±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 7119  |  »Ø¸´: 36
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

[½»Á÷] ELK£¡ÕâÊÇÎÔн³¢µ¨£¬Ê®ÔÂÄ¥íµĽÚ×à°¡£¡£¨ÒÑÉÏ´«Windows°æ£©

ELK£¬×÷ΪÃâ·ÑµÄFP-LAPW´úÂ룬×÷ΪTD-DFT±Ç׿¼¶´óţʵÑéÊÒµÄ×÷Æ·£¬Ò»Ö±ÒÔÀ´¸üзdz£¿ì£¬²¢ÇÒ´úÂë½á¹¹·Ç³£ÇåÎú£¬¹¦ÄÜÅÓ´ó£¬ÊÇÄѵõÄDFT¼ÑÆ·¡£
µ«ÊDz»ÖªµÀÊÇ·ñÊÇFP-LAPWµÄÀíÂÛÉϱȽÏÄÑÒÔʵÏÖÍ»ÆÆ£¬DFPTºÍCell RelaxÒ»Ö±¶¼²»´æÔÚ£¨ÆäʵºÜ¾ÃÒÔǰÓÐÈË×ö¹ýDFPTÔÚFP-LAPWÖеÄÓ¦Ó㬵«ÊDz¢Ã»ÓÐÍÆ¹ã¿ªÀ´£»ÖÁÓÚCell Relax£¬¾Í´ÓÀ´Ã»¼û¹ýÓдúÂë˵¿ÉÒÔÁË£¬ÉõÖÁÓÚÁ¬¸ö¼ÆËãstressµÄLAPW´úÂ붼ûÌý˵£©£¬Õâµã¿ÉÒԲο¼FP-LAPW×îÖøÃûµÄÉÌÒµ´úÂëWien2k¡£
¶øELKÔòÔÚ2012Äê5ÔÂ21ÈÕ·¢²¼ÁË1.4.22ºó£¬³ÖÐøÒ»Äê¶àûÓÐÈκθüУ¬ÏÕЩÒÔΪELK¾ÍÒªÍ˳öÀúÊ·Îę̀ÁË¡£
ûÏëµ½£¬2013Äê6Ôµף¬ELK¸øÎÒÃÇ´øÀ´ÁËÒ»¸ö´óµÄ¾ªÏ²£ºdensity functional perturbation theory (DFPT) phonons now available; only for spin-unpolarised calculations at the moment; spin-polarisation will be added for the next release; use with task=205; still experimental and generates incorrect results for certain symmetries - we're still working on this; see the example 'Al-phonon-DFPT'£¬Í¬Ê±£¬Æäʵ»¹ÓÐÒ»¸ö£ºhybrid functionals should now work with libxc (experimental)¡£ÒªÖªµÀ£¬ÒÔǰµÄELKËäȻҲ¿ÉÒÔ¹ÒLibXC£¬µ«ÊÇÈ´Ö»ÄÜÓüòµ¥µÄLDAºÍGGA£¬ÎÞ·¨Ê¹ÓÃHybrid xc¡£ÕâʱµÄELK»¹ÊǸöbeta°æ¡£
