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zmj110木蟲 (小有名氣)
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[交流]
【求助】VASP計(jì)算cluster出錯(cuò)！ 已有2人參與
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maximum and minimum number of plane-waves per node : ************ maximum number of plane-waves: ****** maximal index in each direction: IXMAX= 65 IYMAX= 65 IZMAX= 65 IXMIN=-65 IYMIN=-65 IZMIN=-65 WARNING: wrap around error must be expected set NGX to 262 WARNING: wrap around error must be expected set NGY to 262 WARNING: wrap around error must be expected set NGZ to 262 real space projection operators: total allocation : 4342.73 KBytes max/ min on nodes : 4342.73 4342.73 parallel 3dFFT wavefunction: minimum data exchange during FFTs selected (reduces bandwidth) parallel 3dFFT charge: minimum data exchange during FFTs selected (reduces bandwidth) For storing wavefunctions 4911.22 MBYTES are necessary For predicting wavefunctions 9989.13 MBYTES are necessary Broyden mixing: mesh for mixing (old mesh) NGX =131 NGY =131 NGZ =131 (NGX =336 NGY =336 NGZ =336) gives a total of ****** points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 420.0000000 magnetization Type :quit 我是VASP的初學(xué)者，想用vasp計(jì)算cluster,把晶格子選到了40埃，可是計(jì)算總是出錯(cuò)，深感困惑，不知哪位高手能指點(diǎn)迷津？小妹萬分感謝！ |
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fanchen021
鐵桿木蟲 (正式寫手)
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2樓2010-09-16 14:38:02
zmj110
木蟲 (小有名氣)
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- 性別: MM
- 專業(yè): 理論和計(jì)算化學(xué)
VASP計(jì)算cluster出錯(cuò)！
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INCAR文件 general: SYSTEM = mv ISTART = 0 ; ICHARG= 2 ENCUT = 400 ; PREC = medium ISMEAR = 2 ; SIGMA = 0.2 LREAL = Auto dynamic: IBRION = 3 NSW = 250 POTIM = 0.10 EDIFFG = -0.035 IALGO = 48 POCAR文件 mv 1.0000000 45.000000 0.00000000 0.00000000 0.0000000 45.0000000 0.00000000 0.0000000 0.00000000 45.0000000 25 48 30 4 Selective dynamics Cart 9.99380000 10.03060000 19.16580000 T T T 10.51490000 11.00290000 16.17940000 T T T 9.42720000 9.01810000 16.19690000 T T T 10.72840000 13.06730000 18.52410000 T T T 10.80340000 10.73340000 9.27890000 F F F 10.90030000 7.16590000 20.18920000 T T T 7.10660000 9.05090000 18.25280000 T T T 9.29700000 9.10240000 9.22290000 F F F 13.04440000 9.40890000 19.87870000 F F F 19.71310000 10.94600000 17.54240000 F F F 9.59710000 19.78900000 21.07710000 F F F 19.95280000 9.54650000 19.28380000 F F F 11.21350000 19.83770000 19.51720000 T T T 8.93280000 10.58520000 22.12150000 T T T 10.93920000 9.54160000 22.16840000 T T T 9.40270000 6.95900000 18.50320000 T T T 9.12990000 12.94030000 20.12210000 T T T 6.94690000 10.76120000 19.72860000 T T T 12.88740000 10.86790000 18.15500000 T T T 11.05340000 0.31250000 20.90910000 F F F 9.78830000 0.00000000 19.11540000 F F F 0.00000000 10.69980000 18.96260000 F F F 0.26450000 9.16400000 17.38530000 F F F 10.70750000 9.50890000 29.09880000 F F F 8.69340000 10.49680000 28.97650000 F F F 9.97750000 10.00240000 15.61630000 T T T 9.96280000 13.56990000 19.40210000 T T T 10.08930000 9.96840000 9.88650000 F F F 10.17180000 6.49520000 19.39940000 T T T 6.46050000 9.90840000 18.92670000 T T T 13.53660000 10.14260000 