| ²é¿´: 4257 | »Ø¸´: 21 | |||
WDD880227ľ³æ (ÕýʽдÊÖ)
|
[ÇóÖú]
ÈýÖÖcharge densityµÄÇø±ð£¿
|
||
|
partial charge density , spin charge charge density, differential charge density ÕâÈýÖÖcharge densityÓÐÊ²Ã´Çø±ðÄØ£¿ |
» ²ÂÄãϲ»¶
Çóµ÷¼Á
ÒѾÓÐ3È˻ظ´
265Çóµ÷¼Á
ÒѾÓÐ4È˻ظ´
085700×ÊÔ´Óë»·¾³308Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á
ÒѾÓÐ12È˻ظ´
286·ÖÈ˹¤ÖÇÄÜרҵÇëÇóµ÷¼ÁÔ¸Òâ¿ç¿¼£¡
ÒѾÓÐ3È˻ظ´
329Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
ÉêÇë»Ø¸åÑÓÆÚÒ»¸öÔ£¬±à¼Í¬ÒâÁË¡£µ«ÏµÍ³ÉϵÄʱ¼äû±ä£¬¸ø±à¼ÓÖдÓʼþÁË£¬Ã»»Ø¸´
ÒѾÓÐ4È˻ظ´
²ÄÁÏѧ˶318Çóµ÷¼Á
ÒѾÓÐ5È˻ظ´
Ò»Ö¾Ô¸Öйúº£Ñó´óѧ£¬ÉúÎïѧ£¬301·Ö£¬Çóµ÷¼Á
ÒѾÓÐ6È˻ظ´
081700»¯¹¤Ñ§Ë¶µ÷¼Á
ÒѾÓÐ3È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
¹ØÓÚborn effective charge
ÒѾÓÐ58È˻ظ´
chargeµÄÒâÒå ¸ß·ÖÇó½â
ÒѾÓÐ5È˻ظ´
¡¾ÇóÖú³É¹¦¡¿BRMIX:very serious problems the old and the new charge density
ÒѾÓÐ22È˻ظ´
ÇëÎÊÏÂÈýÖÖ²»Í¬¹èÔ´£¨°×Ì¿ºÚ£¬TEOSºÍ¹èÈܽº£¨JN40£©£©ÐÔÖʺÍÐÎ̬ÓÐÊ²Ã´Çø±ð
ÒѾÓÐ9È˻ظ´
ÓÐËʹÓùýCDA£¨charge decomposition analysis£©
ÒѾÓÐ9È˻ظ´
ÇëÎÊsiesta¼ÆËãBornChargeʱΪʲôÊä³öµÄÕÅÁ¿²»Âú×ã¶Ô³ÆÐÔÒªÇóÄØ£¿Ð»Ð»
ÒѾÓÐ15È˻ظ´
Çë½ÌEHA101¡¢EHA105¡¢PMP90ÈýÖÖÅ©¸Ë¾úµÄÇø±ð
ÒѾÓÐ4È˻ظ´
¡¾ÇóÖú¡¿vasp¼ÆËãPartial Charge£¬ÄÜ´ø½»²æµÄÈçºÎÈ·¶¨IBAND£¿
ÒѾÓÐ13È˻ظ´
¡¾sobereva¸öÈËÎ¿µç×Ó¶¨ÓòÐÔµÄͼÐηÖÎö
ÒѾÓÐ56È˻ظ´
¡¾ÖصãÌÖÂÛ¡¿Ò»¸öÑõ¿Õλ±íÃæchargeÊDz»ÊÇÒªÉèΪ2£¨²ÎÓëÌÖÂÛ¾ÍÓлú»áӮȡ´óÀñ°ü£©
ÒѾÓÐ27È˻ظ´

lbing9002
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 21 (СѧÉú)
- ½ð±Ò: 2197.6
- É¢½ð: 42
- ºì»¨: 1
- Ìû×Ó: 471
- ÔÚÏß: 138Сʱ
- ³æºÅ: 1038678
- ×¢²á: 2010-06-09
- ÐÔ±ð: GG
- רҵ: ¼ÆËã»ú¿ÆÑ§
¡¾´ð°¸¡¿Ó¦Öú»ØÌû
¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
WDD880227: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ¶àлÄúµÄÖ¸µ¼~~~ 2012-06-21 13:54:14
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
WDD880227: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú, ¶àлÄúµÄÖ¸µ¼~~~ 2012-06-21 13:54:14
|
µÚÒ»¸öÊÇ·Ö²¨Ì¬Ãܶȣ¬Ò²¾ÍÊÇs p dµÈ¹ìµÀµÄ̬Ãܶȡ£ µÚ¶þ¸öÊÇ×ÔÐý̬Ãܶȣ¬Ò²¾ÍÊÇ×ÔÐýÏòÉϺÍÏòϵķֱðµÄ̬Ãܶȡ£ ×îºóÒ»¸öÊDzî·ÖµçºÉÃܶȣ¬½«»¯ºÏÎïµçºÉÃܶȼõÈ¥Ô×ӵĵçºÉÃܶȣ¬Äܹ»¿´³öµçºÉ×ªÒÆÇé¿ö¡£ ×îºóÒ»¸öÊÇʵ¿Õ¼äµÄµçºÉÃܶȡ£ |

9Â¥2012-06-21 11:50:58
lbing9002
ľ³æ (ÕýʽдÊÖ)
- Ó¦Öú: 21 (СѧÉú)
- ½ð±Ò: 2197.6
- É¢½ð: 42
- ºì»¨: 1
- Ìû×Ó: 471
- ÔÚÏß: 138Сʱ
- ³æºÅ: 1038678
- ×¢²á: 2010-06-09
- ÐÔ±ð: GG
- רҵ: ¼ÆËã»ú¿ÆÑ§

