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¸÷λ´óÏÀ£¬ÓÐÊìϤsplit_dosµÄ°ï°ïæ°¡£¬ÎÒ¿´ÁËÒ»ÏÂsplit_dosµÄ³ÌÐò£¬¶ÔÓÚDOS1¡¢DOS2¡£¡£¡£Ã²ËÆÊä³öµÄÊÇene S Py Pz £¬ºîÀÏʦµÄ½Ì³ÌÀï˵µÚÒ»ÁÐΪÄÜÁ¿£¬µÚ¶þÈýËÄÁÐÊÇs¡¢p¡¢d̬µÄ·Ö²¨Ì¬Öµ¡£Ð¡µÜºýÍ¿ÁË¡£¡£¡£ÏÂÃæÊDz¿·Ö³ÌÐò£º Atomic projected DOS if [ $nspin -eq 2 ]; then sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, -1*$3, $4, -1*$5, $6, -1*$7}' >> DOS$i else sed -n ''$start','$end' p' $dosfile | awk '{printf "%12.8f %12.8f %12.8f %12.8f \n", $1+(-1)*'$efermi', $2, $3, $4 }' >> DOS$i fi else ÄÄλÓкÃÓõÄsplit_dos£¬Çë¸øÎÒÁ´½Ó»ò´«ÎÒÒ»·Ý£¬¶àл£¡£¡£¡ [ Last edited by wujiandongde on 2011-3-24 at 08:56 ] |
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wujiandongde(½ð±Ò+2): 2011-03-23 17:47:49
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-24 08:22:26
wujiandongde(½ð±Ò+2): 2011-03-23 17:47:49
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-24 08:22:26
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wujiandongde(½ð±Ò+2): 2011-03-23 19:10:34
zhang668(½ð±Ò+2): ¶àлָµ¼ 2011-03-23 20:34:34
wujiandongde(½ð±Ò+2): 2011-03-23 19:10:34
zhang668(½ð±Ò+2): ¶àлָµ¼ 2011-03-23 20:34:34
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zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-24 08:22:43
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-24 08:22:43
6Â¥2011-03-23 18:33:15
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12Â¥2011-04-11 17:55:15
13Â¥2011-04-11 19:07:26
bingmou
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franch(½ð±Ò+2): ллָµã 2011-04-11 20:19:38
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franch(½ð±Ò+2): ллָµã 2011-04-11 20:19:38
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ΪʲôÎÒËѵÚÒ»¸ö¾Í¸ø³öÕâ¸öÄØ£º It makes no sense to keep the charge density constant (ICHARG-11) and relax the ions (ISIF=2, IBRION=1) at one time. Actually, as you set NSW=0, the positions are not updated anyway, and hence you can ignore that warning. In your case I would prepare 2 separate INCAR files, 1) for the ionic relaxations (ICHARG not set) 2) for the post-processing after the structure is relaxed (ICHARG=11, NSW=0, but IBRION and ISIF not set ) from£ºhttp://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.714 |
14Â¥2011-04-11 20:03:41
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