| ²é¿´: 4404 | »Ø¸´: 7 | ||||
happyСº£Ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
gibbs³ÌÐò¼ÆËãÈÈÁ¦Ñ§ÐÔÖʵľßÌåÓ÷¨ ÒÑÓÐ1È˲ÎÓë
|
|
gibbs³ÌÐòwindows°æÔÚËãÈÈÁ¦Ñ§ÐÔÖÊʱ£¬ÃüÁî´°¿ÚÓ¦¸ÃÊäÈëһЩʲôָÁ °´ÕÕÓ¢ÎÄÓû§ËµÃ÷Êé×¼±¸ºÃµÄEVÎļþtest01ÈçÏ£¬ÊäÈëreadEVdata£¨test01£©µÈûÓз´Ó¦£¬ test01.dat£º # volume ang^3 # energy ry # nelectrons 2 # z 4 31.5176 -14.5664202 32.4533 -14.5804702 33.4073 -14.5938196 34.3799 -14.6065011 35.3711 -14.6185620 36.3812 -14.6300054 37.4103 -14.6408790 ¶Ô³ÌÐòÔËÐС¢±àÒë֪ʶºÜØÑ·¦£¬Ó¢ÎÄ˵Ã÷Êé¿´µÄÌýºýÍ¿£¬ÎÒÏëÎÊÏÂÎÒÄÄÀï³ö´íÁË£¬¸ÃÔõô×ö£¿ |
» ²ÂÄãϲ»¶
ÍÁľˮÀûר˶276·ÖÇóµ÷¼Á
ÒѾÓÐ5È˻ظ´
Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358Çóµ÷¼Á
ÒѾÓÐ11È˻ظ´
284Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
0703»¯Ñ§µ÷¼Á 348·Ö
ÒѾÓÐ4È˻ظ´
ÉúÎïѧÇóµ÷¼Á Ò»Ö¾Ô¸»¦9£¬326·Ö
ÒѾÓÐ4È˻ظ´
0703µ÷¼Á£¬Ò»Ö¾Ô¸Ìì½ò´óѧ319·Ö
ÒѾÓÐ16È˻ظ´
Ò»Ö¾Ô¸ÄϿƴóÉúÎïѧ297·Ö£¬Çóµ÷¼ÁÍÆ¼ö
ÒѾÓÐ5È˻ظ´
080500Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
ÉúÎïÓëÒ½Ò©Çóµ÷¼Á
ÒѾÓÐ8È˻ظ´
ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£©
ÒѾÓÐ9È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
µÂ°ÝζÈÓÐʲôÓã¿
ÒѾÓÐ9È˻ظ´
ÈçºÎ²ÉÓÃcastep¼ÆËãE-VÇúÏߣ¬Çëר¼Òָʾ
ÒѾÓÐ20È˻ظ´
Gibbs2£¬Ê¡Ê±Ê¡Á¦µÄ×¼µÚÒ»ÐÔÔÀíÈÈÁ¦Ñ§ÐÔÄܼÆËãÈí¼þ
ÒѾÓÐ154È˻ظ´
²ÉÓÃGibbs³ÌÐòËãµÄÈÈÁ¦Ñ§½á¹ûºÍ±ðÈ˵ĶԲ»ÉÏ
ÒѾÓÐ4È˻ظ´
ÇëÎÊËÓÐÈÈÁ¦ÏµÍ³¼ÆËã³ÌÐòEbsilon£¿
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú¡¿Çó2010Äê×¢²á»¯¹¤¹¤³Ìʦ»ù´¡¿¼ÊԵĿ¼ÊÔ´ó¸Ù
ÒѾÓÐ4È˻ظ´
baowanrui110
Ìú¸Ëľ³æ (ÖªÃû×÷¼Ò)
Éñ³æ¸¡ÔÆ
- Ó¦Öú: 75 (³õÖÐÉú)
- ½ð±Ò: 5200.6
- É¢½ð: 1114
- ºì»¨: 12
- Ìû×Ó: 6045
- ÔÚÏß: 455.4Сʱ
