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

[Gavin Abo]

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


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

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

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


Dear WIEN2k users,

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


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


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

*1) Output error*

forrtl: severe (39): error during read, unit 9, file 
/home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1

Image PC Routine Line Source
lapwdmc 0042D1F3 Unknown Unknown Unknown
lapwdmc 0044A634 Unknown Unknown Unknown
lapwdmc 0040F170 l2main_ 141 l2main_tmp.f
lapwdmc 004146CC MAIN__ 267 lapwdm.f
lapwdmc 00402F1E Unknown Unknown Unknown
libc.so.6 2B216F519F45 Unknown Unknown Unknown
lapwdmc 00402E29 Unknown Unknown Unknown

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

(...)

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

(...)

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

(...)

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

(...)

*2) .dayfile*

start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)
cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)
(...)
> lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel mode
localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w
localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w
localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w
localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w
localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w
Summary of lapw2para:
localhost user=48.9 wallclock=52.08
52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w
> lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode
** LAPWDM crashed!
0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w
error: command /home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara 
-up -c uplapwdm.def failed


> stop error

*3) uplapwdm_x.error files, x=1,2,3,4,5*

Error in LAPW2DM

*4) uplapwdm.error file*

**  Error in Parallel LAPWDM

*5) ls -alsrt *vector**

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


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


Thank you for your help.

Best regards,
Rui Costa.

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Re: [Wien] Installation problem

[Gavin Abo]

Below in your post, you have:

-L../SRC_lib  -lopenblas -llapack

Looking at the following post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15090.html

It looks like you need:

-L../SRC_lib -llapack_lapw -L/opt/OpenBLAS/lib -lopenblas

On 10/3/2017 3:03 AM, Rajneesh Chaurasiya wrote:

Dear Sir,

I choose the compiler (gfortran compiler+openblas) and then compiler 
and linker options (R_LIB) i used -lopenblas -llapack -lpthread. but 
still found the similar error as previous one.

i don't have system admin but also i don't have root password of cluster.

4.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o vx_screened.o wc05.o 
workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o 
-ffree-form -O2 -ffree-line-length-none -L../SRC_lib  -lopenblas 
-llapack -lpthread

/usr/bin/ld: cannot find -llapack
collect2: ld returned 1 exit status
make[1]: *** [lapw0] Error 1
make[1]: Leaving directory 
`/home/IITJHOME/faculty/phy/ambeshst/software/Wien2k/SRC_lapw0'

make: *** [seq] Error 2
make: Warning: File `Makefile' has modification time 1e+05 s in the future
make: *** No rule to make target `complex'.  Stop.
Copying programs
WARNING: no executable found in SRC_lapw0. Check compile.msg in this 
directory


done.

Compile time errors (if any) were:
make[1]: *** [lapw0] Error 1
make: *** [seq] Error 2
grep: No match.
grep: No match.

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Re: [Wien] Optical properties with SO coupling

[Gavin Abo]

Dear Jaro,

I thought the spin-polarized SO optic normalization was broken in older 
versions of WIEN2k and was fixed in 17.1:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html

Is it still broken?

Kind Regards,

Gavin

On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:

Hallo,

to calculate optical properties of Ni, after calculating electronic 
structure being spin-polarized and being with spin-orbit, do:


1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
    1     : LOWER,UPPER and (optional) UPPER-VAL 
BANDINDEX

   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 
6,7 -

ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer 
k-mesh than electronic structure, or the same mesh. In case electronic 
structure is calculated with k-mesh 30x30x30, it is good enough for 
Imxy and MOKE.


2a) when keeping the same k-mesh for optical calculations as for 
electronic structure, do:


  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, i.e. 
complex variant of command optic; opticc should be used when the 
structure lacks point symmetry, which Ni does not)

  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint 
when electronic structure is spin-polarized case with so. In this 
case, all optical constant outgoing function joint have half values 
for w2k ver 17.1 compared to previous w2k versions. So either use w2k 
version 16.1 or smaller, or with w2k version 17.1, simply multiply all 
optical constants by factor 2.


Hoping it helps
Best regards

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

[Rui Mario da Silva Costa]

Dear WIEN2k users, 


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


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


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

1) OUTPUT ERROR 


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

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


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


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


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


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

2) .DAYFILE 


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

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

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

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

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

stop error 


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

Error in LAPW2DM 

4) UPLAPWDM.ERROR FILE 

**  Error in Parallel LAPWDM 

5) LS -ALSRT *VECTOR* 


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


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

Thank you for your help. 


