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nanyi

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专业: 凝聚态物性 II ：电子结构

[求助] 这个 HSE06自洽计算单点能的输出正常吗？

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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yanyuan55

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