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wujiandongde

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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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bingmou

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wujiandongde(½ð±Ò+2): 2011-03-23 17:48:28
Ã²ËÆÊä³öµÄÊÇene S   Py   Pz

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2Â¥2011-03-23 16:46:03
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ice_rain

Ìú¸Ëľ³æ (ÕýʽдÊÖ)


¡ï
wujiandongde(½ð±Ò+2): 2011-03-23 17:47:49
zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-24 08:22:26
split_dos Ö»ÄÜÊä³öspd£¬²»Äܸø³ö·Ö²¨£¬ËùÒÔÄãÓõÄʱºòСÐÄ£¬
3Â¥2011-03-23 17:00:20
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wujiandongde

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by bingmou at 2011-03-23 16:46:03:
Ã²ËÆÊä³öµÄÊÇene S   Py   Pz

ÄãΪʲôÕâôÈÏÎªÄØ£¿

split_dos³ÌÐòÀïÓÐÕâôһ¶Î
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
ÁíÍ⣬·Ö³öÀ´µÄdos¼ÓÆðÀ´Ð¡ÓÚ×ܵÄDOS
4Â¥2011-03-23 17:49:44
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bingmou

½ð³æ (ÖøÃûдÊÖ)


¡ï ¡ï
wujiandongde(½ð±Ò+2): 2011-03-23 19:10:34
zhang668(½ð±Ò+2): ¶àлָµ¼ 2011-03-23 20:34:34
ÒýÓûØÌû:
Originally posted by wujiandongde at 2011-03-23 17:49:44:
split_dos³ÌÐòÀïÓÐÕâôһ¶Î
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} ...

ÄãÓ¦¸Ã×Ðϸ¿´¿´Ô´´úÂëºÍ¶ÔÓ¦µÄÎļþ¸ñʽ¡£Ô­±¾µÄsplit_dos£¨ÎÒ²»ÖªµÀÄãµÄ´ÓÄÄÀïÀ´µÄ£¬Ô­°æµÄÊÇ´ÓvtstscriptÀ´µÄ£©ÊÇûÓа취´¦ÀíPx Py PzµÄ£¬Ö»ÓÐ s p d f. $2,$3¾ÍÊÇs, $4,$5¾ÍÊÇp£¬ $6,$7¾ÍÊÇd

Äã¿ÉÒÔÔÚ°æÃæËÑË÷split_dos£¬ÎÒÒÔǰÐ޸ĹýÒ»¸ö°æ±¾¿ÉÒÔ´¦Àí·Ö²¨µÄ

[ Last edited by bingmou on 2011-3-23 at 20:14 ]
5Â¥2011-03-23 18:27:13
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bingmou

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6Â¥2011-03-23 18:33:15
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wujiandongde

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by bingmou at 2011-03-23 18:33:15:
http://muchong.com/bbs/viewthread.php?tid=2440708&pid=2322307&page=1#pid2322307

¶àл¸ßÊÖÖ¸µã°¡£¡£¡£¡
7Â¥2011-03-23 19:12:20
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wujiandongde

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by bingmou at 2011-03-23 18:33:15:
http://muchong.com/bbs/viewthread.php?tid=2440708&pid=2322307&page=1#pid2322307

ÄúºÃ£¡ÄǶÔÓÚLORBIT = 11µÄDOSÀ´Ëµ£¬ÊDz»ÊÇ·Ö¸î³öÀ´»áÓÐ19ÁУ¿
8Â¥2011-03-23 21:06:44
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bingmou

½ð³æ (ÖøÃûдÊÖ)


wujiandongde(½ð±Ò+4): 2011-03-23 21:48:39
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9Â¥2011-03-23 21:46:12
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wujiandongde

ľ³æ (СÓÐÃûÆø)


zzy870720z: Èç¹ûÎÊÌâ½â¾ö£¬Çë°ïæ°Ñ±êÌâÇóÖúÐÞ¸ÄΪÇóÖú³É¹¦£¬Ð»Ð»ºÏ×÷ 2011-03-24 08:23:07
ÒýÓûØÌû:
Originally posted by bingmou at 2011-03-23 21:46:12:
ÊÇ¡­¡­¡­¡­¡­¡­

×ÜËãÃ÷°×ÁË£¬¶àлָµã£¬¸Õ²Å×Ðϸ¿´¿´Ò»ÏÂÄã¸Ä¹ýµÄsplit_dos£¬ÎÒÓõÄlorbit=11ËùÒÔ¡£¡£¡£
10Â¥2011-03-23 21:48:05
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wujiandongde

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by bingmou at 2011-03-23 18:33:15:
http://muchong.com/bbs/viewthread.php?tid=2440708&pid=2322307&page=1#pid2322307

ÄúºÃ£¡×î½ü¼ÆËãDOSÓÖÓöµ½ÁËÎÊÌ⣬ÏëÇëÄú°ïæÁË£¬¼ÆËãDOSʱ³öÏÖÁ˾¯¸æWARNING: stress and forces are not correct
ÎÒµÄINCARÈçÏ£º
SYSTEM =
PREC = Normal
ISTART=1
ICHARG=11
ENMAX = 500  ! maximum of ENMAX for B and N
ALGO = Fast  ! electronic relaxation
ISMEAR = -5 ; SIGMA = 0.2  ! Gaussian smearing, -5 for tetrahedron method
IBRION=-1
ISPIN = 2 !magnetic system
LDAU = .TURE.
LDATYPE = 2
LDAUL =-1  2   -1  -1 -1
LDAUU = 0  3    0   0  0
LDAUJ = 0  1    0   0  0
LDAUPRINT = 0

LREAL = Auto ! real space projection for a large system
              ! remove this for an accurate calculation
LORBIT=11
EMIN=-15
EMAX=15
NEDOS=3000
²»ÖªµÀÄÄÀïÉèÖõÄÓÐÎÊÌ⣬¶àл£¡
11Â¥2011-04-11 12:18:20
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bingmou

½ð³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
Originally posted by wujiandongde at 2011-04-11 12:18:20:
ÄúºÃ£¡×î½ü¼ÆËãDOSÓÖÓöµ½ÁËÎÊÌ⣬ÏëÇëÄú°ïæÁË£¬¼ÆËãDOSʱ³öÏÖÁ˾¯¸æWARNING: stress and forces are not correct
ÎÒµÄINCARÈçÏ£º
SYSTEM =
PREC = Normal
ISTART=1
ICHARG=11
ENMAX = 500  ! maxi ...

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12Â¥2011-04-11 17:55:15
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wujiandongde

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by bingmou at 2011-04-11 17:55:15:
³öÁËÎÊÌâÇëÏÈgoogle¡£

¾ÍÊÇÒòΪûÓÐgoogleµ½²ÅÕÒ¸ßÊÖ°¡¡£¡£¡£
13Â¥2011-04-11 19:07:26
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bingmou

½ð³æ (ÖøÃûдÊÖ)


¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
franch(½ð±Ò+2): ллָµã 2011-04-11 20:19:38
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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wujiandongde

ľ³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by bingmou at 2011-04-11 20:03:41:
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  ...

¶àлÁË£¬¿´À´ÊÇÎÒûÓÐ×Ðϸ¿´Õâ¸öÌû×Ó°¡£¬ÊÇ¿ÉÒÔºöÂÔÕâ¸ö¾¯¸æµÄô£¿¶àлָµãÁË£¡£¡£¡
15Â¥2011-04-11 21:19:38
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