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nanyi金虫 (小有名气)
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[求助]
这个 HSE06自洽计算单点能的输出 正常吗？
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初学杂化泛函计算，按照手册和网上教程设置的INCAR参数。提交任务后，计算log文件输出如下， 不知道是不是算在正常计算了？ PS, 同等精度下，HSE06计算的时间是一般 GGA-PBE的几倍啊？ running on 60 total cores distrk: each k-point on 60 cores, 1 groups distr: one band on 1 cores, 60 groups using from now: INCAR vasp.5.3.3 18Dez12 (build Sep 04 2013 19:08:09) complex POSCAR found type information on POSCAR In V Se POSCAR found : 3 types and 64 ions scaLAPACK will be used ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend that you set | | NPAR = 4 - approx SQRT( number of cores) | | (number of cores/NPAR must be integer) | | This setting will greatly improve the performance of VASP for DFT. | | The default NPAR=number of cores might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing. | | Unfortunately you need to use the default for hybrid, GW and RPA | | calculations. | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of bands has changed, file: 210 present: 240 trying to continue reading WAVECAR, but it might fail POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... reading WAVECAR random initialization beyond band 211 the WAVECAR file was read sucessfully initial charge from wavefunction entering main loop N E dE d eps ncg rms ort N E dE rms(c) ROT: 1 -0.278127130570E+03 -0.27813E+03 0.220E+00 ROT: 2 -0.277898022118E+03 0.22911E+00 0.150E+00 ROT: 3 -0.277826992715E+03 0.71029E-01 0.486E-01 ROT: 4 -0.277798350844E+03 0.28642E-01 0.194E-01 ROT: 5 -0.277791818155E+03 0.65327E-02 0.111E-01 ROT: 6 -0.277790294553E+03 0.15236E-02 0.584E-02 gam= 0.000 g(H,U,f)= 0.340E+01 0.243E+01 0.127E-12 ort(H,U,f) = 0.000E+00 0.00 0E+00 0.000E+00 SDA: 1 -0.281086112307E+03 -0.28109E+03 -0.23332E+01 2160 0.583E+01 0.000E+00 N E dE rms(c) ROT: 1 -0.279040152702E+03 -0.12483E+01 0.463E+00 ROT: 2 -0.279023113323E+03 0.17039E-01 0.275E+00 ROT: 3 -0.279018662610E+03 0.44507E-02 0.877E-01 ROT: 4 -0.279011762148E+03 0.69005E-02 0.823E-02 gam= 0.382 g(H,U,f)= 0.124E+01 0.269E+00 0.662E-57 ort(H,U,f) = 0.163E+01 0.59 9E+00 0.157E-56 DMP: 2 -0.282643962523E+03 -0.15579E+01 -0.94170E+00 2160 0.150E+01 0.222E+01 N E dE rms(c) ROT: 1 -0.279714799936E+03 -0.69614E+00 0.474E+00 ROT: 2 -0.279698828138E+03 0.15972E-01 0.285E+00 ROT: 3 -0.279690799906E+03 0.80282E-02 0.130E+00 ROT: 4 -0.279688573992E+03 0.22259E-02 0.611E-02 gam= 0.382 g(H,U,f)= 0.267E+00 0.518E-01 0.253E-19 ort(H,U,f) = 0.566E+00 0.46 8E-01-0.132E-18 DMP: 3 -0.283230920902E+03 -0.58696E+00 -0.22112E+00 2160 0.319E+00 0.613E+00 N E dE rms(c) ROT: 1 -0.265168073848E+03 0.14523E+02 0.317E+00 ROT: 2 -0.265052187333E+03 0.11589E+00 0.186E+00 ROT: 3 -0.265021368516E+03 0.30819E-01 0.108E+00 ROT: 4 -0.265007219416E+03 0.14149E-01 0.204E-01 ROT: 5 -0.265005499343E+03 0.17201E-02 0.105E-01 gam= 0.382 g(H,U,f)= 0.736E+04 0.390E+04 0.113E+05 ort(H,U,f) =-0.551E+02-0.31 3E+05-0.906E+05 DMP: 4 0.166334492820E+04 0.19466E+04 0.96091E+04 2160 0.226E+05- 0.122E+06 N E dE rms(c) ROT: 1 -0.147641318676E+03 0.11737E+03 0.146E+01 ROT: 2 -0.121415142806E+03 0.26226E+02 0.117E+01 ROT: 3 -0.110576915423E+03 0.10838E+02 0.976E+00 ROT: 4 -0.957184692599E+02 0.14858E+02 0.336E+00 ROT: 5 -0.924053042087E+02 0.33132E+01 0.205E+00 ROT: 6 -0.918000356176E+02 0.60527E+00 0.120E+00 ROT: 7 -0.917193312001E+02 0.80704E-01 0.625E-01 gam= 0.382 g(H,U,f)= 0.298E+04-0.150E+03-0.149E+01 ort(H,U,f) = 0.156E+04-0.69 8E+01 0.674E+01 DMP: 5 0.102173500768E+04 -0.64161E+03 -0.13690E+04 2160 0.283E+04 0.156E+04 N E dE rms(c) ROT: 1 -0.839075082508E+01 0.83409E+02 0.777E+00 ROT: 2 -0.663918097412E+01 0.17516E+01 0.552E+00 ROT: 3 -0.617057690223E+01 0.46860E+00 0.502E+00 ROT: 4 -0.529155869942E+01 0.87902E+00 0.357E+00 ROT: 5 -0.501989418629E+01 0.27166E+00 0.125E+00 |
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