[Wien] space group of the structure

[shaymlal dayananda]

Dear Users and developers
Space group of my structure is 38 /C2mm (orthorhombic). But this is not in 
WIEN2k given space group. So what structure symmetry I should select? 

Thank you in advance
Chami___
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Re: [Wien] Wien2k-parallel calculation

[shaymlal dayananda]

Dear Gain Abo
Thank you very much for the reply. 
As you guessed correctly I have not added the option -p to the optimize.job 
Truly. , I didn't know I have to do that. 

Now I change my script as "runsp_lapw -p -ec 0.001"
 Please let me know whether that is correct?  

Thank you for your attention 

Chami




On Tue, 2/28/17, Gavin Abo <gs...@crimson.ua.edu> wrote:

 Subject: Re: [Wien] Wien2k-parallel calculation
 To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
 Date: Tuesday, February 28, 2017, 7:23 AM
 
 I'm doubtful that
 anyone can help with the information that you have 
 provided.
 
 I
 assume those scripts like qsub168h_1c are calling your
 optimize.job 
 file.  If I remember
 correctly, the default optimize.job is generated 
 from a template for a serial calculation.  The
 first thing to check 
 would likely be: did
 you add the -p switch to the run[sp]_lapw statement 
 in the optimize.job file that you are using for
 the calculation?
 
 On
 2/27/2017 11:08 AM, shaymlal dayananda wrote:
 > Dear developers
 >
 > I am using WIEN2k module which I am using
 is in a supercomputer 
 > located elseware
 and I remotely use it. I don't have a way to create 
 > my own machine files, instead I use
 prepared machine files by them. 
 > They
 have linked those scripts to my interface with different
 options. 
 > (such as 8core_168hrs,
 16cores_168hrs, 8core_ 8hrs...etc) Then I 
 > select most suitable one to run my
 case.
 >
 > Now I was
 doing a volume optimization of my case with spin and spin
 
 > polarization added. Since the
 calculation is quite big with my complex 
 > structure, I selected 32core_168 hrs
 machine file with 2048Mb memory. 
 > But
 my supercomputer supporter contacted me and told that even
 though 
 > I have requested 32 cores, that
 job is running only with a single 
 >
 core. What exactly he has written me is copied below. But I
 am not 
 > sure this. When I read roughly
 (I have only very little knowledge on 
 >
 this software installing side) the user guide what I
 understood is it 
 > is possible to run
 parallel with some MPI libraries.  But I wanted to 
 > get this clarified from you.
 >
 > What he has said is
 ..
 >
 > I noticed that
 for the job you are running now you requested 32 cores 
 > but the executable is serial and is
 running on one core. With that 
 > said,
 for the schedule those requested resources count and can
 bring 
 > down the priority for your jobs
 because it is like you are using the 
 >
 whole 32 cores but for your computation you are just using
 one core. I 
 > checked the executable of
 wien2k, I find out that there are some of 
 > them parallel and others are serial. The
 parallel programs are those 
 > with
 'mpi' in their name like (*dstart_mpi hfc_mpi 
 hf_mpi  lapw0_mpi  
 > lapw1c_mpi 
 lapw1_mpi lapw2c_mpi  lapw2_mpi  lapwso_mpi  nmrc_mpi 
 > nmr_mpi*). So the others are serial. If
 you pick one of the programs 
 > mentioned
 above (with mpi in their name), you can use one of the 
 > scripts (*qsub48h_8c, qsub4h_8c,
 qsub72h_16c, qsub168h_8c, qsub168h_32c,**
 > qsub168h_64c, qsub8h_8c*). Otherwise, if
 you pick another program 
 > (different
 from the previous ones), in this case, your program is 
 > serial and to run it, you can use the new
 script I just created 
 > (*qsub168h_1c*).
 It should appear already in your interface.
 >
 > Thank you for your
 time
 >
 > Chami
 
 -Inline Attachment Follows-
 
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[Wien] Wien2k-parallel calculation

[shaymlal dayananda]

Dear developers
I am using WIEN2k module which I am using is in a supercomputer located 
elseware and I remotely use it. I don't have a way to create my own machine 
files, instead I use prepared machine files by them. They have linked those 
scripts to my interface with different options. (such as 8core_168hrs, 
16cores_168hrs, 8core_ 8hrs...etc) Then I select most suitable one to run my 
case.
Now I was doing a volume optimization of my case with spin and spin 
polarization added. Since the calculation is quite big with my complex 
structure, I selected 32core_168 hrs machine file with 2048Mb memory. But my 
supercomputer supporter contacted me and told that even though I have requested 
32 cores, that job is running only with a single core. What exactly he has 
written me is copied below. But I am not sure this. When I read roughly (I have 
only very little knowledge on this software installing side) the user guide 
what I understood is it is possible to run parallel with some MPI libraries.  
But I wanted to get this clarified from you. 

What he has said is ..
I noticed that for the job you are running now you requested 32 cores but the 
executable is serial and is running on one core. With that said, for the 
schedule those requested resources count and can bring down the priority for 
your jobs because it is likeyou are using the whole 32 cores but for your 
computation you are just using one core. I checked the executable of wien2k, I 
find out that there are some of them parallel and others are serial. The 
parallel programs are those with 'mpi' in their name like (dstart_mpi hfc_mpi  
hf_mpi  lapw0_mpi  lapw1c_mpi  lapw1_mpi  lapw2c_mpi  lapw2_mpi  lapwso_mpi  
nmrc_mpi  nmr_mpi). So the others are serial. If you pick one of the programs 
mentioned above (with mpi in their name), you can use one of the scripts 
(qsub48h_8c,qsub4h_8c, qsub72h_16c, qsub168h_8c, qsub168h_32c,
qsub168h_64c, qsub8h_8c). Otherwise, if you pick another program (different 
from the previous ones), in this case, your program is serial and to run it, 
you can use the new script I just created (qsub168h_1c). It shouldappear 
already in your interface.
Thank you for your time

Chami
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Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

[shaymlal dayananda]

Dear Pro. Gerhard

Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw 
-orb -so " when I do volume optimization too. Because before I do volume opt. I 
followed1. run[sp]_lapw  : for normal scf with sp  then saved with " save_lapw 
2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved3. LDA+U with 
"runsp lapw -orb -so"

Next thing I want is to do volume optimization. But I am not sure whether I 
needs to use orb/so since I already added them?  Or can I go directly to volume 
optimization with "runsp lapw -orb -so" skipping the three steps I mentioned 
above.
I am sorry for my basic questions. Your answer helps me to do this correct.
Thank you in advance

Chami
 

On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard" 
<fec...@uni-mainz.de> wrote:
 

 Did you read the manual ?
Which switches do you need for LDA  + U etc. calculations ?
Why don't you use them ?

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 shaymlal 
dayananda [kcsdayana...@yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 19:58
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Developers and WIEN2k users

I am quite new to WIEN2k code even though have tried examples and have some 
basic idea how to use it. I need your help to solve my problem regarding a 
Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an 
inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 
and 6 eV) values to see how it affect to the lattice constant. I followed the 
following steps as in NiO example.

1. Normal SCF with spin polarization(SP) with GGA
2. then Scf+SP+U
3. then SCF+SP+U+SO
4. Next I did volume optimization and got the V0

for all the U up to 6 eV.

But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 
optimization)

I appreciate if someone could advice me on this.

Thank you
Chami
PhD candidate
Kyushu University

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[Wien] How to do volume optimization with HUbbard-U+SO+SP

[shaymlal dayananda]

Dear Developers and WIEN2k users
I am quite new to WIEN2k code even though have tried examples and have some 
basic idea how to use it. I need your help to solve my problem regarding a 
Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an 
inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 
and 6 eV) values to see how it affect to the lattice constant. I followed the 
following steps as in NiO example. 

1. Normal SCF with spin polarization(SP) with GGA2. then Scf+SP+U
3. then SCF+SP+U+SO4. Next I did volume optimization and got the V0
for all the U up to 6 eV.
But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 
optimization)

 I appreciate if someone could advice me on this.
Thank you 
ChamiPhD candidateKyushu University

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[Wien] problem in parallel mode calculation

[shaymlal dayananda]

Dear developers and users
I was trying to do a volume optimization and scf calculation with spin 
polarization in parallel mode. But my both the jobs crashes and I got the 
following error file. However both cases run correctly when parallel mode is 
removed.

'LAPW2' - can't open unit: 30    
 'LAPW2' -    filename: case.energyup_1 
**  testerror: Error in Parallel 
LAPW2.
Also in STDOUT , I see the following particular errors. (

...
bash: lapw1: command not found...
.
FERMI - Error
grep: *scf1dn*: No such file or directory
0.381u 0.507s 1:12.66 1.2%    0+0k 128+1736io 1pf+0w
Test-TiC-VOl-parallel.scf1dn_1: No such file or 
directory..

