[Wien] error in elastic constants

[prasad jayasena]

Dear wien2k community

I wanted to get the elastic constants of a cubic structure using elastic module 
in wien2k. I completed the calculation I am getting unacceptable values as below

 in GPa: 
c11=   -36037.828466 c12=18133.340459 c44=   54.083125

I used the optimized correct structure file initially. However in the rhomb and 
tetra structures in the init_elast steps I had a warning " WARNING: Mult not 
equal. PLEASE CHECK outputnn-file". Since this warning I accepted the "NEW 
rhomb.struct_nn file" and "NEW tetra.struct_nn file". In those files the atomic 
positions are different from the initial correct structure file. 

The following is the atomic positions of case.struct 

14.730415 14.730415 14.730415 90.00 90.00 90.00   
ATOM   1: X=0.3750 Y=0.8750 Z=0.3750
  MULT= 2  ISPLIT= 2
   1: X=0.6250 Y=0.1250 Z=0.6250
U  NPT=  781  R0=0.0500 RMT=2.5000   Z: 92.000 
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 4  ISPLIT= 4
  -2: X=0.5000 Y=0.7500 Z=0.7500
  -2: X=0.7500 Y=0.7500 Z=0.5000
  -2: X=0.7500 Y=0.5000 Z=0.7500
Al NPT=  781  R0=0.0001 RMT=2.5000   Z: 13.000 
LOCAL ROT MATRIX:0.4082483-0.7071068 0.5773503
 0.4082483 0.7071068 0.5773503
-0.8164966 0.000 0.5773503
  48  NUMBER OF SYMMETRY OPERATIONS



rhomb.struct

RELA  
 10.415976 10.415976 25.641396 90.00 90.00 90.00   
ATOM  -1: X=0.8750 Y=0.8750 Z=0.8750
  MULT= 2  ISPLIT= 4
  -1: X=0.1250 Y=0.1250 Z=0.1250
U 1NPT=  781  R0=0.0500 RMT=2.5000   Z: 92.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 4
Al2NPT=  781  R0=0.0001 RMT=2.3900   Z: 13.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0.5000 Z=0.5000
  MULT= 3  ISPLIT= 8
  -3: X=0.5000 Y=0.5000 Z=0.
  -3: X=0.5000 Y=0. Z=0.5000
Al3NPT=  781  R0=0.0001 RMT=2.3900   Z: 13.0   
LOCAL ROT MATRIX:0.000 0.500 0.8660254
 0.000-0.8660254 0.500
 1.000 0.000 0.000
  12  NUMBER OF SYMMETRY OPERATIONS

tetra.struct


10.398674 10.398674 14.779476 90.00 90.00 90.00   
ATOM  -1: X=0. Y=0.2500 Z=0.8750
  MULT= 2  ISPLIT=-2
  -1: X=0. Y=0.7500 Z=0.1250
U 1NPT=  781  R0=0.0500 RMT= 2.5 Z: 92.0   
LOCAL ROT MATRIX:0.7071068-0.7071068 0.000
 0.7071068 0.7071068 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.5000 Y=0.5000 Z=0.
  MULT= 4  ISPLIT= 8
  -2: X=0. Y=0.5000 Z=0.5000
  -2: X=0.7500 Y=0.2500 Z=0.2500
  -2: X=0.7500 Y=0.7500 Z=0.7500
Al1NPT=  781  R0=0.0001 RMT= 2.38Z: 13.0   
LOCAL ROT MATRIX:0.000 0.000 1.000
 1.000 0.000 0.000
 0.000 1.000 0.000


Can someone please tell me whether I should not accept these rhomb/tetra.struct 
file in the calculation? Is this the reason for wrong elastic constants?

However I couldn't find a way to continue without accepting the new structure 
for the. Otherwise errors continue in the init step and could not fin a way 
finish init . I tries both new and old schemes in the setrmt and I am working 
with wien2k 18.2 version

I appreciate your support.

Prasad
  



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Re: [Wien] error in elastic calculation

[prasad jayasena]

 Dear Prof. Blaha

Thank you very much for your reply . I actually have done a mistake (due to my 
lack of understanding) in the job files. My calculation is spin polarized and I 
had both 
x_lapw dstart -p and x_lapw dstart -up -p/ x_lapw dstart -dn -p enabled. I 
changed it and now my calculation is running (not finished yet, but going okay)

Sorry for taking your time.

Prasad






 On Monday, November 18, 2019, 2:02:32 a.m. CST, Peter Blaha 
 wrote:  
 
 We can only "guess".

You calculations gave the first error in  a dstart step.

What says  dstart.error

It looks as if you do not have a full initialization in these 
directories. And remember, dstart needs not only *in* files, but also 
case.rsp/up/dn from  x lstart



On 11/15/19 4:18 PM, prasad jayasena wrote:
> 
> Dear wien2k developers and users
> 
> I am not sure whether there is another forum or place to send my 
> previous question regarding elastic property module comes with wien2k 
> module. I really appreciate if someone can reply to my previous post 
> regarding the issue in running rhomb.job etc.
> 
> Thank you and kindly expecting your support.
> 
> Prasad
> 
> 
> On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena 
>  wrote:
> 
> 
> Dear users
> 
> I need to calculate elastic constants of a cubic material. I tried to 
> use the instruction given in the wien2k user guide and could create 
> elastic, rhomb, tetra and eos directories successfully ( init_elast and 
> elast_setup). But I am unable to run any of the other job scripts 
> rhomb.job, tetra.job etc.
> 
> My system is spin polarized. So This is how I tried it.
> 
> 
> 
> 
> #!/bin/tcsh
> #SBATCH --nodes=1
> #SBATCH --ntasks-per-node=25
> #SBATCH --mem-per-cpu=30G
> #SBATCH --time=00-04:00
> 
> 
> 
> module load wien2k-18.2
> 
> echo "NTASKS  = $SLURM_NTASKS"
> setenv SCRATCH /scratch/CASE_1/elast
> 
> 
> 
> #Modify this script according to your needs
> 
> 
> set flist = `ls rhomb_*.struct | cut -c 1-11`
> cd ./rhomb
> foreach i ($flist)
> echo $i
> cp ../$i.struct ./rhomb.struct
> x_lapw dstart -p
> x_lapw dstart -up -p
> x_lapw dstart -dn -p
> cp ../result/$i.clmsum ./rhomb.clmsum
> cp ../result/$i.clmup ./rhomb.clmup
> cp ../result/$i.clmdn ./rhomb.clmdn
> runsp_lapw -p -ec 0.1 -cc 0.0001
>      set stat = $status
>      if ($stat) then
>          echo "ERROR status in" $i
>          exit 1
>      endif
> 
> #echo $i >> error
> #x lapw2 -p -qtl | & tee -a error
> #x tetra
> #mv rhomb.outputt $i.outputt
> #mv rhomb.qtl $i.qtl
> #mv rhomb.dos1 $i.dos1
> #mv rhomb.dos1ev $i.dos1ev
> save_lapw $i
> mv $i.* ../result
> end
> 
> 
> 
> The error I am getting is :
> 
>      Loading module: Wien2k - Version 18.2 - Released 17. July 2018.
> 
> NTASKS  = 32
> rhomb___0.0
> running dstart in single mode
> DSTART - Error
> **  dstart crashed!
> cat: No match.
> 0.058u 0.060s 0:00.17 64.7%    0+0k 60832+48io 226pf+0w
> error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c 
> dstart.def  failed
> running dstart in single mode
> DSTART - Error
> **  dstart crashed!
> cat: No match.
> 0.057u 0.054s 0:00.17 58.8%    0+0k 60816+40io 226pf+0w
> error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up 
> -c updstart.def  failed
> running dstart in single mode
> DSTART - Error
> **  dstart crashed!
> cat: No match.
> 0.055u 0.063s 0:00.17 64.7%    0+0k 60816+40io 226pf+0w
> error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn 
> -c dndstart.def  failed
> cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory
> cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory
> cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory
> forrtl: severe (24): end-of-file during read, unit 8, file 
> /scratch/CASE_1/elast/rhomb/rhomb.clmsum
> Image              PC                Routine            Line        Source
> lapw0              00497F9E  Unknown              Unknown  Unknown
> lapw0              004BE08D  Unknown              Unknown  Unknown
> lapw0              00435B8E  MAIN__                    452  lapw0.F
> lapw0              00409E6E  Unknown              Unknown  Unknown
> libc.so.6          2AE5ACDC02E0  Unknown              Unknown  Unknown
> lapw0              00409D6A  Unknown              Unknown  Unknown
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> 
>  >  stop error
> ERROR status in rhomb___0.0
> 
> 
> 
> 
> 
> Can someone please show 

Re: [Wien] error in elastic calculation

[prasad jayasena]

 
Dear wien2k developers and users

I am not sure whether there is another forum or place to send my previous 
question regarding elastic property module comes with wien2k module. I really 
appreciate if someone can reply to my previous post regarding the issue in 
running rhomb.job etc. 

Thank you and kindly expecting your support.

Prasad


 On Thursday, November 14, 2019, 2:28:11 p.m. CST, prasad jayasena 
 wrote:  
 
 Dear users

I need to calculate elastic constants of a cubic material. I tried to use the 
instruction given in the wien2k user guide and could create elastic, rhomb, 
tetra and eos directories successfully ( init_elast and elast_setup). But I am 
unable to run any of the other job scripts rhomb.job, tetra.job etc. 

My system is spin polarized. So This is how I tried it.