- ³æºÅ: 2713699
- ×¢²á: 2013-10-10
- ÐÔ±ð: GG
- רҵ: ¸ß·Ö×Ӻϳɻ¯Ñ§
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-12-02 22:17:33
happyСº£: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2013-12-06 15:47:45
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-12-02 22:17:33
happyСº£: ½ð±Ò+2, ¡ï¡ï¡ïºÜÓаïÖú 2013-12-06 15:47:45
|
Ê×ÏÈ£¬±¾Èí¼þ»ùÓÚQuasi-Harmonic DebyeÄ£ÐÍ£¬ÓëÉù×ӯ׼ÆËãºóµÄQHAÄ£ÐÍÆðÔ´ÓÚÏàͬµÄ¹«Ê½¡£ÕâÊÇÓÉÓÚÔÚͳ¼ÆÈÈÁ¦Ñ§ÖУ¬ÁãµãºÍÕñ¶¯×ÔÓÉÄÜÖ»Äܱ»¶¨ÒåΪÉù×ÓÔÚFBZÄڵĻý·Ö¡£ Æä´Î£¬±¾Èí¼þʹÓÃÆäËûµÚÒ»ÐÔÔÀí¼ÆËãµÃµ½µÄE-VÇúÏߺ͵¯ÐÔ²´ËɱÈÀ´ÄâºÏEOS²¢ÇÒ½øÒ»²½ÄâºÏÈÈÁ¦Ñ§ÐÔÄÜ¡£¾ßÌåµÄÊǰÑÉù×ÓÓëÉùËÙ½øÐйØÁª£¬·ÖÀà³É×Ý/ºáÁ½ÖÖÉùËÙ£¬È»ºó×Ý/ºáÉùËÙÓÖ¶ÔÓ¦Á˵¯ÐÔ³£ÊýC11ºÍC12£¨½öÏÞ¸÷ÏòͬÐÔ²ÄÁÏ£¬ÆäÖ»ÓÐÁ½¸öÏ໥¶ÀÁ¢µÄµ¯ÐÔ³£ÊýC11ºÍC12£©£¬´Ó¶øÍê³ÉÁËÉù×ӵĻý·Ö¡£ µÚÈý£¬±¾Èí¼þ¼ÆËãЧÂʷdz£¸ß£¬ÎÞÂÛ¶àô´óµÄÌåϵ£¬Ö»ÒªÓÐE-VÇúÏߣ¬Óв´Ëɱȣ¬¾Í¿ÉÒÔÔÚÒ»ÃëÄڵõ½ÏëÒªµÄÈÈÁ¦Ñ§½á¹û£¬²»Õ¼¿Õ¼ä²»Õ¼Ê±¼ä¡£ µÚËÄ£¬2004Äê×óÓÒ·¢²¼µÄGibbs³ÌÐòʹÓÃFortran 90д³É£¬±¾´Ë·¢ÐеÄʹÓÃbash½Å±¾£¬²»ÐèÒª½øÐбàÒë¡£¾ßÌåµÄʹÓ÷½·¨¿É²Î¿¼DocÖеÄÓû§Êֲᡣ GibbsµÚÒ»°æµÄ·¢²¼ÎÄÏ×£ºM.A.Blanco, E.Francisco, and V.Luana, Comput. Phys. Commu. 158, 57 (2004) GibbsµÚ¶þ°æµÄ·¢²¼ÎÄÏ×£ºA.Otero-de-la-Roza and V. Luana, Comput. Phys. Commu. 182, 1708-1720 (2011) A.Otero-de-la-Roza and V. Luana, Comput. Phys. Commu. 182, 2232-2248 (2011) ÎÄÏ׺ÍÈí¼þ¶¼¸½¼ÓÔÚÁ˸½¼þÖС£ ˳±ãÌáһϸöÈ˵Ĺ۵㣬²»¼ûµÃÕýÈ·£¬»¹Ï£ÍûÓдóÅ£À´²¹³äºÍ˵Ã÷£ºDebyeÄ£ÐÍÌá³öµÄʱ¼äÊǷdz£ÔçµÄ£¬ÖÁÉÙÊÇÔÚÄܹ»¼ÆËãÍêÕûÉù×ÓÆ×֮ǰ¾ÍÒѾ´æÔڵ쬲»ÖªµÀ×îÔçÊÇÔõôʹÓõ쬵«ÊDZȽÏÔçµÄ¼ÆËã·½ÃæµÄÓ¦Ó㬿ÉÒÔ»ØËݵ½1988Ä꣬ÓÉŦԼIBM¹¤×÷µÄMoruzziºÍJanak¼°Î¬Ò²ÄɿƼ¼´óѧµÄSchwarz·¢±íÔÚPhys Rev B, Volume 37, Number 2µÄÂÛÎÄCalculated