Best regards,
Rui Costa.___
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Re: [Wien] mixer error with gfortran

[Laurence Marks]

Normally this means that one of the other programs (lapwso, lapw2 etc)
crashed. Please check the *.error files & *.dayfile

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Oct 4, 2017 06:36, "Md. Fhokrul Islam"  wrote:

> Hi Wien2k users,
>
>
> I am trying to do TiC calculation as mentioned in the userguide with
> Wien2k compiled with gfortran.
>
> It works fine without spin-orbit (SO) coupling but if I add SO it crashes
> in the 1st cycle with 'mixer error'.
>
>
> error: command   /bionano2/Wien2k14.2/mixer mixer.def   failed
>
>
> There is no other error message or error file. However, if I do the same
> TiC calculation in another
>
> machine with an intel compiled Wien2k, this problem does not arise. So I
> am not sure why there
>
> is a mixer error with gfortran for TiC when I do spin-orbit calculation.
>
>
> I tried another test calculation with GaAs but this one works fine with
> gfortran.
>
>
> Any suggestion will be appreciated.
>
>
>
> Thanks,
>
> Fhokrul
>
>
>
>
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[Wien] structure modification

[Alex]

Dear Wien2k user,

I am sorry if you found my question below not appropriate for here!

The technical term "modification" exists in German language and literature,
but I was wondering if it also exists in the English literature to be used
in something like "structure modification"? I found only polymorphism and
polymorphs.

Thanks.

Regards,
Alex
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Re: [Wien] Optical properties with SO coupling

[Jaroslav Hamrle]

Dear Lokanath,

I dont know why you have just two outgoing columns in the 
case.outputjointup.
I always calculate full permittivity tensor from both case.inop and the 
case.injoint. And it always works fine for me.


In the case of the case.inop, calculation of full optical tensor means 
calculation of 10 columns (9 optical constant + one energy), with 
case.injoint being as


=== start of an example case.inop 
99 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
9 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
2
3 Re zz
4
5
6
7
8
9
OFF   ON/OFF   writes MME to unit 4

Choices:
1..Re 
2..Re 
3..Re 
4..Re 
5..Re 
6..Re 
7..Im 
8..Im 
9..Im 
= end of an example case.inop ===

Maybe problem is, that you calculated three optical constants in the 
case.inop, but asked for nine optical constants in the case.injoint.


With my regards

Jaroslav


On 04/10/17 03:18, lokanath patra wrote:

Dear Karel and Hamrle,

Thank you for your reply.

I have followed the steps already you have mentioned. I used switch 6 
and obtained the plasma frequency. Then used it in case.inkram as my 
system is a metal.  Then again I used switch 4 in case.injoint file 
and did the calculations before proceeding for x kram -up. My question 
is as follows:


(1)When I proceed with x joint -up (with switch 4 in case.injoint) , 
the case.outputjointup file coming as follows


#  Energy  [eV]     Im_eps_xx          Im_eps_zz

      0.0     0.E+00     0.E+00
      0.01361     0.E+00     0.E+00
      0.02721     0.E+00     0.E+00
      0.04082     0.33667974E+02     0.97123076E+01
      0.05442     0.45512899E+02     0.14941513E+02
      0.06803     0.56560294E+02     0.25979180E+02
      0.08163     0.72797967E+02     0.51973076E+02
      0.09524     0.14197996E+03     0.13384727E+03
      0.10885     0.16008265E+03     0.16068757E+03
      0.12245     0.17348056E+03     0.18197670E+03
      0.13606     0.17206392E+03     0.18134116E+03
      0.14966     0.16432457E+03     0.17616364E+03
      0.16327     0.15422491E+03     0.16631451E+03
.

Why there is no column for xy component when my case.symmatup has all 
the three components? How to calculate epsilon or absorptivity in xy 
direction also?


Best Regards,
Lokanath

On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle 
> wrote:


Hallo,

to calculate optical properties of Ni, after calculating
electronic structure being spin-polarized and being with
spin-orbit, do:

1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
    1     : LOWER,UPPER and (optional)
UPPER-VAL BANDINDEX
   0.    0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd / cm-1
 4    : SWITCH
 9    : NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL -
switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer
k-mesh than electronic structure, or the same mesh. In case
electronic structure is calculated with k-mesh 30x30x30, it is
good enough for Imxy and MOKE.

