[Wien] Reg: Error while running band structure SP+SO case in parallel
Dear Wien2k,
I am getting error while calculating band structure in spin orbit case for
a magnetic material.
Here are the commands.
For scf calculations i gave the following command
*runsp_lapw -so -ec 0.01 -p*
It completed successfully.
After that i created case.klist_band and i gave Ef value in case.insp file.
Then i try to gave the following commands.
*x lapw1 -band -up -p*
*x lapw1 -band -dn -p*
*x lapwso -band -up -p*
*x lapwso -band -dn -p*
*x irrep -so -up -p*
*x irrep -so -dn -p*
*x spaghetti -so -up -p*
*x spaghetti -so -dn -p*
First i want to know that the series of commands are correct or not for a
magnetic system with including SO case.
when i give *x lapwso -band -up -p* it is giving error as shown bellow.
running LAPWSO in parallel mode
[1] 7096
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based//Theo_parameter/GGA/so/GGA/GGA.energyup_1
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2B68A4A2976D Unknown Unknown Unknown
lapwso 00404A99 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) ...
[1] 7102
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based//Theo_parameter/GGA/so/GGA/GGA.energyup_2
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2AE507DD176D Unknown Unknown Unknown
lapwso 00404A99 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) ...
[1] 7108
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based/MnAlGe/Theo_parameter/GGA/so/GGA/GGA.energyup_3
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2B4D9752376D Unknown Unknown Unknown
lapwso 00404A99 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) ...
[1] 7114
forrtl: severe (24): end-of-file during read, unit 55, file
/home/workstation2/sreenivas/Mn_based//Theo_parameter/GGA/so/GGA/GGA.energyup_4
Image PCRoutineLine
Source
lapwso 004E8DED Unknown Unknown Unknown
lapwso 004E78F5 Unknown Unknown Unknown
lapwso 0048FEB0 Unknown Unknown Unknown
lapwso 0045207A Unknown Unknown Unknown
lapwso 00451870 Unknown Unknown Unknown
lapwso 0047101C Unknown Unknown Unknown
lapwso 00421245 MAIN__ 81 lapwso.f
lapwso 00404B9C Unknown Unknown Unknown
libc.so.6 2AAD6667976D Unknown Unknown Unknown
lapwso 00404A99 Unknown
[Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal GGA+U spin polarized calculation using runsp_lapw
-orb -p.
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line XMCD 1 L23
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it crashes with
error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7% 0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def
failed
After looking into other such error in wen2k forum I do not find its
solution which led me to report it in the forum and asking for solution if
known. My system has only 8 atoms which is not big. So why should it crash
Even I tried in GGA+U+SO calculation I got same problem which led me to do
normal GGA+U calculation for trial. But it gives me same optic crash.
I would like to request you to help me to solve this problem in running
optic program. Is wien2k optic program is unstable for XMCD calculation ?!
Thanking you in advance,
Santu Baidya
University of Duisburg
Germany
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Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Did you try without the parallel version of WIEN2k?
If the calculation is fast it will be an easy way to figure out if the problem
is related to optic program or its parallel version. Indeed, the last step of
the parallel version of optic program is to gather all the data and I remember
that I had a similar problem long time ago (but only with the parallel version
... look at opticpara and the way the symmat file is generated using cat
command).
Cheers
Xavier
Santu Baidya santubaidya2...@gmail.com a écrit :
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal GGA+U spin polarized calculation using runsp_lapw
-orb -p.
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line XMCD 1 L23
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it crashes with
error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7% 0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def
failed
After looking into other such error in wen2k forum I do not find its
solution which led me to report it in the forum and asking for solution if
known. My system has only 8 atoms which is not big. So why should it crash
Even I tried in GGA+U+SO calculation I got same problem which led me to do
normal GGA+U calculation for trial. But it gives me same optic crash.
I would like to request you to help me to solve this problem in running
optic program. Is wien2k optic program is unstable for XMCD calculation ?!
Thanking you in advance,
Santu Baidya
University of Duisburg
Germany
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
