²é¿´: 15857  |  »Ø¸´: 314

ÉËÐÄ´º²Ý

Í­³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
Â¥Ö÷£ºÎÒÉϸöÎÊÌâ½â¾öÁË£¬Ö»ÊÇKµã0.375д³ÉÁË0.325.¡£¡£‡å

ÎÒÏÖÔÚÔÚËãZnOÏËп¿ó½á¹¹£¬¾­²éѯÆäÔ­À´µÄ¿Õ¼äȺΪP63mc£¬µ«ÔÚÓÃphonopy×öÉù×ÓÆ×ʱËü˵¿Õ¼äȺΪSpacegroup:  Ccm2_1 (36)

²»ÖªµÀΪʲô°¥¡£¡£

POSCARÕâÑùдµÄ
ZnO wurzite
3.25   
   1       0.000000000       0.000000000   
   0.5       0.8660254038       0.000000000
   0.000000000       0.000000000       1.6
2  2
Direct
0.66670000    0.66660000    0.00000000   
0.33330000    0.33330000    0.50000000   
0.66670000    0.66660000    0.38250000
0.33330000    0.33330000    0.88250000

ÁíÍ⣬¿´µ½ÄãÃÇÕýÔÚÌÖÂÛÔ­×ÓÊÜÁ¦µÄÇé¿ö£¬¶ÔÌåÀ´½²¶à´ó±È½ÏºÏÊÊÄØ£¿ÏÂÃæÊÇZnOʵÑé¾§¸ñ³£Êý¾²Ì¬¼ÆËãµÃµ½µÄÁ¦
POSITION                                       TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
      3.25000      1.87620      0.00000        -0.001365      0.000788      0.039364
      1.62484      0.93810      2.60000         0.001365     -0.000788      0.039364
      3.25000      1.87620      1.98900        -0.001446      0.000835     -0.039364
      1.62484      0.93810      4.58900         0.001446     -0.000835     -0.039364
ÇÒϲÇÒÓÇ£¬ÇÒ¸èÇÒÐÐ
281Â¥2014-04-08 11:48:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
281Â¥: Originally posted by ÉËÐÄ´º²Ý at 2014-04-08 11:48:22
Â¥Ö÷£ºÎÒÉϸöÎÊÌâ½â¾öÁË£¬Ö»ÊÇKµã0.375д³ÉÁË0.325.¡£¡£‡å

ÎÒÏÖÔÚÔÚËãZnOÏËп¿ó½á¹¹£¬¾­²éѯÆäÔ­À´µÄ¿Õ¼äȺΪP63mc£¬µ«ÔÚÓÃphonopy×öÉù×ÓÆ×ʱËü˵¿Õ¼äȺΪSpacegroup:  Ccm2_1 (36)

²»ÖªµÀΪʲô°¥¡£¡£

PO ...

ÄãÔÚÖ´ÐÐphonopyµÄʱºò£¬¼ÓÈë²ÎÊý--tolerance=0.01 ¾Í¿ÉÒÔÁË¡£ phonopy --tolerance=0.01
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
282Â¥2014-04-08 12:32:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÉËÐÄ´º²Ý

Í­³æ (³õÈëÎÄ̳)

ÒýÓûØÌû:
282Â¥: Originally posted by gavinliu7390 at 2014-04-08 12:32:22
ÄãÔÚÖ´ÐÐphonopyµÄʱºò£¬¼ÓÈë²ÎÊý--tolerance=0.01 ¾Í¿ÉÒÔÁË¡£ phonopy --tolerance=0.01...

