Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3919  |  »Ø¸´: 5

zyqh

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

[ÇóÖú] HSE06¼ÆËãÄÜ´øÇó×é ÒÑÓÐ1È˲ÎÓë

¸÷λ´óϺ£º ÎÒ×î½üÓÃVASP¼ÆËã²ÄÁϵÄÄÜ´ø£¬ÒòΪֱ½ÓÓÃLDA ºÍ GGA ·½·¨ºöÂÔÁËÇ¿¹ØÁª×÷Óã¬Ôì³ÉÁËÄÜ´ø´øÏ¶Æ«Ð¡£¬ËùÒÔÎÒ²ÉÓÃHSE·ºº¯ÔÓ»¯µÄ·½·¨¡£

¸ù¾ÝVASPÊÖ²áºÍÍøÉϳæ×ÓµÄ×ÊÁÏ£¬ÎҵļÆËã²½ÖèÊÇÒ» £¬Õý³£µÄÓÅ»¯£¬¶þ£¬DFTµÄ×ÔÇ¢£¨SCF), Èý£¬HSE06µÄ×ÔÇ¢£¨Óõ½ÉÏÒ»²½DFT×ÔÇ¢µÄWAVECAR),ËÄ£¬×öHSEÄÜ´ø¼ÆËã¡£
ÎÒ×öµ½µÚÈý²½µÄʱºò£¬Ò²¾ÍÊÇHSE06×ÔÇ¢£¬Ìá½»ÈÎÎñºó£¬ÏÔʾÁËÈçϵÄÌáʾ£º
running on   72 nodes
distr:  one band on    1 nodes,   72 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  Br H  Ge C  N
POSCAR found :  5 types and   48 ions

-----------------------------------------------------------------------------
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection operators      |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: If you want to do a very accurate calculations keep the          |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR  Br H  Ge C  N
POSCAR found :  5 types and   48 ions
found WAVECAR, reading the header
  number of bands has changed, file:     0 present:   144
  trying to continue reading WAVECAR, but it might fail
  number of k-points has changed, file:     0 present:    32
  trying to continue reading WAVECAR, but it might fail
WAVECAR: different cutoff or change in lattice found
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(           1 )
reading WAVECAR
random initialization beyond band            1
the WAVECAR file was read sucessfully
initial charge from wavefunction

ÇëÎʼÆËã¹ý³ÌÓдíÎóÂð£¿ÎªÊ²Ã´ËµK µãºÍ´øÊý¶¼¸Ä±äÁË£¬µ±È»Äܹ»Ò»Ö±ËãÏÂÈ¥£¬¼ÆËã²»»áÖжϣ¬ÎÒ¾ÍÏëÖªµÀKµã¸Ä±äµÄÌáʾ£¬´øÊý¸Ä±äµÄÌáʾ£¬»á²»»á¶Ô×îºó×ÔÇ¢µÄ½á¹ûÓÐÓ°Ï죬½ø¶øÓ°ÏìÄÜ´øµÄ½á¹û¡£ лл¸÷λ´óÏÀÁË£¬ÎÒÊǵÚÒ»´Î¼ÆË㣬ºÜÀ§»ó£¬Çë¶®µÄ¸øÐ¡µÜÂÔΪµã²¦Ò»¶þ¡£½ð±Ò·îÉÏ
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

Óêºó·½Äܼû²Êºç
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

valenhou001

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
zyqh: ½ð±Ò+5 2014-11-30 13:21:02
"ÒòΪֱ½ÓÓÃLDA ºÍ GGA ·½·¨ºöÂÔÁËÇ¿¹ØÁª×÷Óã¬Ôì³ÉÁËÄÜ´ø´øÏ¶Æ«Ð¡£¬ËùÒÔÎÒ²ÉÓÃHSE·ºº¯ÔÓ»¯µÄ·½·¨¡£"

¾ÀÕýÄãµÄÀí½â£º
HSEÔÓ»¯·ºº¯Ö»ÊǸĽøÁ˽»»»×÷ÓÃÏî¡£¶Ô¹ØÁªÏûÓÐÈκεĸĽø£¬»¹ÊÇLDA/GGAµÄ¡£

  ÖÁÓÚÁíÒ»¸öÎÊÌ⣺¼ÆËã¹ý³ÌÖÐÄÜ´øÊýÄ¿µÄ±ä»¯£¬¼ûÎÒÏÂÃæÒ»¸öÌû×ÓÖеÄÓ¦´ð¡£
http://muchong.com/bbs/viewthread.php?tid=8228013&fpage=1