I copied my machine file and the job file here. But I think this is not correct 
and I am not sure whether I needs to have lines for lapw2 and lapwsp 
separately. Any help to get corrected this is highly appreciated. 

".machnes" file.#
lapw0:n024  n225  n220  n218  n045  n044  n043  n043  
1:n024
1:n225
1:n220
1:n218
1:n045
1:n044
1:n043
1:n043
granularity:1
extrafine:1
..
job file is copied below.

# example for 8 nodes
#PBS -l procs=8
#PBS -l pmem=2048mb
#PBS -l walltime=4:00:00 

module load wien2k

# change into your working directory
cd $PBS_O_WORKDIR
#start creating .machines
cat $PBS_NODEFILE |cut -c1-6 >.machines_current
aa=`cat .machines_current | wc -l`
echo '#' > .machines

# example for an MPI parallel lapw0 
echo -n 'lapw0:' >> .machines
i=1
while [ $i -lt $aa ]
do
echo -n `cat $PBS_NODEFILE |head -$i | tail -1` ' ' >>.machines
i=$((i+1))
done
echo  `cat $PBS_NODEFILE |head -$i|tail -1` ' ' >>.machines

#example for k-point parallel lapw1/2
i=1
while [ $i -le $aa ]
do
echo -n '1:' >>.machines
head -$i .machines_current |tail -1 >> .machines
i=$((i+1))
done

echo 'granularity:1' >>.machines
echo 'extrafine:1' >>.machines

#define here your WIEN2k command




Thank you
Chami





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Re: [Wien] Fw: Optical property calculation when spin orbit added

[shaymlal dayananda]

 
mentioned before about some of the headaches of trying to maintain an old 
version of the code by yourself 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11071.html ].
 
 On 7/12/2017 11:10 AM, shaymlal dayananda wrote:
  
 Dear Dr. Abo And Dr. Bhamu 
  Thank you very much for your comments and advices. I was trying to follow 
your instructions and waited to see their results before to reply. 
  After some efforts i could get case.vectorsoup, case.vectorsodn files are now 
in my working directory. But still they are empty. 
  
  I am using remote computers and thus I do not have much freedom to do my own. 
Our supporter in the supercomputers adviced me not to add "export SCRATCH=./" 
as (according to him) it send the files to logging nodes. Instead he added 
"export SCRATCH=$PBS_O_WORKDIR" in my jobscript. This created the empty 
case.vectorsoup, case.vectorsodn in the working directory.
  
   Could you please tell me ;  Is the requirement of "export SCRATCH=./" only 
to get those files to working directory or does it has any issue with those 
generated files. ?? Further I do not see uplapwso.def in the directory!!
  
  Part of  lapwso.def is below. 
  
  
  4 ,'NiO-14.in1',   'old',    'formatted',0   
 5 ,'NiO-14.inso', 'old',    'formatted',0
 6 ,'NiO-14.outputso',   'unknown','formatted',0
 8 ,'NiO-14.scfso',   'unknown','formatted',0
 9 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectordn',    'old',    
'unformatted',9000
 10 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorup',    'unknown',    
'unformatted',9000
 18,'NiO-14.vspdn',  'old','formatted',0
 19,'NiO-14.vspup',  'unknown','formatted',0
 20 ,'NiO-14.struct',    'old',    'formatted',0
 22,'NiO-14.vnsdn',  'old','formatted',0
 23,'NiO-14.vnsup',  'unknown','formatted',0
41,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsodn',  
'unknown','unformatted',9000
42,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup',  
'unknown','unformatted',9000
 44,'NiO-14.vect1',  'unknown','unformatted',9000
 45,'NiO-14.normsodn',  'unknown','formatted',0
  
  Thank you in advance. 
  Chami
   
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Re: [Wien] Fw: Optical property calculation when spin orbit added

[shaymlal dayananda]

Dear Dr. Abo
Thank you for your instruction. I already have tried that post in the forum. It 
also gave me the same error for "x lapwso -up".
About the inso file; Yes I do have case.inso in the working directory and it is 
copied bellow. Please have a look on it and please tell me if something is 
wrong in it. In my system I have two uranium and five oxygen. If I am correct, 
I should not add RLO in optics, and so, I believe the last three lines are 
correct.

WFFIL
 4  1  0  llmax,ipr,kpot 
 -12.   5.   emin,emax (output energy window)
   0.  1.  0. direction of magnetization (lattice vectors)
 NX   number of atoms for which RLO is added
 NX1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0    number of atoms for which SO is switch off; atoms

Thank you in advance.
Chami 

On Thursday, July 6, 2017 12:35 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:
 

  It has been awhile such that I don't remember, but I believe it was 
recommended not to use runsp_lapw with "-s lapw1 -e lcore" anymore as seen in 
the post at [1] even though you still find a reference to it in the WIEN2k 17.1 
usersguide under the optic section "8.17.1 Execution" on page 177 [2]. However, 
the above issue might come later after you have addressed the current problem.  
The error shows that there is a problem with your SCFsp-U-SO.inso.  Do you 
still have the file in your WIEN2k working directory from when it was created 
by initso_lapw?  Perhaps it got moved when you did the save_lapw. 
  [1]http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12365.html
  [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
 
 On 7/6/2017 9:25 AM, shaymlal dayananda wrote:
  
  Dear Dr. Karel 
  Thank you very much for your support. I tried your method. But command " 
runsp_lapw -s lapw1 -e lcore -orb -so" didn't complete.  The error is copied 
below. 
   LAPW1 END
 3730.384u 22.548s 1:02:35.44 99.9%  0+0k 112072+4310136io 8pf+0w
  LAPW1 END
 3711.461u 21.067s 1:02:13.63 99.9%  0+0k 114088+4310888io 12pf+0w
 forrtl: severe (64): input conversion error, unit 5, file SCFsp-U-SO.inso
 Image  PC    Routine    Line    Source 
 
 lapwso 00477C6A  Unknown   Unknown  Unknown
 lapwso 00475867  Unknown   Unknown  Unknown
 lapwso 0041D3C8  init_ 124  init.F
 lapwso 00422A66  MAIN__    185  lapwso.F
 lapwso 00404706  Unknown   Unknown  Unknown
 libc.so.6  2B6606CF8D1D  Unknown   Unknown  Unknown
 lapwso 004045B9  Unknown   Unknown  Unknown
 0.053u 0.021s 0:00.89 7.8%  0+0k 3032+16io 4pf+0w
 
 >   stop error
  
 I already have completed and saved the SCF for spin polarized calculation with 
hubbard-U and SO. When I follow the interface it crashed at "view 
case.outputjoint". It says cann't open case.outputjoint 
  Thank you for your great help. 
  Chami
 
 
  
  
  From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Karel 
Vyborny <vybor...@fzu.cz>
  Sent: Wednesday, July 5, 2017 7:33 AM
  To: A Mailing list for WIEN2k users
  Subject: Re: [Wien] Optical property calculation when spin orbit added
  
  Hello Chami,
  here's an example of command sequence I used recently (using version 14)
  to calculate case.epsilonup with both SO and Hubbard U.
  
  init_lapw
  initso_lapw
  runsp_lapw -orb -so
  # edit case.in2c (replace TOT by FERMI)
  runsp_lapw -s lapw1 -e lcore -orb -so
  x optic -c -orb -so -up
  x joint -orb -so -up
  x kram -up
  
  Hope it helps. Ask me (preferably on my private email) if you also want to
  check the input files.
  
  Karel
  
  
  
  
  --- x ---
  dr. Karel Vyborny
  Fyzikalni ustav AV CR, v.v.i.
  Cukrovarnicka 10
  Praha 6, CZ-16253
  tel: +420220318459
  
  
  On Tue, 4 Jul 2017, shaymlal dayananda wrote:
  
  > Dear Prof. Blaha and developers.
  >
  > I am using Wien2k 14.1 version. I need to calculate the optical absorption
  > spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling
  > and  hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.
  > Now I want to calculate the absorption spectrum. I followed the userguide
  > and continued with the given steps (pg 173). But it gave me errors. When I
  > go trough the forum, I noticed some steps are changed. But I couldn't catch
  > the correct way. I tried several suggestions, but all failed.
  >
  > Could you please let me know the correct way to follow for absorption
  > spectrum for a system with SP, SO and Hubbard-U added. ?
  >
  > Th

Re: [Wien] Fw: Optical property calculation when spin orbit added

[shaymlal dayananda]

Dear Dr. Abo And Dr. Bhamu
Thank you very much for your comments and advices. I was trying to follow your 
instructions and waited to see their results before to reply.
After some efforts i could get case.vectorsoup, case.vectorsodn files are now 
in my working directory. But still they are empty. 