thermal Properties of Metals¡£²»ÖªµÀÊÇ·ñÊÇ×¢Òâµ½ÁËDebyeÄ£ÐÍÖжԵ¯ÐÔ³£ÊýµÄ¸÷ÏòͬÐÔ½üËÆ£¬×÷ÕßÖ»ÔÚÎÄÕÂÖмÆËãÁËÓë¸÷ÏòͬÐÔ×îÏà½üµÄÁ¢·½½á¹¹µÄ½ðÊôµ¥ÖÊ£¨Á¢·½ÌåϵÖÐÓÐÈý¸öÏ໥¶ÀÁ¢µÄµ¯ÐÔ³£ÊýC11£¬C12ºÍC44£©¡£ºóÀ´ÔÚÉù×ÓɫɢÆ×µÄ¼ÆËã´óÁ¿ÆÕ¼°Ö®Ç°£¬Ò²Óв»ÉÙÈ˽áºÏLMTO¡¢LCAOµÈ¼ÆËã·½·¨£¬ÅäºÏDebyeÄ£ÐͼÆËãÈÈÁ¦Ñ§ÐÔÄܵġ£ÖÁÓÚÏÖÔÚ£¬»ù±¾Ö÷Á÷¶¼ÊÇʹÓÃÉù×ÓɫɢÆ×+QHAµÄ·½·¨ÁË£¬ÔÚQuantum-ESPRESSOÖУ¬ÉõÖÁ¸ø³öÁËÈý½×·Çг²¨µÄ¼ÆË㣨d3.x£©¡£ ÁíÍ⣬ÓÉÓÚºöÂÔÁËÉù×ӵļÆË㣬Ҳ¾ÍͬʱºöÂÔÁ˶¯Á¦Ñ§Îȶ¨ÐԵļìÑ飬±ÈÈçÐ鯵µÄÎÊÌâ¡£´ÓÔʼ¹«Ê½¿ÉÒÔÖªµÀ£¬¼ª²¼Ë¹º¯ÊýÖеÄÁãµãÄܺÍÕñ¶¯×ÔÓÉÄÜÊÇÐèÒª¶ÔÉù×Ó½øÐлý·ÖµÄ£¬¶øÐ鯵µÄ´æÔÚÔò»áÈù«Ê½Ê§È¥¼ÆËãÒâÒå¡£µ«ÊÇDebyeÄ£ÐÍÔò¿ÉÒÔ¡°overcome¡±Õâ¸öÎÊÌ⣬ÔÚÎÒ¸öÈË¿´À´£¬Õâ¾ÍºÃÏñ±È½Ïln(-5)ºÍln(-2)µÄ´óС£¬Ê¹ÓÃln(a)=0.5*2ln(a)=0.5*ln(a^2)È»ºóµÃµ½ln(-5)>ln(-2)Ò»Ñù²»¿¿Æ×¡« ÖÁÓÚE-VµÄȡֵ£¬ÓÉÓÚEOS¶Ô²ÎÊý·Ç³£Ãô¸Ð£¬ËùÒÔȡֵµÄÃܶȺ͹ã¶È¶¼¶Ô×îÖÕ½á¹ûÓÐ×ŷdz£¾Þ´óµÄÓ°Ï죬Èç¹ûÊÇΪÁËÄâºÏÒÑÓеÄʵÑéÊý¾Ý»òÕßQHA¼ÆËãÊý¾Ý£¬»¹ÊDZȽÏÈÝÒ×¶à¿ìºÃÊ¡µÄ×öµ½µÄ¡£×÷ÕßʹÓÃ×Ô¼ºµÄGibbs2£¬ÔÚPhys. Rev. B, 84, 024109 (2011)ÉÏÒ²·¢±íÁËһƪÎÄÕ¡£²»¹ý´ÓÎÒ¸öÈ˹۲ìµÄÀ´¿´£¬³ý·ÇÔ´´ÐԵ쬷ñÔò±È½ÏÉÙ¼ûʹÓø÷½·¨µÄ¸ßˮƽÎÄÕ¡£ ×ÜÖ®£¬ÕâÑùµÄ·½·¨×ܵÄÀ´Ëµ»¹ÊDZȽϿ¼ÑéÈ˵ġ«µ±È»£¬Èç¹û×÷Ϊ¶ÔʵÑéµÄ´ÖÂÔÔ¤²â£¬»¹ÊÇÓв»´íµÄÓ¦Óõġ£ ×îºóһ˵µÄÊÇ£¬DebyeÄ£ÐÍÒ»°ã²»±»¼ÆËãÁìÓòµÄÈ˳ÐÈÏΪµÚÒ»ÐÔÔÀí·½·¨µÄ¡£ ÔÙ²¹³ä¸öµÚÒ»°æµÄGibbs£¬ÕâÑù¾Í´ÓÄâºÏµ½¼ÆËãÆë»îÁË~ ΪÕչ˲¿·ÖWindowsÓû§£¬ÌØ´ËÍÆ³ö±àÒëºÃµÄWindows°æGibbs v1.0³ÌÐò£¬µ«ÊǽöÏÞÓÚ64-bitµÄWindowsÓû§Ê¹Óᣠ|

2Â¥2013-12-01 21:59:02
souledge
ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)
-

ר¼Ò¾Ñé: +174 - 1STÇ¿Ìû: 19
- Ó¦Öú: 303 (´óѧÉú)
- ½ð±Ò: 11306.4
- É¢½ð: 1123
- ºì»¨: 108
- Ìû×Ó: 2814
- ÔÚÏß: 916.1Сʱ
- ³æºÅ: 941486
- ×¢²á: 2010-01-12
