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[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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