#!/bin/tcsh
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=25
#SBATCH --mem-per-cpu=30G
#SBATCH --time=00-04:00



 module load wien2k-18.2  

echo "NTASKS  = $SLURM_NTASKS"
setenv SCRATCH /scratch/CASE_1/elast



#Modify this script according to your needs


set flist = `ls rhomb_*.struct | cut -c 1-11`
cd ./rhomb
foreach i ($flist)
echo $i
cp ../$i.struct ./rhomb.struct
x_lapw dstart -p 
x_lapw dstart -up -p
x_lapw dstart -dn -p
cp ../result/$i.clmsum ./rhomb.clmsum
cp ../result/$i.clmup ./rhomb.clmup
cp ../result/$i.clmdn ./rhomb.clmdn
runsp_lapw -p -ec 0.1 -cc 0.0001
    set stat = $status
    if ($stat) then
        echo "ERROR status in" $i
        exit 1
    endif
 
#echo $i >> error
#x lapw2 -p -qtl | & tee -a error
#x tetra
#mv rhomb.outputt $i.outputt
#mv rhomb.qtl $i.qtl
#mv rhomb.dos1 $i.dos1
#mv rhomb.dos1ev $i.dos1ev
save_lapw $i
mv $i.* ../result
end



The error I am getting is :

    Loading module: Wien2k - Version 18.2 - Released 17. July 2018.

NTASKS  = 32
rhomb___0.0
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.058u 0.060s 0:00.17 64.7%    0+0k 60832+48io 226pf+0w
error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c 
dstart.def  failed
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.057u 0.054s 0:00.17 58.8%    0+0k 60816+40io 226pf+0w
error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up -c 
updstart.def  failed
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.055u 0.063s 0:00.17 64.7%    0+0k 60816+40io 226pf+0w
error: command  /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn -c 
dndstart.def  failed
cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory
forrtl: severe (24): end-of-file during read, unit 8, file 
/scratch/CASE_1/elast/rhomb/rhomb.clmsum
Image              PC                Routine            Line        Source      
      
lapw0              00497F9E  Unknown              Unknown  Unknown
lapw0              004BE08D  Unknown              Unknown  Unknown
lapw0              00435B8E  MAIN__                    452  lapw0.F
lapw0              00409E6E  Unknown              Unknown  Unknown
libc.so.6          2AE5ACDC02E0  Unknown              Unknown  Unknown
lapw0              00409D6A  Unknown              Unknown  Unknown
grep: No match.
grep: No match.
grep: No match.
grep: No match.

>  stop error
ERROR status in rhomb___0.0





Can someone please show me the error in the script?


Thank you
Prasad
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[Wien] error in elastic calculation

[prasad jayasena]

Dear users

I need to calculate elastic constants of a cubic material. I tried to use the 
instruction given in the wien2k user guide and could create elastic, rhomb, 
tetra and eos directories successfully ( init_elast and elast_setup). But I am 
unable to run any of the other job scripts rhomb.job, tetra.job etc. 

My system is spin polarized. So This is how I tried it.




#!/bin/tcsh
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=25
#SBATCH --mem-per-cpu=30G
#SBATCH --time=00-04:00



 module load wien2k-18.2  

echo "NTASKS  = $SLURM_NTASKS"
setenv SCRATCH /scratch/CASE_1/elast



#Modify this script according to your needs


set flist = `ls rhomb_*.struct | cut -c 1-11`
cd ./rhomb
foreach i ($flist)
echo $i
cp ../$i.struct ./rhomb.struct
x_lapw dstart -p 
x_lapw dstart -up -p
x_lapw dstart -dn -p
cp ../result/$i.clmsum ./rhomb.clmsum
cp ../result/$i.clmup ./rhomb.clmup
cp ../result/$i.clmdn ./rhomb.clmdn
runsp_lapw -p -ec 0.1 -cc 0.0001
set stat = $status
if ($stat) then
echo "ERROR status in" $i
exit 1
endif
 
#echo $i >> error
#x lapw2 -p -qtl | & tee -a error
#x tetra
#mv rhomb.outputt $i.outputt
#mv rhomb.qtl $i.qtl
#mv rhomb.dos1 $i.dos1
#mv rhomb.dos1ev $i.dos1ev
save_lapw $i
mv $i.* ../result
end



The error I am getting is :

Loading module: Wien2k - Version 18.2 - Released 17. July 2018.

NTASKS  = 32
rhomb___0.0
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.058u 0.060s 0:00.17 64.7% 0+0k 60832+48io 226pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -c 
dstart.def   failed
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.057u 0.054s 0:00.17 58.8% 0+0k 60816+40io 226pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -up -c 
updstart.def   failed
running dstart in single mode
DSTART - Error
**  dstart crashed!
cat: No match.
0.055u 0.063s 0:00.17 64.7% 0+0k 60816+40io 226pf+0w
error: command   /home/software/Build_WIEN2k_18.2_M01/bin/dstartpara -dn -c 
dndstart.def   failed
cp: cannot stat '../result/rhomb___0.0.clmsum': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmup': No such file or directory
cp: cannot stat '../result/rhomb___0.0.clmdn': No such file or directory
forrtl: severe (24): end-of-file during read, unit 8, file 
/scratch/CASE_1/elast/rhomb/rhomb.clmsum
Image  PCRoutineLineSource  
   
lapw0  00497F9E  Unknown   Unknown  Unknown
lapw0  004BE08D  Unknown   Unknown  Unknown
lapw0  00435B8E  MAIN__452  lapw0.F
lapw0  00409E6E  Unknown   Unknown  Unknown
libc.so.6  2AE5ACDC02E0  Unknown   Unknown  Unknown
lapw0  00409D6A  Unknown   Unknown  Unknown
grep: No match.
grep: No match.
grep: No match.
grep: No match.

>   stop error
ERROR status in rhomb___0.0





Can someone please show me the error in the script?


Thank you
Prasad
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Re: [Wien] Volume optimization

[prasad jayasena]

 
Dear Dr. Gerhad

I am not good at programing. So I am not sure whether what I have tried is what 
you have said. I copied the optimize.job below. But it did not work. 


for each i ( \
 case___-5.00 \
 case___-4.00 \
 case___-3.00 \
 case___-2.00 \
 case___-1.00 \
 case0.00 \
 case1.00 \
 casel2.00 \
 case3.00 \
 case4.00 \
 case5.00 \
 )
 
 rm case.struct # NFS-bug
 cp ${i}.struct case.struct
 
 
 # Please uncomment and adapt any of the lines below according to your needs 
 # if you have a previous optimize-run:
 # cp ${i}_default.clmsum case.clmsum
 # cp ${i}_default.clmup case.clmup
 # cp ${i}_default.clmdn case.clmdn
 # if you want to start with dstart:
 # x dstart -p 
 # x dstart -up -p 
 # x dstart -dn -p 
 # recommended default method: use charge extrapolation
 clmextrapol_lapw
 if (-e case.clmup && ! -z case.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif
 
 # modify the run_lapw command below
 # (parallel, convergence, iter.diag, MSR1a minimization,...) or
 # comment the run_lapw line and activate spinpolarization
 
 x symmetso
 cp ${i}.struct_so case.struct


 cp ${i}_default.clmsum_so case.clmsum
 cp ${i}_default.clmup_so case.clmup
 cp ${i}_default.clmdn_so case.clmdn


 runsp_lapw -p -ec 0.1 -cc 0.0001 -so



If it is possible could you please let me know what is wrong with this script. 
Thank you
Prasad





 On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:  
 
 Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

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 Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
Albert Szent-Gyorgi
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Re: [Wien] Bandstructure with SOC

[prasad jayasena]

 
Dear Prof. Blaha

Thank you very much for clearing me the correct procedure. This time, when I 
run "x spaghetti -up -so" (without -p as you asked) it finished without any 
problem.



In the previous process, I submitted following command in a single job script:
x lapw1 -band -up -p 
x lapw1 -band -dn -p 
x lapwso -up -p
x lapw2 -band -qtl -so -up -p 

But the x spaghetti -so -up -p was in a second job. And it crashed.
But without -p , it works.


Thank you all.

Prasad



 On Friday, November 8, 2019, 3:23:06 p.m. CST, Peter Blaha 
 wrote:  
 
 I think  x spaghetti -p -so -up works fine.

My guess: You probably destroyed your .processes file before the 
spaghetti step ? Most likely because of doing this in an extra batch job ?

You must describe your procedure much more exactly, otherwise one can 
only "guess" what could cause the problem.
Please cut and paste your actual job/commands, not type them in (with 
missing some important details).

Apparently you did this in batch jobs (one or 2 or 3 different ones) ???

> After I tried doing bandstructure. Here is my procedure;
>  1. created klist_band
> 2.
> x lapw1 -band -up -p
> x lapw1 -band -dn -p > x lapwso -up -p

so far ok.
Is the lapw2 step done in the same batch job ??

> x lapw2 -band -qtl -up -p

This misses a  -so  switch !!!
and what about  x lapw2 -band -so -qtl -dn -p  ???
You will get only the qtlup file, thus cannot do the spin-dn projections 
in a fat band plot.

> All these runs finished correct.
> 
> 3. I added the E_fermi in case.insp
> 4. xspaghetti -so -up -p

I would never use a batch job for the spaghetti step. This is so short 
and should be done on the frontend!!!

> In the slurm job file I see the following message .
> 
> case.outputso created from 0 parallel files
>    ERROR IN OPENING UNIT:          7
>          FILENAME:
>  case.outputso
>      STATUS: old          FORM:formatted
> OPEN FAILED
> 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w

It says:  ... created from 0 parallel files.

The x script needs to know how many parallel jobs you had used for 
lapw1/so. It does it using a  .processes file

what gives:
ls -als .processes
cat .processes

Does it still exist and contains the 32 processes you talked in some 
other mail ??  I expect you destroyed it in the second batch job.

