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Çë´ó¼Ò°ïÎÒ¿´¿´ÎÒÔÚÓÃcastep¼ÆËã²ôÔÓÌåϵ£¬ÔÚÓÅ»¯¼ÆËãºó·µ»Ø¼ÆËãʧ°ÜµÄÎÊÌ⣬.castepÎļþÀïÃæÊÇÕâÑùµÄ±¨´íÌáʾ£º 96 -7.18508455E+004 7.82732157E+000 2.38724199E-004 14140.96 <-- SCF 97 -7.18508199E+004 7.82746387E+000 -2.66973217E-004 14272.55 <-- SCF 98 -7.18508441E+004 7.82729473E+000 2.51782571E-004 14403.36 <-- SCF 99 -7.18508210E+004 7.82767449E+000 -2.39836103E-004 14533.24 <-- SCF 100 -7.18508440E+004 7.82759013E+000 2.39502801E-004 14663.18 <-- SCF ------------------------------------------------------------------------ <-- SCF *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -71850.76668798 eV Current free energy (E-TS) = -71850.84403826 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -71850.80536312 eV **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing model to Dy+ZrO2.check MPI Application rank 1 exited before MPI_Finalize() with status 1 forrtl: severe (40): recursive I/O operation, unit 10, file unknown Image PC Routine Line Source castepexe_mpi.exe 0000000001E2C371 Unknown Unknown Unknown castepexe_mpi.exe 0000000001E2B345 Unknown Unknown Unknown castepexe_mpi.exe 0000000001D7CA3A Unknown Unknown Unknown castepexe_mpi.exe 0000000001D23D35 Unknown Unknown Unknown castepexe_mpi.exe 0000000001D70FE0 Unknown Unknown Unknown castepexe_mpi.exe 00000000004896FE Unknown Unknown Unknown castepexe_mpi.exe 0000000001D16705 Unknown Unknown Unknown libc.so.6 0000003896630280 Unknown Unknown Unknown castepexe_mpi.exe 0000000001E3697D Unknown Unknown Unknown forrtl: severe (40): recursive I/O operation, unit 10, file unknown Image PC Routine Line Source castepexe_mpi.exe 0000000001E2C371 Unknown Unknown Unknown castepexe_mpi.exe 0000000001E2B345 Unknown Unknown Unknown castepexe_mpi.exe 0000000001D7CA3A Unknown Unknown Unknown castepexe_mpi.exe 0000000001D23D35 Unknown Unknown Unknown castepexe_mpi.exe 0000000001D70FE0 Unknown Unknown Unknown castepexe_mpi.exe 00000000004896FE Unknown Unknown Unknown castepexe_mpi.exe 0000000001D16705 Unknown Unknown Unknown libc.so.6 0000003896630280 Unknown Unknown Unknown castepexe_mpi.exe 0000000001E3697D Unknown Unknown Unknown ÇëÎÊ´ó¼ÒÕâÊÇʲôÔÒò°¡£¬¿´ÀïÃæËµSCF´ïµ½×î´óÑ»·Öµ£¬µ«ÊÇÏÂÃæµÄcastepexe_mpi.exeÕâЩ´íÎóÊÇʲôÔÒòÔì³ÉµÄÄØ£¿Ç°Á½´ÎÒ²ÊdzöÏÖÁËmpiÕâÑùµÄÎÊÌ⣬ÊÇÓÉÓÚ¼ÆËãÄÚ´æ²»¹»µ¼ÖµÄÂð£¿ÎҲ鿴ÁËÏ·þÎñÆ÷ÉϵÄÄÚ´æ¿Õ¼ä£¬»¹Óв»ÉÙ¿Õ¼äûÓÐÕ¼ÓÃ.. Çë´ó¼Ò°ïæ¿´¿´Ôõô»ØÊ°¡¡£¡£²»Ê¤¸Ð¼¤°¡£¡ |
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3Â¥2012-05-03 18:27:09
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4Â¥2012-05-03 18:44:52
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5Â¥2012-05-04 10:37:21
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8Â¥2012-05-04 22:33:49
pengliusss
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