±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 2676  |  »Ø¸´: 9

375642546

ľ³æ (ÕýʽдÊÖ)

[ÇóÖú] ÇóÖúCASTEP¼ÆËãternary°ëµ¼Ìå³ö´íµÄÔ­Òò

ÄâÓÃMSµÄCASTEP¶ÔCuInS2°ëµ¼Ìå½øÐнṹÓÅ»¯ÒÔ¼°ÄÜ´ø½á¹¹µÄ¼òµ¥¼ÆËã¡£

Ê×ÏÈÌù³öMatStudio_Log.htmµÄ³ö´íÌáʾ:
Error on Job Complete. Failed to import document from G:\MS_Work\CuInS2_ZnS Files\Documents\CuInS2\CuInS2 CASTEP GeomOpt (2)\CuInS2.xsd. - binary file with castep results not present.

½ÓÏÂÀ´ÊÇ.castepÎļþµÄ³ö´íÌáʾ£º
Checkpoint file cannot be written.
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep
OMP: Warning #2: Cannot open message catalog "2052\libiomp5ui.dll":
OMP: System error #126: ÕÒ²»µ½Ö¸¶¨µÄÄ£¿é¡£
OMP: Info #3: Default messages will be used.
application called MPI_Abort(MPI_COMM_WORLD, 1) - pr
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª
ÔÚ´Ë֮ǰ£¬ÎÒ²âÊÔ¹ýAlAsÒÔ¼°ZnSµÄµ¥°ûµÄ½á¹¹ÓÅ»¯ÒÔ¼°ÄÜ´ø½á¹¹µÄ¼ÆË㣬¶¼Ã»ÓÐÎÊÌâ¡£ÎÒ²»ÖªµÀÊÇÎÒµÄMSµÄProgram FilesÓÐÎÊÌâÄØ£¿»¹ÊÇÎÒ¶ÔÌåϵµÄÉèÖÃÓÐÎÊÌâ¡£¿´´íÎóÌáʾ£¬ÎÒʵÔÚÊDz»Ã÷°×ÎÊÌâ³öÔÚÄÄÀïÁË¡£Çë³æÓÑÃDz»Áߴͽ̣¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

¿¼Âǵ½³ö´íÌáʾÖÐÓС°Convergence failed¡±ÕâÑùµÄ×ÖÑÛ¡­¡­
ÎÒÊÔͼÏȽµµÍ¾«¶È£ºKµãÈ¡Ñù£¬Ö»È¡gammaµã£»Energy cutoffÈ¡Medium£¨351.0 eV£©£»²»ÓÅ»¯¾§°û¡£
½á¹û»¹ÊDZ¨´í£º
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª
*Warning* max. SCF cycles performed but system has not reached the groundstate.
  
Current total energy, E     =  -7091.852269462     eV
Current free energy (E-TS)  =  -7091.852355686     eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)      =  -7091.852312574     eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************
  Writing checkpoint file...

Writing model to CuInS2.check
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª
ÔÝʱ²»ÏëÔö¼Óscfµü´ú´ÎÊý£¬µÚÒ»´ÎµÄ´íÎóÌáʾΪ¡°Convergence failed when doing finite basis set correction¡±£¬»¹ÊÇÏÈÈ¥¶ÁÏÂhelpϵÄbasis tab²¿·Ö£¬²»ÖªµÀÄܲ»ÄÜÕÒµ½´ð°¸£¡
2Â¥2013-09-06 15:01:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

×ªÔØ£º
* Error check_elec_ground_state : electronic_minimisation of initial cell failed.
* Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
* Error in /subroutine/ - electronic_minimisation of current_cell failed.
Any of these messages means that the SCF convergence loop did not converge in the maximum allowed number of iterations. If you read the end of the .castep file it ought to be obvious whether the run only just failed to converge. In that case specifying a larger value of MAX_SCF_CYCLES in the .parm file ought to work. But sometimes it is apparent that the energy is unlikely ever to converge, for example it may oscillate, or be decreasing linearly and slowly. This may indicate that the system is in a poorly-bonded or co-ordinated state, and it's best to ask advice if you don't know how to preceed.
3Â¥2013-09-06 17:47:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
franch: ½ð±Ò+2, ¹ÄÀø½»Á÷£¬£¬ 2013-09-09 22:04:45
һŭ֮Ï£¬½«SCFµü´ú´ÎÊýÔö¼Óµ½800£¬ÒÀÈ»±¨´í¡£
´ÓµÚ291´ÎSCF¿ªÊ¼³öÏÖwarning
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª
Warning: There are no empty bands for at least one kpoint and spin; this may
          slow the convergence and/or lead to an inaccurate groundstate.
          If this warning persists, you should consider increasing nextra_bands
          and/or reducing smearing_width in the param file.
          Recommend using nextra_bands of 19 to 33.   
¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª¡ª
¶øÇÒÕâ¸öwarningȷʵÊÇÒ»Ö±persistsµ½µÚ800´Î£¬abortÀ­µ¹£¬²»ÖªµÀ¸ÃÔõôÔö¼Ónextra_bands......
4Â¥2013-09-09 10:12:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

