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5Â¥: Originally posted by meimeidyh at 2015-05-04 21:33:35
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2015/05/05@13:08:36  Diagnostics INFO Log file created
2015/05/05@13:11:02  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt ERROR CASTEP terminated with unknown error status.
2015/05/05@13:11:14  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt WARN File not found on server: icsd_P121_C1_2.castep_bin
2015/05/05@13:11:14  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt WARN File not found on server: icsd_P121_C1_2.geom
2015/05/05@13:11:14  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt WARN File not found on server: icsd_P121_C1_2_BandStr.castep_bin
2015/05/05@13:11:14  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt WARN File not found on server: icsd_P121_C1_2_BandStr.castep
2015/05/05@13:11:14  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt WARN File not found on server: icsd_P121_C1_2_DOS.castep_bin
2015/05/05@13:11:14  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt WARN File not found on server: icsd_P121_C1_2_DOS.castep
2015/05/05@13:11:15  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt ERROR Error on Job Complete. Failed to import document from D:\Documents\Materials Studio Projects\My quickstart_Files\Documents\icsd P121 C1 2 CASTEP GeomOpt\icsd P121 C1 2 CASTEP GeomOpt (2)\icsd P121 C1 2.xsd. - binary file with castep results not present.
2015/05/05@13:11:15  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt ERROR Files not removed from server due to previous errors.
2015/05/05@13:11:15  [6XKCJ] - icsd P121 C1 2 CASTEP GeomOpt WARN As instructed, files have been left on remote server, these may need to be manually archived.
7Â¥2015-05-05 13:16:11
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meimeidyh

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409073837: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2015-05-09 18:05:19
409073837: ½ð±Ò+1 2015-05-24 21:27:16
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2Â¥2015-05-04 20:43:19
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409073837

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ÒýÓûØÌû:
2Â¥: Originally posted by meimeidyh at 2015-05-04 20:43:19
Õâ¸ö¶Ô»°¿òûÓÐÈκÎÐÅÏ¢¡£ÄãÐèÒªµã»÷yes£¬È»ºó°ÑÉú³ÉµÄ½á¹ûÎļþÌù³öÀ´£¬´ó¼Ò²ÅÄÜÖªµÀÎÊÌâ³öÔÚÄÄ¡£

comment : CASTEP calculation from Materials Studio
task : GeometryOptimization
xc_functional : PBE
spin_polarized : false
opt_strategy : Default
page_wvfns :        0


task : BandStructure
continuation : default
spin_polarized : false
elec_energy_tol :   1.000000000000000e-006
cut_off_energy :      340.000000000000000
xc_functional : PBE
bs_nextra_bands :       12
bs_eigenvalue_tol :   1.000000000000000e-005
calculate_stress : false
calculate_ELF : false
popn_calculate : false
calculate_hirshfeld : false
calculate_densdiff : false
pdos_calculate_weights : false
num_dump_cycles : 0
bs_write_eigenvalues : true
3Â¥2015-05-04 20:48:00
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409073837

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ÒýÓûØÌû:
2Â¥: Originally posted by meimeidyh at 2015-05-04 20:43:19
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