ÁíÍâÄãÒ²¿ÉÒÔ¶Á¶Áfileio.FµÄ´úÂëÀí½âΪʲô»áÌáʾÄÜ´øÊýÄ¿ºÍkµãÊýÄ¿µÄ¸Ä±ä¡£
WAVECARÀïËù°üº¬µÄÄÜ´øÊýÄ¿ºÍkµãÊýÄ¿ÐÅÏ¢Ó뵱ǰ¼ÆËãÉèÖÃÀïµÄ²»Ò»Ö¡£ËùÒÔÌáʾËüÃǵÄÖµ±ä»¯ÁË¡£

¡±ÎÒ¾ÍÏëÖªµÀKµã¸Ä±äµÄÌáʾ£¬´øÊý¸Ä±äµÄÌáʾ£¬»á²»»á¶Ô×îºó×ÔÇ¢µÄ½á¹ûÓÐÓ°Ï죬½ø¶øÓ°ÏìÄÜ´øµÄ½á¹û¡£¡°
²»»áÓ°Ïì¼ÆËã½á¹û¡£

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

2Â¥2014-11-30 09:19:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zyqh

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by valenhou001 at 2014-11-30 09:19:57
"ÒòΪֱ½ÓÓÃLDA ºÍ GGA ·½·¨ºöÂÔÁËÇ¿¹ØÁª×÷Óã¬Ôì³ÉÁËÄÜ´ø´øÏ¶Æ«Ð¡£¬ËùÒÔÎÒ²ÉÓÃHSE·ºº¯ÔÓ»¯µÄ·½·¨¡£"

¾ÀÕýÄãµÄÀí½â£º
HSEÔÓ»¯·ºº¯Ö»ÊǸĽøÁ˽»»»×÷ÓÃÏî¡£¶Ô¹ØÁªÏûÓÐÈκεĸĽø£¬»¹ÊÇLDA/GGAµÄ¡£
...

ллºòÀÏʦµÄ»Ø´ð£¬¶®ÁËÐíЩ£¡

ÄÇô£¬ºòÀÏʦ£¬ÎÒ°´ÕÕÏÖÓз½·¨¼ÆËãÄÜ´øÓ¦¸ÃÊÇ¿ÉÐеİÉ
Óêºó·½Äܼû²Êºç
3Â¥2014-11-30 13:22:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¶ÔÂíÀ­¶þºú

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

Â¥Ö÷£¬ÎÒÏëÇë½ÌÒ»ÏÂÓÃHSE06¼ÆËãÄÜ´øÊDz»ÊÇÐèҪеÄÊÆº¯Êý²ÅÐУ¨¶ø²»ÊÇLDA»òÕßGGA-PBE£©£¿
Ï໥ѧϰ£¬¹²Í¬½ø²½¡£
4Â¥2015-07-01 14:36:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangxiaoli-

ľ³æ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
2Â¥: Originally posted by valenhou001 at 2014-11-30 09:19:57
"ÒòΪֱ½ÓÓÃLDA ºÍ GGA ·½·¨ºöÂÔÁËÇ¿¹ØÁª×÷Óã¬Ôì³ÉÁËÄÜ´ø´øÏ¶Æ«Ð¡£¬ËùÒÔÎÒ²ÉÓÃHSE·ºº¯ÔÓ»¯µÄ·½·¨¡£"

¾ÀÕýÄãµÄÀí½â£º
HSEÔÓ»¯·ºº¯Ö»ÊǸĽøÁ˽»»»×÷ÓÃÏî¡£¶Ô¹ØÁªÏûÓÐÈκεĸĽø£¬»¹ÊÇLDA/GGAµÄ¡£
...

¡°HSEÔÓ»¯·ºº¯Ö»ÊǸĽøÁ˽»»»×÷ÓÃÏî¡£¶Ô¹ØÁªÏûÓÐÈκεĸĽø£¬»¹ÊÇLDA/GGAµÄ¡£¡°ÄÇÎҿɲ»¿ÉÒÔ½»»»ÏîÓÃHSE£¬¹ØÁªÏàÓÃGGA+UÄØ£¿Èç¹û¿ÉÒÔ¸ÃÔõôÉèÖòÎÊýÄØ£¿°ÑUÖµµÃ²ÎÊýºÍÔÓ»¯·ºº¯Ïà¹Ø²ÎÊý¶¼Ð´½øINCARÂð£¿
Ï£ÍûÔ½À´Ô½ºÃ
5Â¥2017-01-19 02:18:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ѧ