---
Anyway, the fix is easy as indicated by Oleg in a previous mail. 
Concatenate all outputso_* files into one single outputso file.
    cat case.outputso_1 > case.outputso
    cat case.outputso_2 >> case.outputso
    cat case.outputso_3 >> case.outputso
    etc...
Then run  x spaghetti -so -up  (but WITHOUT  -p)
and probably  also  x spaghetti -so -dn (at least when you do fat bands).

-- 
--
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Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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Re: [Wien] Bandstructure with SOC

[prasad jayasena]

 Dear Karel

Lapw1 does not run with -so. I already have included -so in lapw2. I noticed I 
have not put -so in spaghetti in the email. But my actual run includes it. 
Unfortunately it does not give me the plot.

Thank you for your time on behalf of me.

prasad 


 On Friday, November 8, 2019, 11:37:59 a.m. CST, Karel Vyborny 
 wrote:  
 
 Try using -so with lapw1, lapw2 (and if needed also with lapwso)

KV


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 8 Nov 2019, prasad jayasena wrote:

> Dear wien2k community
>
>
> I am using WIEN2k Version 18.2 and am trying to do a bandstructure 
> calculation of a fcc structure with spin-polarized, FM and SOC added. I 
> first finished SCF and saved the calculation. Then finished the scf with 
> SOC added and saved it.
>
> After I tried doing bandstructure. Here is my procedure;
> 1. created klist_band
> 2.
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
> x lapwso -up -p
>
> x lapw2 -band -qtl -up -p
>
> All these runs finished correct.
>
> 3. I added the E_fermi in case.insp
> 4. xspaghetti -so -up -p
>
> But at this step I get errors and all the files spaghettiup_ps, 
> spaghettiup_ene,  outputspup,  irrepsoup, bandsup.agr  are empty.
>
> In upspaghetti.def I get the following.
> 5, 'case.insp',        'old',    'formatted',0
> 6, 'case.outputspup',    'unknown','formatted',0
> 9, 'case.qtlup',          'unknown','formatted',0
> 10,'case.spaghettiup_ene','unknown','formatted',0
> 11,'case.spaghettiup_ps', 'unknown','formatted',0
> 20,'case.struct',      'old',    'formatted',0
> 30,'case.irrepsoup',          'unknown','formatted',0
> 40,'case.bandsup.agr',      'unknown','formatted',0
> 7, 'case.outputso',  'old','formatted',0
>
>
> In the slurm job file I see the following message .
>
> case.outputso created from 0 parallel files
>  ERROR IN OPENING UNIT:          7
>        FILENAME:
> case.outputso
>    STATUS: old          FORM:formatted
> OPEN FAILED
> 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w
>
>
> Can someone identify the problem with this ? I appreciate your suggestion 
> very much.
>
> Thank you
> Prasad
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Re: [Wien] Bandstructure with SOC

[prasad jayasena]

 Dear Prof. Oleg

I have used 32 processors in the calculation and it has created 32 outputso_* 
files. So I do not no whether it is possible and how to do single output file 
with them.

Thank you
Prasad


 On Friday, November 8, 2019, 12:56:39 p.m. CST, Oleg Rubel 
 wrote:  
 
 It seems that we should expect case.outputso_* files being present 
because of the [-p] option in "x lapwso -up -p".

Here is what the manual says:

x spaghetti [-up|dn] [-so] [-p] [-hf] [-enefile]

The -p switch directs spaghetti to use the case.output1_* files of a 
k-point parallel lapw1.

It seems that [-p] option in spaghetti switches to correct file names 
for lapw1 output files, but does not do it for lapwso for some reason?

In case you have only one file case.outputso_1, maybe you can simply copy it
    cp case.outputso_1 case.outputso


Best regards
Oleg

-- 
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2019-Nov.-08 12:09, prasad jayasena wrote:
> Dear wien2k community
> 
> 
> I am using WIEN2k Version 18.2 and am trying to do a bandstructure 
> calculation of a fcc structure with spin-polarized, FM and SOC added. I first 
> finished SCF and saved the calculation. Then finished the scf with SOC added 
> and saved it.
> 
> After I tried doing bandstructure. Here is my procedure;
>  1. created klist_band
> 2.
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
> x lapwso -up -p
> 
> x lapw2 -band -qtl -up -p
> 
> All these runs finished correct.
> 
> 3. I added the E_fermi in case.insp
> 4. xspaghetti -so -up -p
> 
> But at this step I get errors and all the files spaghettiup_ps, 
> spaghettiup_ene,  outputspup,  irrepsoup, bandsup.agr  are empty.
> 
> In upspaghetti.def I get the following.
> 5, 'case.insp',        'old',    'formatted',0
> 6, 'case.outputspup',    'unknown','formatted',0
> 9, 'case.qtlup',          'unknown','formatted',0
> 10,'case.spaghettiup_ene','unknown','formatted',0
> 11,'case.spaghettiup_ps', 'unknown','formatted',0
> 20,'case.struct',      'old',    'formatted',0
> 30,'case.irrepsoup',          'unknown','formatted',0
> 40,'case.bandsup.agr',      'unknown','formatted',0
> 7, 'case.outputso',  'old','formatted',0
> 
> 
> In the slurm job file I see the following message .
> 
> case.outputso created from 0 parallel files
>    ERROR IN OPENING UNIT:          7
>          FILENAME:
>  case.outputso
>      STATUS: old          FORM:formatted
> OPEN FAILED
> 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w
> 
> 
> Can someone identify the problem with this ? I appreciate your suggestion 
> very much.
> 
> Thank you
> Prasad
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[Wien] Bandstructure with SOC

[prasad jayasena]

Dear wien2k community


I am using WIEN2k Version 18.2 and am trying to do a bandstructure calculation 
of a fcc structure with spin-polarized, FM and SOC added. I first finished SCF 
and saved the calculation. Then finished the scf with SOC added and saved it.

After I tried doing bandstructure. Here is my procedure;
 1. created klist_band
2. 
x lapw1 -band -up -p
x lapw1 -band -dn -p
x lapwso -up -p

x lapw2 -band -qtl -up -p 

All these runs finished correct.

3. I added the E_fermi in case.insp
4. xspaghetti -so -up -p

But at this step I get errors and all the files spaghettiup_ps, 
spaghettiup_ene,  outputspup,   irrepsoup, bandsup.agr   are empty. 

In upspaghetti.def I get the following. 
5, 'case.insp', 'old','formatted',0
6, 'case.outputspup', 'unknown','formatted',0
9, 'case.qtlup',  'unknown','formatted',0
10,'case.spaghettiup_ene','unknown','formatted',0
11,'case.spaghettiup_ps', 'unknown','formatted',0
20,'case.struct',   'old','formatted',0
30,'case.irrepsoup',  'unknown','formatted',0
40,'case.bandsup.agr',   'unknown','formatted',0
7, 'case.outputso',  'old','formatted',0


In the slurm job file I see the following message .

case.outputso created from 0 parallel files
  ERROR IN OPENING UNIT:   7
FILENAME: 
 case.outputso  
STATUS: old  FORM:formatted  
OPEN FAILED
0.001u 0.009s 0:00.10 0.0%  0+0k 8784+0io 28pf+0w


Can someone identify the problem with this ? I appreciate your suggestion very 
much.

Thank you
Prasad
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Re: [Wien] Volume optimization

[prasad jayasena]

 Thank you Dr. Gerhard and Marks

I am waiting for your file and meanwhile I will try your procedure.

With regards 
Prasad
 On Wednesday, November 6, 2019, 11:19:17 a.m. CST, Fecher, Gerhard 
 wrote:  
 
 Depends whether it is spin polarized or not

if not it should run using -so in your optimize.job
Indeed you need to initialize SO at least once 

in case of spin polarization you have to check that the structures andclm and 
other files are all correct

Usually I run a spin polarized optimize job first without so and then
I initialize so
afterwards
I run x symmetso in the optimize.job for each structure and copy the new so 
structure and clm files e.g.:
      x symmetso # -c 
      cp case.struct_so case.struct
      cp caseclm_so ...
      ...
      runsp_lapw -so -ec ...


I am presently out of office, I will send later the changed fortran file that 
provides the commands in optimize.job

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 Laurence 
Marks [laurence.ma...@gmail.com]
Gesendet: Mittwoch, 6. November 2019 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume optimization

Volume optimization with SOC should work -- force optimization does not.

On Wed, Nov 6, 2019 at 10:45 AM prasad jayasena 
mailto:prasad@yahoo.com>> wrote:
Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu/>
Corrosion in 4D: 
www.numis.northwestern.edu/MURI<http://www.numis.northwestern.edu/MURI>
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[Wien] Volume optimization

[prasad jayasena]

Dear wien2k community

Is it possible to do a volume optimization with SOC added? I tried adding -so 
in the optimize.job , but it crashed.

Thank you

Prasad
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[Wien] Fw: electronoccupancy in dmatup/dn

[prasad jayasena]

 Dear Prof. P. Blaha

I apologies for my basic knowledge, I am new to this field and I accept that I 
have many things to learn. I try my best to learn all these correctly.

I checked the DOS in my scf-sp and hubbard-U added case.

In runsp_lapw, it is metallic and conduction bands are dominated by f-electrons 
only, and it doesn't show any f-electron in valance band. the QTL001and QTL002 
are;

:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.9965 2.0077 5.1500 0.5380 0.7525 0.7120 0.7040 1.0287 1.1474 1.0191 
1.0006 1.0300

:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 0.9876 2.0052 5.1575 0.5790 0.7022 0.7209 0.7028 1.0530 1.0304 1.0279 
1.0188 1.0203


in runsp_lapw -orb case:
Still metal. But there are f-bands in both valance and conduction bands now

:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.9077 2.13283 5.1590 0.3702 0.7082 0.7452 0.7073 1.1299 1.0491 1.0198 
1.0193 1.0390

:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 0.9154 2.1210 5.1754 0.5125 0.7100 0.7008 0.7116 1.1582 1.0402 1.0320 
1.0218 1.0239



In both runsp_lapw and orb cases, I couldn't see d-orbital contribution in DOS.

