<div dir="ltr"><div><div><div><div><div><div><div><div><div><div><div><div><div><div>Dear Wien2k,<br><br></div>I am getting error while calculating band structure in spin orbit case for a magnetic material.<br></div>Here are the commands.<br><br></div>For scf calculations i gave the following command<br></div><b>runsp_lapw -so -ec 0.000001 -p</b><br></div>It completed successfully.<br><br></div>After that i created case.klist_band and i gave Ef value in case.insp file. Then i try to gave the following commands.<br><b><br></b></div><b>x lapw1 -band -up -p<br></b></div><b>x lapw1 -band -dn -p<br></b></div><b>x lapwso -band -up -p<br></b></div><b>x lapwso -band -dn -p<br></b></div><b>x irrep -so -up -p<br></b></div><b>x irrep -so -dn -p<br></b></div><b>x spaghetti -so -up -p<br></b></div><b>x spaghetti -so -dn -p<br><br></b><div><div><div><div><div><div><div><div><div><div><div>First i want to know that the series of commands are correct or not for a magnetic system with including SO case.<br><br></div><div>when i give <b>x lapwso -band -up -p</b> it is giving error as shown bellow.<br><br><br><br>running LAPWSO in parallel mode<br>[1] 7096<br>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<br>Image              PC                Routine            Line        Source             <br>lapwso             00000000004E8DED  Unknown               Unknown  Unknown<br>lapwso             00000000004E78F5  Unknown               Unknown  Unknown<br>lapwso             000000000048FEB0  Unknown               Unknown  Unknown<br>lapwso             000000000045207A  Unknown               Unknown  Unknown<br>lapwso             0000000000451870  Unknown               Unknown  Unknown<br>lapwso             000000000047101C  Unknown               Unknown  Unknown<br>lapwso             0000000000421245  MAIN__                     81  lapwso.f<br>lapwso             0000000000404B9C  Unknown               Unknown  Unknown<br>libc.so.6          00002B68A4A2976D  Unknown               Unknown  Unknown<br>lapwso             0000000000404A99  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7102<br>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<br>Image              PC                Routine            Line        Source             <br>lapwso             00000000004E8DED  Unknown               Unknown  Unknown<br>lapwso             00000000004E78F5  Unknown               Unknown  Unknown<br>lapwso             000000000048FEB0  Unknown               Unknown  Unknown<br>lapwso             000000000045207A  Unknown               Unknown  Unknown<br>lapwso             0000000000451870  Unknown               Unknown  Unknown<br>lapwso             000000000047101C  Unknown               Unknown  Unknown<br>lapwso             0000000000421245  MAIN__                     81  lapwso.f<br>lapwso             0000000000404B9C  Unknown               Unknown  Unknown<br>libc.so.6          00002AE507DD176D  Unknown               Unknown  Unknown<br>lapwso             0000000000404A99  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7108<br>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<br>Image              PC                Routine            Line        Source             <br>lapwso             00000000004E8DED  Unknown               Unknown  Unknown<br>lapwso             00000000004E78F5  Unknown               Unknown  Unknown<br>lapwso             000000000048FEB0  Unknown               Unknown  Unknown<br>lapwso             000000000045207A  Unknown               Unknown  Unknown<br>lapwso             0000000000451870  Unknown               Unknown  Unknown<br>lapwso             000000000047101C  Unknown               Unknown  Unknown<br>lapwso             0000000000421245  MAIN__                     81  lapwso.f<br>lapwso             0000000000404B9C  Unknown               Unknown  Unknown<br>libc.so.6          00002B4D9752376D  Unknown               Unknown  Unknown<br>lapwso             0000000000404A99  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7114<br>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<br>Image              PC                Routine            Line        Source             <br>lapwso             00000000004E8DED  Unknown               Unknown  Unknown<br>lapwso             00000000004E78F5  Unknown               Unknown  Unknown<br>lapwso             000000000048FEB0  Unknown               Unknown  Unknown<br>lapwso             000000000045207A  Unknown               Unknown  Unknown<br>lapwso             0000000000451870  Unknown               Unknown  Unknown<br>lapwso             000000000047101C  Unknown               Unknown  Unknown<br>lapwso             0000000000421245  MAIN__                     81  lapwso.f<br>lapwso             0000000000404B9C  Unknown               Unknown  Unknown<br>libc.so.6          00002AAD6667976D  Unknown               Unknown  Unknown<br>lapwso             0000000000404A99  Unknown               Unknown  Unknown<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7120<br>OPEN FAILED<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>[1] 7126<br>OPEN FAILED<br>[1]  + Done                   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >>  ...<br>**  LAPWSO crashed!<br>0.0u 0.0s 0:06.14 0.6% 0+0k 0+968io 0pf+0w<br>error: command   /home/workstation2/wien13/lapwsopara -up -band lapwso.def   failed<br><br><br></div><div>First i want to know the series of commands correct or not in SP+SO case with parallel?<br></div><div>How to overcome the error?<br><br></div><div>Thank you very much in advance .....<br clear="all"><div><div><div><br>-- <br><div class="gmail_signature"><i>P.V.SREENIVASA REDDY</i><br><i>Research Scholar<br>Department of Physics </i><br><div><i>Indian Institute of Technology</i></div><div><i>Hyderabad</i></div></div>
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