±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 5441  |  »Ø¸´: 25

cj4566

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by huazhorg at 2012-07-09 12:50:28
ÏÈËãSWNT@AuµÄµçºÉÃܶȣ¬ÔÙËãSWNT@Au-AuµÄµçºÉÃܶȣ¬ÔÙËãSWNT@Au-SWNTµÄµçºÉÃܶȣ¬È»ºóÓÃǰÕß¼õÈ¥ºóÁ½Õß¡£
¹ý³Ì£º
scf1.in£¬->rho1.in->µÃµ½ppn1.rho
scf2.in, ->rho2.inµÃµ½ppn2.rho
scf3.in, ->r ...

ÇëÎÊÉÏÃæÊäÈëÎļþÊÇÓÃpp.xµÄ°É£¬ÎªÊ²Ã´ÎÒÔËÐÐ×ÜÊÇÌáʾ´íÎóÄØ£º
from postproc : error #         1     reading inputpp namelist
ÐèÒªÊäÈëinputppÂð£¿
ÁíÍâ¡£filepp(1) = 'ppn1.fpl'ÖÐ.fplºó׺²»ÊDZØÐë°É£¬ÕâÀïÖ»ÊÇÌî¼ÆËãµçºÉÃܶÈʱµÄfilplot°É¡£Ð»Ð»£¡£¡£¡
11Â¥2012-08-23 13:35:35
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj4566

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
10Â¥: Originally posted by frank_zhan at 2012-08-23 10:17:19
¶ÔµÄ£¬µ«ÊDZ£Ö¤Õâ3¸öÌåϵµÄλÖò»±ä£¬Ò²¾ÍÊÇ˵Äã¿ÉÒÔÏÈÓÅ»¯ºÃ½á¹¹£¬È»ºóɾµô²»ÒªµÄÌåϵ£¬±ÈÈçÓÅ»¯ºÃºóÒª¼ÆËãZnOµÄ»°£¬¿ÉÒÔÔÚÓÅ»¯ºÃµÄ½á¹¹ÀïÖ±½ÓɾµôÓлú·Ö×Ó£¬¶ÔÓÚ¼ÆËãÓлú·Ö×Ó£¬²½ÖèÊÇÒ»ÑùµÄ£¬Ö»ÊÇɾµôZnO¶øÒÑ¡£...

·Ç³£¸Ðл£¡£¡£¡
12Â¥2012-08-23 13:40:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj4566

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
7Â¥: Originally posted by huazhorg at 2012-07-11 11:29:08
²»Ó㬾ÍÄÇÑùÉèÖã¬ÕâÊǸöÍêÕûµÄÊäÈëÎļþ£¬¿ÉÒÔÔËÐС£...

ΪʲôÎÒÔËÐв»ÁËÄØ£¿ÏÔʾÐèÒªinputppÕâ¸önamelist°¡°¡°¡°¡
/
&plot
    nfile = 3
    filepp(1) = 'test01'
    filepp(2) = 'test02'
    filepp(3) = 'test03'
    weight(1) = 1.0
    weight(2) = -1.0
    weight(3) = -1.0
    iflag = 3
    output_format = 5
    fileout = 'test_diff.rho'
/
13Â¥2012-08-24 07:17:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
13Â¥: Originally posted by cj4566 at 2012-08-24 07:17:06
ΪʲôÎÒÔËÐв»ÁËÄØ£¿ÏÔʾÐèÒªinputppÕâ¸önamelist°¡°¡°¡°¡
/
&plot
    nfile = 3
    filepp(1) = 'test01'
    filepp(2) = 'test02'
    filepp(3) = 'test03'
    weight(1) = 1.0
    weight(2 ...

¼ÓÒ»¾ä£º
&inputpp
/
&plot
¡­
/
˼ÏëÖØÓÚ¼¼ÇÉ£¬ÄÚº­ÖØÓÚ±íÏó
14Â¥2012-08-25 05:00:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

cj4566

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
14Â¥: Originally posted by souledge at 2012-08-25 05:00:43
¼ÓÒ»¾ä£º
&inputpp
/
&plot
¡­
/...

ллsouledge£¡
15Â¥2012-08-26 08:55:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

naterriver

ÖÁ×ðľ³æ (ÕýʽдÊÖ)

½è¥ͬÎÊ£¬×îºóÒ»²½»áÓР    from chdens : error #        incompatible celldm
/
&plot
  nfile = 3
  filepp(1) = 'cd1'
  filepp(2) = 'cd2'
  filepp(3) = 'cd3'
  weight(1) =  1.0
  weight(2) = -1.0
  weight(3) = -1.0
  iflag = 3
  output_format = 6
  fileout = 'cd.rho'
/
16Â¥2012-09-05 13:39:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

frank_zhan

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
16Â¥: Originally posted by naterriver at 2012-09-05 13:39:28
½è¥ͬÎÊ£¬×îºóÒ»²½»áÓР    from chdens : error #        incompatible celldm
/
&plot
  nfile = 3
  filepp(1) = 'cd1'
  filepp(2) = 'cd2'
  filepp(3) = 'cd3'
  weight(1) =  1.0
  weight(2)  ...

ΪʲôÓÃoutput_format=6ÄØ£¿
frank_zhan,zy2zhan@gmail.com
17Â¥2012-09-05 21:29:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

naterriver

ÖÁ×ðľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
17Â¥: Originally posted by frank_zhan at 2012-09-05 21:29:32
ΪʲôÓÃoutput_format=6ÄØ£¿...