Thank you

Prasad






On Thursday, August 1, 2019, 12:32:52 a.m. CST, Peter Blaha 
 wrote:


I guess you should first "understand" the results of a calculation,
before you start to experiment with more complicated tasks.

After runsp_lapw you saved the calculation.
What was the result of this calculation ??? Was it an insulator ??
Did you plot a DOS (also partial DOS including U-f states ?
Where are the 5f states ?
What was the occupation of the U-5f states (:QTL0XX line in the saved
scf file).

If even a GGA calculation gives "zero" (or very small) 5f occupation, a
GGA+U calculation can ONLY give you even smaller occupation, since a
filling of less than 0.5 e/orbital will shift these states further up
with GGA+U.
How much did the gap change with U ??
How are the occupations ??

I don't think that at least for your U6+ there is anything to play.

For the U+5 it could be different, but again, first one would need more
info in order to be able to guide you.

Am 31.07.2019 um 18:27 schrieb prasad jayasena:
> Dear experts
>
> I am trying a test case to learn the correct procedure to check local minima.
> Dear experts
>
> I am sending this followup questions related to my previous post on " 
> electron occupancy in dmatup/dn" in the mailing list.
>
>
> In the firt step I finished a "runsp_lapw" and saved. I checked 
> case.dmatup/dn and they were empty.
> Then "runsp_lapw -orb -dm" is employed.
>
> the dmatup/dn both have values similar to the one in my previous email. I 
> believe this work flow is corresponding to a random localization.
>
> I appreciate your support on following questions:
>
> (1)
> If I want to fix initial density matrix, is this the correct place to do it? 
> Is the only file I have to edit case.dmatup/dn?
>
> Or, do I have to do that without trying a random PBE+U as I have done? But in 
> that case since the case.dmatup/dn from PBE is empty, I wonder how to create 
> that file correctly.
>
> (2)
> If I need to include Spin orbital coupling, how I should proceed after this?
>
> (3)
> In my case I expected to have d-orbital electrons. But I do not see them in 
> the case.dmatup/dn. Are there any special flow to find d-matrix in the output?
>
> Thank you in advance
>
> Prasad

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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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Re: [Wien] electronoccupancy in dmatup/dn

[prasad jayasena]

 Dear Prof. P. Blaha

I apologies for my basic knowledge, I am new to this field and I accept that I 
have many things to learn. I try my best to learn all these correctly.

I checked the DOS in my scf-sp and hubbard-U added case.

 In runsp_lapw, it is metallic and conduction bands are dominated by 
f-electrons only, and it doesn't show any f-electron in valance band. the 
QTL001and QTL002 are;

:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.9965 2.0077 5.1500 0.5380 0.7525 0.7120 0.7040 1.0287 1.1474 1.0191 
1.0006 1.0300

:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 0.9876 2.0052 5.1575 0.5790 0.7022 0.7209 0.7028 1.0530 1.0304 1.0279 
1.0188 1.0203


in runsp_lapw -orb case:
Still metal. But there are f-bands in both valance and conduction bands now

:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.9077 2.13283 5.1590 0.3702 0.7082 0.7452 0.7073 1.1299 1.0491 1.0198 
1.0193 1.0390

:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL002: 0.9154 2.1210 5.1754 0.5125 0.7100 0.7008 0.7116 1.1582 1.0402 1.0320 
1.0218 1.0239



In both runsp_lapw and orb cases, I couldn't see d-orbital contribution in DOS.

Thank you

Prasad






 On Thursday, August 1, 2019, 12:32:52 a.m. CST, Peter Blaha 
 wrote:  
 
 I guess you should first "understand" the results of a calculation, 
before you start to experiment with more complicated tasks.

After runsp_lapw  you saved the calculation.
What was the result of this calculation ??? Was it an insulator ??
Did you plot a DOS (also partial DOS including U-f states ?
Where are the 5f states ?
What was the occupation of the U-5f states (:QTL0XX line in the saved 
scf file).

If even a GGA calculation gives "zero" (or very small) 5f occupation, a 
GGA+U calculation can ONLY give you even smaller occupation, since a 
filling of less than 0.5 e/orbital will shift these states further up 
with GGA+U.
How much did the gap change with U ??
How are the occupations ??

I don't think that at least for your U6+ there is anything to play.

For the U+5 it could be different, but again, first one would need more 
info in order to be able to guide you.

Am 31.07.2019 um 18:27 schrieb prasad jayasena:
> Dear experts
> 
> I am trying a test case to learn the correct procedure to check local minima.
> Dear experts
> 
> I am sending this followup questions related to my previous post on " 
> electron occupancy in dmatup/dn" in the mailing list.
> 
> 
> In the firt step I finished a "runsp_lapw" and saved. I checked 
> case.dmatup/dn and they were empty.
> Then "runsp_lapw -orb -dm" is employed.
> 
> the dmatup/dn both have values similar to the one in my previous email. I 
> believe this work flow is corresponding to a random localization.
> 
> I appreciate your support on following questions:
> 
> (1)
> If I want to fix initial density matrix, is this the correct place to do it? 
> Is the only file I have to edit case.dmatup/dn?
> 
> Or,  do I have to do that without trying a random PBE+U as I have done? But 
> in that case since the case.dmatup/dn from PBE is empty, I wonder how to 
> create that file correctly.
> 
> (2)
> If I need to include Spin orbital coupling, how I should proceed after this?
> 
> (3)
> In my case I expected to have d-orbital electrons. But I do not see them in 
> the case.dmatup/dn. Are there any special flow to find d-matrix in the output?
> 
> Thank you in advance
> 
> Prasad
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-- 
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-
 

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Re: [Wien] electronoccupancy in dmatup/dn

[prasad jayasena]

 Dear professor
Thank you for your directions sir. I will try to understand this procedure.

Prasad

 On Wednesday, July 31, 2019, 5:08:34 p.m. CST, Laurence Marks 
 wrote:  
 
 N.B., I should of course have said Hermitian, not symmetric.
N.N.B., the extension to include spin-orbit is simple.
On Wed, Jul 31, 2019 at 11:24 PM Laurence Marks  
wrote:

A little math/analysis may be helpful -- with the caveat that this is my 
interpretation and I am currently on travel.
The density matrix (ignoring spin-orbit for simplicity) "D" is a conjugate 
symmetric MxM matrix, M=5 for d electrons. From standard linear algebra it can 
be decomposed as
    D = U^T L U
where "U" is the MxM unitary matrix of eigenvectors, and "L" is the diagonal 
eigenvalue matrix. You can interpret the different eigenvectors as pseudo 
orbitals of the different p, d, f, and the eigenvalues as the occupancies. 
(Think about this please.) The total d (or p, f) occupancy is the sum of the 
eigenvalues which is equal to the trace of D.

A small fortran, C or some other code such as matlab etc can be used to 
generate U & L.
One can setup different density matrices by choosing different L values, and 
recreating D. As Fabien said before one would use this in a +U method to setup 
the values then run some cycles with fixed +U (i.e. -orbc) to establish the 
particular spin state. Then let it run normally to see if the spin state is 
stable. (One can also do this with -eece but it is trickier.) You can either do 
this choosing your L values by hand, or even using a random number generator to 
Monte Carlo explore the spin space. (I did this once for 4f electrons.)
Warning: this is not completely trivial and you need to know how to manipulate 
Wien2k, not just run it blackbox.
N.B., I suggested some time ago adding the decomposition to (I think) lapwdm, 
but did not push. Any scientist who uses Wien2k should be capable of doing this 
analysis themselves.
On Wed, Jul 31, 2019 at 5:29 PM prasad jayasena  wrote:

Dear experts

I am trying a test case to learn the correct procedure to check local minima.
Dear experts

I am sending this followup questions related to my previous post on " electron 
occupancy in dmatup/dn" in the mailing list. 


In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn 
and they were empty.
Then "runsp_lapw -orb -dm" is employed.

the dmatup/dn both have values similar to the one in my previous email. I 
believe this work flow is corresponding to a random localization.

I appreciate your support on following questions:

(1)
If I want to fix initial density matrix, is this the correct place to do it? Is 
the only file I have to edit case.dmatup/dn?

Or,  do I have to do that without trying a random PBE+U as I have done? But in 
that case since the case.dmatup/dn from PBE is empty, I wonder how to create 
that file correctly.

(2)
If I need to include Spin orbital coupling, how I should proceed after this?

(3)
In my case I expected to have d-orbital electrons. But I do not see them in the 
case.dmatup/dn. Are there any special flow to find d-matrix in the output?

Thank you in advance

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


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.eduCorrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody else 
has thought"
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Re: [Wien] electronoccupancy in dmatup/dn

[prasad jayasena]

Dear experts

I am trying a test case to learn the correct procedure to check local minima.
Dear experts

I am sending this followup questions related to my previous post on " electron 
occupancy in dmatup/dn" in the mailing list. 


In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn 
and they were empty.
Then "runsp_lapw -orb -dm" is employed.

the dmatup/dn both have values similar to the one in my previous email. I 
believe this work flow is corresponding to a random localization.

I appreciate your support on following questions:

(1)
If I want to fix initial density matrix, is this the correct place to do it? Is 
the only file I have to edit case.dmatup/dn?

Or,  do I have to do that without trying a random PBE+U as I have done? But in 
that case since the case.dmatup/dn from PBE is empty, I wonder how to create 
that file correctly.

(2)
If I need to include Spin orbital coupling, how I should proceed after this?

(3)
In my case I expected to have d-orbital electrons. But I do not see them in the 
case.dmatup/dn. Are there any special flow to find d-matrix in the output?

