| ²é¿´: 4579 | »Ø¸´: 7 | |||||
[½»Á÷]
HSEÄÜ´ø¼ÆËãÖÐISYM²ÎÊýµÄÎÊÌâ
|
|
ÔÚÓÃHSE¼ÆËãÄÜ´øµÄ¹ý³ÌÖУ¬°´ÕÕÂÛ̳ÀïµÄKµãÉèÖ÷½·¨£¬ band structures using hybrid functionals have to be calculated the following way: -) First perform a selfconsistent Hartree-Fock/HSE calculation using a conventional KPOINTS file. -) Copy the IBZKPT file to KPOINTS, and explicitely add all desired k-points along high-symmetry lines of the BZ that are needed for the bandstructure plot. Add the points at the end of the KPOINTS file, but set the weights of these added k-points to 0. -) Do not forget to set the number of k-points in KPOINTS correctly (to the number of the k-points used in the standard mesh PLUS the number of the k-points along the lines), such that all k-points are used for the calculations. -) NKRED can not be used. -) Perform a second VASP run: It is recommended to use the Davidson algorithm, since it converges that eigen energies at the new k-points fastest. Since VASP terminates when the total energy is converged to a certain threshold, it is important to force VASP to do a minimum number of steps, so that the orbitals at the new k-points are fully converged (note: since their weight is zero, they do not contribute to the total energy). This can be done using e.g. ALGO = N ; NELMIN = 5 ! Davidson, minimum 5 scf-steps IBRION = 1 ! Use simple charge mixer, since Pulay might blow up -) The KS-eigenvalues of the states along the high-symmetry lines are written in OUTCAR, EIGENVAL, vasprun.xml; please cut the k-points required for the bandstructure from one of these files and proceed as usual (using p4vasp or any other graphics tool you usually use to produce bandstructure-plots) Note: A Hartee-Fock calculation can NOT be continued from an existing CHGCAR file, since the non-local exchange is not determined by the charge density but by the density matrix and/or the KS-orbitals. ÔÚISYM=0»òÕß2µÄʱºòÃ²ËÆÄÜ´ø½á¹¹ÓкܴóÇø±ð£¬µ«ÔÚÆÕͨµÄGGA¼ÆËãÖÐûÓÐÕâ¸öÏÖÏ󣬲»ÖªµÀÕâÊDz»ÊÇÎҵĸö±ðÏÖÏóÄØ£¬ÓÐûÓÐÈË×ö¹ýÕâ¸öµÄÀ´Ö¸µãÏ£¿ |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
µÚÒ»ÐÔÔÀí¼ÆËã-tg | ÔÓ»¯·ºº¯·½ÃæµÄÑо¿ |
» ²ÂÄãϲ»¶
271²ÄÁϹ¤³ÌÇóµ÷¼Á
ÒѾÓÐ5È˻ظ´
281Çóµ÷¼Á£¨0805£©
ÒѾÓÐ16È˻ظ´
304Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
²ÄÁϹ¤³Ìר˶µ÷¼Á
ÒѾÓÐ6È˻ظ´
Ò»Ö¾Ô¸Ìì´ó²ÄÁÏÓ뻯¹¤£¨085600£©×Ü·Ö338