I am using remote computers and thus I do not have much freedom to do my own. 
Our supporter in the supercomputers adviced me not to add "export SCRATCH=./" 
as (according to him) it send the files to logging nodes. Instead he added 
"export SCRATCH=$PBS_O_WORKDIR" in my jobscript. This created the empty 
case.vectorsoup, case.vectorsodn in the working directory.

Could you please tell me ;  Is the requirement of "export SCRATCH=./" only to 
get those files to working directory or does it has any issue with those 
generated files. ??Further I do not see uplapwso.def in the directory!!

Part of  lapwso.def is below. 


4 ,'NiO-14.in1',   'old',    'formatted',0   
5 ,'NiO-14.inso', 'old',    'formatted',0
6 ,'NiO-14.outputso',   'unknown','formatted',0
8 ,'NiO-14.scfso',   'unknown','formatted',0
9 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectordn',    'old',    
'unformatted',9000
10 ,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorup',    'unknown',    
'unformatted',9000
18,'NiO-14.vspdn',  'old','formatted',0
19,'NiO-14.vspup',  'unknown','formatted',0
20 ,'NiO-14.struct',    'old',    'formatted',0
22,'NiO-14.vnsdn',  'old','formatted',0
23,'NiO-14.vnsup',  'unknown','formatted',0
41,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsodn',  
'unknown','unformatted',9000
42,'/global/scratch/WIEN2k/NiO-14/NiO-14.vectorsoup',  
'unknown','unformatted',9000
44,'NiO-14.vect1',  'unknown','unformatted',9000
45,'NiO-14.normsodn',  'unknown','formatted',0

Thank you in advance.
Chami



 

   

 On Sunday, July 9, 2017 10:10 AM, Gavin Abo  wrote:
 

  You should be able to use "x optic -so [-up]" without "-c", because the x 
script part of the command should automatically detect and add it if it is 
needed [1].  If you are interested in the details of how that is done, I think 
it is lines 377 to 381 in the x_lapw script file of WIEN2k 17.1. Also, there 
should be no difference between "opticc" and "optic -c". As seen on line 139 in 
x_lapw, "-c" sets "cmplx = c".
  set cmplx = c
   On lines 422 to 423, "opticc" also sets "cmplx = c":
  else if ($command == opticc) then
   set cmplx = c So both "opticc" and "optic -c" will run the executable 
"opticc" as seen by lines 1027 to 1028:
  case optic:
 set exe = $command$cmplx$para
  as $command = optic and $cmplx = c such that $command$cmplx = opticc.
  [1]http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12330.html
  On 7/9/2017 9:15 AM, Dr. K. C. Bhamu wrote:
  
 A correction on "opticc": 
 
  On the page number 176 of UG it is mentioned that: "In systems without 
inversion symmetry, the complex version opticc must be executed." 
  On the page number 177 under the section 8.17.1, we see  run optic: x opticc 
-so [-up]. So what have followed by Chami was okay.
  
  But, in many threads on the mailing list it is mentioned that for the complex 
system we do not need to add "-c: and recent versions of the Wien2k will take 
care of it. Also, when we run init_lapw for a simple case and a complex case, 
we see for "x dstart" that for simple systems wien2k consider only "x dstart" 
and for complex cases it includes "x dstart -c". 
  
  Could you please tell me what is the difference between "opticc" and "optic 
-c". Do we really need to add "-c" with optic or the latest version of Wien2k 
will automatically take care about "-c" switch? 
  Regards Bhamu     
   

 Dr. K. C. Bhamu
 (UGC-Dr. D. S. Kothari Postdoc Fellow)
 Department of Physics
 Goa University, Goa-403 206
 India
 Mob. No.  +91-9975238952   
 On Sun, Jul 9, 2017 at 8:24 PM, Gavin Abo  wrote:
 
  
 
  But now when  "x opticc -so -orb -up " it keep crashing. I do not have 
case.vectorsoup file really. How I create it.? 
  ERROR: 
  'OPTIC' -  can't open unit: 10    
  'OPTIC' -  filename: /scratch/10820461.yak.local/ SCFsp-U-SO.vectorsoup   
  'OPTIC' -  status: OLD  form: UNFORMATTED
   
 
 In "Table 4.3: Input and output files of main programs in an SCF cycle" on 
page 36 of the WIEN2k 17.1 usersguide [1] under the generates column for 
LAPWSO, you should see "case.vectorso" for the non-spin polarized case.  From 
that, it could be inferred that "case.vectorsoup" is expected to be created by 
it for the spin-polarized case.
 
 So, it should have been created when you did "x lapwso -up".
 
 You might check SCRATCH in your .bashrc:
 
 username@computername:~/ wiendata/test$ grep "export SCRATCH" ~/.bashrc
 export SCRATCH=./ <- This is likely set to "/scratch/10820461.yak.local/" in 
your system instead of "./".
 
 Sometimes the SCRATCH may need to 

[Wien] Fw: Optical property calculation when spin orbit added

[shaymlal dayananda]

Dear Dr. Abo
Thank you very much for your advice. My calculation didn't crash when I change 
case.inso with NX=0 and deleting NX1.So far I have run : 
1. SCF with sp/hubbard-U/SO2. x kgen -so#changed TOT to FERMI in case.in2c
3. x lapw1 -up
4. x lapw1 -dn
5. x lapwso -up
6. x lapw2 -so -fermi -up
7. x lapw2 -so -fermi -dn
8  x lcore -up
9. x lcore -dn
Those jobs finished successfully. log file shows it (copied below) 
 LAPW1 END
4878.000u 20.900s 1:21:40.75 99.9%    0+0k 0+5080656io 0pf+0w
 LAPW1 END
4740.017u 20.368s 1:19:21.83 99.9%    0+0k 0+5073720io 0pf+0w
LAPWSO END
591.002u 11.949s 10:04.62 99.7%    0+0k 2920+17527328io 1pf+0w
LAPW2 - FERMI; weighs written
0.638u 0.053s 0:01.05 64.7%    0+0k 0+11440io 0pf+0w
LAPW2 - FERMI; weighs written
0.624u 0.055s 0:00.70 95.7%    0+0k 0+11440io 0pf+0w
 CORE  END
0.060u 0.011s 0:00.11 63.6%    0+0k 0+760io 0pf+0w
 CORE  END
0.050u 0.011s 0:00.18 33.3%    0+0k 0+760io 0pf+0w

But now when  "x opticc -so -orb -up " it keep crashing. I do not have 
case.vectorsoup file really. How I create it.?
ERROR:
'OPTIC' -  can't open unit: 10   
 'OPTIC' -  filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup   
 'OPTIC' -  status: OLD  form: UNFORMATTED


I have case.inop in the folder. It is copied below. My system is orthorhombic, 
so I believe I have to get xx,yy,zz only.

9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
3 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2
3 Re zz
OFF   ON/OFF   writes MME to unit 4

I have other two questions too. Sorry for too many questions. But I really need 
to get confirm these.

1. In my case I have all spin/Hubbard-U/SO. So do I need to add  "-so -orb" 
with kgen, lapw1 -up/dn and lapw2 -up/dn ?02. When compare userguide(PG177) 
with interface, in w2web there is an additional step to add both spins before 
"kram". So if it needs how do I do that when I run the commands through 
terminal?
Thank you for your guidance.Chami

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[Wien] Optical property calculation when spin orbit added

[shaymlal dayananda]

Dear Prof. Blaha and developers.
I am using Wien2k 14.1 version. I need to calculate the optical absorption 
spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling and  
hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.Now I want to 
calculate the absorption spectrum. I followed the userguide and continued with 
the given steps (pg 173). But it gave me errors. When I go trough the forum, I 
noticed some steps are changed. But I couldn't catch the correct way. I tried 
several suggestions, but all failed.
Could you please let me know the correct way to follow for absorption spectrum 
for a system with SP, SO and Hubbard-U added. ?
Thank you in advance.
Chami


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[Wien] question on optical property calculation

[shaymlal dayananda]

Dear Wien2k users
I am little bit confused with the definition of the calculated optical property 
components. For instant, Im_epsilon_xx; what is the correct definition of this?
Is this the "IM_epsilon along x-direction when the external electric field is 
parallel to x-direction?" 
Further, if I have added spin orbital coupling along [010] direction, does that 
definition to the Im_epsilon_xx change?
I have another question regarding the SCISSOR_OPERATOR. When I think, this is 
used to match the band gaps when we have a smaller theoretical value than the 
experimental one. If anyone have some idea, please let me know whether it is a 
must for any semiconductor (metal oxide)?
For my case my calculated band gap is greater than the experimental one. Is 
there a way to get this matched to the experimental one ?
I am very much grateful for your help on the success of my project.
Thank you in advanceChami
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[Wien] Fw: Error in hub-U calculation

