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¹ù·¼8888

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[ÇóÖú] VSAP¼ÆËãÖгöÏÖÕâ¸öÌáʾÊÇʲôÎÊÌâ°¡£¬Çó¸ßÊÖ ÒÑÓÐ2È˲ÎÓë

running on    4 nodes
distr:  one band on    4 nodes,    1 groups
vasp.4.6.36 17Feb09 complex
POSCAR found :  2 types and   16 ions
LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro

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|                                                                             |
|           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   !!!           |
|                                                                             |
|      Full k-point grid generated                                            |
|      Inversion symmetry is not applied                                      |
|                                                                             |
-----------------------------------------------------------------------------

WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...           1
reading WAVECAR
charge-density read from file: FePt                                    
magnetization density read from file 1
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.120370466258E+04    0.12037E+04   -0.18002E+04******   0.223E+02
DAV:   2    -0.265987527721E+01   -0.12064E+04   -0.11437E+04******   0.205E+02
DAV:   3    -0.106976558636E+03   -0.10432E+03   -0.86964E+02******   0.587E+01
DAV:   4    -0.113317149720E+03   -0.63406E+01   -0.60954E+01******   0.152E+01
DAV:   5    -0.113500973539E+03   -0.18382E+00   -0.18336E+00******   0.224E+00
DAV:   6    -0.113508621144E+03   -0.76476E-02   -0.76448E-02******   0.438E-01
DAV:   7    -0.113508858557E+03   -0.23741E-03   -0.23736E-03******   0.765E-02
DAV:   8    -0.113508869363E+03   -0.10806E-04   -0.10803E-04789194   0.166E-02
   1 F= -.11350887E+03 E0= -.11350887E+03  d E =0.000000E+00  mag=     0.0000     0.0000    17.4810
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mywai520

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ÒýÓûØÌû:
4Â¥: Originally posted by ¹ù·¼8888 at 2014-04-18 16:48:49
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5Â¥2014-04-18 17:06:23
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mywai520

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¹ù·¼8888: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, лл´óÉñ 2014-04-22 08:30:33
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if the k-mesh is changed, the old charge density is of course not a self-consistent solution with respect to the new mesh, therefore the stress and forces are not necessarily correct if the run is not converged to self-consistency itself.
also, the read k-points from WAVECAR (and the respective wavefunction coefficients) may differ from the newly generated k-mesh (and hence be inconsistent)
2Â¥2014-04-17 19:36:08
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3Â¥2014-04-18 08:00:18
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¹ù·¼8888

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ÒýÓûØÌû:
2Â¥: Originally posted by mywai520 at 2014-04-17 19:36:08
Äã·Ç×ÔÇ¢¼ÆËãµÄ²ÎÊý¸ú×ÔÇ¢¼ÆË㲻ͬ£º¾ßÌå¿´ÒÔÏÂÓ¢ÎÄ˵Ã÷£º
if the k-mesh is changed, the old charge density is of course not a self-consistent solution with respect to the new mesh, therefore the stress ...

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4Â¥2014-04-18 16:48:49
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