Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Peter Blaha]

Thanks for the report.

Not the most elegant fix, but most simple:

Replace

set atoms=`grep RMT $file.struct|cut -c1-5`

by

set atoms=`grep RMT $file.struct|cut -c1-5|cut -f1 -d' '`

This way you "loose" the info "O 1", instead only O is printed.


Am 27.04.2020 um 18:14 schrieb Luc Fruchter:
Sorry to be back with this again, but it seems that lines for the 
corrected init_orb_lapw script:


set atoms=`grep RMT $file.struct|cut -c1-5`
set nat=$#atoms

will count two atoms instead of one, each time the atom symbol is only 
one character long (because of space between atom and index in the 
array. Like "O 1" vs "Rh1").




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--
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Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Luc Fruchter]

Sorry to be back with this again, but it seems that lines for the 
corrected init_orb_lapw script:


   set atoms=`grep RMT $file.struct|cut -c1-5`
   set nat=$#atoms

will count two atoms instead of one, each time the atom symbol is only 
one character long (because of space between atom and index in the 
array. Like "O 1" vs "Rh1").



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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Gavin Abo]

To add a little to what Prof. Marks has said:

The -NI tells the WIEN2k program to continue an scf calculation with 
existing broyd files.


Perhaps, you have read the following post about save_lapw removing the 
broyd files:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01814.html

From that, you should see why there would be no need for the -NI flag 
in a run_* command just after a save_lapw.


Perhaps, you have read how -NI is useful if a run_* stops as it is still 
converging but has hit the default 40 cycle limit or a cluster 
performing the calculation has a scheduled power outage coming up where 
the calculation won't finish in time and you need to safely stop it 
using a .stop file so that it can be continued later with the -NI:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13945.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12648.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18171.html

Perhaps you have already read the WIEN2k usersguide [1] and posts about 
the importance of save_lapw between run_* commands such as between 
calculations without SO and with SO:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10350.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-April/012432.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02610.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12643.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12781.html

Posts that you might find to have very helpful information for SO and orb:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02807.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06449.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17735.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html

If you have not read those and other related posts in the mailing list 
archive [2], a suggestion would be to read them.


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/

On 4/26/2020 5:38 AM, Laurence Marks wrote:
Definitely not. The -NI tells the mixer it can continue the same 
problem. However, when you add -orb, -so you have changed your problem.


This is different from running init_lapw again, which you don't want 
to do -- you are using the converged density from one phase as input 
to the next.


_
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 Sun, Apr 26, 2020, 05:07 Luc Fruchter > wrote:


># 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



If one should process ORB and SO by steps to help converge to the
groundstate, then shouldn't one run the successive runsp_lapw with
-NI option, in order to initialize with the previous output ?

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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Laurence Marks]

Definitely not. The -NI tells the mixer it can continue the same problem.
However, when you add -orb, -so you have changed your problem.

This is different from running init_lapw again, which you don't want to do
-- you are using the converged density from one phase as input to the next.

_
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 Sun, Apr 26, 2020, 05:07 Luc Fruchter  wrote:

> ># 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
>
>
>
> If one should process ORB and SO by steps to help converge to the
> groundstate, then shouldn't one run the successive runsp_lapw with -NI
> option, in order to initialize with the previous output ?
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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Luc Fruchter]

# 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




If one should process ORB and SO by steps to help converge to the 
groundstate, then shouldn't one run the successive runsp_lapw with -NI 
option, in order to initialize with the previous output ?
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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[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] case.in1c missing for a centrosymmetric case doing U+SO

[Tran, Fabien]

-orb means that lapw1 (when SO is not activated) or lapwso (when SO is 
activated) has to read the U-potential? in case.vorbup/dn and add it to the 
Hamiltonian.

-so (after run_lapw) means that lapwso has to be called in the workflow. There 
is no option -so for lapw1. This is run_lapw which calls lapw0, lapw1, lapw2, 
lapwso, etc.



From: Wien  on behalf of Luc Fruchter 

Sent: Thursday, April 23, 2020 7:31 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

Thanks for your very kind help: the whole process runs with no error error now.
(I am still puzzled what the -orb and -so options in lapw1 are for: in my mind, 
this should have called the lapwso -orb extra process that you pointed).

I summarize correct steps for future readers:

initialize spin-polarized case
init_orb_lapw -orb (remove extra equivalent atoms in files)
init_so_lapw (polarized: yes / use new struct. either yes and no)
copy case.indm to case.indmc
runsp_lapw -org -so (-p)
create case.klist_band
lapw1 -up -band (-p)
lapw1 -dn -band (-p)
lapso -up -orb (-p)
insert Ef in case.inso
spaghetti -up -so

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[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Luc Fruchter]

Thanks for your very kind help: the whole process runs with no error 
error now.
(I am still puzzled what the -orb and -so options in lapw1 are for: in 
my mind, this should have called the lapwso -orb extra process that you 
pointed).