[shaymlal dayananda]

 On Tuesday, June 19, 2018 5:52 PM, shaymlal dayananda 
 wrote:
 

 Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission 
manager. I am trying to do some test cases. Unfortunately our computer 
supporters could not make the job submission script with interface, so I do it 
manually.
I tested the scf calculation with " runsp_lapw  -NI -p  -ec 0.0001 -cc 0.001 ". 
It completed without problem.
However for adding hubbard-U , job crashes. I have created case.indm, 
case.indmc and case.inorb file and used the command "runsp_lapw  -NI -p -dm 
-orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in 
Vorb" in uporb.error. I couldn't find any message in any relevant file.
But it runs in single mode with "runsp_lapw  -NI -p -dm -orb -ec 0.0001 -cc 
0.001". Please help me to get corrected the parallel mode calculation. I 
appreciate any advice.
I copied the dayfile and the uporb.def in my parallel mode calculation. 





case.dayfile is ;

Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000
on gra144 with PID 28448
using WIEN2k_17.1 (Release 30/6/2017) in 
/home/software/Build_WIEN2k_17.1_M01/bin
    start     (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go)
    cycle 1     (Tue Jun 19 19:42:02 EDT 2018)     (140/99 to go)
>   lapw0  -p    (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT 
>2018
 .machine0 : processors
running lapw0 in single mode
8.273u 0.309s 0:09.17 93.4%    0+0k 163816+12104io 654pf+0w
>   orb -up -p    (19:42:12) 0.000u 0.037s 0:00.13 23.0%    0+0k 7248+32io 
>23pf+0w
error: command   /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def   failed

>   stop error

UPORB.DEF:
 5,'UB-8.5-5000.inorb', 'old',    'formatted',0
 6,'UB-8.5-5000.outputorbup',   'unknown','formatted',0
 9,'UB-8.5-5000.dmatdn',  'unknown','formatted',0
10,'UB-8.5-5000.dmatup',  'unknown','formatted',0
20,'UB-8.5-5000.struct',    'old',    'formatted',0
31,'UB-8.5-5000.br1orbup',    'unknown','unformatted',0
32,'UB-8.5-5000.br2orbup',    'unknown','unformatted',0
12,'UB-8.5-5000.vorbup', 'unknown','formatted',0
13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0
14,'UB-8.5-5000.energyup_1',  'unknown','formatted',0
18,'UB-8.5-5000.vspup',   'unknown','formatted',0
21,'UB-8.5-5000.scforbup',  'unknown','formatted',0
50,'UB-8.5-5000.eeceup',    'unknown','formatted',0







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[Wien] Error in hub-U calculation

[shaymlal dayananda]

Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission 
manager. I am trying to do some test cases. Unfortunately our computer 
supporters could not make the job submission script with interface, so I do it 
manually.
I tested the scf calculation with " runsp_lapw  -NI -p  -ec 0.0001 -cc 0.001 ". 
It completed without problem.
However for adding hubbard-U , job crashes. I have created case.indm, 
case.indmc and case.inorb file and used the command "runsp_lapw  -NI -p -dm 
-orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in 
Vorb" in uporb.error. I couldn't find any message in any relevant file.
But it runs in single mode with "runsp_lapw  -NI -p -dm -orb -ec 0.0001 -cc 
0.001". Please help me to get corrected the parallel mode calculation. I 
appreciate any advice.
I copied the dayfile and the uporb.def in my parallel mode calculation. 





case.dayfile is ;

Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000
on gra144 with PID 28448
using WIEN2k_17.1 (Release 30/6/2017) in 
/home/software/Build_WIEN2k_17.1_M01/bin
    start     (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go)
    cycle 1     (Tue Jun 19 19:42:02 EDT 2018)     (140/99 to go)
>   lapw0  -p    (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT 
>2018
 .machine0 : processors
running lapw0 in single mode
8.273u 0.309s 0:09.17 93.4%    0+0k 163816+12104io 654pf+0w
>   orb -up -p    (19:42:12) 0.000u 0.037s 0:00.13 23.0%    0+0k 7248+32io 
>23pf+0w
error: command   /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def   failed

>   stop error

UPORB.DEF:
 5,'UB-8.5-5000.inorb', 'old',    'formatted',0
 6,'UB-8.5-5000.outputorbup',   'unknown','formatted',0
 9,'UB-8.5-5000.dmatdn',  'unknown','formatted',0
10,'UB-8.5-5000.dmatup',  'unknown','formatted',0
20,'UB-8.5-5000.struct',    'old',    'formatted',0
31,'UB-8.5-5000.br1orbup',    'unknown','unformatted',0
32,'UB-8.5-5000.br2orbup',    'unknown','unformatted',0
12,'UB-8.5-5000.vorbup', 'unknown','formatted',0
13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0
14,'UB-8.5-5000.energyup_1',  'unknown','formatted',0
18,'UB-8.5-5000.vspup',   'unknown','formatted',0
21,'UB-8.5-5000.scforbup',  'unknown','formatted',0
50,'UB-8.5-5000.eeceup',    'unknown','formatted',0





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[Wien] Error in Hub-U calculation

[shaymlal dayananda]

Dear Prof.Blaha
This is a reply to my original question 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But 
I couldn't directly send the reply because it went for moderator approval two 
times and didn't appear in the mailing list. So I am sending this as a new 
mail. Sorry for the incontinence and I am waiting for your reply.
 
Thank you for your reply, I tried your instructions, but I am afraid that I am 
still getting the same error.
This is what I did1. I copied case.energyup/dn as case.energyup_1/dn_12 copied 
case.dmatup_old and case.dmatup_old to case.dmatup and case.dmatup3. removed  
*.bro*  ( But there were no files)
And rerun the job script. But again I got the same error I got before. I 
noticed that now the energyup_1 file is empty again and case.enegydn_1 is 
missing. 

I repeated this in fresh directory, but nothing changes. My lapw with spin 
polarization runs without any problem. Only this hubard U inclusion gives 
troubles. Can this be an issue with my job script (attached in the previous 
reply) or installation?
Thank you and I appreciate your valuable advice and support.
Daya___
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Re: [Wien] Error in Hub-U calculation

[shaymlal dayananda]

Dear William
It is a error (messed up with another case.dayfile ) in the mail when I copy 
the day file to the mail, other than that , the problem and the errors are the 
same.
Thank youDaya
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[Wien] error in hub-U

[shaymlal dayananda]

Dear developers and users
We have recently got installed WIEN2k 17.1 and it uses slurm job submission 
manager. I am trying to do some test cases. Unfortunately our computer 
supporters could not make the job submission script with interface, so I do it 
manually.
I tested the scf calculation with " runsp_lapw  -NI -p  -ec 0.0001 -cc 0.001 ". 
It completed without problem.
However for adding hubbard-U , job crashes. I have created case.indm, 
case.indmc and case.inorb file and used the command "runsp_lapw  -NI -p -dm 
-orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in 
Vorb" in uporb.error. I couldn't find any message in any relevant file.
But it runs in single mode with "runsp_lapw  -NI -p -dm -orb -ec 0.0001 -cc 
0.001". Please help me to get corrected the parallel mode calculation. I 
appreciate any advice.
I copied the dayfile and the uporb.def in my parallel mode calculation. 





case.dayfile is ;

Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000
on gra144 with PID 28448
using WIEN2k_17.1 (Release 30/6/2017) in 
/home/software/Build_WIEN2k_17.1_M01/bin
    start     (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go)
    cycle 1     (Tue Jun 19 19:42:02 EDT 2018)     (140/99 to go)
>   lapw0  -p    (19:42:02) starting parallel lapw0 at Tue Jun 19 19:42:02 EDT 
>2018
 .machine0 : processors
running lapw0 in single mode
8.273u 0.309s 0:09.17 93.4%    0+0k 163816+12104io 654pf+0w
>   orb -up -p    (19:42:12) 0.000u 0.037s 0:00.13 23.0%    0+0k 7248+32io 
>23pf+0w
error: command   /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def   failed

>   stop error

UPORB.DEF:
 5,'UB-8.5-5000.inorb', 'old',    'formatted',0
 6,'UB-8.5-5000.outputorbup',   'unknown','formatted',0
 9,'UB-8.5-5000.dmatdn',  'unknown','formatted',0
10,'UB-8.5-5000.dmatup',  'unknown','formatted',0
20,'UB-8.5-5000.struct',    'old',    'formatted',0
31,'UB-8.5-5000.br1orbup',    'unknown','unformatted',0
32,'UB-8.5-5000.br2orbup',    'unknown','unformatted',0
12,'UB-8.5-5000.vorbup', 'unknown','formatted',0
13,'UB-8.5-5000.vorbup_old', 'unknown','formatted',0
14,'UB-8.5-5000.energyup_1',  'unknown','formatted',0
18,'UB-8.5-5000.vspup',   'unknown','formatted',0
21,'UB-8.5-5000.scforbup',  'unknown','formatted',0
50,'UB-8.5-5000.eeceup',    'unknown','formatted',0