Thank you in advance

Prasad
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Re: [Wien] electron occupancy in dmatup/dn

[prasad jayasena]

 Dear wien2k community
Following several literature, it looks this method of checking meta stable 
states is quite computationally demanding and time consuming. For my system 
with two uranium in 6+ and one uranium in 5+, there are many combinations to 
complete to find actual ground state following the procedure given in 
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.235125 ( and in many other 
similar papers). This is very time consuming and I am very frustrated as this 
is not the main focus of my paper. 

Meantime, there are a lot ofpapers which has used Hubbard U and J without 
following these procedures to avoid metastable localization. 
Do you know any particular case or any good reason which one does not need to 
check metastability still using hubbard U? Or at least a shorter method than 
this?

Thank you in advance. 

Prasad
 

On Sunday, July 28, 2019, 1:54:37 p.m. CST, Peter Blaha 
 wrote:  
 
 The trace of the dmat is about 0.38 f electrons for the first atom. You 
should see the same number in the corresponding case.scf2  :QTL  line.

It looks very small for U, in particular when you say that the other 
spin is similar, but I don't know any details.
First thing to do is always a regular PBE calculations. What are your 
results there ?

Please follow ALWAYS the recommended procedure:

init -sp
runsp
save pbe
x lapwdm -up/-dn
runsp -orb



Am 27.07.2019 um 22:00 schrieb prasad jayasena:
> Dear wien2k experts
> 
> I trying to understand density matrix in my calculation with wien2k and 
> I do not have a strong chemistry background.
> 
> I went through several research papers and mailing list. In my 
> case.dmatdn file I find follows
> 
>      1 atom density matrix
>      3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
>   7.0912546943894E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -1.5075261658481E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 4.6390168314472E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00      
> 2.5065098115310E-02 0.0E+00
>   0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   4.9032881076530E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.2624934826366E-03 0.0E+00      
> 0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00      
> 4.8251844354138E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.2624934826366E-03 0.0E+00      
> 0.0E+00 0.0E+00
>   4.9032881076530E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 2.5065098115310E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00      
> 4.6390168314472E-02 0.0E+00
>   0.0E+00 0.0E+00
>      -1.5075261658481E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   7.0912546943894E-02 0.0E+00
>      2 atom density matrix
>      3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
>   8.5906248781523E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   5.4581969618945E-03 1.8856396999089E-03      
> 0.0E+00 0.0E+00
>   1.0378050531245E-02    -2.2716253233185E-02      
> 0.0E+00 0.0E+00
>   2.1585329456663E-0

Re: [Wien] electron occupancy in dmatup/dn

[prasad jayasena]

 
Dear prof. Peter and Tran 

Thank you very much for your guidance. I went through the paper Dr. Tran 
mentioned (and several other papers of course) to understand occupation matrix. 
It was very helpful and I could grab diagonal occupation matrix. I am still 
confused with the way defining off-diagonal matrix. I m continuing reading to 
understand the way it is taken. Meanwhile I want to continue the calculation 
for diagonal case. 

In my case there are two uranium atoms with U5+ and U6+ configuration, (which 
means 5f0 6d1 7s0  and 5f0 6d0 7s0 electron configuration). Thus I believe I 
have to consider only "five" diagonal elements (for U5+)  and hope no need for 
U6+ atom. 

However I could not understand the calculation procedure. In their paper they 
said " we impose one particular diagonal occu-pation matrix during the first 10 
steps of the first self-consistent cycle. This constraint is then lifted and 
the calculation is left to converge on its own. " 

My question is where I have to put the occupation matrix and with what values I 
have to go with after the 10th iteration?




Prof. Peter
I am not sure why, but my scf output files does not show any QTL 
(case.dmatup/dn files are empty) value. Is this because the calculation wrong? 
I will redo this and will let you know.

Thank you again.
Prasad
On Sunday, July 28, 2019, 1:54:37 p.m. CST, Peter Blaha 
 wrote:  
 
 The trace of the dmat is about 0.38 f electrons for the first atom. You 
should see the same number in the corresponding case.scf2  :QTL  line.

It looks very small for U, in particular when you say that the other 
spin is similar, but I don't know any details.
First thing to do is always a regular PBE calculations. What are your 
results there ?

Please follow ALWAYS the recommended procedure:

init -sp
runsp
save pbe
x lapwdm -up/-dn
runsp -orb



Am 27.07.2019 um 22:00 schrieb prasad jayasena:
> Dear wien2k experts
> 
> I trying to understand density matrix in my calculation with wien2k and 
> I do not have a strong chemistry background.
> 
> I went through several research papers and mailing list. In my 
> case.dmatdn file I find follows
> 
>      1 atom density matrix
>      3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
>   7.0912546943894E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -1.5075261658481E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 4.6390168314472E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00      
> 2.5065098115310E-02 0.0E+00
>   0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   4.9032881076530E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.2624934826366E-03 0.0E+00      
> 0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00      
> 4.8251844354138E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.2624934826366E-03 0.0E+00      
> 0.0E+00 0.0E+00
>   4.9032881076530E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 2.5065098115310E-02 0.0E+00
>   0.0E+00 0.0E+00      
> 6.8288170705364E-03 0.0E+00
>   0.0E+00 0.0E+00      
> 4.6390168314472E-02 0.0E+00
>   0.0E+00 0.0E+00
>      -1.5075261658481E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   2.4373528948560E-02 0.0E+00      
> 0.0E+00 0.0E+00
>      -3.6693845819671E-02 0.0E+00      
> 0.0E+00 0.0E+00
>   7.0912546943894E-02 0.

[Wien] electron occupancy in dmatup/dn

[prasad jayasena]

Dear wien2k experts
I trying to understand density matrix in my calculation with wien2k and I do 
not have a strong chemistry background.
I went through several research papers and mailing list. In my case.dmatdn file 
I find follows
    1 atom density matrix
    3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
 7.0912546943894E-02 0.0E+00   0.0E+00 
0.0E+00
    -3.6693845819671E-02 0.0E+00   0.0E+00 
0.0E+00
 2.4373528948560E-02 0.0E+00   0.0E+00 
0.0E+00
    -1.5075261658481E-02 0.0E+00
 0.0E+00 0.0E+00   4.6390168314472E-02 
0.0E+00
 0.0E+00 0.0E+00   6.8288170705364E-03 
0.0E+00
 0.0E+00 0.0E+00   2.5065098115310E-02 
0.0E+00
 0.0E+00 0.0E+00
    -3.6693845819671E-02 0.0E+00   0.0E+00 
0.0E+00
 4.9032881076530E-02 0.0E+00   0.0E+00 
0.0E+00
    -3.2624934826366E-03 0.0E+00   0.0E+00 
0.0E+00
 2.4373528948560E-02 0.0E+00
 0.0E+00 0.0E+00   6.8288170705364E-03 
0.0E+00
 0.0E+00 0.0E+00   4.8251844354138E-02 
0.0E+00
 0.0E+00 0.0E+00   6.8288170705364E-03 
0.0E+00
 0.0E+00 0.0E+00
 2.4373528948560E-02 0.0E+00   0.0E+00 
0.0E+00
    -3.2624934826366E-03 0.0E+00   0.0E+00 
0.0E+00
 4.9032881076530E-02 0.0E+00   0.0E+00 
0.0E+00
    -3.6693845819671E-02 0.0E+00
 0.0E+00 0.0E+00   2.5065098115310E-02 
0.0E+00
 0.0E+00 0.0E+00   6.8288170705364E-03 
0.0E+00
 0.0E+00 0.0E+00   4.6390168314472E-02 
0.0E+00
 0.0E+00 0.0E+00
    -1.5075261658481E-02 0.0E+00   0.0E+00 
0.0E+00
 2.4373528948560E-02 0.0E+00   0.0E+00 
0.0E+00
    -3.6693845819671E-02 0.0E+00   0.0E+00 
0.0E+00
 7.0912546943894E-02 0.0E+00
    2 atom density matrix
    3  0.00  0.00  0.00 L, Lx,Ly,Lz in global orthogonal system
 8.5906248781523E-02 0.0E+00   0.0E+00 
0.0E+00
 5.4581969618945E-03 1.8856396999089E-03   0.0E+00 
0.0E+00
 1.0378050531245E-02    -2.2716253233185E-02   0.0E+00 
0.0E+00
 2.1585329456663E-02    -3.9012706370743E-03
 0.0E+00 0.0E+00   2.2489193790070E-02 
0.0E+00
 0.0E+00 0.0E+00   1.6453501908921E-03 
1.5069057876921E-03
 0.0E+00 0.0E+00   6.1272311195482E-03    
-1.4717284041324E-02
 0.0E+00 0.0E+00
 5.4581969618945E-03    -1.8856396999089E-03   0.0E+00 
0.0E+00
 7.7904615518187E-02 0.0E+00   0.0E+00 
0.0E+00
 9.4486884160162E-03 9.5873755403030E-03   0.0E+00 
0.0E+00
 1.0378050531245E-02    -2.2716253233185E-02
 0.0E+00 0.0E+00   1.6453501908921E-03    
-1.5069057876921E-03
 0.0E+00 0.0E+00   1.5206949708353E-01 
0.0E+00
 0.0E+00 0.0E+00   1.6453501908921E-03 
1.5069057876921E-03
 0.0E+00 0.0E+00
 1.0378050531245E-02 2.2716253233185E-02   0.0E+00 
0.0E+00
 9.4486884160162E-03    -9.5873755403030E-03   0.0E+00 
0.0E+00
 7.7904615518187E-02 0.0E+00   0.0E+00 
0.0E+00
 5.4581969618945E-03 1.8856396999089E-03
 0.0E+00 0.0E+00   6.1272311195482E-03 
1.4717284041324E-02
 0.0E+00 0.0E+00   1.6453501908921E-03    
-1.5069057876921E-03
 0.0E+00 0.0E+00   2.2489193790070E-02 
0.0E+00
 0.0E+00 0.0E+00
 2.1585329456663E-02

Re: [Wien] creating a slab

[prasad jayasena]

 Dear Prof.. Gavin Abo
Thank you for your valuable advice.
I will try this.
Prasad

On Wednesday, August 1, 2018, 10:41:44 p.m. CST, Gavin Abo 
 wrote:  
 
  
Yes, or at least as far as I currently can tell, I believe support for CYZ 
lattices has not been implemented for "x supercell". 
 
