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ÔÚ¼ÆË㵯ÐÔÄ£Á¿Ê±±àÒëÁËdefevctor.xºóÔËÐнű¾³ö´í run.sh: 5: run.sh: defvector.x: not found ±¾È˸սӴ¥£¬ÏëÎÊÎÊÕâ¸öÊÇʲôÔÒò£¬ÎÒµÄdefvctor.xÊÇÔÚÒ»ÆðµÄ£¬µ¥¶Àµ÷ÓÃÊÇ¿ÉÒԵģ¬ÎÒÓõĽű¾ÊÇ #!/bin/sh rm WAVECAR for i in -0.018 -0.015 -0.012 -0.009 -0.006 -0.003 0 0.003 0.006 0.009 0.012 0.015 0.018 do echo $i | de.x cp fort.3 POSCAR echo "delta = $i "; vasp cp CONTCAR pos.$i cp CONTCAR POSCAR cp INCAR.static INCAR echo "delta = $i "; vasp E=`grep "TOTEN" out.$i | tail -1 | awk '{printf "%12.6f \n", $5 }'` echo $i $E >> SUMMARY done |
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