实验记录-在一个离子步内完成

最新推荐文章于 2024-04-26 12:07:23 发布

aliez.

最新推荐文章于 2024-04-26 12:07:23 发布

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文章标签： linux

本文链接：https://blog.csdn.net/weixin_44295524/article/details/136534405

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把之前运行了很多轮得到的CONTCAR文件里面的内容粘贴到POSCAR里面，再重新提交计算：

(base) [simple@localhost ~]$ cd test/demo/
(base) [simple@localhost demo]$ ls
INCAR  KPOINTS  POSCAR  POTCAR
(base) [simple@localhost demo]$ mpirun -np 8 vasp_std
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on    1 cores,    8 groups
 vasp.6.3.2 27Jun22 (build Jan 11 2024 10:37:52) complex                        
  
 POSCAR found type information on POSCAR MnP S 
 POSCAR found :  3 types and      10 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   !!!           |
|                                                                             |
|     The value NPAR = 6 specified in the INCAR file was overwritten,         |
|     because it was not compatible with the 8 processes available:           |
|     NPAR = 8                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|           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 to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ... GRIDC
 FFT: planning ... GRID_SOFT
 FFT: planning ... GRID
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.515899443660E+03    0.51590E+03   -0.30637E+04 11048   0.113E+03
DAV:   2    -0.117933511560E+02   -0.52769E+03   -0.50466E+03 11456   0.292E+02
DAV:   3    -0.588372685197E+02   -0.47044E+02   -0.46381E+02 12184   0.923E+01
DAV:   4    -0.602717731730E+02   -0.14345E+01   -0.14200E+01 12512   0.167E+01
DAV:   5    -0.603149915643E+02   -0.43218E-01   -0.43169E-01 12744   0.290E+00    0.266E+01
DAV:   6    -0.575312563580E+02    0.27837E+01   -0.19687E+01 12168   0.319E+01    0.206E+01
DAV:   7    -0.574160809159E+02    0.11518E+00   -0.48108E+00 12024   0.214E+01    0.129E+01
DAV:   8    -0.574436037744E+02   -0.27523E-01   -0.58672E-01 11728   0.354E+00    0.623E+00
DAV:   9    -0.574355983662E+02    0.80054E-02   -0.11160E-01 12440   0.249E+00    0.117E+00
DAV:  10    -0.574406531298E+02   -0.50548E-02   -0.37972E-02 11792   0.104E+00    0.555E-01
DAV:  11    -0.574412430853E+02   -0.58996E-03   -0.50464E-03 11816   0.405E-01    0.276E-01
DAV:  12    -0.574414329524E+02   -0.18987E-03   -0.96412E-04 11560   0.136E-01    0.144E-01
DAV:  13    -0.574414736736E+02   -0.40721E-04   -0.13894E-04 11728   0.776E-02    0.851E-02
DAV:  14    -0.574415020580E+02   -0.28384E-04   -0.40725E-05 10832   0.337E-02    0.232E-02
DAV:  15    -0.574415103586E+02   -0.83006E-05   -0.12476E-05  7728   0.197E-02
   1 F= -.57441510E+02 E0= -.57441510E+02  d E =-.574415E+02  mag=    10.0002
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.809E-04 g(S)=  0.272E-03 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.353E-03
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
(base) [simple@localhost demo]$ cd test/mnps3/
bash: cd: test/mnps3/: 没有那个文件或目录
(base) [simple@localhost demo]$