¡ï ¡ï
franch: ½ð±Ò+2, ¹ÄÀø½»Á÷£¬£¬ 2013-09-09 22:04:55
½«empty bandÉèµ½ÁË30%£¬warningÏûʧÁË£¬µ«ÒÀÈ»abort¡£
5Â¥2013-09-09 10:55:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

franch

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
375642546: ½ð±Ò+20, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ËäÈ»ÄãÒѾ­ºÜ¸»ÓÐÁË£¬µ«»¹ÊǾö¶¨¶¼Ë͸øÄãÁË¡£ÒòΪʵÔÚûÓÐÆäËûÈ˸úÌû¶ù¡£ºÇºÇ 2013-09-10 08:55:48
¿ÉÄÜÊdzõʼ½á¹¹²»Îȶ¨£¬£¬µ¼ÖÂÎÞ·¨ÊÕÁ²¡£¡£¡£
ÓöÈõÔòÈõ
6Â¥2013-09-09 22:06:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by franch at 2013-09-09 22:06:28
¿ÉÄÜÊdzõʼ½á¹¹²»Îȶ¨£¬£¬µ¼ÖÂÎÞ·¨ÊÕÁ²¡£¡£¡£

Õý½â£¡ÒѾ­ÔÚÖØÐ¹¹½¨³õʼ½á¹¹ÁË£¬ÔÚijһ´Î²âÊÔÖо¹È»ÊÕÁ²ÁË£¬µ«»¹²»ÊÇÎÒ×îºóÏëÒªµÄ½á¹û¡£Èç¹ûÄܳɹ¦£¬ÓÐʱ¼ä¾ÍºÍ³æÓÑÃÇ·ÖÏí¡£
7Â¥2013-09-10 08:54:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by franch at 2013-09-09 22:06:28
¿ÉÄÜÊdzõʼ½á¹¹²»Îȶ¨£¬£¬µ¼ÖÂÎÞ·¨ÊÕÁ²¡£¡£¡£

лл°ßÖñ
8Â¥2013-09-10 08:56:28
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

Finally, ³¹µ×ÅׯúÁËÔ­À´µÄ³õʼ½á¹¹£¬ÖØÐ´½á¹¹£¬´ÓµÍˮƽµ½¸ßˮƽһ²½Ò»²½ÓÅ»¯£¬ÖÕÓÚÕý³£½áÊøÁË¡£
¿´À´CASTEP¶Ô³õʼ½á¹¹µÄÒÀÀµÐÔÒª±ÈGaussianǿ̫¶àÁË£¬¿ÉÄÜÊÇÒòΪÖÜÆÚÐÔÌåϵ±¾Éí¾Í±È½Ï¸´ÔÓ°É¡£¼ÌÐø

» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©

9Â¥2013-09-11 08:46:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ÎâÒ»i

гæ (СÓÐÃûÆø)

Ëͺ컨һ¶ä
ÒýÓûØÌû:
9Â¥: Originally posted by 375642546 at 2013-09-11 08:46:03
Finally, ³¹µ×ÅׯúÁËÔ­À´µÄ³õʼ½á¹¹£¬ÖØÐ´½á¹¹£¬´ÓµÍˮƽµ½¸ßˮƽһ²½Ò»²½ÓÅ»¯£¬ÖÕÓÚÕý³£½áÊøÁË¡£
¿´À´CASTEP¶Ô³õʼ½á¹¹µÄÒÀÀµÐÔÒª±ÈGaussianǿ̫¶àÁË£¬¿ÉÄÜÊÇÒòΪÖÜÆÚÐÔÌåϵ±¾Éí¾Í±È½Ï¸´ÔÓ°É¡£¼ÌÐø