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Re: [Wien] error in hub-U

[shaymlal dayananda]

Dear Prof. Blaha and Gavin
Thank you for your valuable comments. I followed them but I am not successful 
yet.>>>>>I am copying case.inorb and case.indmc here. In my system there are 
two types of U (atom1 and atom 2) and I want to add Hub-U in their f-shells. 
Please let me know if there are issues in it.
CASE.indmc-12.  Emin cutoff energy
 2   number of atoms for which density matrix is calculated
 1  1  3  index of 1st atom, number of L's, L1
 2  1  3  dtto for 2nd atom, repeat NATOM times
 0 0   r-index, (l,s)index  

CASE.inorb  1  2  0 nmod, natorb, ipr
PRATT  1.0    BROYD/PRATT, mixing
  1 1 3  iatom nlorb, lorb
  2 1 3  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.3307 0.00    U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.3307 0.00    U J

>>>>>>I have attached the job script here with. It has slurm error file. 
>>>>>>But it doesn't have any clue. (Please see below)

    Unloading module: Wien2k - Version 17.1 - (Release: 4. July 2017).
    Loading module: Wien2k - Version 17.1 - (Release: 4. July 2017).
Thu Jun 21 13:05:40 EDT 2018


>>>>>I tested what Prf.Blaha has said about dmat files. But no change happened 
>>>>>after coping *dmat* and rerun.
>>>>my case.dayfile shows below
Calculating T6 in /scratch/WIEN2k17/TEST/T6
on gra770 with PID 10447
using WIEN2k_17.1 (Release 30/6/2017) in 
/home/software/Build_WIEN2k_17.1_M01/bin
    start     (Thu Jun 21 13:05:40 EDT 2018) with lapw0 (140/99 to go)
    cycle 1     (Thu Jun 21 13:05:40 EDT 2018)     (140/99 to go)
>   lapw0  -p    (13:05:40) starting parallel lapw0 at Thu Jun 21 13:05:41 EDT 
>2018
 .machine0 : processors
running lapw0 in single mode
8.385u 0.319s 0:09.96 87.2%    0+0k 161720+12104io 648pf+0w
>   orb -up -p    (13:05:51) 0.001u 0.019s 0:00.12 8.3%    0+0k 7248+32io 
>23pf+0w
error: command   /home/software/Build_WIEN2k_17.1_M01/bin/orb uporb.def   failed

>   stop error


>>>>STDOUT is  as below. the case.energyup_1 is empty .
LAPW0 END
forrtl: severe (24): end-of-file during read, unit 14, file 
/scratch/WIEN2k17/TEST/T6/T6.energyup_1
Image  PC    Routine    Line    Source  
   
orb    004166C8  Unknown   Unknown  Unknown
orb    0043  Unknown   Unknown  Unknown
orb    0040AB4A  init_ 279  init.f
orb    00402C65  MAIN__    103  main.f
orb    004027AE  Unknown   Unknown  Unknown
libc.so.6  2AAC761432E0  Unknown   Unknown  Unknown
orb    004026AA  Unknown   Unknown  Unknown

>   stop error

Thank you
Daya 

On Wednesday, June 20, 2018 6:17 AM, Gavin Abo  wrote:
 

  Hi, You seem to have sent this once: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17580.html 
Twice: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html 
Three times: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17584.html
  The "Error in Vorb" error is usually due to something wrong with your 
case.inorb or case.indm(c) file:
 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17583.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10408.html
 
 Another possible cause of the "Error in Vorb" error might be a problem with 
the dmat files:
 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html
 
 Did you check the standard error/output files for any forrtl errors 
[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17585.html ]?
 
 Kind Regards,
 
 Gavin
 
 On 6/19/2018 11:15 PM, shaymlal dayananda wrote:
  
  Dear developers and users 
  We have recently got installed WIEN2k 17.1 and it uses slurm job submission 
manager. I am trying to do some test cases. Unfortunately our computer 
supporters could not make the job submission script with interface, so I do it 
manually. 
  I tested the scf calculation with " runsp_lapw  -NI -p  -ec 0.0001 -cc 0.001 
". It completed without problem. 
  However for adding hubbard-U , job crashes. I have created case.indm, 
case.indmc and case.inorb file and used the command "runsp_lapw  -NI -p -dm 
-orb -ec 0.0001 -cc 0.001" in the job script. It failed with error "Error in 
Vorb" in uporb.error. I couldn't find any message in any relevant file. 
  But it runs in single mode with "runsp_lapw  -NI -p -dm -orb -ec 0.0001 -cc 
0.001". Please help me to get corrected the parallel mode calculation. I 
appreciate any advice. 
  I copied the dayfile

[Wien] Error in Hub-U calculation

[shaymlal dayananda]

 On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda 
 wrote:
 

 Dear Developers and users
I am in a trouble that I could not recover my problem yet.
I tried  all of your suggestions. I am summarizing them below.
1. I finished runsp_lapw  -NI -p -ec 0.0001 correctly and saved the files. 
2. I added case.indmc and case.inorb files ( I have copied them one of previous 
emails)3. submitted the job  runsp_lapw  -NI -p -dm -orb -ec 0.0001 
4. This job stopped with the same previous errors. Anyway I am coping them 
again along with case.vorbdef

STDOUT
cp: cannot create regular file '/localscratch//.tmp_lapw1para.30532': 
Permission denied
cp: cannot stat '/localscratch//.tmp_lapw1para.30532': No such file or directory
/localscratch//.tmp_testpara_new.30532_2: Permission denied.
grep: /localscratch//.tmp_lapw1para.30532: No such file or directory
cut: /localscratch//.tmp_testpara_new.30532_2: No such file or directory
forrtl: severe (24): end-of-file during read, unit 7, file 
/scratch/WIEN2k17/TEST/T-hubU/T-hubU.vorbup
Image  PC    Routine    Line    Source  
   
lapw1c 00461858  Unknown   Unknown  Unknown
lapw1c 00497DDA  Unknown   Unknown  Unknown
lapw1c 0042C543  inilpw_   276  inilpw.f
lapw1c 0042F302  MAIN__ 42  lapw1_tmp_.F
lapw1c 00403FEE  Unknown   Unknown  Unknown
libc.so.6  2AD5081B12E0  Unknown   Unknown  Unknown
lapw1c 00403EEA  Unknown   Unknown  Unknown


 5. next I tried:  energyup/dn copied to energyup_1/dn_1, all dmat* removed and 
then tried runsp_lapw  -NI -p -dm -orb -ec 0.0001   But it gave me the same 
error. I has changed the energyup_1/dn_1 (empty now)
6. I tried running x lapw1 with deleting dmat* as William as sugested, but this 
also leads for the same error as I have given in 5. above.


I am very much appreciate if anyone give the correct way to do hubbard U 
included PARALLEL calculation with Wien2k 17.1.

I have asked our supercomputers to install the latest version. But due to 
internal issue this will be late more than two months more. I cannot wait that 
long.
Thank you
Daya


   

 On Tuesday, June 26, 2018 2:52 PM, William Lafargue-dit-Hauret 
 wrote:
 

  Did you try to add "-s lapw1" in your command line dedicated to the DFT+U 
calculation ? Remove any *dmat* files before. W.
  
 Le 26/06/2018 à 22:46, shaymlal dayananda a écrit :
  
  Dear William 
  It is a error (messed up with another case.dayfile ) in the mail when I copy 
the day file to the mail, other than that , the problem and the errors are the 
same. 
  Thank you Daya
   
  
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[Wien] Dielectric Constant

[shaymlal dayananda]

Dear Developers and users
I am interested in calculating dielectric constant of several higher oxides. 
Can I know which component of dielectric constant (electronic or ionic or 
total) can be calculated by using WIEN2k.?
Also when will you release the new version of WIEN2k?
Thank you
Daya
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[Wien] question about submitting job to the queue

[shaymlal dayananda]

 Dear developers and users
I have a problem regarding the job script used to send the calculation to the 
queuing system. I know that the formal job script for SRUM system is similar to 
the one provided in the link here. 
http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html
However the job runs with a simple script as below.  Can someone tell me if 
there is anything wrong with the results from the second script?
#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=8
#SBATCH --mem=1000
#SBATCH --time=00-04:00   # time (DD-HH:MM)

module use /home/$USER/modulefiles
module load wien2k/18.2

runsp_lapw -p -i 40  -ec 0.0001




Thank you for your attention
Daya


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Re: [Wien] creating a supercell

[shaymlal dayananda]

Dear Prof. L. Marks
Thank you again. I will go through this.
Daya 

On Friday, October 19, 2018 2:53 PM, Laurence Marks 
 wrote:
 

 I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it 
is not so easy!
On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda  
wrote:

Dear Prof. L. Marks
Thank you very much for quick response.