ÕæµÄ£¬Ð»Ð»~
ÇÒϲÇÒÓÇ£¬ÇÒ¸èÇÒÐÐ
283Â¥2014-04-09 11:25:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÉËÐÄ´º²Ý

Í­³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
×î½üÔÚ×öDFPT¼ÆË㣬ͻȻ¾õµÃVASPµÄDFPT¼ÆËãºÍ³¬°û·¨´óͬСÒ죬²»ÖªµÀµ½µ×ÄǸö²ÎÊý¸ø³öÁËDFPT¼ÆËã·½·¨¡£ÊÇIBRIONô£¿»¹ÊÇ˵³¬°û·¨²»ÄܼÆËãbornÓÐЧµçºÉ£¬ËùÒÔÖ»ÒªLEPSILON=TRUE¾ÍÊÇDFPT¼ÆË㣿
ÇÒϲÇÒÓÇ£¬ÇÒ¸èÇÒÐÐ
284Â¥2014-04-12 14:39:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
284Â¥: Originally posted by ÉËÐÄ´º²Ý at 2014-04-12 14:39:15
×î½üÔÚ×öDFPT¼ÆË㣬ͻȻ¾õµÃVASPµÄDFPT¼ÆËãºÍ³¬°û·¨´óͬСÒ죬²»ÖªµÀµ½µ×ÄǸö²ÎÊý¸ø³öÁËDFPT¼ÆËã·½·¨¡£ÊÇIBRIONô£¿»¹ÊÇ˵³¬°û·¨²»ÄܼÆËãbornÓÐЧµçºÉ£¬ËùÒÔÖ»ÒªLEPSILON=TRUE¾ÍÊÇDFPT¼ÆË㣿

ÇógammaµãµÄƵÂÊÓõÄÊÇDFPT¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
285Â¥2014-04-13 08:27:19
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

csuliutao

Òø³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÇëÎÊÂ¥Ö÷£¬×Ô¼ºÐ´·ÇÖ±½ÇµÄ×ø±êÌåϵµÄ¾§Ê¸Ôõôд£¿
286Â¥2014-04-18 14:09:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
286Â¥: Originally posted by csuliutao at 2014-04-18 14:09:12
ÇëÎÊÂ¥Ö÷£¬×Ô¼ºÐ´·ÇÖ±½ÇµÄ×ø±êÌåϵµÄ¾§Ê¸Ôõôд£¿

²»Ã÷°×¡£
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
287Â¥2014-04-19 12:37:13
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÉËÐÄ´º²Ý

Í­³æ (³õÈëÎÄ̳)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÔÚ¼¯ÈºÉÏÔËÐÐÑõ»¯ÂÁµÄ¼ÆËã×Ü»á³öÏÖÏÂÃæµÄ×´¿ö£¨OUTCARÎļþ£©

vasp.5.2.2 15Apr09 complex
executed on             LinuxIFC date 2014.04.23  11:28:19
running on   36 nodes
distr:  one band on    1 nodes,   36 groups


--------------------------------------------------------------------------------------------------------


INCAR:
POTCAR:    PAW Al 17Apr2000
POTCAR:    0.30000000E+01  0.29867998E+01  0.2947
this version requires full pseudpotential  generation information



ÕâÊÇɶÇé¿ö£¿
ÇÒϲÇÒÓÇ£¬ÇÒ¸èÇÒÐÐ
288Â¥2014-04-23 11:36:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gavinliu7390

ľ³æ (ÖøÃûдÊÖ)

Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
288Â¥: Originally posted by ÉËÐÄ´º²Ý at 2014-04-23 11:36:44
ÔÚ¼¯ÈºÉÏÔËÐÐÑõ»¯ÂÁµÄ¼ÆËã×Ü»á³öÏÖÏÂÃæµÄ×´¿ö£¨OUTCARÎļþ£©

vasp.5.2.2 15Apr09 complex
executed on             LinuxIFC date 2014.04.23  11:28:19
running on   36 nodes
distr:  one band on    1  ...

POTCAR ÓÐÎÊÌâ
ÕæÀíÊÇÒ»µãµã½Ó½üµÄ£¡
289Â¥2014-04-23 23:04:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