 
I haven't tried it, but my guess is that happens for example with any space 
group 38_Amm2 structures (generated by sgroup):
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17648.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15437.html
 
As I have seen but not tried, a solution to the problem may have been to 
convert the CYZ lattice to a primitive (P lattice) using makeprimitive before 
using "x supercell" or using instead makesupercell of the octave structeditor 
(section 9.29 on page 218 of the WIEN2k 18.2 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]):
 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11050.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg5.html
 
 On 8/1/2018 12:02 PM, prasad jayasena wrote:
  
 
 Dear Wien2k developers and users 
  I need to create a slab of a lattice type CYZ (orthorombic) material of 11 
atoms for work function calculation. It has 3 layers in the unit cell. I tried 
to follow the steps in the exercise sheet of last workshop. 
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Exercises.pdf
 
  But when I try to run  "x supercell" with the struct file of CYZ type 
structure, the program terminated with the error below. 
   Fatal Error occured:
  Unknown lattice type: CYZ
 
  Program terminated.
 
  
  Does this mean this program does not support CYZ type structures? Then how to 
proceed with my structure? 
  I could complete the example for MgO in the above pdf. Can someone please 
advice me how to do this? I am using wien2k 17.1.
  
  Thank you 
  Prasad
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[Wien] creating a slab

[prasad jayasena]

Dear Wien2k developers and users
I need to create a slab of a lattice type CYZ (orthorombic) material of 11 
atoms for work function calculation. It has 3 layers in the unit cell. I tried 
to follow the steps in the exercise sheet of last workshop. 
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Exercises.pdf
But when I try to run  "x supercell" with the struct file of CYZ type 
structure, the program terminated with the error below.
 Fatal Error occured:
 Unknown lattice type: CYZ

 Program terminated.


Does this mean this program does not support CYZ type structures? Then how to 
proceed with my structure? 
I could complete the example for MgO in the above pdf. Can someone please 
advice me how to do this? I am using wien2k 17.1.

Thank you
Prasad
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Re: [Wien] Error in DOS calculation with WIEN2k 17.1

[prasad jayasena]

 Dear William
Thank you. I got it.Prasad

On Tuesday, July 31, 2018, 12:27:57 p.m. CST, William Lafargue-dit-Hauret 
 wrote:  
 
  
case.vector* files are located into the SCRATCH directory. If you would like to 
redefine it for a specific job, you can add the option "-scratch 
directory_name" to the run_lapw command (Section 5.1.4 UG).
 
Best,
 
William
 
 
 Le 31/07/2018 à 20:16, prasad jayasena a écrit :
  
   Dear William 

 
 
Thank you. The calculation is running now. Hope it will finish smoothly
 

 
 
Is there a way to set this vector files to generate in the proper place instead 
of in the working directory? (Or to set DOS to get the files from working 
directory?)
 Thank you again for the prompt reply 
  Prasad
   
  On Tuesday, July 31, 2018, 12:01:33 p.m. CST, William Lafargue-dit-Hauret 
 wrote:  
  
 
Dear Prasad,
 
case.vectorup/dn must be present in the scratch directory, not in the working 
directory.
 
Best,
 
William
 
 
 Le 31/07/2018 à 19:55, prasad jayasena a écrit :
  
   Dear developers and users 
  I am using wien2k 17.1 version. I recently completed scf calculation without 
any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI). 
  
  Now I tried calculation of DOS. But when I try   x lapw2 -p -up -qtl   I am 
getting the following error. 
running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


 However, in the working directory, there are two none-empty case. vectorup and 
case.vectordn files. I cannot solve this  error. The other thing is, if I did 
parallel mode scf calculation I believe it needs to create several 
vectorup/dn_x files. But here it is a single file. 
  
  Can someone please let me know what is wrong here. 
  Thank you 
  Prasad
 
  
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 -- 
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PhD Student
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Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
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 -- 
William LAFARGUE-DIT-HAURET
PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr 
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Re: [Wien] Error in DOS calculation with WIEN2k 17.1

[prasad jayasena]

 Dear William



Thank you. The calculation is running now. Hope it will finish smoothly




Is there a way to set this vector files to generate in the proper place instead 
of in the working directory? (Or to set DOS to get the files from working 
directory?)
Thank you again for the prompt reply
Prasad

On Tuesday, July 31, 2018, 12:01:33 p.m. CST, William Lafargue-dit-Hauret 
 wrote:  
 
  
Dear Prasad,
 
case.vectorup/dn must be present in the scratch directory, not in the working 
directory.
 
Best,
 
William
 
 
 Le 31/07/2018 à 19:55, prasad jayasena a écrit :
  
  Dear developers and users 
  I am using wien2k 17.1 version. I recently completed scf calculation without 
any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI). 
  
  Now I tried calculation of DOS. But when I try   x lapw2 -p -up -qtl   I am 
getting the following error. 
   running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


 However, in the working directory, there are two none-empty case. vectorup and 
case.vectordn files. I cannot solve this error. The other thing is, if I did 
parallel mode scf calculation I believe it needs to create several 
vectorup/dn_x files. But here it is a single file. 
  
  Can someone please let me know what is wrong here. 
  Thank you 
  Prasad

  
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 -- 
William LAFARGUE-DIT-HAURET
PhD Student
--
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: william.lafargue-dit-hau...@univ-rennes1.fr 
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[Wien] Error in DOS calculation with WIEN2k 17.1

[prasad jayasena]

Dear developers and users
I am using wien2k 17.1 version. I recently completed scf calculation without 
any error (runsp_lapw -p  -i 140 -ec 0.1 -cc 0.0001 -NI). 

Now I tried calculation of DOS. But when I try   x lapw2 -p -up -qtl   I am 
getting the following error.
running in single mode
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/scratch/UB-8.5-5000-SCF.vectorup


However, in the working directory, there are two none-empty case. vectorup and 
case.vectordn files. I cannot solve this error. The other thing is, if I did 
parallel mode scf calculation I believe it needs to create several 
vectorup/dn_x files. But here it is a single file. 

Can someone please let me know what is wrong here.
Thank you
Prasad
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[Wien] Fw: Error in supercell creation

[prasad jayasena]

 

   - Forwarded Message - From: prasad jayasena 
To: A. Mailing List for WIEN2k Users 
Sent: Tuesday, July 3, 2018, 11:27:27 a.m. 
CSTSubject: Error in supercell creation
 Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for 
predicting the work function. However I ended up with an error. Can someone 
suggest me a way to do it please.

 Fatal Error occured:
 Unknown lattice type: CYZ


Thank you
Prasad  ___
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[Wien] Error in supercell creation

[prasad jayasena]

Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic) for 
predicting the work function. However I ended up with an error. Can someone 
suggest me a way to do it please.

 Fatal Error occured:
 Unknown lattice type: CYZ


Thank you
Prasad___
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[Wien] Fw: Re: How to calculate work function

[prasad jayasena]

 Dear developers and users
I tried to create a supercell of U3O8 (sace group : Amm2, 38, orthorhombic). 
However I ended up with an error. Can someone suggest me a way to do it please.

 Fatal Error occured:
 Unknown lattice type: CYZ


Thank you
Prasad



   - Forwarded Message - From: prasad jayasena 
To: A Mailing list for WIEN2k users 
Sent: Thursday, June 28, 2018, 2:14:24 p.m. 
CSTSubject: Re: [Wien] How to calculate work function
  
Dear Professor Laurence Marks

Thank you so much for your answer. This discussion was very valuable

Prasad
On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks 
 wrote:  
 
 v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is the 
Coulomb and v5x is the exchange. (For a good calculation v5x should be small, 
it will never be zero.)

Whether one should use v5 or v5c is something I have debated with myself. I 
suspect that there are enough uncertainties in the XC used that they are 
equally bad.
On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena  wrote:

Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with 
spin polarization.
I have one more question.

I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction 
I believe I need z-component of Vzero . I found the values below from scf0 file 
and I am not quite sure which one is the relevant value.
:VZERO:v0,v0c,v0x  -1.73141  -0.86375  -0.86766 v5,v5c,v5x   0.38171   0.39653  
-0.01482
:VZERY:v0,v0c,v0x  -0.49951   0.0  -0.49951 v5,v5c,v5x  -0.49951   0.0  
-0.49951
:VZERX:v0,v0c,v0x  -0.86692  -0.32162  -0.54530 v5,v5c,v5x  -0.91974  -0.41621  
-0.50353

I checked the userguide::VZERO   Gives the total, Coulomb and xc-potential at 
z=0 and z=0.5 (meaningfull only for slabcalculations)a


I think  VZERY and VZERX are not relevant and not meaningful in my case since I 
have the slab in the z direction. But I am  not sure which value is at z=0.5?
I am sorry that I tried userguide and the mailing list to find any description 
on this. But I couldn't.
Thank you for your understanding and for your valuable comments

Prasad





On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo  
wrote:


Regarding the "head: cannot open 'super.inm' for reading: No such file or 
directory", yes, that is most likely because you missing a necessary step.