This is a (semiconductor) oxide. Can you please let me know the correct way I 
have to follow to create this structure with vaccuum,? any code, etc.?

My target is calculating the "work function".

Thank you in advance
Daya



On Friday, October 19, 2018 2:25 PM, Laurence Marks  
wrote:


Is this a metal, single element compound or an oxide (insulator)? If it is a 
compound probably none of the methods is right. Otherwise all are equally right 
or wrong. (30 bohr seems to be anomalously large.)
On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda  
wrote:

Dear developers and users

I need to generate a supercell for a CYZ structure for workfunction calculation 
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this 
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with 
orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 
and then to add 30 bohr vacuum to the y-axis direction.

In the second method, by using METADISE code, I can create a surface along 010 
and then the supercell based on that and add the vacuum.
I felt that VESTA method is easy to do. But I am bit hesitated if I am has a 
wrong structure with VESTA (missing symmetry or anything).
Can someone please let me know, if you know, which is the correct way? or what 
is wrong with VESTA method?

I am waiting for your answer to continue my calculation
Thank you for your valuable comments
Daya





-- 
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 ; Corrosion in 
4D:MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender 
equity, www.cfw.org/100-percentCo-Editor, Acta Cryst 
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-- 
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 ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percentCo-Editor, Acta Cryst 
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[Wien] creating a supercell

[shaymlal dayananda]

Dear developers and users

I need to generate a supercell for a CYZ structure for workfunction calculation 
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this 
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with 
orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 
and then to add 30 bohr vacuum to the y-axis direction. 

In the second method, by using METADISE code, I can create a surface along 010 
and then the supercell based on that and add the vacuum.
I felt that VESTA method is easy to do. But I am bit hesitated if I am has a 
wrong structure with VESTA (missing symmetry or anything).
Can someone please let me know, if you know, which is the correct way? or what 
is wrong with VESTA method? 

I am waiting for your answer to continue my calculation
Thank you for your valuable comments
Daya


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Re: [Wien] creating a supercell

[shaymlal dayananda]

Dear Prof. L. Marks
Thank you very much for quick response.

This is a (semiconductor) oxide. Can you please let me know the correct way I 
have to follow to create this structure with vaccuum,? any code, etc.?

My target is calculating the "work function".

Thank you in advance
Daya

 

On Friday, October 19, 2018 2:25 PM, Laurence Marks 
 wrote:
 

 Is this a metal, single element compound or an oxide (insulator)? If it is a 
compound probably none of the methods is right. Otherwise all are equally right 
or wrong. (30 bohr seems to be anomalously large.)
On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda  
wrote:

Dear developers and users

I need to generate a supercell for a CYZ structure for workfunction calculation 
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this 
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b= 11.9, c=6.32 (Angstrom) with 
orthorhombic structure.Thus I thought to create a supercell of the size 1x3x1 
and then to add 30 bohr vacuum to the y-axis direction. 

In the second method, by using METADISE code, I can create a surface along 010 
and then the supercell based on that and add the vacuum.
I felt that VESTA method is easy to do. But I am bit hesitated if I am has a 
wrong structure with VESTA (missing symmetry or anything).
Can someone please let me know, if you know, which is the correct way? or what 
is wrong with VESTA method?

I am waiting for your answer to continue my calculation
Thank you for your valuable comments
Daya





-- 
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 ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percentCo-Editor, Acta Cryst 
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Re: [Wien] Qestion about DOS results

[shaymlal dayananda]

Dear Prof. Peter, Gerhard and Lyudmila
I little bit confused with the comments about my calculation. I actually have a 
semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin as UP-for 
both U atoms and non-for O atoms. Here I am giving the case.inst file for your 
consideration. 


U
Rn 3  
5, 3,3.0  N
5, 3,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
U
Rn 3  
5, 3,3.0  N
5, 3,0.0  N
6, 2,1.0  N
6, 2,0.0  N
7,-1,1.0  N
7,-1,1.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,1.0  N
2,-2,1.0  N

 END of input (instgen_lapw)


Please show me if this is wrong 

Thank you
Shayam 

On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" 
 wrote:
 

 Dear  Lyudmila,
that's a strange remark,
it means, if I change the structure and the type of atoms the result becomes 
different,
but it means nothing if I don't know the structure and the elements

I also wonder what " ferromagnetic and nonmagnetic elements" should be 
and why you have a ferromagnetic order in cases where the magnetic moments have 
opposite signs (atoms 1/2 and 7/8 in your example).
seems there is some confusion with physical concepts this is a ferrimagnet (i 
not o).

The behaviour of the magnetic moments of alloys is very often in accordance 
with the so called Slater Pauling rule
that is, the total moment depends on the number of valence electrons and the 
individual moments are adjusted to  result in the correct total moment.
For localized moment systems it is caused by a trapping of the Fermi energy in 
a minimum of the density of states for minority  (or majority) electrons.
Maybe this explains your observation. It's not a miracle, it's physics.


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 Lyudmila 
Dobysheva [lyuk...@mail.ru]
Gesendet: Dienstag, 11. Dezember 2018 08:33
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Qestion about DOS results

 > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
:MMI001: in 1=-0.00322
:MMI002: in 2= 0.71935
:MMI003: in 3=-0.00020 NM
...
10.12.2018 10:43, Peter Blaha wrote:
> I don't know the details, but for me it seems very unlikely, that the
> calculations are ok with these moments .

Details are important.
Once I had a study with an idea of the magnetic moment dependence on the
environment. You can see result for a system with a ferromagnetic and a
nonmagnetic elements. Number 3 and 4 are NM, rest are FM:
:MMI001: in 1= 2.69759
:MMI002: in 2= 2.60331
:MMI003: in 3=-0.02591 NM
:MMI004: in 4=-0.01019 NM
:MMI005: in 5= 1.12279
:MMI006: in 6= 0.34180
:MMI007: in 7=-0.05635 <---!
:MMI008: in 8=-0.07717 <---!
The same structure and lattice parameter and another NM element:
:MMI001: in 1= 2.21855
:MMI002: in 2= 2.07591
:MMI003: in 3=-0.00358 NM
:MMI004: in 4= 0.00406 NM
:MMI005: in 5= 0.66093
:MMI006: in 6=-0.08633 <---!
:MMI007: in 7=-0.44927
:MMI008: in 8=-0.74394

Best regards
Lyudmila Dobysheva
--
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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[Wien] Qestion about DOS results

[shaymlal dayananda]

Dear all

Sorry, my reply to the original mail chain is waiting for the moderator 
approval! So I am sending this as a new email.

I have actually considered hubard-U (4.5 eV is included) and spin orbital 
coupling also added. My structure is U3O8,

case.indmc -12. Emin cutoff energy
  2   number of atoms for which density matrix is calculated
  1  1  3 index of 1st atom, number of L, L1
  2  1  3 index of 1st atom, number of L, L1
  0  0    krad, kls


case.inorb
  1  2  0 nmod, natorb, ipr
 PRATT  1.0    BROYD/PRATT, mixing
  1 1 3  iatom nlorb, lorb
  2 1 3  iatom nlorb, lorb
  1  nsic 0..AMF, 1..SIC, 2..HFM
   0.3307 0.00    U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.3307 0.00    U J



I am having a followup question for your comments.1. Can I conclude FM for my 
system? 
  because: atom-1(uranium1) is non-magnetic, atom-2 uranium (multiplicity is 2 
for this atom) has a magnetic moment  of 0.71935. These two  uranium has 
parallel magnetism.
2. This system is U3O8, (not U2O5). It has only 11 atoms in the unit cell as 1 
(U), 2(U), 2(U), 3(O), 4(O), 4(O), 5 (O), 6(O), 6(O), 7(O), 7(O).With this, is 
this possible to accept the obtained DOS?(And do we necessarily should get 
different DOS for FM/AFM cases for their spin UP/DN cases?