[ ·¢×ÔÊÖ»ú°æ http://muchong.com/3g ]
6Â¥2017-01-20 22:00:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ zyqh µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯Ñ§µ÷¼ÁÇóÖú +11 LULONG1 2026-04-03 13/650 2026-04-08 13:15 by ŬÁ¦ÏòÉÏ£¬²»¶ÏÅ
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ289·Ö +21 ˶ÐǸ° 2026-04-03 21/1050 2026-04-08 11:55 by Öí»á·É
[¿¼ÑÐ] 274Çóµ÷¼Á +4 ɽ°¢Âû 2026-04-07 4/200 2026-04-08 09:49 by eyeliyang
[¿¼ÑÐ] ²ÄÁÏ¿ÆÑ§Ó빤³Ì320Çóµ÷¼Á£¬080500 +10 »Æ¹ÏζÊíÆ¬ 2026-04-06 10/500 2026-04-08 09:08 by oooqiao
[¿¼ÑÐ] 327Çóµ÷¼Á +7 Xxjc1107. 2026-04-06 8/400 2026-04-08 07:15 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 277¡¢Ñ§Ë¶£¬Çóµ÷¼Á ÊýÒ»104£¬ +11 Æ¿×ÓPZ 2026-04-07 12/600 2026-04-07 23:30 by Ò»Ö»ºÃ¹û×Ó?
[»ù½ðÉêÇë] ÇëÎʹ²Í¬Í¨Ñ¶ºÍ¹²Í¬Ò»×÷µÄÈϿɶÈÎÊÌâ 10+5 psa1234 2026-04-01 11/550 2026-04-07 16:57 by caiqing
[¿¼ÑÐ] 285Çóµ÷¼Á +15 ŶßϺôo 2026-04-04 17/850 2026-04-06 23:02 by chenzhimin
[¿¼ÑÐ] ²ÄÁÏר˶322 +11 ¹þ¹þ¹þºðºðºð¹þ 2026-04-05 11/550 2026-04-06 14:07 by lqwchd
[¿¼ÑÐ] 346·ÖµÄÉúÎïÓëÒ½Ò©08600Çóµ÷¼Á +6 ³£ÓêÑôÉϰ¶ 2026-04-05 7/350 2026-04-06 12:36 by lys0704
[¿¼ÑÐ] ר˶0854³õÊÔ¿¼²Ä¿Æ»ù£¬Çóµ÷¼Á +6 3220548044 2026-04-06 9/450 2026-04-06 10:26 by barlinike
[¿¼ÑÐ] Ò»Ö¾Ô¸9²ÄÁÏѧ˶297ÒѹýÁù¼¶Çóµ÷¼ÁÍÆ¼ö +11 adaie 2026-04-04 12/600 2026-04-05 19:04 by À¶ÔÆË¼Óê
[¿¼ÑÐ] µç×ÓÐÅÏ¢µ÷¼Á½»²æÑ§¿ÆÓÐÍÆ¼öÂð +6 jhtfeybgj 2026-04-01 9/450 2026-04-05 11:13 by Öí»á·É
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª±±µçÁ¦´óѧ£¨±±¾©£©£¬²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶265£¬Çóµ÷¼Á +11 yelck 2026-04-03 12/600 2026-04-04 19:52 by dongzh2009
[¿¼ÑÐ] Çóµ÷¼Á +6 Ë·Ë·»° 2026-04-02 7/350 2026-04-04 19:16 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÔõôɾÌû×Ó°¡ +3 ·ìêØ1000 2026-04-04 3/150 2026-04-04 14:20 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 085701Çóµ÷¼Á +7 ¹¨ÓíÃú 2026-04-04 8/400 2026-04-04 13:49 by ССÊ÷2024
[¿¼ÑÐ] 294Çóµ÷¼Á +6 Grey_Ey 2026-04-03 6/300 2026-04-03 20:46 by ÐÀϲ777
[¿¼ÑÐ] ¹¤¿Æ 267Çóµ÷¼Á +5 wanwan00 2026-04-02 7/350 2026-04-03 14:14 by zhangdingwa
[¿¼ÑÐ] 318Çóµ÷¼Á£¬¼ÆËã²ÄÁÏ·½Ïò +10 Îüß÷Óк¦óÏÃü 2026-04-01 11/550 2026-04-02 16:29 by oooqiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û