û¹ý¼¸Ì죬ÔÚ2013Äê7ÔÂÖÐÑ®£¬ELK¸üе½ÁË2.1ϵÁеÄ×îÖÕ°æ±¾2.1.25£¬È¥µôÁËbeta×ÖÑù¡£
¶ÔÓÚÒ»¸öÎÄÕÂÖдÓÀ´Àë²»¿ªÉù×ÓµÄÈË£¬¿´µ½ÕâÀï¸Ð¾õÒѾ­·Ç³£¿ªÐÄÁË£¬ÒòΪÓÐÁËDFPT£¬ÄÚ´æ×ÜËã²»ÊÇÖÆÔ¼¼ÆËãµÄÕϰ­ÁË¡£±¾ÒÔΪELKµÄ¾ªÏ²»á³ÖÐøÒ»¶Îʱ¼ä£¬Ã»Ïëµ½£¬ELKÓֺܿìÉý¼¶ÁË£¬Õâ´ÎµÄÉý¼¶¸üÊǸߴóÉÏÁË¡£
2013Äê9ÔÂ20ÈÕ£¬ELK·¢²¼ÁË2.2.1°æ£¬¸Ã°æ³ýÁ˳ýȥ֮ǰ2.1°æ±¾µÄºÜ¶àbugÖ®Í⣬×î´óµÄ³É¾Í£¬¾ÍÊÇÒýÈëÁËCell Relax£ºadded full structural optimisation; setting 'latvopt=1' performs unconstrained optimisation of the lattice vectors; 'latvopt=2' performs iso-volumetric optimisation; see the example 'MgB2-lattice-opt'¡£´Ó´Ë£¬×ö¾§¸ñµÄ³ÚÔ¥£¨Ò²¾ÍÊÇËùνµÄÓÅ»¯£©£¬²»ÔÙÖ»ÊÇCASTEP¡¢VASP¡¢Abinit¡¢PWscfÕâЩPlane-Wave Pseudo-Potential´úÂëµÄרÀû£¬Ò²²»ÓÃÔÙΪÄÇô¶àØÍÊÆ¾¿¾¹Ñ¡ÔñÄĸöÍ·ÌÛ£¬Ö±½ÓÔÚELKÖнøÐÐÓÅ»¯¼´¿ÉÁË¡£»òÕß˵£¬Èç¹û¶ÔһЩÓÅ»¯µÄ½á¹ûÓÐÒÉÎÊ£¬ÍêÈ«¿ÉÒÔÒÔELKµÄ½á¹û×÷Ϊһ¸ö²Î¿¼¡£ÒªÖªµÀ£¬FP-LAPWµÄ׼ȷÐÔ¿ÉÊǷdz£ÓÐÃûµÄ£¬²»¹ÜÊÇVASP»¹ÊÇAbinitºÍPWscf£¬³öµãPAWµÄØÍÊÆ¶¼ÊÇÒª¸úFP-LAPW¶Ô±ÈµÄ¡£Ö»ÊÇÊշѵÄVASP¿ÉÒÔÓëWien2k±È£¬¶øÃâ·ÑµÄAbinitºÍPWscfÖ»ÄܸúELK±È¡£
PWPP·½·¨µÄ´úÂëÏÖÔÚ´óÐÐÆäµÀ£¬Õ¼¾ÝÁËDFTÎÄÕµľø´ó²¿·Ö£¬ÕâÒ»·½ÃæÊÇÓÉÓںųÆAccurate DFTµÄLAPWËÙ¶ÈÏà¶Ô½ÏÂý£¬Ò²ÊÇÓÉÓÚLAPW´úÂëµÄ¹¦ÄÜÌ«ÉÙ¡£ÏÖÔÚ¼ÆËã»úÓ²¼þµÄÐÔÄܲ»¶ÏÌáÉý£¬ELKÓÖºÜÕùÆøµÄ¼ÓÁ˺ܶàPWPPÖвÅÓеŦÄÜ£¬ÏàÐÅÒÔºóÖ»ÓÃELK¾Í×öÈ«Ì×ÎÄÕµÄÏë·¨Ò²ºÜ¿ì¿ÉÒÔʵÏÖ¡£
µÜÐÖÃÇ£¬»¹µÈʲô£¬À´Ñ§Ï°ELK°É£¡ÏÂÔØµØÖ·£ºhttp://sourceforge.net/projects/elk/files/?source=navbar