ÀϰåÍÆ¼öÈÃÓõģ¬5ºÍ6µÄ²î±ð²»´ó°É
È¥PWÂÛ̳¿´ÁËÏ¿ÉÄÜÊÇibrave=0µÄcodeÎÊÌâ
18Â¥2012-09-06 12:06:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

frank_zhan

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
18Â¥: Originally posted by naterriver at 2012-09-06 12:06:30
ÀϰåÍÆ¼öÈÃÓõģ¬5ºÍ6µÄ²î±ð²»´ó°É
È¥PWÂÛ̳¿´ÁËÏ¿ÉÄÜÊÇibrave=0µÄcodeÎÊÌâ...

àÅ£¬ÓпÉÄÜÊǽṹÉèÖõÄÎÊÌâ
frank_zhan,zy2zhan@gmail.com
19Â¥2012-09-07 09:44:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

joshie

гæ (³õÈëÎÄ̳)

»¹ÓÐÒ»ÖÖ²î·Ö¼ÆËã·½·¨£¬¾ÍÊÇÄ©ÌåϵµçºÉÃܶȼõÈ¥³õʼµçºÉÃܶȣ¨Ô­×Ó¹ìµÀµÄÏßÐÔµþ¼Ó£©£¬
¹ØÓÚ³õʼµçºÉÃܶȼÆË㣬±£Ö¤ºÍĩ״̬ԭ×ÓλÖÃÒ»Ö£¬ÔÚ½øÐÐscf¼ÆË㣬²ÎÊýÉèÖãºstartingwfc=¡®atomtic¡¯£¬´ú±í´ÓÔ­×Ó¹ìµÀ³ö·¢½øÐмòµ¥µÄÏßÐÔµþ¼Ó¡£
¾ßÌå¿ÉÒԲμû http://blog.sciencenet.cn/blog-345795-520730.html
20Â¥2012-09-27 10:01:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ frank_zhan µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085602µ÷¼Á ³õÊÔ×Ü·Ö335 +5 19123253302 2026-04-05 5/250 2026-04-05 12:24 by imissbao
[¿¼ÑÐ] 298·Ö 070300Çóµ÷¼Á +14 zwen03 2026-04-02 14/700 2026-04-05 11:11 by a8144223
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +9 ÊÔÊÔ¿´ß 2026-04-04 9/450 2026-04-05 10:27 by ¹û¶³´óÍõ
[¿¼ÑÐ] 284Çóµ÷¼Á +6 Ðìͬѧ_001 2026-04-04 6/300 2026-04-05 09:16 by rzh123456
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤371Çóµ÷¼Á +8 ÅãÁÕ¿´º£ 2026-04-04 8/400 2026-04-05 09:10 by guoweigw
[¿¼ÑÐ] 285Çóµ÷¼Á +11 ŶßϺôo 2026-04-04 11/550 2026-04-05 08:15 by 544594351
[¿¼ÑÐ] 306·Ö²ÄÁÏÓ뻯¹¤Çóµ÷¼Á +6 Àè°ÉÀ²À²ÄãºÜÓÐà 2026-04-03 6/300 2026-04-04 23:59 by ¹û¶³´óÍõ
[¿¼ÑÐ] 085600µ÷¼Á +8 ¶«ÕÕÕÕÕÕ 2026-04-04 8/400 2026-04-04 22:26 by oooqiao
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +10 ÀÁÑòÑòÇáÖÃÓñÍÎ 2026-04-02 11/550 2026-04-04 21:56 by laoshidan
[¿¼ÑÐ] 319Çóµ÷¼Á +4 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-03 4/200 2026-04-04 16:25 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] ²ÄÁÏר˶322·Ö +13 ¹þ¹þ¹þºðºðºð¹þ 2026-04-01 13/650 2026-04-03 16:08 by ŶŶ123
[¿¼ÑÐ] 312Çóµ÷¼Á +6 ССī123 2026-04-02 7/350 2026-04-03 07:32 by jsw79
[¿¼²©] É격ÇóÖú +3 Reee1Llll 2026-04-01 3/150 2026-04-02 22:29 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] ÍÁľ304Çóµ÷¼Á +4 ÍÃͻͻͻ£¬ 2026-04-02 5/250 2026-04-02 21:16 by ÍÃͻͻͻ£¬
[¿¼ÑÐ] һ־Ըɽ¶«´óѧ£¬085600£¬344 +7 κ×Óper 2026-04-02 8/400 2026-04-02 21:12 by °ÙÁéͯ888
[¿¼ÑÐ] 26¿¼Ñе÷¼Á +4 Wnz.20030617 2026-04-01 5/250 2026-04-02 16:11 by 1939136013¹·×³
[¿¼ÑÐ] µ÷¼Á +3 ºÃºÃ¶ÁÊé¡£ 2026-04-01 6/300 2026-04-02 15:49 by liumengping
[¿¼ÑÐ] ±¾2Ò»Ö¾Ô¸C9-333·Ö£¬²ÄÁÏ¿ÆÑ§Ó빤³Ì£¬Çóµ÷¼Á +9 ÉýÉý²»½µ 2026-03-31 9/450 2026-03-31 18:01 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] ½­ËÕËÕ±±¸ßУ³ÏÑûµ÷¼Áͬѧ +3 zzll406 2026-03-31 3/150 2026-03-31 16:54 by ¼°Ê±ÐÐÀÖfan
[¿¼ÑÐ] ²ÄÁÏר˶ 085600Çóµ÷¼Á +7 BBQ233 2026-03-30 7/350 2026-03-30 17:44 by oooqiao
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û