[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

2014-09-25 Thread NARSIMHA RAO 
Dear Prof. Peter Blaha

Thank you very much for your quick and kind response...
I did the optical properties calculations with inclusion of spin orbit
interactions for HgI2 compound.as you suggested i did x kgen -p,x lapw1
-p, x lapwso -p, x lapw2 -fermi -so -p.up to this step calculation went
on well.while doing
x optic -so -p.then i am getting he fallowing error(for my previous
compound also i got the same problem)error is

running OPTIC in parallel mode
[1] 25081
[2] 25095
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
opticc 004DE189  Unknown   Unknown  Unknown
opticc 004DCB00  Unknown   Unknown  Unknown
opticc 00490312  Unknown   Unknown  Unknown
opticc 0044E818  Unknown   Unknown  Unknown
opticc 0045295B  Unknown   Unknown  Unknown
libpthread.so.02AFDBCB0  Unknown   Unknown  Unknown
opticc 0040886D  lomain_74
lomain_op_tmp.f
opticc 00431654  mom_mat_  503
sph-UP_tmp.f
opticc 0041C0F6  MAIN__453  opmain.f
opticc 00403406  Unknown   Unknown  Unknown
libc.so.6  2B40E76D  Unknown   Unknown  Unknown
opticc 004032F9  Unknown   Unknown  Unknown
[3] 25109
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
opticc 004DE189  Unknown   Unknown  Unknown
opticc 004DCB00  Unknown   Unknown  Unknown
opticc 00490312  Unknown   Unknown  Unknown
opticc 0044E818  Unknown   Unknown  Unknown
opticc 0045295B  Unknown   Unknown  Unknown
libpthread.so.02AFDBCB0  Unknown   Unknown  Unknown
opticc 00408889  lomain_74
lomain_op_tmp.f
opticc 00431654  mom_mat_  503
sph-UP_tmp.f
opticc 0041C0F6  MAIN__453  opmain.f
opticc 00403406  Unknown   Unknown  Unknown
libc.so.6  2B40E76D  Unknown   Unknown  Unknown
opticc 004032F9  Unknown   Unknown  Unknown
[2]  - Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
opticc 004DE189  Unknown   Unknown  Unknown
opticc 004DCB00  Unknown   Unknown  Unknown
opticc 00490312  Unknown   Unknown  Unknown
opticc 0044E818  Unknown   Unknown  Unknown
opticc 0045295B  Unknown   Unknown  Unknown
libpthread.so.02AFDBCB0  Unknown   Unknown  Unknown
opticc 0040886D  lomain_74
lomain_op_tmp.f
opticc 00431654  mom_mat_  503
sph-UP_tmp.f
opticc 0041C0F6  MAIN__453  opmain.f
opticc 00403406  Unknown   Unknown  Unknown
libc.so.6  2B40E76D  Unknown   Unknown  Unknown
opticc 004032F9  Unknown   Unknown  Unknown
[3]Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
**  OPTIC crashed!
4.7u 0.0s 0:03.22 151.2% 0+0k 3152+6968io 8pf+0w
error: command   /home/enrao/softwares/Wien2k/opticcpara -c -so optic.def
failed... how can i resolve it.?
Thanking you in advance...
-- 


*With Warm Regards*

*Elaprolu.Narsimha Rao,*
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[Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

2014-09-25 Thread NARSIMHA RAO 
Dear

*Gavin Abo *











*As you suspected, yes I have RLO for two atoms in my case.inso
filehere is my file..WFFIL4  0  0 llmax,ipr,kpot-10
1.5Emin, Emax0 0 1   h,k,l
(direction of magnetization) 2   number of atoms with
RLO1 -4.23 0.001 STOP atom-number, E-param for RLO2 0.30 0.000
CONT atom-number, E-param for RLO0 0  number of atoms
without SO, atomnumbers*

*and one more thing about the fallowing statement (from the given link in
the previous response )...*
*"In spin-orbit calculations with relativistic local orbitals (RLO's) the
EFG (and also the dipolar Hyperfinefields) are wrong. * Use RLO's only for
energies. Also optics does not work with RLO's."

query:
How one can use separately RLO's for energies but not for optics
calculation.?
Plz suggest me weather I have to repeat the calculations from scratch
separately for energies with RLO's and for optics with out RLO's ...?