Thank you
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Re: [Wien] GLLB-SC potential

[shaymlal dayananda]

Dear Dr. Tran or any developer/user
I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC 
method" section. I followed the following steps with TiC structure.
1. After creating the structure, I initialized the structure and did 
"runsp_lapw -i 100 -ec 0.0001"2. save_lapw PBE3 changed the TiC.in0    
added VX_GLLBSC and VC_PBE for EX and EC switches4. cp 
$WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp5. runsp_lapw -gllb -i 
150 



But this creates an error as opied below:
TiC-GLLB]$ run_deltagllb_lapw -sp
 LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
 CORE  END
 CORE  END
 MIXER END
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PC    Routine    Line    Source
mixer  0050CD7D  Unknown   Unknown  Unknown
mixer  0050AC17  Unknown   Unknown  Unknown
mixer  004C56B4  Unknown   Unknown  Unknown
mixer  004C54C6  Unknown   Unknown  Unknown
mixer  0046D906  Unknown   Unknown  Unknown
mixer  00474EF0  Unknown   Unknown  Unknown
Unknown    2B017319EE90  Unknown   Unknown  Unknown
mixer  00427A23  setn_   1  setn.f
mixer  00415CDE  MAIN__   1287  mixer.F
mixer  0040316E  Unknown   Unknown  Unknown
libc.so.6  2B0177CC82E0  Unknown   Unknown  Unknown
mixer  0040306A  Unknown   Unknown  Unknown

>   stop error
ERROR status



I couldn't figure out how to solve this. I couldn't find any online resource 
for this and please let me know why this happens and how to solve it.
I have wien2k 18.2 installed.
Thank you

 

On Sunday, November 25, 2018 11:12 AM, "t...@theochem.tuwien.ac.at" 
 wrote:
 

 Dear WIEN2k users,

For those who are interested in the GLLB-SC potential for
the calculation of the band gap, I attached a modified
version of the script run_deltagllb_lapw (used for the
calculation of the discontinuity). It is necessary to use
this new version of the script if the band structure or DOS
is calculated just after run_deltagllb_lapw was executed,
otherwise the results (for the BS or DOS) will be wrong.

For more details about the GLLB-SC potential, see the
user's guide or our recent paper:
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.023802

F. Tran___
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Re: [Wien] GLLB-SC potential

[shaymlal dayananda]

Dear Dr. Tran and Dr. G.Abo
Thank you for your reply. 
I noticed in :log that it has already completed with  "Sat Dec  8 19:20:32 EST 
2018> (x) lapw2 -all .5671450153 .5672550153"

Thank you

Shyam 

On Sunday, December 9, 2018 9:45 AM, Gavin Abo  wrote:
 

  FYI, that error is probably because X and Y have not been replaced by numbers 
like: x lapw2 -all 0.691 0.692 For the X and Y values used in your case, you 
might try checking the :log file after running "run_deltagllb_lapw". You will 
probably see something different from but similar to: > (run_lapw) options: 
-deltaglib -i 1 -NI ... (x) lapw2 -all .6936650084 .6937750084
  ...
  
   But as per the userguide (page 58), next I tried "x lapw2 -all X Y" and it 
crashed.   
 
   [ADC@login2 MgO]$ x lapw2 -all X Y
 forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
 Image  PC    Routine    Line    Source
 lapw2  004888FE  Unknown   Unknown  Unknown
 lapw2  004B1648  Unknown   Unknown  Unknown
 lapw2  00456579  MAIN__    330  
lapw2_tmp_.F
 lapw2  004046AE  Unknown   Unknown  Unknown
 libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
 lapw2  004045AA  Unknown   Unknown  Unknown
 0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
 error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed

 
 
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Re: [Wien] Qestion about DOS results

[shaymlal dayananda]

Dear Prof. Peter
Sorry for the unclear explanation about magnetic moment. I have two types of 
atoms (1,2 atoms are of type-1   and 3,4,5,6,7 are of type-2).
I started the calculation giving atom1-UP, atom2-UP and 3,4,5,6,7 are non 
magnetic. I have applied hubbard-U to the f-shell of 1,2 atoms. 

at the end of the calculation I received the moment as given in the previous 
email. I want to note that there are multiplicity for the atoms 2, 4,6 and 7. 
So actual number of atoms in the system is 11 as below

Atoms  1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7
Thank you, I will follow the exercise example for DOS .
Shayam  
 

On Sunday, December 9, 2018 3:19 PM, Peter Blaha 
 wrote:
 

 Your sequence to calculate the DOS is completely wrong.

See comments below.

And your comments about the magnetic atoms are not consistent with the 
results of the :MMI.

It appears that atom 2 is magnetic, not atom 1 ??

Did you apply U for atoms 2 ???

Please try the NiO example from the workshop exercises to understand how 
to run GGA+U calculations.

Am 09.12.2018 um 13:36 schrieb shaymlal dayananda:
> Dear developers and users
> 
> I calculated the DOS for my system including spin polarization, hubbard 
> U and SOC. I expected to have a difference between the spin-UP-DOS and 
> spin-DN-DOS ( in literature they have a difference). But as in the 
> attached picture I am getting both are almost the same. Can you please 
> let me know whether I can accept this or not? My system is in FM 
> conditions and have 7 atoms with two types. Type 1 is magnetic, I 
> defined type1-atom1 > spin UP and type1-atom2> spin DN , during the 
> initialization.
> 
> Also next I ran "runsp_lapw -p  -so -orb -dm -i 140  -ec 0.1 -cc 
> 0.0001"  and completed without any error.
> 
> Then for DOS, I followed the steps below and no errors it completed.
> 
> x lapw1 -up -orb -p                # remove -orb, you are double counting U
> x lapw1 -dn -orb -p                # remove -orb
> x lapwso -up -p -orb
> x lapw2 -qtl -so -up -p
> #Edited int file
> x tetra -up -so                  
> x lapw1 -dn -orb -p              # why would you run lapw1 again ??
> x lapw1 -up -orb -p              # don't do it
> x lapw2 -qtl -so -dn -p
> #edit int
> x tetra -dn -so
> 
> 
> Thank you very much
> 
> Shayam
> 
> 
> 
> 
> 
> 
> 
> 
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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
> 

-- 
--
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/tc_blaha-
 

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Re: [Wien] Qestion about DOS results

[shaymlal dayananda]

Dear Dr.  Tran
Here is what  I have in end of the  case.scf


SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT:  MAGNETIC MOMENT IN INTERSTITIAL  =    0.25122
:MMI001: MAGNETIC MOMENT IN SPHERE   1    =   -0.00322
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.71935
:MMI003: MAGNETIC MOMENT IN SPHERE   3    =   -0.00020
:MMI004: MAGNETIC MOMENT IN SPHERE   4    =   -0.02600
:MMI005: MAGNETIC MOMENT IN SPHERE   5    =   -0.02001
:MMI006: MAGNETIC MOMENT IN SPHERE   6    =   -0.00944
:MMI007: MAGNETIC MOMENT IN SPHERE   7    =   -0.01229
:MMTOT:  SPIN MAGNETIC MOMENT IN CELL =    1.57103

For 3,4,5,6,7 atoms I have given non-magnetic condition. For 1st and 2nd I 
selected spin-up. There are actually two type-2 atoms in the case. So this 
shows FM states.(if I am correct)


Thank you 

On Sunday, December 9, 2018 9:48 AM, "t...@theochem.tuwien.ac.at" 
 wrote:
 

 What is the magnetic state that you obtained at the end of
the calculation? Is it really FM? What are the values of
the magnetic moments (:MMI in case.scf)?

On Sunday 2018-12-09 13:36, shaymlal dayananda wrote:

>Date: Sun, 9 Dec 2018 13:36:09
>From: shaymlal dayananda 
>Reply-To: A Mailing list for WIEN2k users 
>To: A. Mailing List for WIEN2k Users 
>Subject: [Wien] Qestion about DOS results
>
>Dear developers and users
>
>I calculated the DOS for my system including spin polarization, hubbard U and 
>SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( 
>in literature they have a difference). But as in the attached picture I am 
>getting both are almost the same.
>Can you please let me know whether I can accept this or not? My system is in 
>FM conditions and have 7 atoms with two types. Type 1 is magnetic, I defined 
>type1-atom1 > spin UP and type1-atom2> spin DN , during the initialization.
>
>Also next I ran "runsp_lapw -p  -so -orb -dm -i 140  -ec 0.1 -cc 0.0001"  
>and completed without any error.
>
>Then for DOS, I followed the steps below and no errors it completed.
>
>x lapw1 -up -orb -p
>x lapw1 -dn -orb -p
>x lapwso -up -p -orb
>x lapw2 -qtl -so -up -p
>#Edited int file
>x tetra -up -so
>x lapw1 -dn -orb -p
>x lapw1 -up -orb -p
>x lapw2 -qtl -so -dn -p
>#edit int
>x tetra -dn -so
>
>
>Thank you very much
>
>Shayam
>
>
>
>
>
>
>
>
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Re: [Wien] GLLB-SC potential

[shaymlal dayananda]

Dear Dr. Tran
Thank you very much  for your instructions!
I tried with MgO case. With it I could get delta_x following the steps below. 
But still I couldn't get correct all the steps in userguide. Please have a look 
below and let me know whether I am doing correct or what is wrong.

