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* *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/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 ScholarDepartment of Physics * *Indian Institute of Technology* *Hyderabad*
_______________________________________________ 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