2a) when keeping the same k-mesh for optical calculations as for
electronic structure, do:

  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc, 
i.e. complex variant of command optic; opticc should be used when
the structure lacks point symmetry, which Ni does not)
  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function
joint when electronic structure is spin-polarized case with so. In
this case, all optical constant outgoing function joint have half
values for w2k ver 17.1 compared to previous w2k versions. So
either use 

Re: [Wien] Optical properties with SO coupling

[Fecher, Gerhard]

I can not reproduce your problem, I always receive ALL columns that I ask for 
in case.inop
(indeed the number of columns in case.injoint should match)

did you change your case.inop between the steps you performed and forgot to 
change the number of choices  ?

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 lokanath 
patra [lokanath.patra...@gmail.com]
Gesendet: Mittwoch, 4. Oktober 2017 03:18
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Optical properties with SO coupling

Dear Karel and Hamrle,

Thank you for your reply.

I have followed the steps already you have mentioned. I used switch 6 and 
obtained the plasma frequency. Then used it in case.inkram as my system is a 
metal.  Then again I used switch 4 in case.injoint file and did the 
calculations before proceeding for x kram -up. My question is as follows:

(1)When I proceed with x joint -up (with switch 4 in case.injoint) , the 
case.outputjointup file coming as follows

#  Energy  [eV] Im_eps_xx  Im_eps_zz

  0.0 0.E+00 0.E+00
  0.01361 0.E+00 0.E+00
  0.02721 0.E+00 0.E+00
  0.04082 0.33667974E+02 0.97123076E+01
  0.05442 0.45512899E+02 0.14941513E+02
  0.06803 0.56560294E+02 0.25979180E+02
  0.08163 0.72797967E+02 0.51973076E+02
  0.09524 0.14197996E+03 0.13384727E+03
  0.10885 0.16008265E+03 0.16068757E+03
  0.12245 0.17348056E+03 0.18197670E+03
  0.13606 0.17206392E+03 0.18134116E+03
  0.14966 0.16432457E+03 0.17616364E+03
  0.16327 0.15422491E+03 0.16631451E+03
.

Why there is no column for xy component when my case.symmatup has all the three 
components? How to calculate epsilon or absorptivity in xy direction also?

Best Regards,
Lokanath

On Wed, Oct 4, 2017 at 4:00 AM, Jaroslav Hamrle 
> wrote:
Hallo,

to calculate optical properties of Ni, after calculating electronic structure 
being spin-polarized and being with spin-orbit, do:

1) create both case.inop (your file looks correct) and case.injoint

Example of case.injoint is:
 example of case.injoint ===
1     : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
   0.0.00100   1. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV: output units  eV / ryd  / cm-1
 4: SWITCH
 9: NUMBER OF COLUMNS
   0.1  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
= end example case.injoint 

Now, you have to decide if you want to calculate optics at finer k-mesh than 
electronic structure, or the same mesh. In case electronic structure is 
calculated with k-mesh 30x30x30, it is good enough for Imxy and MOKE.

2a) when keeping the same k-mesh for optical calculations as for electronic 
structure, do:

  x lapw2 -p -fermi -up -so
  x optic -p -up -so   (your command in your email is opticc,  i.e. complex 
variant of command optic; opticc should be used when the structure lacks point 
symmetry, which Ni does not)
  x joint -up
  x kram -up

2b) when you want mesh for optical calculations to be finer, do:
  x kgen -so (to generate finer mesh)
  in third line in case.in2, change value of TETRA to be 101
  x lapw1 -p -up
  x lapw1 -p -dn
  x lapwso -up -p
  x lapw2 -p -fermi -up -so
  x optic -so -up -p
  x joint -up -p
  x kram -up


3) When using w2k version 17.1, there is a bug in the function joint when 
electronic structure is spin-polarized case with so. In this case, all optical 
constant outgoing function joint have half values for w2k ver 17.1 compared to 
previous w2k versions. So either use w2k version 16.1 or smaller, or with w2k 
version 17.1, simply multiply all optical constants by factor 2.

Hoping it helps
Best regards

Jaro



On 03/10/17 21:04, lokanath patra wrote:
Dear Wien2K experts,

I am trying to calculate the optical properties of Ni with SO coupling. I have 
prepared my case.inop file which looks