ÉÏ´«ÁË×îеÄELK 2.2.5£¬ÒѾ­Ê¹ÓÃMinGW×Ô´øµÄgfortranºÍgcc±àÒë³ÉÖ§³Ö32-bit WindowsµÄ¿ÉÖ´ÐÐÎļþ£¨ÐèÒª°ÑdllÎļþ·ÅÔÚͬÎļþ¼Ð»òÕßC:\WindowsÏ£©¡£Ö§³ÖOpenMP¡£ÓÉÓÚMinGW±¾ÉíµÄһЩÎÊÌ⣬ÔËÐÐЧÂÊÃ²ËÆÃ»ÓÐÖ±½ÓÓÃIntel Fortran for Windows±àÒë³öÀ´µÄ¸ß¡£¶øÇÒʹÓõÄBLASºÍLAPACK¿âÒ²¶¼ÊÇ×Ô´øµÄ£¬²»ÈçMKLµÄ¸øÁ¦¡£ÏÈ´ÕºÏ×ŲâÊÔһϰɣ¬½«À´»á°Ñ¸üºÃµÄ±àÒë°æ·¢ÉÏÀ´µÄ¡£[ Last edited by souledge on 2013-10-30 at 11:06 ]
»Ø¸´´ËÂ¥

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : ELK_2.2.5_MinGW_Win32.zip
  • 2013-10-30 11:02:28, 1.7 M

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

µÚÒ»ÐÔÔ­Àí µÚÒ»Ô­Àí×ÊÁÏ»ã±à castep µÚÒ»ÐÔÔ­Àí
DFT calculation

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

» ²ÂÄãϲ»¶

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÒýÓûØÌû:
10Â¥: Originally posted by identation at 2013-10-27 13:39:29
ELK¼ÆËãÏ¡ÍÁÌåϵÊÕÁ²ÔõôÑù£¿ÒÔǰ¼ÆËãÖз¢ÏÖ£¬²»ÉÙÌåϵÎÞ·¨ÊÕÁ²
²»¹ýELKµÄ¹¦ÄÜ»¹ÊǺܲ»´íµÄ

°æÖ÷ÉíÌåÁ¦Ðиø´ó¼ÒʵÑéʵÑéÂï~
12Â¥2013-10-27 14:13:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 37 ¸ö»Ø´ð
¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
souledge: ½ð±Ò+1, ¸Ðл¾ÀÕý´íÎó 2013-10-26 10:15:46
2012Äê5ÔÂ21ÈÕ·¢²¼ÁË1.4.22ºó£¬³ÖÐøÒ»Äê¶àûÓÐÈκθüÐÂ... ûÏëµ½£¬2012Äê6Ôµף¬ELK¸øÎÒÃÇ´øÀ´ÁËÒ»¸ö´óµÄ¾ªÏ²

¶ÈÔÂÈçÄ꣬ÄãҲ̫׿±Á˰ɣ¿
2Â¥2013-10-26 01:12:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÒýÓûØÌû:
2Â¥: Originally posted by beefly at 2013-10-26 01:12:07
2012Äê5ÔÂ21ÈÕ·¢²¼ÁË1.4.22ºó£¬³ÖÐøÒ»Äê¶àûÓÐÈκθüÐÂ... ûÏëµ½£¬2012Äê6Ôµף¬ELK¸øÎÒÃÇ´øÀ´ÁËÒ»¸ö´óµÄ¾ªÏ²

¶ÈÔÂÈçÄ꣬ÄãҲ̫׿±Á˰ɣ¿

´ò´í×ÖÁË¡­¡­ÊÇ2013Äê6Ôµס­¡­
3Â¥2013-10-26 02:21:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¶À³ªÍÅ

½ð³æ (ÕýʽдÊÖ)


