[Wien] Reg: Error while running band structure SP+SO case in parallel
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri May 15 08:27:57 CEST 2015
you do not run
x lapwso -band -up -p
x lapwso -band -dn -p
but only ONE lapwso line (without -band) since so couples up and dn spins anyway:
x lapwso -up -p
Am 14.05.2015 um 15:36 schrieb Peram sreenivasa reddy:
> 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 0.000001 -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
> *
c
> *
> *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/XXXX/Theo_parameter/GGA/so/GGA/GGA.energyup_1
> Image PC Routine Line Source
> lapwso 00000000004E8DED Unknown Unknown Unknown
> lapwso 00000000004E78F5 Unknown Unknown Unknown
> lapwso 000000000048FEB0 Unknown Unknown Unknown
> lapwso 000000000045207A Unknown Unknown Unknown
> lapwso 0000000000451870 Unknown Unknown Unknown
> lapwso 000000000047101C Unknown Unknown Unknown
> lapwso 0000000000421245 MAIN__ 81 lapwso.f
> lapwso 0000000000404B9C Unknown Unknown Unknown
> libc.so.6 00002B68A4A2976D Unknown Unknown Unknown
> lapwso 0000000000404A99 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/XXXX/Theo_parameter/GGA/so/GGA/GGA.energyup_2
> Image PC Routine Line Source
> lapwso 00000000004E8DED Unknown Unknown Unknown
> lapwso 00000000004E78F5 Unknown Unknown Unknown
> lapwso 000000000048FEB0 Unknown Unknown Unknown
> lapwso 000000000045207A Unknown Unknown Unknown
> lapwso 0000000000451870 Unknown Unknown Unknown
> lapwso 000000000047101C Unknown Unknown Unknown
> lapwso 0000000000421245 MAIN__ 81 lapwso.f
> lapwso 0000000000404B9C Unknown Unknown Unknown
> libc.so.6 00002AE507DD176D Unknown Unknown Unknown
> lapwso 0000000000404A99 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 PC Routine Line Source
> lapwso 00000000004E8DED Unknown Unknown Unknown
> lapwso 00000000004E78F5 Unknown Unknown Unknown
> lapwso 000000000048FEB0 Unknown Unknown Unknown
> lapwso 000000000045207A Unknown Unknown Unknown
> lapwso 0000000000451870 Unknown Unknown Unknown
> lapwso 000000000047101C Unknown Unknown Unknown
> lapwso 0000000000421245 MAIN__ 81 lapwso.f
> lapwso 0000000000404B9C Unknown Unknown Unknown
> libc.so.6 00002B4D9752376D Unknown Unknown Unknown
> lapwso 0000000000404A99 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/XXXX/Theo_parameter/GGA/so/GGA/GGA.energyup_4
> Image PC Routine Line Source
> lapwso 00000000004E8DED Unknown Unknown Unknown
> lapwso 00000000004E78F5 Unknown Unknown Unknown
> lapwso 000000000048FEB0 Unknown Unknown Unknown
> lapwso 000000000045207A Unknown Unknown Unknown
> lapwso 0000000000451870 Unknown Unknown Unknown
> lapwso 000000000047101C Unknown Unknown Unknown
> lapwso 0000000000421245 MAIN__ 81 lapwso.f
> lapwso 0000000000404B9C Unknown Unknown Unknown
> libc.so.6 00002AAD6667976D Unknown Unknown Unknown
> lapwso 0000000000404A99 Unknown Unknown Unknown
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
> [1] 7120
> OPEN FAILED
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
> [1] 7126
> OPEN FAILED
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
> ** LAPWSO crashed!
> 0.0u 0.0s 0:06.14 0.6% 0+0k 0+968io 0pf+0w
> error: command /home/workstation2/wien13/lapwsopara -up -band lapwso.def failed
>
>
> First i want to know the series of commands correct or not in SP+SO case with parallel?
> How to overcome the error?
>
> Thank you very much in advance .....
>
> --
> /P.V.SREENIVASA REDDY/
> /Research Scholar
> Department of Physics /
> /Indian Institute of Technology/
> /Hyderabad/
>
>
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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