18.96800000 T T T 19.22810000 10.17710000 18.53790000 F F F 10.29510000 19.20240000 20.27190000 F F F 9.91960000 10.05670000 22.71990000 T T T 10.53590000 11.04700000 13.43100000 T T T 9.47750000 8.88050000 13.46220000 T T T 10.96790000 15.77710000 18.87610000 T T T 10.55620000 11.01750000 12.05100000 T T T 11.01190000 4.44290000 20.52130000 T T T 4.37850000 8.98440000 17.92980000 T T T 9.49680000 8.85520000 12.07980000 T T T 15.78420000 9.40460000 19.72250000 T T T 16.98570000 10.93740000 17.73140000 T T T 9.31790000 17.00940000 20.74570000 T T T 17.15990000 9.42420000 19.60840000 T T T 11.06230000 17.14120000 19.07840000 T T T 8.77040000 10.55770000 24.86060000 T T T 10.94540000 9.50830000 24.91190000 T T T 9.47570000 4.22660000 18.67620000 T T T 9.22590000 15.64710000 20.54390000 T T T 4.22930000 10.87130000 19.42260000 T T T 15.60870000 10.91920000 17.84870000 T T T 9.99340000 9.97920000 14.14040000 T T T 10.05140000 15.02830000 19.60830000 T T T 10.02890000 9.92660000 11.36540000 T T T 10.22150000 5.02590000 19.53530000 T T T 4.99360000 9.91850000 18.75820000 T T T 15.00660000 10.15360000 18.84290000 T T T 17.76140000 10.19070000 18.61430000 T T T 10.23640000 17.75770000 20.01480000 T T T 9.87750000 10.04090000 24.19400000 T T T 11.05350000 3.06890000 20.64640000 T T T 3.00750000 9.00210000 17.77110000 T T T 8.72750000 10.54100000 26.24190000 T T T 9.52520000 2.85050000 18.80150000 T T T 2.85640000 10.88610000 19.25970000 T T T 2.23410000 9.94910000 18.43760000 T T T 10.31580000 2.26060000 19.78530000 T T T 10.90590000 9.49510000 26.29170000 T T T 10.42490000 0.79710000 19.99510000 F F F 0.77120000 9.89360000 18.20750000 F F F 9.79740000 10.01000000 26.95780000 T T T 9.80460000 9.96800000 28.42580000 F F F 10.93920000 11.89370000 13.99370000 T T T 9.07350000 8.04990000 14.04750000 T T T 11.60150000 15.25980000 18.15020000 T T T 10.98350000 11.83000000 11.45520000 T T T 11.58550000 5.09750000 21.18370000 T T T 5.00680000 8.25060000 17.41690000 T T T 9.12700000 7.95870000 11.56620000 T T T 15.27930000 8.81360000 20.49170000 T T T 17.47880000 11.53150000 16.95730000 T T T 8.68990000 17.53570000 21.47130000 T T T 17.81000000 8.85440000 20.27970000 T T T 11.77830000 17.74710000 18.51650000 T T T 7.95040000 10.96900000 24.26540000 T T T 11.79980000 9.11120000 24.35660000 T T T 8.85840000 4.71290000 17.91580000 T T T 8.51870000 15.02850000 21.10350000 T T T 4.74040000 11.59820000 20.05980000 T T T 14.96740000 11.49310000 17.17390000 T T T 20.68970000 10.84940000 17.60020000 F F F 8.72320000 8.62950000 9.85980000 F F F 11.14960000 20.78220000 19.78250000 F F F 0.55530000 11.17910000 19.61050000 F F F 9.35460000 0.54400000 18.42730000 F F F 7.86620000 10.93830000 26.78550000 T T T 11.72360000 9.08900000 26.89530000 T T T 8.82680000 10.40980000 29.94670000 F F F 11.65640000 2.56800000 21.41030000 T T T 2.48300000 8.28960000 17.12680000 T T T 8.91410000 2.25220000 18.11340000 T T T 2.28600000 11.66910000 19.77560000 T T T 10.99710000 11.22660000 18.03550000 T T T 9.01200000 8.79400000 18.06930000 T T T 11.20410000 9.07010000 20.31900000 T T T 8.77780000 11.05020000 20.25760000 T T T 謝謝您！我把INCAR和POSCAR貼出來了！ |
3樓2010-09-16 15:11:28
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