I summarize correct steps for future readers:

initialize spin-polarized case
init_orb_lapw -orb (remove extra equivalent atoms in files)
init_so_lapw (polarized: yes / use new struct. either yes and no)
copy case.indm to case.indmc
runsp_lapw -org -so (-p)
create case.klist_band
lapw1 -up -band (-p)
lapw1 -dn -band (-p)
lapso -up -orb (-p)
insert Ef in case.inso
spaghetti -up -so

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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Fecher, Gerhard]

you did not follow completely the initso !
it should create the in1c, if you apply spin orbit interaction in the spin 
polarised calculation then you don't have inversion symmetry anymore., that's 
clearly described in the manual.

I suggest you should use strictly w2web and follow its scheme for 
initialisation of SO, and don't try to "invent" an own scheme by neglecting 
necessary steps.
For beginnners this is the savest way

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 Luc Fruchter 
[luc.fruch...@u-psud.fr]
Gesendet: Donnerstag, 23. April 2020 16:24
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

>When SO is activated, this is lapwso (and not lapw1) which adds the U-potential
>to the Hamiltonian matrix (have a look at the file :log).

Thanks for rectifying (you probably mean 'adds SO'). I should have written for 
the actual scheme
"lapw1 -up -band -orb -so" which may be, from U.G. program flow in p.44, has 
lapw1 call lapwso by itself ?
Still, I do not understand this requirement for case.in1c file from lapw1 ?


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[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Luc Fruchter]

When SO is activated, this is lapwso (and not lapw1) which adds the U-potential 
to the Hamiltonian matrix (have a look at the file :log).


Thanks for rectifying (you probably mean 'adds SO'). I should have written for 
the actual scheme
"lapw1 -up -band -orb -so" which may be, from U.G. program flow in p.44, has 
lapw1 call lapwso by itself ?
Still, I do not understand this requirement for case.in1c file from lapw1 ?

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Re: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Tran, Fabien]

Hi,

When SO is activated, this is lapwso (and not lapw1) which adds the U-potential 
to the Hamiltonian matrix (have a look at the file :log). So, for band 
structure it should be:

x lapw1 -band -up

x lapw1 -band -dn

x lapwso -up -orb?



From: Wien  on behalf of Luc Fruchter 

Sent: Thursday, April 23, 2020 3:28 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] case.in1c missing for a centrosymmetric case doing U+SO

Dear all,

I have been trying to perform U+SO comptations on Sr2RhO4 to get a 
bandstructure.

My scheme is the following:

Initialize spin-polarized case
init_orb_lapw -orb
init_so_lapw
runsp_lapw -orb -so
define case.klist_band
lapw1 -up -band -orb
lapw1 -dn -band -orb
put Fermi energy in case.scf
spaghetti -up -so

This works well for instance for ZnO, which does not have an inversion symmetry 
(and so initialize a case.in1c file - see below).
For Sr2RhO4 (group 142, inversion present), symmetso in "init_so_lapw" step 
will not detect symmetries others than group A or B, and so proposes no change 
for the group (I assume I can keep the old case.struct file when asked, but the 
other option makes no difference for the error).

However, step lapw1 will stop,  looking for case.inc1 file, that is as for a 
case with no inversion symmetry (and this file is indeed not present at this 
step). Probably some basic misunderstanding, but this seems to be in 
contradiction with the case group symmetry after symmetso ?

Thanks for help

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[Wien] case.in1c missing for a centrosymmetric case doing U+SO

[Luc Fruchter]

Dear all,

I have been trying to perform U+SO comptations on Sr2RhO4 to get a 
bandstructure.


My scheme is the following:

Initialize spin-polarized case
init_orb_lapw -orb
init_so_lapw
runsp_lapw -orb -so
define case.klist_band
lapw1 -up -band -orb
lapw1 -dn -band -orb
put Fermi energy in case.scf
spaghetti -up -so

This works well for instance for ZnO, which does not have an inversion 
symmetry (and so initialize a case.in1c file - see below).
For Sr2RhO4 (group 142, inversion present), symmetso in "init_so_lapw" 
step will not detect symmetries others than group A or B, and so 
proposes no change for the group (I assume I can keep the old 
case.struct file when asked, but the other option makes no difference 
for the error).


However, step lapw1 will stop,  looking for case.inc1 file, that is as 
for a case with no inversion symmetry (and this file is indeed not 
present at this step). Probably some basic misunderstanding, but this 
seems to be in contradiction with the case group symmetry after symmetso ?


Thanks for help

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