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huangye2001

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专业: 凝聚态物性 II ：电子结构

[交流] 【求助】Abinit的自带教程怎么有问题那？已有4人参与

我用的是Abinit6。0。2，我是个新手，学习它的基本课程，lesson1 , lesson2都没事，可是lesson3, lesson4就没法学习了，因为它的教程明明说only a few seconds，可是我的电脑运行了而个多小时也没有结果。我的电脑是双核的，我不知道是不是教程本身有问题，还是什么原因求各位帮忙！！！下面我计算的lesson3的t35.in的log的最后部分
== DATASET  1

dtsetcopy : copying area  algalch the actual size (    1) of the index (    1)  differs from its standard size (    0)
dtsetcopy : copying area  atvshift the actual size (    0) of the index (    3)  differs from its standard size (    2)
dtsetcopy : copying area  istwfk    the actual size ( 40) of the index (    1)  differs from its standard size ( 10)
dtsetcopy : copying area  kberry    the actual size ( 20) of the index (    2)  differs from its standard size (    1)
dtsetcopy : copying area  nband    the actual size ( 40) of the index (    1)  differs from its standard size (    1)
dtsetcopy : copying area  kpt       the actual size ( 40) of the index (    2)  differs from its standard size ( 10)
dtsetcopy : copying area  kptns    the actual size ( 40) of the index (    2)  differs from its standard size ( 10)
dtsetcopy : copying area  mixalch the actual size (    1) of the index (    1)  differs from its standard size (    0)
dtsetcopy : copying area  mixalch the actual size (    1) of the index (    2)  differs from its standard size (    0)
dtsetcopy : copying area  occ_orig the actual size ( 320) of the index (    1)  differs from its standard size ( 50)
dtsetcopy : copying area  shiftk    the actual size (    8) of the index (    2)  differs from its standard size (    1)
dtsetcopy : copying area  wtk       the actual size ( 40) of the index (    1)  differs from its standard size ( 10)
  getdim_nloc : enter
  pspheads(1)%nproj(0:3)=          1          1          0          0

getdim_nloc : deduce lmnmax  = 4, lnmax  = 2,
                  lmnmaxso= 4, lnmaxso= 2.
Exchange-correlation functional for the present dataset will be:
  LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
  S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)

Unit cell volume ucvol=  2.6663072E+02 bohr^3
Angles (23,13,12)=  6.00000000E+01  6.00000000E+01  6.00000000E+01 degrees

getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  20  20  20
      ecut(hartree)=    8.000 => boxcut(ratio)= 2.17426
- pspatm: opening atomic psp file ../../../Psps_for_tests/14si.pspnc
  Troullier-Martins psp for element  Si       Thu Oct 27 17:31:21 EDT 1994
  14.00000 4.00000 940714             znucl, zion, pspdat
1 1 2 2    2001 0.00000    pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.907  14.692 1 2.0872718       l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000    rms, ekb1, ekb2, epsatm
1 2.617 4.181 1 2.0872718       l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000    rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.0872718       l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000    rms, ekb1, ekb2, epsatm
1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
求各位帮忙，不胜感激

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