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½ð³æ (СÓÐÃûÆø)


[½»Á÷] partial chargedensity

¸÷λǰ±²£¬´ó¼ÒºÃ¡£
  ÎÒ×î½üÏëËãCu2SnSe3µÄpartial chargedensity.¿´VASP˵Ã÷ÊéÉÏ˵Óà Band decomposed chargedensity ÄÜËã £¬ÎÒ³¢ÊÔÁËÏ¡£µ«ÓÐÒ»µã²»Ã÷°×£¬±ÈÈç˵ÎÄÏ×ÉÏ˵The VBM is set to be 0.²»ÖªµÀÊÇÔõôÉèÖõġ£Çë»áµÄ½øÀ´½»Á÷Ï¡£Ð»Ð»ÁË¡£
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½ð³æ (СÓÐÃûÆø)


ÇëÖªµÀµÄǰ±²ÃǶà¶àÖ¸½Ì£¬Ð»Ð»ÁË
2Â¥2013-12-05 15:34:06
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½ð³æ (СÓÐÃûÆø)


¡ï
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ͬÎÊ£¬²»¾ÍÊÇÒ»¸ö²ÎÊýÉ趨Â𣿣¡
3Â¥2013-12-05 16:35:05
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¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2013-12-06 10:51:52
?????? band decomposed analysis ??? STM ??
http://valenhou.blog.edu.cn/2005/133247.html

band decomposed
LPARD = T
LSEPK = T
LSEPB = T
KPUSE = 1 2 3 4 5 6 7
IBAND = 600 601 602 603 604
?????????o??????W????

STM simulation
LPARD = .TRUE.
EINT  = -2.0
NBMOD = -3

?@??????v???
????? NBMOD = -3
?t EINT ???o???????
VASP ????e??~?? fermil level ?? EINT ???????????????e??

???????? NBMOD = -2
?t EINT ??o???????
?@???????????????e????????c????
????????? OUTCAR ?????????o??
???????? NBMOD = -2  (?????o~?A?O???? NBMOD = -2)
EINT ?s??o???????
?t VASP ?????????????O?? 0

?????????????? STM simulation
??????? OUTCAR ???????????????????????????
Selected energy range (EINT)  x.xxx   y.yyy
4Â¥2013-12-06 01:30:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
4Â¥: Originally posted by jpchou at 2013-12-06 01:30:30
ÄãÏë×ö band decomposed analysis ߀ÊÇ STM ??
http://valenhou.blog.edu.cn/2005/133247.html

band decomposed
LPARD = T
LSEPK = T
LSEPB = T
KPUSE = 1 2 3 4 5 6 7
IBAND = 600 601 602 603 604
Ô”Çé ...

ºÜ¸ÐлÄúµÄ»Ø¸´¡£ÎÒÊÇ¿´ËµÃ÷ÊéÉÏÄÜ×öband decomposed chargedensity. ½áºÏÎÄÏ×Éϵģ¬Ö÷ÒªÊÇ·ÖÎö·ÑÃ×Ãæ¸½½üµÄµ¼´øºÍ¼Û´øÊÇÓÉÄÄЩԭ×Ó¹±Ï׵ġ£Ö®Ç°Ã»Ëã¹ý£¬²»È·¶¨ËãµÄ¶Ô²»¶Ô¡£ÎÒÊÇ´ÓOUTCAR¶ÁµÄFermi energy£¬È»ºóÈ¡µÄÕâ¸öÖµ¼õÈ¥0.2eVµ½Õâ¸öÖµµÃÄÜÁ¿·¶Î§£º  EINT=2.892428   3.092428¡£µ«ÊÇ¿´ÎÄÏ×É϶¼ÊǰѼ۴ø¶¥È¡Îª0£¬È»ºóËãÄÜÁ¿Çø¼ä¶¼ÊǸºµÄ£¬±ÈÈç-0.2--- -0.1.ÕâÀï°Ñ¼Û´ø¶¥ÉèΪ0 ºÍÎÒËãµÄÔÚ·ÑÃ×Ãæ¸½½üȡֵ£¬ÊÇÒ»»ØÊÂÂð£¿
5Â¥2013-12-06 10:43:27
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¡ï ¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+3, ллָµ¼ 2013-12-09 19:06:34
Ò»˜ÓµÄ
»ØÏëһϠFermi level (Fermi energy) µÄ¶¨Áx
ëŠ×Ó³ö¬F™CÂÊžé0 µÄ level
Ò²¾ÍÊÇÔÚ Fermi energy ÉÏÊÇ›]ÓÐÈκÎÔ­×ÓØ•«I
ÔÚ Fermi energy µ½ VBM ~ Ò²ÊÇ›]ÓÐÈκΖ|–|
ËùÒÔ~¼ÙÔO VBM = -0.1 £¬ Fermi energy =0
Ó‹Ëã -0.5 ~ -0.1 ¸ú -0.5 ~ 0
½Y¹ûÊÇÒ»˜ÓµÄ
6Â¥2013-12-06 14:42:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
6Â¥: Originally posted by jpchou at 2013-12-06 14:42:43
Ò»˜ÓµÄ
»ØÏëһϠFermi level (Fermi energy) µÄ¶¨Áx
ëŠ×Ó³ö¬F™CÂÊžé0 µÄ level
Ò²¾ÍÊÇÔÚ Fermi energy ÉÏÊÇ›]ÓÐÈκÎÔ­×ÓØ•«I
ÔÚ Fermi energy µ½ VBM ~ Ò²ÊÇ›]ÓÐÈκΖ|–|
ËùÒÔ~¼ÙÔO VBM = -0.1 £¬ Fermi ener ...

