilation options? This looks like your lapw1 binary
> was compiled with some instructions which are not available on the
> machine...
>
> Best regards
> Pavel
>
> ___
> 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
>


-- 
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com
Website:  academicstaff.uk.ac.ir/moabbasnejad
-
___
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Re: [Wien] error in mixer

2020-04-24 Thread Mohad Abbasnejad

Dear Prof. Laurence Marks,

I cleaned the contents of the folder totally and started reinitializing it
again via terminal (not graphically). Every thing was OK. However, when
I do scf calculation in serial mode, it is OK. But, after doing that in
parallel mode, I receive the following error:

hup: Command not found.
LAPW0 END
forrtl: severe (257): formatted I/O to unit open for unformatted transfers,
unit 71, file /home/hana/WIEN2k/test/test-19/test-19.nsh
Image  PCRoutineLineSource

lapw1  004F53DE  Unknown   Unknown  Unknown
lapw1  004F3E76  Unknown   Unknown  Unknown
lapw1  004AC5E2  Unknown   Unknown  Unknown
lapw1  0045E2AC  Unknown   Unknown  Unknown
lapw1  0045D7CC  Unknown   Unknown  Unknown
lapw1  0049E70B  Unknown   Unknown  Unknown
lapw1  0040581B  atpar_130
 atpar_tmp_.F
lapw1  0042D3D9  inilpw_   418  inilpw.f
lapw1  0042EF66  MAIN__ 42
 lapw1_tmp_.F
lapw1  00404B4C  Unknown   Unknown  Unknown
libc.so.6  14554D9420B3  Unknown   Unknown  Unknown
lapw1  00404A4E  Unknown   Unknown  Unknown
 LAPW1 END
 LAPW1 END
 LAPW1 END

>   stop error

Would you please guide me?

Thanks a lot.

Regards,
Mohaddeseh

On Fri, Apr 24, 2020 at 10:55 PM Laurence Marks 
wrote:

> It stopped in lapw1. Reinitialize and try again, accepting all defaults.
> It may be that it was run with an old version, or something else was
> wrong.
>
> On Fri, Apr 24, 2020 at 12:25 PM Mohad Abbasnejad <
> mohaddeseh.abbasne...@gmail.com> wrote:
>
>> Dear Prof. Laurence Marks
>>
>> Thank you for your reply.
>> I tried to run the program for the case which I was sure about it and it
>> has been run on other system.
>> Unfortunately, it was stopped at the first cycle in lapw1 with the
>> following error:
>>
>> >   stop error
>>
>> lapw1  00404A4E  Unknown   Unknown
>>  Unknown
>> libc.so.6  1455524B30B3  Unknown   Unknown
>>  Unknown
>> lapw1  00404B4C  Unknown   Unknown
>>  Unknown
>> lapw1  0042F221  MAIN__ 61
>>  lapw1_tmp_.F
>> lapw1  0040CCB5  calkpt_   171
>>  calkpt_tmp_.F
>> lapw1  00425769  hns_  613
>>  hns_tmp_.F
>> lapw1  00413233  dsyr2m_75
>>  dsyr2m.f
>> libmkl_intel_lp64  145554EF0D99  Unknown   Unknown
>>  Unknown
>> libmkl_intel_thre  145553ED09C3  Unknown   Unknown
>>  Unknown
>> libmkl_intel_thre  145553ED43AC  Unknown   Unknown
>>  Unknown
>> libmkl_core.so 145552BF467C  Unknown   Unknown
>>  Unknown
>> libmkl_def.so  1455506CE1E9  Unknown   Unknown
>>  Unknown
>> libmkl_def.so  1455506D31C3  Unknown   Unknown
>>  Unknown
>> libmkl_def.so  1455506B8C72  Unknown   Unknown
>>  Unknown
>> Image  PCRoutineLine
>>  Source
>>
>> I was wondering if you could help me solving the problem or let me know
>> which file I should search for the type of error.
>> Thanks in advance.
>>
>> Regards,
>> Mohaddeseh
>>
>>  Mohaddeseh Abbasnejad,
>> Assistant Professor of Physics,
>> Faculty of Physics,
>> Shahid Bahonar University of Kerman,
>> Kerman, Iran
>> P.O. Box 76169-133
>> Tel: +98 34 31322199
>> Fax: +98 34 33257434
>> Cellphone: +98 917 731 7514
>> E-Mail: m.abbasne...@gmail.com
>> Website:  academicstaff.uk.ac.ir/moabbasnejad
>> 
>>
>> On Fri, Apr 24, 2020 at 7:40 PM Laurence Marks 
>> wrote:
>>
>>> This type of problem has been reported many times before. While there is
>>> always the possibility that it is something in the mixer, in 99.% of
>>> cases it occurs because some other program/step in the scf iteration has
>>> failed. There are multiple possibilities:
>>> a) Something went wrong in lapw2, e.g. ghostbands
>>> b) Something went wrong in lapw1, e.g. no linearization energies found
>>> c) Something went wrong in lcore
>>> d) The case was run in a "dirty" directory, with case.*broyd* files left
>>> over from another run.
>>>
>>> Save the run, and re-initialize cleanly accepting all defaults then try
>>> again.
>>>
>>> On Fri, Apr 24, 2020 at 4:20 AM Mohad Abbasnejad <
>>> mohaddeseh.abbasne...@gmail.com> wrote:
>>>
 Dear experts,

 Hello every one.
 Recently, I have installed WIEN2k_19

Re: [Wien] error in mixer

2020-04-24 Thread Pavel Ondračka

> forrtl: severe (168): Program Exception - illegal instruction

Did you compile Wien2k on different machine than you run it now on?
What were your compilation options? This looks like your lapw1 binary
was compiled with some instructions which are not available on the
machine...

