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ÎÒ¸ÕÈëÊÖvasp£¬ÔÚËãÀý×ÓµÄʱºò£¬²»¹ÜÊÇËãsiµÄÄÜ´ø½á¹¹£¬»¹ÊÇÒÔfeΪÀý¼ìÑéØÍÊÆºÃ»µ¡¢É¸Ñ¡ÇжÏÄܵȵȣ¬ËùÓеÄÌåϵ¶¼»á³öÏÖkinetic energy error for atom= Ò»¸öÊý£¬ÈçÒÔfeΪÀýɸѡÇжÏÄÜʱ³öÏÖ:

kinetic energy error for atom=
0.0017 (will be added to EATOM!!)
ÕâÑùµÄ´íÎóÊÇʲôԭÒò£¿
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./optencut.sh: line 13: awk{printf"%12.6f\n",$5}: command not found£¬
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[root@o7 fe=encut]# vi comment
100
150
200
250
300
350
400
450
500
550
600
~
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[root@o7 fe=encut]# grep "TOTEN" OUTCAR

free energy TOTEN=92.09992559 eV

free energy TOTEN=-14.40399670 eV

free energyTOTEN=-18.35509126 eV

free energyTOTEN=-18.48805782 eV

free energyTOTEN=-18.48948934 eV

free energyTOTEN=-15.81078970 eV

free energyTOTEN=-15.48515812 eV

free energyTOTEN=-15.45536653 eV

free energyTOTEN=-15.45391412 eV

free energyTOTEN=-15.45392288 eV

free energyTOTEN=-15.453923 eV

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E=$(grep "TOTEN" OUTCAR|tail -1|awk'{printf"%12.6f\n",$5}')
3Â¥2010-05-20 16:19:48
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