лл»Ø¸´¡£ÄÇÄã°ïÎÒ¿´¿´ÎÒÉèÖõÄINCAR²ÎÊýºÏÀíÂð£¿ÏëËãband decomposed chargedensity
SYSTEM=Cu2SnInSe3
ENCUT=400
ISTART=1
ICHARG=2
ISMEAR=-5
PREC=low
#ISPIN=2
#IBRION=2
#POTIM=0.2
#ISIF=3
NELM=200
#NSW=200
LORBIT=11
#LDAU=.TRUE.
#LDAUL=-1  2 2 -1
#LDAUU=0.5 4 4 0.5
#LDAUJ=0  1  1  0
#LAECHG=.TRUE.
LPARD=.TRUE.
EINT=2.892428 3.092428
ÆäÖУ¬3.092428ÊÇ·ÑÃ×Äܼ¶´¦µÄÄÜÁ¿¡£
7Â¥2013-12-06 16:12:48
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
6Â¥: Originally posted by jpchou at 2013-12-06 14:42:43
Ò»˜ÓµÄ
»ØÏëһϠFermi level (Fermi energy) µÄ¶¨Áx
ëŠ×Ó³ö¬F™CÂÊžé0 µÄ level
Ò²¾ÍÊÇÔÚ Fermi energy ÉÏÊÇ›]ÓÐÈκÎÔ­×ÓØ•«I
ÔÚ Fermi energy µ½ VBM ~ Ò²ÊÇ›]ÓÐÈκΖ|–|
ËùÒÔ~¼ÙÔO VBM = -0.1 £¬ Fermi ener ...

»¹ÏëÇë½ÌÏ£¬ÎÄÏ×Àïupper valance charge densities ÊÇ˵µÄËãµÄ¿¿½ü·ÑÃ×Äܼ¶µÄµçºÉÃܶÈÂð£¿deep valance band ÊÇʲôÒâË¼ÄØ£¿Ð»Ð»
8Â¥2013-12-06 16:34:44
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¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
???????:
7?: Originally posted by anewtry at 2013-12-06 16:12:48
§Ý§Ý??????????????????????INCAR??????????????band decomposed chargedensity
SYSTEM=Cu2SnInSe3
ENCUT=400
ISTART=1
ICHARG=2
ISMEAR=-5
PREC=low
#ISPIN=2
#IBRION=2
#POTIM=0.2
#ISIF=3
NE ...

?????????????

???^?????
????N????g??
NBMOD = -3
EINT = -0.2
?@?N????~
??????^??????
9Â¥2013-12-06 17:38:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
ÒýÓûØÌû:
8Â¥: Originally posted by anewtry at 2013-12-06 16:34:44
»¹ÏëÇë½ÌÏ£¬ÎÄÏ×Àïupper valance charge densities ÊÇ˵µÄËãµÄ¿¿½ü·ÑÃ×Äܼ¶µÄµçºÉÃܶÈÂð£¿deep valance band ÊÇʲôÒâË¼ÄØ£¿Ð»Ð»...

²»ÖªµÀ
Òª¿´µ½ÎÄ«I²Å¿ÉÄÜÁ˽âËüÖ¸µÄ"upper" and "deep"
ÊÇÔõ˜Ó‚€ upper deep ·¨
10Â¥2013-12-06 17:40:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


???????:
9?: Originally posted by jpchou at 2013-12-06 17:38:56
?????????????

???^?????
????N????g??
NBMOD = -3
EINT = -0.2
?@?N????~
??????^??????...