Best regards
Pavel

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Re: [Wien] error in mixer

2020-04-24 Thread Peter Blaha


You said it works in sequential mode.

It also seems to work on a few parallel nodes, but not on all.

Conclusion: Some of your machines are maybe 32 bit machines ???

Type:  lse

It should give you a list oflapw1_x.error files. The one of non-zero 
length are the one which crashed. Compare it to your .machines file and 
you find which machines work and which one do not.



Am 24.04.2020 um 19:24 schrieb Mohad Abbasnejad:

Dear Prof. Laurence Marks

Thank you for your reply.
I tried to run the program for the case which I was sure about it and it 
has been run on other system.
Unfortunately, it was stopped at the first cycle in lapw1 with the 
following error:


 >   stop error

lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown               Unknown  Unknown
libmkl_core.so     145552BF467C  Unknown               Unknown  Unknown
libmkl_def.so      1455506CE1E9  Unknown               Unknown  Unknown
libmkl_def.so      1455506D31C3  Unknown               Unknown  Unknown
libmkl_def.so      1455506B8C72  Unknown               Unknown  Unknown
Image              PC                Routine            Line        Source
forrtl: severe (168): Program Exception - illegal instruction
lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown               Unknown  Unknown
libmkl_core.so     145552BF467C  Unknown               Unknown  Unknown
libmkl_def.so      1455506D11E9  Unknown               Unknown  Unknown
libmkl_def.so      1455506D61C3  Unknown               Unknown  Unknown
libmkl_def.so      1455506BBC72  Unknown               Unknown  Unknown
Image              PC                Routine            Line        Source
forrtl: severe (168): Program Exception - illegal instruction
lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED09C3  Unknown               Unknown  Unknown
libmkl_intel_thre  145553ED43AC  Unknown               Unknown  Unknown
libmkl_core.so     145552BF467C  Unknown               Unknown  Unknown
libmkl_def.so      1455506E21E9  Unknown               Unknown  Unknown
libmkl_def.so      1455506E71C3  Unknown               Unknown  Unknown
libmkl_def.so      1455506CCC72  Unknown               Unknown  Unknown
Image              PC                Routine            Line        Source
forrtl: severe (168): Program Exception - illegal instruction
lapw1              00404A4E  Unknown               Unknown  Unknown
libc.so.6          1455524B30B3  Unknown               Unknown  Unknown
lapw1              00404B4C  Unknown               Unknown  Unknown
lapw1              0042F221  MAIN__                     61 
  lapw1_tmp_.F
lapw1              0040CCB5  calkpt_                   171 
  calkpt_tmp_.F
lapw1              00425769  hns_                      613 
  hns_tmp_.F

lapw1              00413233  dsyr2m_                    75  dsyr2m.f
libmkl_intel_lp64  145554EF0D99  Unknown               Unknown  Unknown

Re: [Wien] error in mixer

2020-04-24 Thread Gavin Abo


In your WIEN2k 19.1 options below, it looks like you are not using ELPA.

Are you using Thomas' patch from:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18777.html

Which is what my modules.patch is at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

As mentioned at the following two links, if want to apply all current 
patches you can install WIEN2k 19.2 unless you want to selectively apply 
19.1 patches to WIEN2k 19.1:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19925.html
http://susi.theochem.tuwien.ac.at/reg_user/updates/

On 4/24/2020 1:25 PM, Mohad Abbasnejad wrote:

Dear Pavel,

Actually not. The following is the content of WIEN2k options I have 
used for compilation.


current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(MKLROOT)/include

current:OMP_SWITCH:-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:FFTWROOT:
current:FFTW_VERSION:
current:FFTW_LIB:
current:FFTW_LIBNAME:
current:LIBXCROOT:
current:LIBXC_FORTRAN:
current:LIBXC_LIBNAME:
current:LIBXC_LIBDNAME:
current:SCALAPACKROOT:
current:SCALAPACK_LIBNAME:
current:BLACSROOT:
current:BLACS_LIBNAME:
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:intel64

Regards,
Mohaddeseh

On Fri, Apr 24, 2020 at 11:46 PM Pavel Ondračka 
mailto:pavel.ondra...@email.cz>> wrote:


> forrtl: severe (168): Program Exception - illegal instruction

Did you compile Wien2k on different machine than you run it now on?
What were your compilation options? This looks like your lapw1 binary
was compiled with some instructions which are not available on the
machine...

Best regards
Pavel

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--
-
Mohaddeseh Abbasnejad,
Assistant Professor of Physics,
Faculty of Physics,
Shahid Bahonar University of Kerman,
Kerman, Iran
P.O. Box 76169-133
Tel: +98 34 31322199
Fax: +98 34 33257434
Cellphone: +98 917 731 7514
E-Mail: m.abbasne...@gmail.com 
Website: academicstaff.uk.ac.ir/moabbasnejad 


-
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