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µÚÒ»´ÎÅöµ½ÕâÃ´Ææ¹ÖµÄÎÊÌ⣬ÔÚ¼¯ÈºÉÏË㣬ENCUT³¬¹ý400£¬¾ÍÌáʾ´íÎóÈçÏ£º Tue Jul 31 16:36:12 CST 2012 running on 8 nodes distr: one band on 1 nodes, 8 groups vasp.5.2.12 26May11 complex POSCAR found type information on POSCAR Fe F POSCAR found : 2 types and 24 ions LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) WAVECAR not read WARNING: random wavefunctions but no delay for mixing, default for NELMDL entering main loop N E dE d eps ncg rms rms(c) mpiexec: Warning: tasks 0-7 died with signal 11 (Segmentation fault). Tue Jul 31 16:36:22 CST 2012 ÏÂÃæÊÇÎÒINCARÉèÖÃÎļþ£º SYSTEM = bulk MoF3 # ISTART = 0 ! start from scratch (WAVECAR) # GGA = 91 VOSKOWN = 1 ! used when GGA = 91 # ICHARG = 1 ! rho read from CHGCAR. ENCUT =500 PREC = Accurate LREAL= Auto # NPAR = 1 # NBANDS = 10 # RWIGS = 2.20 ! unit in A # ISMEAR = -5 ! Tetrahedron method with Bloechel corrections. ISMEAR = 0 ! Tetrahedron method with Bloechel corrections. SIGMA = 0.2 ! in eV #MAG related values: ISPIN =2 MAGMOM = 2 -2 2 -2 2 -2 18*0 LORBIT = 11 #LDA+U LDAU =.TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 9 0 LDAUJ = 1 0 LDAUPRINT = 2 #Ionic Relaxation ISIF = 3 ! Relax ions only, no change of cell shape and volume IBRION = 2 ! ionic relax: 0-MD; 1-quasi-New; 2-CG. # POTIM = 0.2 ! POTIM = 0.2 POTIM = 0.5 # IALGO = 38 ! algorithm NSW = 30 ! number of ionic step EDIFFG = -0.01 ! all forces are smaller than 0.005, eV/A unit? ENCUT¸ÄΪ300¼´ÈÃË㣬µ«Êǽá¹ûÎó²î±È½Ï´ó¡£µ½µ×ÊÇʲôÔÒò [ Last edited by aylixmut on 2012-8-10 at 07:53 ] |
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2Â¥2012-08-10 08:18:49
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3Â¥2012-08-10 08:21:42
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- Ó¦Öú: 24 (СѧÉú)
- ½ð±Ò: 4315.3
- É¢½ð: 6
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- Ìû×Ó: 1060
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aylixmut: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2012-08-10 10:01:10
liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-08-10 18:09:48
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aylixmut: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2012-08-10 10:01:10
liliangfang: ½ð±Ò+1, лл½»Á÷ 2012-08-10 18:09:48
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4Â¥2012-08-10 08:31:20
aylixmut
ͳæ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
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- Ìû×Ó: 95
- ÔÚÏß: 87.6Сʱ
- ³æºÅ: 1567233
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5Â¥2012-08-10 10:01:46
aylixmut
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6Â¥2012-08-10 10:02:18
cavediger
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7Â¥2012-08-10 17:01:12
aylixmut
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8Â¥2012-08-10 22:27:54
cavediger
½ð³æ (ÕýʽдÊÖ)
- 1STÇ¿Ìû: 9
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- ½ð±Ò: 709
- É¢½ð: 5
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- ÔÚÏß: 230.2Сʱ
- ³æºÅ: 1255502
- ×¢²á: 2011-04-05
- רҵ: µ±´ú×Ú½Ì

9Â¥2012-08-11 16:59:37
aylixmut
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- ³æºÅ: 1567233
- ×¢²á: 2012-01-06
- רҵ: ¹âѧ
10Â¥2012-08-11 17:18:51














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