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zhaorongfa木虫 (小有名气)
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[求助]
vasp4.6总是报错 ------------ Iteration 1( 50) --
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我提交完作业后，OUTCAR 里面最后总是报如下信息： ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: VPU time 2.17: CPU time 2.50 SETDIJ: VPU time 0.13: CPU time 0.13 ---------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: VPU time 2.16: CPU time 2.67 SETDIJ: VPU time 0.13: CPU time 0.13 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: VPU time 2.23: CPU time 2.75 SETDIJ: VPU time 0.13: CPU time 0.13 不知识什么原因。请大侠们指点。 我的INCAR内容： general: System =TiO2 ISTART=0 ISPIN=1 ENCUT = 400 eV PREC=high ISIF=2 #ISIF=3 #cell IBRION=1 NFREE=10 POTIM=0.05 IALGO = 48 #ALGO=Fast EDIFF=0.1E-04 EDIFFG=-0.01 ISMEAR = 1; SIGMA = 0.05 #-5 for accurate total energy NSW = 300 NPAR=2 LREAL=Auto AMIX = 0.4 BMIX = 0.2 #AMIX_MAG = 0.8 #BMIX_MAG = 0.0001 LMAXMIX=4 #LAECHG=.TRUE. NELM=60 NELMDL =-5 NSIM=4 LWAVE =.FALSE. LCHARG=.FALSE. VOSKOWN =0 # 0 for PBE 1 for PW91 #LCHARG = .FALSE. ISYM = 2 LDAU=.TRUE. LDAUTYPE=2 LDAUL= -1 2 LDAUU= 0 4.2 LDAUJ= 0 0.4 KPOINTS内容： mesh auto 0 G 1 1 1 0 0 0 POSCAR内容： O Ti 1.00000000000000 10.885800000000001 -0.000000000000000 0.000000000000000 -2.619591985440357 7.083109615826699 0.000000000000000 0.000000000000000 0.000000000000000 25.844780000000000 32 16 Selective dynamics Direct 0.0427710000000000 0.0213850000000001 0.0000000000000000 F F F 0.5427710000000001 0.0213850000000000 0.0000000000000000 F F F 0.0427710000000000 0.5213850000000000 0.0000000000000000 F F F 0.5427710000000001 0.5213850000000000 0.0000000000000000 F F F 0.3269660000000001 0.1634830000000001 0.0339360000000000 F F F 0.8269660000000001 0.1634830000000001 0.0339360000000000 F F F 0.3269660000000001 0.6634830000000000 0.0339360000000000 F F F 0.8269660000000001 0.6634830000000000 0.0339360000000000 F F F 0.1801170000000000 0.3400590000000001 0.0582650000000000 T T T 0.6801170000000001 0.3400590000000000 0.0582650000000000 T T T 0.1801170000000000 0.8400590000000006 0.0582650000000000 T T T 0.6801170000000000 0.8400590000000006 0.0582650000000000 T T T 0.4541580000000000 0.4770790000000000 0.0930040000000000 T T T 0.9541580000000002 0.4770790000000002 0.0930040000000000 T T T 0.4541580000000000 0.9770789999999999 0.0930040000000000 T T T 0.9541580000000004 0.9770790000000004 0.0930040000000000 T T T 0.1699280000000002 0.0849640000000002 0.1419120000000000 T T T 0.6699280000000003 0.0849640000000001 0.1419120000000000 T T T 0.1699280000000000 0.5849640000000000 0.1419120000000000 T T T 0.6699280000000002 0.5849640000000000 0.1419120000000000 T T T 0.4454560000000000 0.2227280000000001 0.1741960000000000 T T T 0.9454560000000000 0.2227280000000002 0.1741960000000000 T T T 0.4454560000000001 0.7227280000000005 0.1741960000000000 T T T 0.9454560000000000 0.7227280000000004 0.1741960000000000 T T T 0.3131920000000000 0.4065960000000000 0.2146500000000000 T T T 0.8131920000000000 0.4065960000000002 0.2146500000000000 T T T 0.3131920000000000 0.9065959999999999 0.2146500000000000 T T T 0.8131920000000000 0.9065960000000002 0.2146500000000000 T T T 0.0968840000000001 0.0484420000000001 0.2358600000000000 T T T 0.5968840000000001 0.0484420000000001 0.2358600000000000 T T T 0.0968839999999999 0.5484420000000001 0.2358600000000000 T T T 0.5968840000000000 0.5484420000000000 0.2358600000000000 T T T 