- רҵ: ½á¹¹ÌÕ´É
- ¹ÜϽ: µÚÒ»ÐÔÔÀí
¡ï ¡ï ¡ï ¡ï ¡ï
franch: ½ð±Ò+5, º´ÎÀÔ´´¡£¡£¡£ ¼Ó½ð±Ò¡« 2013-12-02 22:18:19
franch: ½ð±Ò+5, º´ÎÀÔ´´¡£¡£¡£ ¼Ó½ð±Ò¡« 2013-12-02 22:18:19
LSµÄ³µÃÕæË¬¡¡Õâ²»ÊÇÎÒдµÄÔÎÄô¡¡ |

3Â¥2013-12-01 22:57:54
happyСº£
гæ (СÓÐÃûÆø)
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 60.3
- É¢½ð: 48
- ºì»¨: 3
- Ìû×Ó: 84
- ÔÚÏß: 88.8Сʱ
- ³æºÅ: 2089926
- ×¢²á: 2012-10-27
- ÐÔ±ð: MM
- רҵ: ¹¦ÄÜÌÕ´É
|
Ì«ÔÞÁË£¬Äã»ØÎÒµÄÌû×ÓÁË£¬ÖªµÀÕâ¸öÈí¼þ¾ÍÊÇ¿´µÄÂ¥ÉÏÌù³öµÄÄãµÄÄǸöÌû×Ó£¬¸½¼þÎÒ¶¼ÏÂÏÂÀ´ÁË£¬µ«Ô´´úÂëÀïÓкܶà´íÎó£¬×Ô¼º¸Ä³ÌÐòµÄÄÜÁ¦Ô¼µÈÓÚ0£¬¸øÀÏʦ¿´ÁËÒ»ÏÂÀÏʦ˵×Ô¼ºÑ§Ò»ÏÂÊÔ×ÅÂýÂý¸ÄÒ»¸Ä%>_<%£¬ÕýÔÚÏë°ì·¨ÄØ£¬ÄãÊÇÓÃÔ´´úÂëÔÚmatlabÖÐÔËÐгöÀ´µÄÂ𣬻¹ÓÐÒ»¸ö°üÀïÓÐgibbs1.0exe³ÌÐò£¬ÄÇÊDZàÒëºÃµÄÂ𣿿ÉÒÔÖ±½ÓÓÃÂð£¿ÓÃʲôÃüÁîÄØ£¿ |
4Â¥2013-12-02 20:16:37
happyСº£
гæ (СÓÐÃûÆø)
- Ó¦Öú: 4 (Ó×¶ùÔ°)
- ½ð±Ò: 60.3
- É¢½ð: 48
- ºì»¨: 3
- Ìû×Ó: 84
- ÔÚÏß: 88.8Сʱ
- ³æºÅ: 2089926
- ×¢²á: 2012-10-27
- ÐÔ±ð: MM
- רҵ: ¹¦ÄÜÌÕ´É
5Â¥2013-12-02 20:17:50
|
ºß |
6Â¥2013-12-11 18:00:36
Tonisam
Òø³æ (СÓÐÃûÆø)
- Ó¦Öú: 22 (СѧÉú)
- ½ð±Ò: 481.2
- É¢½ð: 10
- ºì»¨: 7
- Ìû×Ó: 228
- ÔÚÏß: 76Сʱ
- ³æºÅ: 2432103
- ×¢²á: 2013-04-23
- ÐÔ±ð: GG
- רҵ: ¼¯³ÉµçÂ·ÖÆÔìÓë·â×°
7Â¥2014-12-22 17:47:34
hhq_nole
гæ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 24
- É¢½ð: 96
- Ìû×Ó: 33
- ÔÚÏß: 56.9Сʱ
- ³æºÅ: 3129426
- ×¢²á: 2014-04-11
- רҵ: ½ðÊô½á¹¹²ÄÁÏ
|
ÄãºÃ£¬¿ÉÒÔ´óÖÂ˵˵cmdÔËÐÐgibbsµÄ·½·¨Ã´£¬»òÕ߸æÖªÒ»Ï¸ÃËÑЩʲô¹Ø¼ü×Ö£¬ÊäÈëÎļþ²î²»¶àÃ÷°×ÁË£¬µ«ÊÔÁ˺þÃÒ²²»ÖªµÀÔõô´ò¿ªgibbs£¬Âé·³ÄãÁË¡£ ·¢×ÔСľ³æIOS¿Í»§¶Ë |
8Â¥2017-11-30 19:26:39














»Ø¸´´ËÂ¥
LSµÄ³µÃÕæË¬¡¡Õâ²»ÊÇÎÒдµÄÔÎÄô¡¡