14Â¥2012-06-21 16:26:29
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

15Â¥2012-06-21 16:34:21
huangll99
ľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 43 (СѧÉú)
- ½ð±Ò: 775.9
- É¢½ð: 2040
- ºì»¨: 20
- ɳ·¢: 8
- Ìû×Ó: 4051
- ÔÚÏß: 1447.4Сʱ
- ³æºÅ: 1521828
- ×¢²á: 2011-12-03
- ÐÔ±ð: GG
- רҵ: ¼ÆËã»úÈí¼þ
2Â¥2012-06-21 09:52:02
WDD880227
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 25 (СѧÉú)
- ¹ó±ö: 0.098
- ½ð±Ò: 1348.5
- É¢½ð: 194
- ºì»¨: 16
- Ìû×Ó: 761
- ÔÚÏß: 371.6Сʱ
- ³æºÅ: 1129580
- ×¢²á: 2010-10-22
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

3Â¥2012-06-21 09:54:06
WDD880227
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 25 (СѧÉú)
- ¹ó±ö: 0.098
- ½ð±Ò: 1348.5
- É¢½ð: 194
- ºì»¨: 16
- Ìû×Ó: 761
- ÔÚÏß: 371.6Сʱ
- ³æºÅ: 1129580
- ×¢²á: 2010-10-22
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

4Â¥2012-06-21 09:57:59
huangll99
ľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 43 (СѧÉú)
- ½ð±Ò: 775.9
- É¢½ð: 2040
- ºì»¨: 20
- ɳ·¢: 8
- Ìû×Ó: 4051
- ÔÚÏß: 1447.4Сʱ
- ³æºÅ: 1521828
- ×¢²á: 2011-12-03
- ÐÔ±ð: GG
- רҵ: ¼ÆËã»úÈí¼þ
|
Òý£ºFor spinpolarized calculations, two sets of data can be found in the CHGCAR file. The first set contains the total charge density (spin up plus spin down), the second one the magnetization density (spin up minus spin down). For non collinear calculations the CHGCAR file contains the total charge density and the magnetisation density in the x, y and z direction in this order. spin charge density ÊDz»ÊÇÖ¸µÄ×ÔÐýΪÉÏ»òΪϵĵç×ÓµÄÃܶȷֲ¼°¡ ÁíÍâÂé·³WDD°æÖ÷¸ø½âÊÍһϲî·ÖµçºÉÃܶȣ¬Ò»Ö±±È½ÏÒÉ»ó |
5Â¥2012-06-21 10:41:42
WDD880227
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 25 (СѧÉú)
- ¹ó±ö: 0.098
- ½ð±Ò: 1348.5
- É¢½ð: 194
- ºì»¨: 16
- Ìû×Ó: 761
- ÔÚÏß: 371.6Сʱ
- ³æºÅ: 1129580
- ×¢²á: 2010-10-22
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

6Â¥2012-06-21 10:54:37
WDD880227
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 25 (СѧÉú)
- ¹ó±ö: 0.098
- ½ð±Ò: 1348.5
- É¢½ð: 194
- ºì»¨: 16
- Ìû×Ó: 761
- ÔÚÏß: 371.6Сʱ
- ³æºÅ: 1129580
- ×¢²á: 2010-10-22
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

7Â¥2012-06-21 10:57:07
huangll99
ľ³æ (Ö°Òµ×÷¼Ò)
- Ó¦Öú: 43 (СѧÉú)
- ½ð±Ò: 775.9
- É¢½ð: 2040
- ºì»¨: 20
- ɳ·¢: 8
- Ìû×Ó: 4051
- ÔÚÏß: 1447.4Сʱ
- ³æºÅ: 1521828
- ×¢²á: 2011-12-03
- ÐÔ±ð: GG
- רҵ: ¼ÆËã»úÈí¼þ
8Â¥2012-06-21 11:04:32
WDD880227
ľ³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 1
- Ó¦Öú: 25 (СѧÉú)
- ¹ó±ö: 0.098
- ½ð±Ò: 1348.5
- É¢½ð: 194
- ºì»¨: 16
- Ìû×Ó: 761
- ÔÚÏß: 371.6Сʱ
- ³æºÅ: 1129580
- ×¢²á: 2010-10-22
- ÐÔ±ð: MM
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ

10Â¥2012-06-21 13:54:49













»Ø¸´´ËÂ¥
ÎïÀíÒâÒ廹ÊÇÓе쬲¢ÇÒ°ÑÕâ¸ö²î·ÖµÄ¸ÅÄîÀ©Õ¹Ò»Ï£¬¿ÉÒÔ±íÏֵĶ«Î÷²»ÉÙ¡£Ëµ°×ÁË£¬ÔÚÒ»°ãµÄ²î·ÖÖУ¬¾ÍÊǼÙÏëÒ»¸ö¶«Î÷Éú³Éʱ£¬ÔõÑù´Ó×ÔȻ̬µÄµç×ÓÇ¨ÒÆ³É³É¼ü̬µç×Óß¡£ÕâÊǽüÀ´³¢ÊÔ°ÑÕâ¸ö¸ÅÄîÀ©Õ¹µ½²ôÔÓ¹ý³ÌÖеõ½µÄ3DµÄ²î·Öͼ£¬¿´ÆðÀ´ÂùƯÁÁ£¬ÊÇ·ñºÏÀí¾ÍÁíһ˵ÁË£¬¹þ¹þ¡«
WDD880227
O(¡É_¡É)O¹þ¹þ~