1. run_lapw -i 50 -ec 0.0001"2. save_lapw PBE3 changed the MgO.in0  >>>>  as 
you said, the top line changed to    
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
4. cp $WIENROOT/SRC-templates/template.in_vresp   MgO.inm_vresp5. run_lapw 
-gllb -i 150 
6. save_lapw GLLB7 run_deltagllb_lapw
This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 
-all X Y" and it crashed.

[ADC@login2 MgO]$  run_deltagllb_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
 MIXER END
ec cc and fc_conv 0 1 1

>   energy in SCF NOT CONVERGED
 LAPW2 END
0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w
 LAPW0 END
1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w
[ADC@login2 MgO]$ x lapw2 -all X Y
forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
Image  PC    Routine    Line    Source
lapw2  004888FE  Unknown   Unknown  Unknown
lapw2  004B1648  Unknown   Unknown  Unknown
lapw2  00456579  MAIN__    330  lapw2_tmp_.F
lapw2  004046AE  Unknown   Unknown  Unknown
libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
lapw2  004045AA  Unknown   Unknown  Unknown
0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed



I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the 
"rundeltagllb_lapw". Please clear this.

Also please let me know whether it is okay to do this delta_x correction 
including -so and -orb options included.?
Thank you
Shayam
 

On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" 
 wrote:
 

 Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:

>Date: Fri, 7 Dec 2018 22:14:39
>From: shaymlal dayananda 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] GLLB-SC potential
>
>Dear Dr. Tran or any developer/user
>
>I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
>calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC 
>method"
>section. I followed the following steps with TiC structure.
>
>1. After creating the structure, I initialized the structure and did 
>"runsp_lapw -i 100 -ec 0.0001"
>2. save_lapw PBE
>3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
>4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
>5. runsp_lapw -gllb -i 150
>
>
>
>But this creates an error as opied below:
>
>TiC-GLLB]$ run_deltagllb_lapw -sp
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW2 END
> LAPW2 END
> CORE  END
> CORE  END
> MIXER END
>forrtl: severe (174): SIGSEGV, segmentation fault occurred
>Image  PC    Routine    Line    Source
>mixer  0050CD7D  Unknown   Unknown  Unknown
>mixer  0050AC17  Unknown   Unknown  Unknown
>mixer  004C56B4  Unknown   Unknown  Unknown
>mixer  004C54C6  Unknown   Unknown  Unknown
>mixer  0046D906  Unknown   Unknown  Unknown
>mixer  00474EF0  Unknown   Unknown  Unknown
>Unknown    2B017319EE90  Unknown   Unknown  Unknown
>mixer  00427A23  setn_   1  setn.f
>mixer  00415CDE  MAIN__   1287  mixer.F
>mixer  0040316E  Unknown   Unknown  Unknown
>libc.so.6  2B0177CC82E0  Unknown   Unknown  Unknown
>mixer  0040306A  Unknown   Unknown  Unknown
>
>>   stop error
>

[Wien] Qestion about DOS results

[shaymlal dayananda]

Dear developers and users
I calculated the DOS for my system including spin polarization, hubbard U and 
SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( 
in literature they have a difference). But as in the attached picture I am 
getting both are almost the same. Can you please let me know whether I can 
accept this or not? My system is in FM conditions and have 7 atoms with two 
types. Type 1 is magnetic, I defined type1-atom1 > spin UP and type1-atom2> 
spin DN , during the initialization.
Also next I ran "runsp_lapw -p  -so -orb -dm -i 140  -ec 0.1 -cc 0.0001"  
and completed without any error.
Then for DOS, I followed the steps below and no errors it completed.

x lapw1 -up -orb -p
x lapw1 -dn -orb -p
x lapwso -up -p -orb
x lapw2 -qtl -so -up -p
#Edited int filex tetra -up -sox lapw1 -dn -orb -p
x lapw1 -up -orb -p
x lapw2 -qtl -so -dn -p
#edit int
x tetra -dn -so

Thank you very much
Shayam







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Re: [Wien] GLLB-SC potential

[shaymlal dayananda]

Dear Dr. Tran
I have a follow up question about the script you have provided for DOS. 

I am not clear how to use it. I usually do DOS as a batch job submission to the 
queue in our computer system. ( all the steps submit through a script) So after 
gllb, what I should do for DOS with gllb values included? 

Can I do this manually by shifting the conduction band minimum obtained from 
PBE calculation by a value of delta_x ?

Thank you
Shyam 

On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda 
 wrote:
 

 Dear Dr. Tran 


Thank you very much. I got it.


 

On Saturday, December 8, 2018 6:39 PM, shaymlal dayananda 
 wrote:
 

 Dear Dr. Tran
Thank you very much  for your instructions!
I tried with MgO case. With it I could get delta_x following the steps below. 
But still I couldn't get correct all the steps in userguide. Please have a look 
below and let me know whether I am doing correct or what is wrong.

1. run_lapw -i 50 -ec 0.0001"2. save_lapw PBE3 changed the MgO.in0  >>>>  as 
you said, the top line changed to    
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
4. cp $WIENROOT/SRC-templates/template.in_vresp   MgO.inm_vresp5. run_lapw 
-gllb -i 150 
6. save_lapw GLLB7 run_deltagllb_lapw
This finished OKay. But as per the userguide (page 58), next I tried "x lapw2 
-all X Y" and it crashed.

[ADC@login2 MgO]$  run_deltagllb_lapw
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
 MIXER END
ec cc and fc_conv 0 1 1

>   energy in SCF NOT CONVERGED
 LAPW2 END
0.068u 0.024s 0:00.12 66.6% 0+0k 42784+408io 122pf+0w
 LAPW0 END
1.343u 0.039s 0:01.40 97.8% 0+0k 46216+424io 135pf+0w
[ADC@login2 MgO]$ x lapw2 -all X Y
forrtl: severe (64): input conversion error, unit 5, file /MgO/MgO.in2
Image  PC    Routine    Line    Source
lapw2  004888FE  Unknown   Unknown  Unknown
lapw2  004B1648  Unknown   Unknown  Unknown
lapw2  00456579  MAIN__    330  lapw2_tmp_.F
lapw2  004046AE  Unknown   Unknown  Unknown
libc.so.6  2AAD499612E0  Unknown   Unknown  Unknown
lapw2  004045AA  Unknown   Unknown  Unknown
0.005u 0.017s 0:00.04 25.0% 0+0k 32520+16io 94pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/lapw2 lapw2.def   
failed



I am not clear whether we have to run "x lapw2 -all X Y" and x lapw0 after the 
"rundeltagllb_lapw". Please clear this.

Also please let me know whether it is okay to do this delta_x correction 
including -so and -orb options included.?
Thank you
Shayam
 

On Friday, December 7, 2018 4:34 PM, "t...@theochem.tuwien.ac.at" 
 wrote:
 

 Hi,

For me your TiC example works (mixer does not crash).
Maybe try again in a new directory. Beside
this, you should correct a few things in your steps:

1) use "run_lapw" instead of "runsp_lapw" because TiC is non-magnetic.
2) For the GLLB-SC calculation, the first line of case.in0 should be
TOT EX_PBE EC_PBE VX_GLLBSC VC_NONE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
3) use also -ec 0.0001 when running the GLLB-SC calculation
4) For metals (like TiC) run_deltagllb_lapw is useless because the
discontinuity is zero.

F. Tran

On Friday 2018-12-07 22:14, shaymlal dayananda wrote:

>Date: Fri, 7 Dec 2018 22:14:39
>From: shaymlal dayananda 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] GLLB-SC potential
>
>Dear Dr. Tran or any developer/user
>
>I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA 
>calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC 
>method"
>section. I followed the following steps with TiC structure.
>
>1. After creating the structure, I initialized the structure and did 
>"runsp_lapw -i 100 -ec 0.0001"
>2. save_lapw PBE
>3 changed the TiC.in0  >>>>  added VX_GLLBSC and VC_PBE for EX and EC switches
>4. cp $WIENROOT/SRC-templates/template.in_vresp   TiC.inm_vresp
>5. runsp_lapw -gllb -i 150
>
>
>
>But this creates an error as opied below:
>
>TiC-GLLB]$ run_deltagllb_lapw -sp
> LAPW0 END
> LAPW1 END
> LAPW1 END
> LAPW2 END
> LAPW2 END
> CORE  END
> CORE  END
> MIXER END
>forrtl: severe (174): SIGSEGV, segmentation fault occurred
>Image  PC    Routine    Line    Source
>mixer  0050CD7D  Unknown   Unknown  Unknown
>mixer  0050AC17  Unknown   Unknown  Unknown
>mixer  004C56B4  Unknown   Unknown  Unknown
>mixer  004C54C6  Unknown   Unknown  Unknown
>mixe