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ÔÚÓÃVASP½øÐÐKµãÊÕÁ²²âÊÔʱ£¬ÎÒ»ù±¾ÉϾÍÊÇÕÕ³ºîÖù·æVASPÖ¸ÄÏÉϵÄÄǸö½Å±¾£¬²»¹ýÌí¼ÓÁ˸ö±äÁ¿£¬ºóÃæ¾Í³öÏÖÁËÓï·¨´íÎó£¬Ï¹¸ãÁËÒ»¸ö¶àСʱ¶¼Ã»ÅªºÃ£¬ÇëÖ¸½Ì¡£ ------run_k½Å±¾ÈçÏÂ---------------------------------------------- #!/bin/sh rm WAVECAR for i in 3 5 7 9 11 j=`expr "$i" "+" 2` do cat > KPOINTS < Automatic generation 0 Monhkorst-Pack $i $j $i 0.0 0.0 0.0 ! echo "k mesh = $i*$j*$i" ; mpirun -np 8 vasp E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5}'` KP=`grep "irreducible" OUTCAR | tail -1 | awk '{printf "%5i \n", $2}'` echo $i $KP $E >> result done ---------------------------------------------------------------------------------------- --------log--------------------- ./run_k: line 4: syntax error near unexpected token `j=`expr "$i" "+" 2`' ----------------------------------------------------------------------------------------- лл¡£ [ Last edited by mazuju028 on 2011-4-16 at 16:59 ] |
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