Thanking you in advance..

-- 


*With Warm Regards*

*Elaprolu.Narsimha Rao,*
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Re: [Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

2014-09-25 Thread Gavin Abo 
I'm not sure, but I'm thinking that error might be caused by trying to 
do a spin-orbit optic calculation with RLOs. Do you have any RLOs in 
case.inso, because the optic package does not work with relativistic 
local orbitals (RLOs) [ http://www.wien2k.at/reg_user/limitations/ ].


On 9/25/2014 5:59 AM, NARSIMHA RAO wrote:

Dear Prof. Peter Blaha

Thank you very much for your quick and kind response...
I did the optical properties calculations with inclusion of spin orbit 
interactions for HgI2 compound.as you suggested i did x kgen -p,x 
lapw1 -p, x lapwso -p, x lapw2 -fermi -so -p.up to this step 
calculation went on well.while doing
x optic -so -p.then i am getting he fallowing error(for my 
previous compound also i got the same problem)error is


running OPTIC in parallel mode
[1] 25081
[2] 25095
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutine LineSource
opticc 004DE189 Unknown   Unknown  Unknown
opticc 004DCB00 Unknown   Unknown  Unknown
opticc 00490312 Unknown   Unknown  Unknown
opticc 0044E818 Unknown   Unknown  Unknown
opticc 0045295B Unknown   Unknown  Unknown
libpthread.so.02AFDBCB0 Unknown   Unknown  Unknown
opticc 0040886D lomain_74  
lomain_op_tmp.f
opticc 00431654 mom_mat_  503  
sph-UP_tmp.f
opticc 0041C0F6 MAIN__453  
opmain.f

opticc 00403406 Unknown   Unknown  Unknown
libc.so.6  2B40E76D Unknown   Unknown  Unknown
opticc 004032F9 Unknown   Unknown  Unknown
[3] 25109
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutine LineSource
opticc 004DE189 Unknown   Unknown  Unknown
opticc 004DCB00 Unknown   Unknown  Unknown
opticc 00490312 Unknown   Unknown  Unknown
opticc 0044E818 Unknown   Unknown  Unknown
opticc 0045295B Unknown   Unknown  Unknown
libpthread.so.02AFDBCB0 Unknown   Unknown  Unknown
opticc 00408889 lomain_74  
lomain_op_tmp.f
opticc 00431654 mom_mat_  503  
sph-UP_tmp.f
opticc 0041C0F6 MAIN__453  
opmain.f

opticc 00403406 Unknown   Unknown  Unknown
libc.so.6  2B40E76D Unknown   Unknown  Unknown
opticc 004032F9 Unknown   Unknown  Unknown
[2]  - Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutine LineSource
opticc 004DE189 Unknown   Unknown  Unknown
opticc 004DCB00 Unknown   Unknown  Unknown
opticc 00490312 Unknown   Unknown  Unknown
opticc 0044E818 Unknown   Unknown  Unknown
opticc 0045295B Unknown   Unknown  Unknown
libpthread.so.02AFDBCB0 Unknown   Unknown  Unknown
opticc 0040886D lomain_74  
lomain_op_tmp.f
opticc 00431654 mom_mat_  503  
sph-UP_tmp.f
opticc 0041C0F6 MAIN__453  
opmain.f

opticc 00403406 Unknown   Unknown  Unknown
libc.so.6  2B40E76D Unknown   Unknown  Unknown
opticc 004032F9 Unknown   Unknown  Unknown
[3]Done   ( cd $PWD; $t $exe ${def}_${loop}.def; 
rm -f .lock_$lockfile[$p] ) >>  ...

**  OPTIC crashed!
4.7u 0.0s 0:03.22 151.2% 0+0k 3152+6968io 8pf+0w
error: command   /home/enrao/softwares/Wien2k/opticcpara -c -so 
optic.def   failed... how can i resolve it.?

Thanking you in advance...
--
/With Warm Regards

/
/*Elaprolu.Narsimha Rao,*
/


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