Õâ¹ã¸æ´òµÄ¡£¡£¡£ºÜºÃ£¡£¡£¡
4Â¥2013-10-26 09:49:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏѧ˶333Çóµ÷¼Á +7 ±±µÀÏï 2026-03-24 7/350 2026-03-27 00:30 by wxiongid
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +3 ´Þwj 2026-03-26 3/150 2026-03-26 20:33 by cy128
[¿¼ÑÐ] »¯Ñ§¹¤³Ì085602 305·ÖÇóµ÷¼Á +17 RichLi_ 2026-03-25 17/850 2026-03-26 19:44 by plmuchong
[¿¼ÑÐ] ×Ü·Ö322ÇóÉúÎïѧ/Éú»¯Óë·Ö×Ó/ÉúÎïÐÅϢѧÏà¹Øµ÷¼Á +5 ÐdzÁuu 2026-03-26 6/300 2026-03-26 19:02 by macy2011
[¿¼ÑÐ] 085601Çóµ÷¼Á×Ü·Ö293Ó¢Ò»Êý¶þ +4 ¸ÖÌú´óÅÚ 2026-03-24 4/200 2026-03-26 16:28 by dick_runner
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©292Çóµ÷¼Á +6 СС³ÂСС 2026-03-22 9/450 2026-03-26 15:58 by dick_runner
[¿¼ÑÐ] ²ÄÁÏ277Çóµ÷¼Á +5 min3 2026-03-24 5/250 2026-03-26 15:13 by zzll406
[¿¼ÑÐ] 263Çóµ÷¼Á +6 yqdszhdap£­ 2026-03-22 10/500 2026-03-26 13:11 by ¹«èªåÐÒ£
[¿¼ÑÐ] 085600 ²ÄÁÏÓ뻯¹¤ 329·ÖÇóµ÷¼Á +9 Mr. Z 2026-03-25 9/450 2026-03-26 10:36 by baoball
[¿¼ÑÐ] ¿¼ÑÐÒ»Ö¾Ô¸ËÕÖÝ´óѧ³õʼ315£¨Ó¢Ò»£©Çóµ÷¼Á +3 sbdksD 2026-03-24 4/200 2026-03-25 18:16 by xcjcqu
[¿¼ÑÐ] 296Çóµ÷¼Á +4 Íô£¡£¿£¡ 2026-03-25 7/350 2026-03-25 16:41 by Íô£¡£¿£¡
[¿¼ÑÐ] ʳƷר˶ һ־Ը˫һÁ÷ 328 +3 xiaom99 2026-03-21 4/200 2026-03-24 21:20 by lailaisimei
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çóµ¼Ê¦ÊÕ +7 ÌìÌìºÃÔËÀ´Éϰ¶° 2026-03-24 7/350 2026-03-24 20:26 by peike
[¿¼ÑÐ] 307Çóµ÷¼Á +3 ÓàÒâÇä 2026-03-21 6/300 2026-03-24 15:03 by ÓàÒâÇä
[¿¼ÑÐ] 305·ÖÇóµ÷¼Á£¨Ê³Æ·¹¤³Ì£© +5 Sxy112 2026-03-21 7/350 2026-03-24 12:27 by 544594351
[¿¼ÑÐ] Ò»Ö¾Ô¸ºÓ±±¹¤Òµ´óѧ0817»¯¹¤278·ÖÇóµ÷¼Á +7 jhybd 2026-03-23 12/600 2026-03-24 09:03 by jhybd
[¿¼ÑÐ] 384Çóµ÷¼Á +3 ×Óϵ²© 2026-03-22 6/300 2026-03-23 21:45 by ×Óϵ²©
[¿¼ÑÐ] ¹¤¿Æ0856Çóµ÷¼Á +5 ãåÎö͡͡ 2026-03-21 5/250 2026-03-23 17:56 by º£ÉªÞ±-
[¿¼ÑÐ] 303Çóµ÷¼Á +5 °²ÒäÁé 2026-03-22 6/300 2026-03-22 12:46 by ËØÑÕÇã³Ç1988
[¿¼ÑÐ] 297Çóµ÷¼Á +3 ϲ»¶»¹ÊDz»¸ÊÐÄ 2026-03-20 3/150 2026-03-21 18:33 by ѧԱ8dgXkO
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û