ÒѾÓÐ4È˻ظ´
085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
Çó²ÄÁϵ÷¼Á
ÒѾÓÐ8È˻ظ´
294Çóµ÷¼Á²ÄÁÏÓ뻯¹¤×¨Ë¶
ÒѾÓÐ5È˻ظ´
Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á
ÒѾÓÐ4È˻ظ´
Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¾§Ìå½á¹¹ÓÅ»¯ºÍ»ÄÜ´øÍ¼µÄ·½·¨ÊÇ·ñ±£³ÖÒ»Ö£¿£¿£¿
ÒѾÓÐ12È˻ظ´
vasp5.2¼ÆËã°ëµ¼ÌåSi¹âѧÐÔÖʵÄ×ܽá
ÒѾÓÐ106È˻ظ´
¹ØÓÚʹÓÃMSÖеÄCASTEPÈçºÎ¼ÆËãÄÜ´øµÄÎÊÌâ
ÒѾÓÐ9È˻ظ´
HSE£¨GWÀàËÆ£©¼ÆËãÄÜ´ø×ܽá
ÒѾÓÐ51È˻ظ´
ÄÜ´ø¼ÆËã vasp
ÒѾÓÐ11È˻ظ´
³æÓѰïæ£¡bandºÍdos¼ÆËãµÃµ½µÄgapÖµ²î±ðºÜ´ó£¬ÎÞ·¨¶ÔÓ¦£¡
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿Ð¡µÜATK¼ÆËãµÄÎÄÕ£¬ÇóÖúÉó¸åÈ˹ØÓÚÄÜ´øµÄÒ»¸öÎÊÌ⣡½ºþ¸æ¼±£¡ Íû´ó¼Ò¶à°ïæ
ÒѾÓÐ9È˻ظ´
¡¾ÇóÖú¡¿¹ØÓÚMSÈí¼þÖÐÄÜ´øºÍ̬ÃܶȵļÆËãÎÊÌâ
ÒѾÓÐ8È˻ظ´
¡¾ÇóÖú¡¿MS¼ÆËãÖÐÄÜ´ø ²ÎÊýÉèÖÃ
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú³É¹¦¡¿VASPËã³öÀ´µÄÄÜ´øºÍDOSͼ¶ÔÓ¦²»ÉÏ£¬ÄÄÀï³öÁËÎÊÌ⣿
ÒѾÓÐ20È˻ظ´
¡¾ÇóÖú¡¿vasp 5.2ÖÐÓÃHSE06¼ÆËã²»ÄܽøÈëÖ÷Ñ»·
ÒѾÓÐ7È˻ظ´
¡¾ÇóÖú¡¿PBE0 ¼ÆËãSi¡¢GeÄÜ´ø½á¹¹
ÒѾÓÐ9È˻ظ´
» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:
Æí¸£2026¹ú»ùÃæÉÏÏîÄ¿
+5/350
ÎïÀíѧ µ÷¼Á
+1/85
ÖØÇìÒ½¿Æ´óѧÉñ¾¿ÆÑ§ÖÐÐÄ/²¡ÉúÓëÉúÀíϵ³ÏÑûº£ÄÚÍâÓÅÐ㲩ʿ¼ÓÃ˲©Ê¿ºó¶ÓÎ飨³¤ÆÚ£©
+1/81
¹âѧ¹¤³Ìѧ˶µ÷¼ÁÐÅÏ¢
+2/46
ɽ¶«Ê¦·¶´óѧÓлú»¯Ñ§×¨ÒµºúÖÒÑàÀÏʦ¿ÎÌâ×éÕÐÊÕ2026½ì˶ʿÑо¿ÉúÒÔ¼°µ÷¼ÁÉú
+1/40
»¶Ó½»Á÷×Éѯ
+1/37
0854µç×ÓÐÅÏ¢µ÷¼Á£¬ÃöÄÏʦ´ó¹âµçоƬÑз¢ÊµÑéÊÒ£¬¿ÂÉÙÓ±½ÌÊÚ¿ÎÌâ×飬¼¯³Éµç·
+1/36
ÉϺ£½»´ó»¯Ôº¹¦ÄÜ´ó·Ö×ÓÍŶÓÕÐ2026Äê˶ʿ¡¢ÁªÅà¡¢²©Ê¿ºó
+1/35
Ìì½ò¹¤Òµ´óѧº½¿Õº½Ì첩ʿÕÐÉú
+1/32
ÖØÇìÎÄÀíѧԺ»¯Ñ§Óë»·¾³¹¤³ÌѧԺ 2026 ½ì˶ʿÑо¿Éúµ÷¼Á֪ͨ
+1/16
±±¾©Ä³Ñо¿ÔºÉúÎﻯѧÓë·Ö×ÓÉúÎïѧÏà¹Ø×¨ÒµÉêÇ뿼ºËÖÆ²©Ê¿ÕÐÉú£¨´º¼¾£©
+1/14
ÖйúÃñº½·ÉÐÐѧԺÏȽøÁ¬½ÓÍŶÓÕÐÊÕº½¿ÕÓ¡¢º½¿Õ»úеרҵ˶ʿÑо¿Éú£¨Ñ§Ë¶×¨Ë¶¾ù¿É£©
+1/9
ÐÂ¼ÓÆÂ¹úÁ¢´óѧҩѧϵ»¯Ñ§ÉúÎïѧ¿ÎÌâ×éÕÐPhD
+1/8
ÄϾ©ÁÖÒµ´óѧ»¯Ñ§¹¤³ÌѧԺ°ØÐÊ·å¿ÎÌâ×éÕÐÊÕ2026ÄêÉêÇ뿼ºËÖÆ²©Ê¿2Ãû
+1/7
ÉϺ£Ê¦·¶´óѧ»¯Ñ§Óë²ÄÁÏ¿ÆÑ§Ñ§ÔºÈÎÐÂÒ⸱Ñо¿Ô±ÕÐÊÕµ÷¼ÁѧÉú3-4Ãû£¨Óлú»¯Ñ§×¨Òµ£©
+1/5
¸£½¨Ê¦·¶´óѧ»¯Ñ§Óë²ÄÁÏѧԺ¶Å¿ËîÈÍŶӲ©Ê¿ÕÐÉú
+1/4
Çóµ÷¼Á£üÒ»Ö¾Ô¸¹ã¶«¹¤Òµ´óѧ¿ØÖƹ¤³Ì£ü×Ü·Ö355£ü±¾¿ÆµçÆø£üÓÐÏîÄ¿/¾ºÈü/ÂÛÎľÀú
+1/4
ÂÛÎÄͶ³ö£¬Æí¸££¬ÇóºÃÔË
+1/2
ÄÏÁÖ»¯¹¤ÔºÕÐÉêÇëÉóºËÖÆ²©Ê¿
+1/2
Öйú¿ÆÑ§ÔºµØÇò»¯Ñ§Ñо¿ËùÕпÆÑÐÖúÀí
+1/1
WDD880227
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 25 (СѧÉú)
- ¹ó±ö: 0.098
- ½ð±Ò: 1348.5
- Ìû×Ó: 761
- ÔÚÏß: 371.6Сʱ
- ³æºÅ: 1129580
2Â¥2012-03-05 19:28:36
3Â¥2012-03-06 11:37:49
4Â¥2012-11-22 14:10:11
5Â¥2012-11-24 14:21:33
6Â¥2013-04-09 22:03:33
7Â¥2013-04-10 11:16:36
8Â¥2013-04-10 13:46:24













»Ø¸´´ËÂ¥