¿ûcc_

ľ³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÇëÎÊһϣ¬Ò»°ãÀ´Ëµ£¬Ëæ×ÅÌåϵԭ×ÓÊýµÄÔö¼Ó£¬ vaspµÄ¼ÆËãÁ¿ÊÇÔõô±ä»¯µÄÂ𣿿ÉÒÔÔõô¹ÀËãÄØ£¿
лл~~~
290Â¥2014-06-20 11:55:56
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ gavinliu7390 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 286·ÖÈ˹¤ÖÇÄÜרҵÇëÇóµ÷¼ÁÔ¸Òâ¿ç¿¼£¡ +3 lemonzzn 2026-03-17 3/150 2026-03-19 23:58 by 23Postgrad
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©Àí¹¤´óѧ085701×ÊÔ´Óë»·¾³302·ÖÇóµ÷¼Á +3 ¿ûè÷ÎÀ¶Ó 2026-03-18 5/250 2026-03-19 19:35 by ¸øÄãÄã×¢ÒâÐÝÏ¢
[¿¼ÑÐ] 266Çóµ÷¼Á +5 ÑôÑôÍÛÈû 2026-03-14 10/500 2026-03-19 15:08 by ÑôÑôÍÛÈû
[¿¼ÑÐ] ±¾ÈË¿¼085602 »¯Ñ§¹¤³Ì ר˶ +17 ²»ÖªµÀ½Ðʲô£¡ 2026-03-15 19/950 2026-03-19 15:06 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] Ò»Ö¾Ô¸¸£´ó288Óлú»¯Ñ§£¬Çóµ÷¼Á +3 Сľ³æ200408204 2026-03-18 3/150 2026-03-19 13:31 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸Äϲý´óѧ£¬327·Ö£¬²ÄÁÏÓ뻯¹¤085600 +3 Ncdx123456 2026-03-19 3/150 2026-03-19 13:18 by houyaoxu
[¿¼ÑÐ] 346Çóµ÷¼Á[0856] +3 WayneLim327 2026-03-16 6/300 2026-03-19 11:21 by WayneLim327
[¿¼ÑÐ] 274Çóµ÷¼Á +6 S.H1 2026-03-18 6/300 2026-03-19 09:34 by »¨µêÏà¼û
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»´ó£¬Çóµ÷¼Á +4 ²Ä»¯ÖðÃÎÈË 2026-03-18 4/200 2026-03-18 14:22 by 007_lilei
[¿¼ÑÐ] ²ÄÁÏר˶306Ó¢Ò»Êý¶þ +10 z1z2z3879 2026-03-16 13/650 2026-03-18 14:20 by 007_lilei
[¿¼ÑÐ] 331Çóµ÷¼Á£¨0703Óлú»¯Ñ§ +7 ZY-05 2026-03-13 8/400 2026-03-18 14:13 by 007_lilei
[¿¼ÑÐ] ²ÄÁÏ£¬·ÄÖ¯£¬ÉúÎ0856¡¢0710£©£¬»¯Ñ§ÕÐÉúÀ² +3 Eember. 2026-03-17 9/450 2026-03-18 10:28 by Eember.
[¿¼ÑÐ] »·¾³¹¤³Ìµ÷¼Á +8 ´ó¿Édigkids 2026-03-16 8/400 2026-03-18 09:36 by zhukairuo
[¿¼ÑÐ] 308Çóµ÷¼Á +4 ÊÇLupa°¡ 2026-03-16 4/200 2026-03-17 17:12 by ruiyingmiao
[¿¼ÑÐ] 0854¿ØÖƹ¤³Ì 359Çóµ÷¼Á ¿É¿çרҵ +3 626776879 2026-03-14 9/450 2026-03-16 17:42 by 626776879
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
[¿¼ÑÐ] ±¾¿ÆÄϾ©´óѧһ־Ը´¨´óҩѧ327 +3 ÂóÌï¸ûÕß 2026-03-14 3/150 2026-03-14 20:04 by ÍâÐÇÎÄÃ÷
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤ 323 Ó¢Ò»+Êý¶þ+Îﻯ£¬Ò»Ö¾Ô¸£º¹þ¹¤´ó ±¾È˱¾¿ÆË«Ò»Á÷ +4 ×ÔÓɵÄ_·ÉÏè 2026-03-13 5/250 2026-03-14 19:39 by hmn_wj
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó²ÄÁÏ324·ÖÇóµ÷¼Á +5 ãÆÐñ¶« 2026-03-14 5/250 2026-03-14 14:53 by ľ¹Ï¸à
[¿¼ÑÐ] 304Çóµ÷¼Á +7 7712b 2026-03-13 7/350 2026-03-13 21:42 by peike
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û