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guoshukuan銅蟲 (小有名氣)
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[求助]
vasp5.2運(yùn)行終止
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在用vasp5.2計(jì)算總能時(shí)，只輸出幾個(gè)能量后就不再輸出了，但top查看程序還在運(yùn)行，能量還是正的，不知是什么原因，請高手指點(diǎn)，謝謝了。INCAR和report 如下： [lyhua@nd1 68-56]$ cat report running on 8 nodes distr: one band on 1 nodes, 8 groups vasp.5.2.8 07Jul10 complex POSCAR found : 3 types and 96 ions LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 2 ) reading WAVECAR WARNING: DENMP: can't reach specified precision Number of Electrons is NELECT = 390.999999999894 entering main loop N E dE d eps ncg rms ort DAV: 1 0.124385597703E+05 0.12439E+05 -0.52631E+05 7936 0.169E+03 DAV: 2 0.318507160083E+04 -0.92535E+04 -0.87912E+04 7936 0.632E+02 DAV: 3 0.943144155857E+03 -0.22419E+04 -0.21085E+04 7936 0.248E+02 DAV: 4 0.295596939558E+03 -0.64755E+03 -0.60190E+03 7936 0.137E+02 DAV: 5 0.865164910411E+02 -0.20908E+03 -0.19775E+03 7936 0.813E+01 [lyhua@nd1 68-56]$ cat INCAR general: System = Fe and vacancy in sigma3 GB GGA=PS LHFCALC= .TRUE. ; HFSCREEN=0.2 TIME=0.4 PRECFOCK=A ENCUT=320 ALGO=Damped ; IALGO=53 ISTART=0 ; ICHARG=2 IBRION=1 ; SIGMA=0.1 EDIFF=0.00001 ; EDIFFG= -0.01 LWAVE= .F. ; LREAL=Auto NSW=60 AEXX=0.25 NELMIN=5 ISIF=2 NFREE=10 ISMEAR=0 MAGMON=93*0 2*4 1*0 VOSKOWN=0 MAXMIX=80 AMIX=0.2 BMIX=0.0001 AMIX_MAG=0.8 BMIX_MAG=0.0001 |
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guoshukuan
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3樓2011-12-26 08:49:52
liliangfang
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【答案】應(yīng)助回帖
★ ★
感謝參與，應(yīng)助指數(shù) +1
WDD880227(金幣+2): 謝謝交流~~~ 2011-12-26 10:48:28
感謝參與，應(yīng)助指數(shù) +1
WDD880227(金幣+2): 謝謝交流~~~ 2011-12-26 10:48:28
| GGA=PS不知道你的贗勢里面改了沒事，你的提示是到不到精度，算了前面幾步，如果一直等下去就會(huì)出現(xiàn)錯(cuò)誤提示啦，建議調(diào)低收斂精度，F(xiàn)or the damped MD algorithm ( IALGO = 53, ALGO = Damped), a sensible TIME step is even more important. In this case TIME is not automatically adjusted, and the user is entirely responsible to chose an appropriate value. Too small time-steps slow the convergence significantly, whereas too large values will always lead to divergence. It is sensible to optimize this value, in particular, if many different configurations are considered for a particular system. It is recommended to start with a small step size TIME, and to increase TIME by a factor 1.2 until the calculations diverge. The largest stable step TIME should then be used for all calculations. |
2樓2011-12-25 22:10:15
guoshukuan
銅蟲 (小有名氣)
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|
我將TIME分別改為0.2， 0.1。 還是會(huì)報(bào)錯(cuò)，求指點(diǎn)。錯(cuò)誤如下： [lyhua@nd1 68-56]$ cat report running on 8 nodes distr: one band on 1 nodes, 8 groups vasp.5.2.8 07Jul10 complex POSCAR found : 3 types and 96 ions LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ...( 2 ) reading WAVECAR WARNING: DENMP: can't reach specified precision Number of Electrons is NELECT = 390.999999999894 entering main loop N E dE d eps ncg rms ort DAV: 1 0.124385597703E+05 0.12439E+05 -0.52631E+05 7936 0.169E+03  |
4樓2011-12-26 10:35:27
guoshukuan
銅蟲 (小有名氣)
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5樓2012-07-17 23:13:14
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