²é¿´: 2550  |  »Ø¸´: 14

wujiandongde

ľ³æ (СÓÐÃûÆø)


[½»Á÷] ¡¾ÇóÖú³É¹¦¡¿split_dos·Ö¸îDOSCARµÄÎÊÌâ

¸÷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 ]
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)


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

ÄãΪʲôÕâôÈÏÎªÄØ£¿
2Â¥2011-03-23 16:46:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)


6Â¥2011-03-23 18:33:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bingmou

½ð³æ (ÖøÃûдÊÖ)


wujiandongde(½ð±Ò+4): 2011-03-23 21:48:39
ÊÇ¡­¡­¡­¡­¡­¡­
9Â¥2011-03-23 21:46:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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 ...

³öÁËÎÊÌâÇëÏÈgoogle¡£
12Â¥2011-04-11 17:55:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ wujiandongde µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[»ù½ðÉêÇë] Ϊʲô×ÊÖúÊý¸÷´ó¸ßУ¶¼´´Ð¸ߣ¬×Ô¼ºÉêÇëÔõô¾ÍÕâôÄÑ +10 Kittylucky 2026-08-27 11/550 2026-08-28 10:45 by Kittylucky
[»ù½ðÉêÇë] ͶƱ:  ÓжàÉÙÈËÊǽñÌì²éϵͳ֪µÀ½á¹ûµÄ£¿ +16 °®¿´ÊéµÄ¿ÉÀÖ 2026-08-26 18/900 2026-08-28 09:33 by winsaint
[»ù½ðÉêÇë] Ôõô²é°¡ +6 huang1991js 2026-08-26 6/300 2026-08-28 08:42 by winsaint
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÃæÉϸ´ÅÌ~»¶Ó­ÌÖÂÛ (½ð±Ò+5) +11 ÇçÌì¼ÓÓÍ 2026-08-26 12/600 2026-08-28 01:22 by li09465290@
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +5 yuleib84 2026-08-26 6/300 2026-08-28 00:02 by yudaoqian88
[»ù½ðÉêÇë] »ù½ðδÖУ¬ÕâÖÖ´ð¸´ÊÇÄ£°åÂ𣿠+5 zhaosm1982 2026-08-27 6/300 2026-08-27 16:00 by lfy8008
[ÎÄѧ·¼²ÝÔ°] ÃÎÏë +3 myrtle 2026-08-26 3/150 2026-08-27 10:01 by angelyueyi
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+25 ľˮ˼¶¹ 2026-08-25 28/1400 2026-08-26 14:53 by draco1987
[»ù½ðÉêÇë] ÄÜ·ñÍ˳ö²ÎÓëµÄÃæÉÏÏîÄ¿½â³ýÏÞÏî +23 koalala 2026-08-24 26/1300 2026-08-26 14:29 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] ³öÀ´ÁË +9 trojank 2026-08-26 9/450 2026-08-26 14:25 by ±¦±´³æ×Ó
[»ù½ðÉêÇë] ¹úºÏÀïÃæÄÜ¿´µ½ÁË +7 Ò»»³Ü°Çï 2026-08-26 7/350 2026-08-26 11:23 by zhaosm1982
[»ù½ðÉêÇë] ¹ú¼ÊºÏ×÷¿É²éÁË£¬ÖÐÁËÃæÉÏ (EPI+1)(½ð±Ò+50) +18 Ldrop2023 2026-08-26 18/900 2026-08-26 11:15 by cmrandy
[»ù½ðÉêÇë] ϵͳ½ø²»È¥ +4 yanglien 2026-08-26 5/250 2026-08-26 11:10 by wenfengw83
[»ù½ðÉêÇë] ÏîÄ¿ÐÅÏ¢ºÍ¾­·ÑÐÅÏ¢ÔÚϵͳÀï¶¼¿ÉÒÔ¿´µ½ÁË +6 wittyboy 2026-08-26 14/700 2026-08-26 10:55 by wittyboy
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] ÔÚ¼á±ù»¹¸Ç×ű±º£µÄʱºò£¬ÎÒ¿´µ½ÁËÅ­·ÅµÄ÷»¨¡£ (½ð±Ò+10) +6 ziyangfang 2026-08-25 9/450 2026-08-25 20:26 by huagongfeihu
[»ù½ðÉêÇë] Ã÷ÌìÓ¦¸Ã¿É²éÁË£¡£¿ +6 chengyan1220 2026-08-23 6/300 2026-08-25 19:45 by zfd97
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
[»ù½ðÉêÇë] ½¨Òé»ù½ð·¢²¼Ìáǰ¸ø³öÃ÷È·µÄʱ¼äµã +13 kulium 2026-08-21 16/800 2026-08-24 16:27 by superceng
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û