0.3632210000000000 0.4316100000000002 0.0282350000000000 F F F 0.8632210000000002 0.4316100000000001 0.0282350000000000 F F F 0.3632210000000000 0.9316100000000004 0.0282350000000000 F F F 0.8632210000000000 0.9316100000000003 0.0282350000000000 F F F 0.1328230000000000 0.0664110000000000 0.0622510000000000 T T T 0.6328230000000001 0.0664110000000000 0.0622510000000000 T T T 0.1328230000000000 0.5664110000000000 0.0622510000000000 T T T 0.6328230000000001 0.5664110000000000 0.0622510000000000 T T T 0.4927520000000001 0.4963760000000004 0.1751870000000001 T T T 0.9927520000000003 0.4963760000000003 0.1751870000000001 T T T 0.4927520000000000 0.9963759999999999 0.1751870000000001 T T T 0.9927520000000003 0.9963760000000006 0.1751870000000001 T T T 0.2623630000000000 0.1311810000000000 0.2047270000000001 T T T 0.7623630000000000 0.1311810000000000 0.2047270000000001 T T T 0.2623630000000000 0.6311810000000004 0.2047270000000001 T T T 0.7623629999999999 0.6311810000000003 0.2047270000000001 T T T POTCAR内容： PAW_PBE O 08Apr2002 6.00000000000000000 parameters from PSCTR are: VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = .000 RMAX = 2.264 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids QCUT = -5.520; QGAM = 11.041 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 -.700 23 1.200 1 .000 23 1.520 1 .600 23 1.520 2 .000 7 1.500 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 163. 160. 159. 156. 154. 151. 148. 146. 142. 139. 137. 134. 130. 126. 123. 119. 115. 111. 108. 102. 98.8 95.2 90.0 86.6 83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4 49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4 23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47 7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37 1.03 .721 .493 .329 .215 .138 .882E-01 .534E-01 .367E-01 .267E-01 .223E-01 .205E-01 .193E-01 .181E-01 .162E-01 .138E-01 .112E-01 .878E-02 .646E-02 .490E-02 .370E-02 .300E-02 .259E-02 .238E-02 .219E-02 .196E-02 .167E-02 .132E-02 .100E-02 .764E-03 .617E-03 .544E-03 .522E-03 .507E-03 .467E-03 .403E-03 .312E-03 .236E-03 .181E-03 .157E-03 .152E-03 .150E-03 .139E-03 .118E-03 END of PSCTR-controll parameters local part 122.832189257630020 .23155445E+02 .23152693E+02 .23149261E+02 .23143544E+02 .23135541E+02 .23125253E+02 .23112681E+02 .23097823E+02 .23080677E+02 .23061237E+02 .23039495E+02 .23015440E+02 .22989059E+02 .22960335E+02 .22929249E+02 .22895777E+02 .22859896E+02 .22821578E+02 .22780793E+02 .22737509E+02 .22 .11925331E+02 .11659614E+02 .11394816E+02 .11131245E+02 .10869211E+02 .10609017E+02 .10350966E+02 .10095354E+02 .98424727E+01 .95926072E+01 .93460340E+01 .91030212E+01 .88638270E+01 .86286987E+01 .83978722E+01 .810566627048E+00 .876118177360E+00 .942254506087E+00 .100904919877E+01 .107660146000E+01 .114503609147E+01 .121450413553E+01 .128518487689E+01 .135728966785E+01 End of Dataset |
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zhaorongfa
木虫 (小有名气)
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- 专业: 金属有机化学
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有没有哪位高手帮忙看一下啊，我的作业怎么没完没了的重复步骤啊？谢谢！ ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: VPU time 2.30: CPU time 2.65 SETDIJ: VPU time 0.13: CPU time 0.13 ---------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: VPU time 2.17: CPU time 2.71 SETDIJ: VPU time 0.13: CPU time 0.13 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- |
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