ÄãºÃ  ÇëÎÊÔõô×Ô¼º¹¹½¨½á¹¹Ò»²½Ò»²½ÓÅ»¯½á¹¹ÄØ£¿
10Â¥2019-03-27 22:40:08
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ 375642546 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 277Çóµ÷¼Á ÊýÒ»104·Ö +9 Æ¿×ÓPZ 2026-04-05 11/550 2026-04-06 17:07 by À¶ÔÆË¼Óê
[¿¼ÑÐ] £¨µ÷¼Á£©Ò»Ö¾Ô¸±¨¿¼¹þ¶û±õ¹¤Òµ´óѧ0857×ÊÔ´Óë»·¾³×¨Òµ378·Ö¿¼Éú +7 ºÝºÝ¼ÓÓÍ 2026-04-05 8/400 2026-04-06 16:52 by momoð©
[¿¼ÑÐ] 081700»¯Ñ§¹¤³ÌÓë¼¼Êõ Ò»Ö¾Ô¸Öк£Ñó 323 Çóµ÷¼ÁѧУ +18 ÅûÐÇºÓ 2026-04-03 18/900 2026-04-06 13:55 by BruceLiu320
[¿¼ÑÐ] Çóµ÷¼Á +10 chenxrlkx 2026-04-05 10/500 2026-04-06 11:31 by Öí»á·É
[¿¼ÑÐ] 319Çóµ÷¼Á +3 handrui 2026-04-05 3/150 2026-04-06 09:33 by jp9609
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +14 Ò¼·¡·¡ÒÚ 2026-04-04 14/700 2026-04-05 23:31 by À´¿´Á÷ÐÇÓê10
[¿¼ÑÐ] 0854µç×ÓÐÅÏ¢319Çóµ÷¼Á£¨½ÓÊÜ¿çרҵµ÷¼Á£© +3 ÐÇÐDz»Õ£ÑÛà¶ 2026-04-05 3/150 2026-04-05 20:20 by à£à£à£0119
[¿¼ÑÐ] Çóµ÷¼ÁÇóµ÷¼Á +8 121. 2026-04-02 8/400 2026-04-05 20:15 by lys0704
[¿¼ÑÐ] ר˶310Çóµ÷¼Á +5 ÀÌÀÌÎÒ¡­. 2026-04-04 6/300 2026-04-04 23:33 by barlinike
[¿¼ÑÐ] 296²ÄÁÏר˶Çóµ÷¼Á +21 202451007219 2026-04-02 22/1100 2026-04-04 21:48 by hemengdong
[¿¼ÑÐ] »¯¹¤µ÷¼Á303·Ö£¬¹ýËļ¶ +28 ÆÜÎà´ý·ç 2026-04-02 28/1400 2026-04-03 21:40 by qlm5820
[¿¼ÑÐ] 322Çóµ÷¼Á +4 FZAC123 2026-04-03 4/200 2026-04-03 20:55 by zhq0425
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤µ÷¼ÁÒ»Ö¾Ô¸´óÁ¬º£ÊÂ085600£¬349 +11 ³ÔµÄ²»ÉÙ 2026-03-30 11/550 2026-04-03 18:05 by Jimmyandyou
[¿¼ÑÐ] Ò»Ö¾Ô¸Öйú¿ÆÑ§Ôº´óѧ265Çóµ÷¼Á +9 Ìñµ­ye 2026-03-31 10/500 2026-04-03 11:10 by txp1986
[¿¼ÑÐ] 081200-11408-276ѧ˶Çóµ÷¼Á +6 ´Þwj 2026-04-02 6/300 2026-04-03 10:19 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ÖØÇì´óѧ²ÄÁÏÓ뻯¹¤085600£¬³õÊÔ370+£¬ÇóÇóµ÷¼Á½¨Òé +8 shzhou_ 2026-04-01 9/450 2026-04-03 09:31 by À¶ÔÆË¼Óê
[¿¼²©] É격ÇóÖú +3 Reee1Llll 2026-04-01 3/150 2026-04-02 22:29 by ÕâÊÇÒ»¸öÎÞÁĵÄê
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤0856£¬³õÊÔ334 +3 26¿¼ÑвÄÁÏ 2026-04-02 3/150 2026-04-02 21:22 by dongzh2009
[¿¼ÑÐ] Ò»Ö¾Ô¸ÉϺ£º£Ñó´óѧ083200ʳƷѧ˶£¬Çóµ÷¼Á£¬½ÓÊÜÆäËûרҵ +6 whatÕÅ 2026-04-01 7/350 2026-04-02 16:48 by zzsw+
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷µç085401ÊýÒ»Ó¢Ò»299Çóµ÷¼Á Áù¼¶521 +4 °®³Ô´óѼÀæ 2026-03-31 4/200 2026-03-31 11:51 by ²«»÷518
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û