There should be different methods that you could use to solve that:

1) Since super.inm is automatically created by init_lapw, use the terminal 
command: init_lapw

2) If you use w2web, after clicking "initialize calc." in the menu, create the 
super.inm file by clicking on the button: Prepare input files

Note: Make sure you clicked the "x lstart" button first to create super.inm_st 
before clicking the "Prepare input files" button.

3) Create the case.inm yourself by using the two commands:
 x lstart
 cp super.inm_st super.inm

Regarding the "no super.clmsum(_old) file found", did you run "x dstart" during 
your "x symmetry, copy struct_st, instgen_lapw,etc" steps to create the 
super.clmsum file?

On 6/27/2018 1:36 PM, prasad jayasena wrote:

Dear Prof Gavin Abo
Thank you for your valuable instruction and for your time.
I couldn't get this corrected yet. I am giving all the steps I followed  and 
the recieved error below.
I am doing the calculation in "super" folder only
1. mkdir super2. cd super3. makestruct 
4. cp init.struct super.struct ( MgO structure correctly viewed through 
XCRYSDEN - so  n doubt about up to this step)5. x supercell (1x1x5 supercell 
with 30 bohr vacuum in z direction created)
6 cp super_super.struct super.struct ( structure is correct, viewed through 
xcrysden)7. x nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. 
x sgroup11. cp super.struct_sgroup super.struct
After this I did the other initilize steps as it is through w2web interface 
x symmetry, copy struct_st, instgen_lapw, etc
When I run SCF calculation now I am getting the following error in STDOUT
head: cannot open 'super.inm' for reading: No such file or directory
head: cannot open 'super.inm' for reading: No such file or directory
no super.clmsum(_old) file found, which is necessary for lapw0 !

>   stop error

I am not sure whether I am following the correct path or if I am missing some 
necessary steps.

Truly I am not sure the correct way to do this. I believe after correct 
supercell I should do initilize the structure and then run the required 
run_lapw or  runsp_lapw with -orb -dm -so options as required.

I appreciate very much if someone can correct me on this. I am really lost
Thank you in advance
Prasad

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w...@zeus.theoch

Re: [Wien] How to calculate work function

[prasad jayasena]

 
Dear Professor Laurence Marks

Thank you so much for your answer. This discussion was very valuable

Prasad
On Thursday, June 28, 2018, 1:55:22 p.m. CST, Laurence Marks 
 wrote:  
 
 v5,v5c,v5x are at z=0.5. v5 (1st number) is the total potential, v5c is the 
Coulomb and v5x is the exchange. (For a good calculation v5x should be small, 
it will never be zero.)

Whether one should use v5 or v5c is something I have debated with myself. I 
suspect that there are enough uncertainties in the XC used that they are 
equally bad.
On Thu, Jun 28, 2018 at 2:21 PM, prasad jayasena  wrote:

Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with 
spin polarization.
I have one more question.

I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction 
I believe I need z-component of Vzero . I found the values below from scf0 file 
and I am not quite sure which one is the relevant value.
:VZERO:v0,v0c,v0x  -1.73141  -0.86375  -0.86766 v5,v5c,v5x   0.38171   0.39653  
-0.01482
:VZERY:v0,v0c,v0x  -0.49951   0.0  -0.49951 v5,v5c,v5x  -0.49951   0.0  
-0.49951
:VZERX:v0,v0c,v0x  -0.86692  -0.32162  -0.54530 v5,v5c,v5x  -0.91974  -0.41621  
-0.50353

I checked the userguide::VZERO   Gives the total, Coulomb and xc-potential at 
z=0 and z=0.5 (meaningfull only for slabcalculations)a


I think  VZERY and VZERX are not relevant and not meaningful in my case since I 
have the slab in the z direction. But I am  not sure which value is at z=0.5?
I am sorry that I tried userguide and the mailing list to find any description 
on this. But I couldn't.
Thank you for your understanding and for your valuable comments

Prasad





On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo  
wrote:


Regarding the "head: cannot open 'super.inm' for reading: No such file or 
directory", yes, that is most likely because you missing a necessary step.

There should be different methods that you could use to solve that:

1) Since super.inm is automatically created by init_lapw, use the terminal 
command: init_lapw

2) If you use w2web, after clicking "initialize calc." in the menu, create the 
super.inm file by clicking on the button: Prepare input files

Note: Make sure you clicked the "x lstart" button first to create super.inm_st 
before clicking the "Prepare input files" button.

3) Create the case.inm yourself by using the two commands:
 x lstart
 cp super.inm_st super.inm

Regarding the "no super.clmsum(_old) file found", did you run "x dstart" during 
your "x symmetry, copy struct_st, instgen_lapw,etc" steps to create the 
super.clmsum file?

On 6/27/2018 1:36 PM, prasad jayasena wrote:

Dear Prof Gavin Abo
Thank you for your valuable instruction and for your time.
I couldn't get this corrected yet. I am giving all the steps I followed  and 
the recieved error below.
I am doing the calculation in "super" folder only
1. mkdir super2. cd super3. makestruct 
4. cp init.struct super.struct ( MgO structure correctly viewed through 
XCRYSDEN - so  n doubt about up to this step)5. x supercell (1x1x5 supercell 
with 30 bohr vacuum in z direction created)
6 cp super_super.struct super.struct ( structure is correct, viewed through 
xcrysden)7. x nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. 
x sgroup11. cp super.struct_sgroup super.struct
After this I did the other initilize steps as it is through w2web interface 
x symmetry, copy struct_st, instgen_lapw, etc
When I run SCF calculation now I am getting the following error in STDOUT
head: cannot open 'super.inm' for reading: No such file or directory
head: cannot open 'super.inm' for reading: No such file or directory
no super.clmsum(_old) file found, which is necessary for lapw0 !

>   stop error

I am not sure whether I am following the correct path or if I am missing some 
necessary steps.

Truly I am not sure the correct way to do this. I believe after correct 
supercell I should do initilize the structure and then run the required 
run_lapw or  runsp_lapw with -orb -dm -so options as required.

I appreciate very much if someone can correct me on this. I am really lost
Thank you in advance
Prasad

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Re: [Wien] How to calculate work function

[prasad jayasena]

 Dear Prof. Gavin Abo
Thank you very much. Yes it worked and I could finish one scf calculation with 
spin polarization.
I have one more question.

I know that, WF= VZERO -FERMI. Since I have given the vacuum along z-direction 
I believe I need z-component of Vzero . I found the values below from scf0 file 
and I am not quite sure which one is the relevant value.
:VZERO:v0,v0c,v0x  -1.73141  -0.86375  -0.86766 v5,v5c,v5x   0.38171   0.39653  
-0.01482
:VZERY:v0,v0c,v0x  -0.49951   0.0  -0.49951 v5,v5c,v5x  -0.49951   0.0  
-0.49951
:VZERX:v0,v0c,v0x  -0.86692  -0.32162  -0.54530 v5,v5c,v5x  -0.91974  -0.41621  
-0.50353

I checked the userguide::VZERO   Gives the total, Coulomb and xc-potential at 
z=0 and z=0.5 (meaningfull only for slabcalculations)a


I think  VZERY and VZERX are not relevant and not meaningful in my case since I 
have the slab in the z direction. But I am  not sure which value is at z=0.5? 
I am sorry that I tried userguide and the mailing list to find any description 
on this. But I couldn't.
Thank you for your understanding and for your valuable comments

Prasad





On Wednesday, June 27, 2018, 6:32:22 p.m. CST, Gavin Abo 
 wrote:  
 
  
Regarding the "head: cannot open 'super.inm' for reading: No such file or 
directory", yes, that is most likely because you missing a necessary step.
 
There should be different methods that you could use to solve that:
 
1) Since super.inm is automatically created by init_lapw, use the terminal 
command: init_lapw
 
2) If you use w2web, after clicking "initialize calc." in the menu, create the 
super.inm file by clicking on the button: Prepare input files
 
Note: Make sure you clicked the "x lstart" button first to create super.inm_st 
before clicking the "Prepare input files" button.
 
 3) Create the case.inm yourself by using the two commands:
  x lstart
  cp super.inm_st super.inm
 
Regarding the "no super.clmsum(_old) file found", did you run "x dstart" during 
your "x symmetry, copy struct_st, instgen_lapw, etc" steps to create the 
super.clmsum file?
 
 On 6/27/2018 1:36 PM, prasad jayasena wrote:
  
   Dear Prof Gavin Abo 
  Thank you for your valuable instruction and for your time. 
  I couldn't get this corrected yet. I am giving all the steps I followed  and 
the recieved error below. 
  I am doing the calculation in "super" folder only 
  1. mkdir super 2. cd super 3. makestruct 
  4. cp init.struct super.struct ( MgO structure correctly viewed through 
XCRYSDEN - so  n doubt about up to this step) 5. x supercell (1x1x5 supercell 
with 30 bohr vacuum in z direction created)
  6 cp super_super.struct super.struct ( structure is correct, viewed through 
xcrysden) 7. x nn 8. (warning appeared) cp super.struct_nn super.struct 9. x nn 
10. x sgroup 11. cp super.struct_sgroup super.struct 
  After this I did the other initilize steps as it is through w2web interface 
  x symmetry, copy struct_st, instgen_lapw, etc 
  When I run SCF calculation now I am getting the following error in STDOUT 
  head: cannot open 'super.inm' for reading: No such file or directory
 head: cannot open 'super.inm' for reading: No such file or directory
 no super.clmsum(_old) file found, which is necessary for lapw0 !
 
  >   stop error 
  
  I am not sure whether I am following the correct path or if I am missing some 
necessary steps. 
  
  Truly I am not sure the correct way to do this. I believe after correct 
supercell I should do initilize the structure and then run the required 
run_lapw or  runsp_lapw with -orb -dm -so options as required. 
  