????????????????§Ý§Ý????????????????????????????
11Â¥2013-12-07 10:46:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
10Â¥: Originally posted by jpchou at 2013-12-06 17:40:05
²»ÖªµÀ
Òª¿´µ½ÎÄ«I²Å¿ÉÄÜÁ˽âËüÖ¸µÄ"upper" and "deep"
ÊÇÔõ˜Ó‚€ upper deep ·¨...

DOI: 10.1103/PhysRevB.86.155201
Õâ¸öÊÇÎÄÏ×µÄDOIºÅ£¬ÄúÄÜ¿´¿´Âð£¿
12Â¥2013-12-07 10:49:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
?????????¨©I
?????X????????? upper or deep valence band
????????????f??
????? VBM (valence band maximum)
upper valence band ?????????????????
????"?^??"?? band
?????deeper ??????^????????????^ deeper ???? -4 ~ -8 eV below VBM
?§Ø??x?? deeper ?????????~???????? deep ?????????@????????(??????)

?P? upper valence band
???????? page 7 ?? 2. Conductive network ????¦Å?????
Here we look into the details of partial charge density distribution in different energy regions of the upper VB for Cu2SnX3 (X = Se, S) systems.
??????¦Î??_????D?f????~????? Figure 9
????o????????
0~ -0.1 eV
-0.1 ~ -0.2 eV
-0.2 ~ -0.3 eV
?@§»~????????? "upper"
???§Ø? upper ? ????????
??~~~~ upper ........ ?????????o??~???@?????????f??
13Â¥2013-12-07 17:25:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
13Â¥: Originally posted by jpchou at 2013-12-07 17:25:45
ÉÔ¿´ÁËÒ»ÏÂÎÄ«I
ÎҵĸÐÓXÊǃÈÎÄÌáµ½µÄ upper or deep valence band
Ö»ÊÇÒ»‚€Ä£ºýµÄÕf·¨
ÏàŒ¦ì¶ VBM (valence band maximum)
upper valence band ¾ÍÊǸú×ÖÃæÉÏÒâ˼һ˜Ó
Ö»ÊÇÖ¸"Ý^¸ß"µÄ band
ͬÀí£¬ ...

ллÄúµÄÈÈÐİïÖú¡£ÎÒ»¹ÓÐÒ»µã²»Ã÷°×£¬¾ÍÊÇÏëËãÄÜÁ¿·¶Î§-0.1 ~ -0.2 eVʱ£¬EINTÓ¦¸ÃÔõôÉèÖÃÄØ£¿ÕâʱºÃÏñÉèÖÃVBM=0¾ÍÊDZØÐëµÄÁË
14Â¥2013-12-07 20:12:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
fzx2008: ½ð±Ò+2, ллָµ¼ 2013-12-09 19:08:42
ÒýÓûØÌû:
14Â¥: Originally posted by anewtry at 2013-12-07 20:12:16
ллÄúµÄÈÈÐİïÖú¡£ÎÒ»¹ÓÐÒ»µã²»Ã÷°×£¬¾ÍÊÇÏëËãÄÜÁ¿·¶Î§-0.1 ~ -0.2 eVʱ£¬EINTÓ¦¸ÃÔõôÉèÖÃÄØ£¿ÕâʱºÃÏñÉèÖÃVBM=0¾ÍÊDZØÐëµÄÁË...

ÈôÄãÏëÓà NBMOD = -2
„t EINT Òª½oƒÉ‚€”µ×Ö
ß@ƒÉ‚€”µ×Ö¾ÍÊÇÄÜÁ¿·e·ÖµÄÏÂÏÞÅcÉÏÏÞ
ÄÜÁ¿ÒªŒ¦ÕÕ OUTCAR ƒÈµÄÄÜÁ¿È¥½o¶¨
ÈôÊÇÓÃÁË NBMOD = -2  (Èô²»½o~îAÔO¾ÍÊÇ NBMOD = -2)
EINT …sÖ»½oÒ»‚€”µ×Ö
„t VASP •þ×Ô„Ó°ÑÁíÒ»‚€ÖµÔOžé 0


ÒÔÉÏ
ËùÒÔÈç¹ûÄãÒªËã -0.1 ~ -0.2
¼ÙÈçÄãµÄ fermi energy = Ef
ÄÇ EINT ¾Í½o EINT = Ef-0.1  Ef-0.2
15Â¥2013-12-07 20:28:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ллÄúµÄÄÍÐĽâ´ð¡£ÈÝÎÒÔÙÎÊÒ»¸öÎÊÌâ¹þ:¿´ËµÃ÷ÊéÉÏ˵¿ÉÒÔÑ¡ÔñÌØ¶¨µÄ¼¸¸öKµãÀ´Ë㣬µ«ÎÒÊǰ´È«²¿KµãÀ´ËãµÄ¡£²»ÖªµÀʲôʱºò±ØÐëµÄÑ¡ÔñÓÃÄöKµãËãµÄÇé¿öѽ£¿¶øÇÒÄÄЩKµãÓ¦¸ÃÔõôѡÔñÄØ£¿²»Ê¤¸Ð¼¤¡£
16Â¥2013-12-09 15:21:06
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anewtry: ½ð±Ò+3, ºÜ¸Ðл£¬ºÜÓаïÖú 2013-12-09 22:10:09
ÒýÓûØÌû:
16Â¥: Originally posted by anewtry at 2013-12-09 15:21:06
ллÄúµÄÄÍÐĽâ´ð¡£ÈÝÎÒÔÙÎÊÒ»¸öÎÊÌâ¹þ:¿´ËµÃ÷ÊéÉÏ˵¿ÉÒÔÑ¡ÔñÌØ¶¨µÄ¼¸¸öKµãÀ´Ë㣬µ«ÎÒÊǰ´È«²¿KµãÀ´ËãµÄ¡£²»ÖªµÀʲôʱºò±ØÐëµÄÑ¡ÔñÓÃÄöKµãËãµÄÇé¿öѽ£¿¶øÇÒÄÄЩKµãÓ¦¸ÃÔõôѡÔñÄØ£¿²»Ê¤¸Ð¼¤¡£

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    ÄãÊÇÒª†–
    ÔÚʲüNÇé›rÏÂ~•þÓõ½~ßx“ñÌØ¶¨KücÓ‹Ëã
    Êdž–ß@‚€‹ß???
17Â¥2013-12-09 19:55:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
17Â¥: Originally posted by jpchou at 2013-12-09 19:55:45
²»ÖªµÀʲôʱºò ±ØÐë µÄ  Ñ¡Ôñ ÓÃÄöKµã  Ëã   µÄÇé¿öѽ£¿

> ²»ÊǺÜÇå³þÄãÔÚ†–ʲüN
    ÄãÊÇÒª†–
    ÔÚʲüNÇé›rÏÂ~•þÓõ½~ßx“ñÌØ¶¨KücÓ‹Ëã
    Êdž–ß@‚€‹ß???...

àÅ£¬¾ÍÊÇÕâ¸öÎÊÌâ
18Â¥2013-12-09 20:18:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-12-09 21:43:05
ʲüN•rºò.......................¾Í...................... ÐèÒªµÄ•rºò...............


................. ²»ºÃЦ.........

ÎÒ߀տÊÇ›]ÓÐÓÃß^ decompose k-point
ÎÒ²Â~»ØÓõ½µÄ•r™C
‘ªÔ“~~~~~ÊÇÔÚ×ö fermi surface °É~~
ß@ÊÇÎҵIJœy.....
19Â¥2013-12-09 20:44:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

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½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
19Â¥: Originally posted by jpchou at 2013-12-09 20:44:12
ʲüN•rºò.......................¾Í...................... ÐèÒªµÄ•rºò...............


................. ²»ºÃЦ.........

ÎÒ߀տÊÇ›]ÓÐÓÃß^ decompose k-point
ÎÒ²Â~»ØÓõ½µÄ•r™C
‘ªÔ“~~~~~ÊÇÔÚ×ö fer ...

Õâ¾ÍÊÇ˵һ°ã¼ÆËã²»ÐèÒªÖ¸¶¨KµãÊǰÉ
20Â¥2013-12-09 22:08:45
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
¡ï ¡ï ¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
franch: ½ð±Ò+2, лл»ØÌû½»Á÷ 2013-12-16 21:42:47
???????:
20?: Originally posted by anewtry at 2013-12-09 22:08:45
??????????????????K?????...

??....
??.........
???.... ??????@?N?f??~

??f....
"???"???????????? decompose band ........

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

21Â¥2013-12-09 22:17:53
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

anewtry

½ð³æ (СÓÐÃûÆø)


Ëͺ컨һ¶ä
???????:
21?: Originally posted by jpchou at 2013-12-09 22:17:53
??....
??.........
???.... ??????@?N?f??~

??f....
"???"???????????? decompose band ...........

??????¨À????????????????????????????
?????????????§Ó??????????????
22Â¥2013-12-10 08:51:58
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ anewtry µÄÖ÷Ìâ¸üÐÂ
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[¿¼ÑÐ] ²ÄÁϵ÷¼Á +6 Ò»ÑùYWY 2026-04-05 6/300 2026-04-05 20:30 by ÄϺ½~ÍòÀÏʦ
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