  I appreciate very much if someone can correct me on this. I am really lost 
  Thank you in advance 
  Prasad
 
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Re: [Wien] How to calculate work function

[prasad jayasena]

 Dear Prof Gavin Abo
Thank you for your valuable instruction and for your time.
I couldn't get this corrected yet. I am giving all the steps I followed  and 
the recieved error below.
I am doing the calculation in "super" folder only
1. mkdir super2. cd super3. makestruct 
4. cp init.struct super.struct ( MgO structure correctly viewed through 
XCRYSDEN - so  n doubt about up to this step)5. x supercell (1x1x5 supercell 
with 30 bohr vacuum in z direction created)
6 cp super_super.struct super.struct ( structure is correct, viewed through 
xcrysden)7. x nn8. (warning appeared) cp super.struct_nn super.struct9. x nn10. 
x sgroup11. cp super.struct_sgroup super.struct
After this I did the other initilize steps as it is through w2web interface 
x symmetry, copy struct_st, instgen_lapw, etc
When I run SCF calculation now I am getting the following error in STDOUT
head: cannot open 'super.inm' for reading: No such file or directory
head: cannot open 'super.inm' for reading: No such file or directory
no super.clmsum(_old) file found, which is necessary for lapw0 !

>   stop error

I am not sure whether I am following the correct path or if I am missing some 
necessary steps. 

Truly I am not sure the correct way to do this. I believe after correct 
supercell I should do initilize the structure and then run the required 
run_lapw or  runsp_lapw with -orb -dm -so options as required. 

I appreciate very much if someone can correct me on this. I am really lost
Thank you in advance
Prasad



   On Tuesday, June 26, 2018, 8:13:03 p.m. CST, Gavin Abo 
 wrote:  
 
  
If it helps, there are the following related posts:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06138.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03184.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01143.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-March/012327.html
 
 Regarding the super.in0 error, if you have a folder X, usually you have 
X.struct in the folder that you use to create X_super.struct (generated by "x 
supercell").  Did you use the same directory for your supercell after that:
 
 save_lapw -d X_unitcell
 cp X_super.struct X.struct
 init_lapw <- Used to create X.in0
 
 or did you create a new Y folder (called super) for the supercell calculation; 
for example, using something like:
 
 mkdir super
 cp super.struct ./super/super.struct
 cd super
 init_lapw <- Used to create super.in0
 
 However, I cannot be of much help beyond that.
 
 On 6/26/2018 4:42 PM, prasad jayasena wrote:
  
  Dear developers and users 
  I need to calculate work function of a semiconductor. I have not done this 
calculation before. 
   I tried to complete the MgO example in the web (2016-work shop by prof. 
Blaha) and watched the video too. It explains the way for creating supercell 
nicely and I could generate the seven layer supercell with a gap. But after 
that I am lost. 
  Can anyone tell me what I have to do next please? I tried running scf, but it 
crashed with the error  "stop error: the required input file super.in0 for the 
next step could not be found" 
  Can I do this for systems with hubbard U and Spin Orbital coupling, If 
possible how I should add them? Thank you in advance. 
  Prasad
   
 
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[Wien] How to calculate work function

[prasad jayasena]

Dear developers and users
I need to calculate work function of a semiconductor. I have not done this 
calculation before.
 I tried to complete the MgO example in the web (2016-work shop by prof. Blaha) 
and watched the video too. It explains the way for creating supercell nicely 
and I could generate the seven layer supercell with a gap. But after that I am 
lost.
Can anyone tell me what I have to do next please? I tried running scf, but it 
crashed with the error  "stop error: the required input file super.in0 for the 
next step could not be found"
Can I do this for systems with hubbard U and Spin Orbital coupling, If possible 
how I should add them?Thank you in advance.
Prasad
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Re: [Wien] How to replace the availiable session list

[prasad jayasena]

Dear Dr. Gerhard H. Fecher
Thank you for your details.
I checked my home DIR for .w2web. It has only my old sessions. Somehow my 
recently created session information are lost.
I was doing some optical property calculations in my new sessions and SCF with 
hub-U and SO were done without errors. Now I started the post processing with 
new session name (this time I gave the folder name as the session name). Hope I 
can continue this without any error.?
One thing I need to clarify. the information shows when I check session 
management in w2web, are of the old session or of the newly created session?If 
I have lost session info file in home/user/host/.w2web, is there any other 
place where I can get those details?
Thank you in advance

Prasad
 

On Thursday, August 24, 2017 11:37 PM, "Fecher, Gerhard" 
 wrote:
 

 You may continue your work in an existing directory if there were no troubles 
before
If you create a session for an existing case (in an old folder), then you need 
to check that the session info is ok (see session mangement in w2web)
in particular complex or not, spin polarized or not, etc.

There is a hidden folder ".w2web" in your home directoty that contains all the 
information
The path to the stored sessions may look like
/home/user/.w2web/host/sessions
(user is your name, host is the name your computer used by w2web were the 
sessins are stored)

The folder "sessions" contains all stored sessions, unfortunately by their ID 
numbers,
however, the files are simple text files you can read with every editor
they contain the informations on the NAME (case), DIR (directory), etc.
needed by w2web.
You can use old session files in a new environment (if you still have them and 
the path (DIR) to your cases are still the same).


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 prasad 
jayasena [prasad@yahoo.com]
Gesendet: Freitag, 25. August 2017 00:42
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] How to replace the availiable session list

Dear Developers

Due to a network problem I lost connection with our computer system and after 
it got fixed I had a problem of connecting with WIEN2k interface. Somehow they 
fixed that problem too.
But now, when I try to load my sessions from w2web,I do not see any of my 
recent sessions in the "stored session" list. Unfortunately I didnot keep any 
record on the session names given.
My question is;
If I create a new session and use the previous folders to continue the case, 
would it give me errors? I mean, for example, If I do DOS calculation on a old 
folder with new session name, does it matter?

I know we can properly change session name or the directory through w2web. But 
since this is different, I am doubtful.

Is there a file/ place where I can see the session names?

Thank you in advance.

Prasad

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[Wien] How to replace the availiable session list

[prasad jayasena]

Dear Developers
Due to a network problem I lost connection with our computer system and after 
it got fixed I had a problem of connecting with WIEN2k interface. Somehow they 
fixed that problem too.But now, when I try to load my sessions from w2web,I do 
not see any of my recent sessions in the "stored session" list. Unfortunately I 
didnot keep any record on the session names given. 
My question is;If I create a new session and use the previous folders to 
continue the case, would it give me errors? I mean, for example, If I do DOS 
calculation on a old folder with new session name, does it matter?
I know we can properly change session name or the directory through w2web. But 
since this is different, I am doubtful. 

Is there a file/ place where I can see the session names?
Thank you in advance.
Prasad
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Re: [Wien] problem with the command addjoint-updn_lapw

[prasad jayasena]

Dear Prof. Abo
Thank you very much
Prasad J.. 

On Tuesday, August 15, 2017 8:39 PM, Gavin Abo  wrote:
 

  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html
  On 8/15/2017 8:06 AM, prasad jayasena wrote:
  
  Dear wien2k experts 
  I am trying to calculate the optical absorption spectrum of my sample. I 
completed the SCF run with hubbard-U and spin orbital coupling in a parallel 
calculation. Then I performed the below through terminal
  x lapw1 -p -up -orb
 x lapw1 -p -dn -orb
 x lapwso -p -up -orb
 x lapw2 -p -so -fermi -up
 x lapw2 -p -so -fermi -dn
 x lcore -up
 x lcore -dn
 x opticc -p -so -up x joint -up 
  
  But then when I run  "addjoint-updn_lapw" it is giving me  "The required 
files case.jointup/dn are not present (or empty). Exit" 
  However I am not sure whether I need to do that step. because in the 
userguide it is not there and the comment for optic/joint/ kram is " Note: In 
spin-polarized cases with spin-orbit only one call to optic, joint and/or kram 
(either up or down) is necessary, since the spins are not independent any more 
and  both vector-files are used at the same time." 
  But I thought to run addjoint-updn_lapw because it is in the w2web 
calculation. However if i run x kram -up after x joint -up (skipping 
adjoint-updn_lapw) it creates case.absorbup epsilup reflectivityup ant etc. 
  
  
  Can someone please answer me whether the adjoint-updn_lapw is not required in 
the SO calculation.? Thank you in advance. 
  Prasad J PhD Candidate University of Regina
   
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[Wien] problem with the command addjoint-updn_lapw

[prasad jayasena]

Dear wien2k experts
I am trying to calculate the optical absorption spectrum of my sample. I 
completed the SCF run with hubbard-U and spin orbital coupling in a parallel 
calculation. Then I performed the below through terminal
x lapw1 -p -up -orb
x lapw1 -p -dn -orb
x lapwso -p -up -orb
x lapw2 -p -so -fermi -up
x lapw2 -p -so -fermi -dn
x lcore -up
x lcore -dn
x opticc -p -so -upx joint -up 

But then when I run  "addjoint-updn_lapw" it is giving me  "The required files 
case.jointup/dn are not present (or empty). Exit"
However I am not sure whether I need to do that step. because in the userguide 
it is not there and the comment for optic/joint/ kram is " Note: In 
spin-polarized cases with spin-orbit only one call to optic, joint and/or kram 
(either up or down) is necessary, since the spins are not independent any more 
and both vector-files are used at the same time."
But I thought to run addjoint-updn_lapw because it is in the w2web calculation. 
However if i run x kram -up after x joint -up (skipping adjoint-updn_lapw) it 
creates case.absorbup epsilup reflectivityup ant etc. 


Can someone please answer me whether the adjoint-updn_lapw is not required in 
the SO calculation.? Thank you in advance.
Prasad JPhD CandidateUniversity of Regina
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