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[求助]
各位大侠进来看一下哇，计算石墨烯态密度时出现警告，是什么意思？
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警告信息：warning:small aliasing(wrap around )errors must be expected INCAR: ENCUT=900 ISTART=1 ICHARG=11 ISMEAR=-5 RWIGS=1.630 NEDOS=1000 NPAR=4 PREC=Accurate KPOINTS: Automatic generation 0 Monhkorst-Pack 25 25 1 0.0 0.0 0.0 DOSCAR内容： 8 8 1 0 0.4768423E+02 0.4919024E-09 0.4919024E-09 0.1820440E-08 0.5000000E-15 1.000000000000000E-004 CAR unknown system 是哪个参数设错了吗？请诸位大侠多多指教 下面是计算中的程序运行： miller@linux-fta2:~/Graphene/Graphene parameter confirm 2X2 supercell> mpirun -np 8 vasp running on 8 nodes distr: one band on 2 nodes, 4 groups vasp.5.2.12 11Nov11 complex POSCAR found : 1 types and 8 ions LDA part: xc-table for Ceperly-Alder, standard interpolation found WAVECAR, reading the header number of k-points has changed, file: 64 present: 169 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 ...( 1 ) reading WAVECAR the WAVECAR file was read sucessfully charge-density read from file: unknown entering main loop N E dE d eps ncg rms rms(c) DAV: 1 -0.785625904418E+02 -0.78563E+02 -0.87913E+02 10336 0.937E+01 DAV: 2 -0.807586776550E+02 -0.21961E+01 -0.21627E+01 9792 0.208E+01 DAV: 3 -0.808018902474E+02 -0.43213E-01 -0.43183E-01 11816 0.288E+00 DAV: 4 -0.808028935706E+02 -0.10033E-02 -0.10030E-02 9992 0.390E-01 DAV: 5 -0.808029253733E+02 -0.31803E-04 -0.31797E-04 7880 0.598E-02 1 F= -.80802925E+02 E0= -.80802925E+02 d E =0.000000E+00 writing wavefunctions ----------------------------------------------------------------------------- | | | 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 partial DOS and the PROCAR file are not evaluated for NPAR/=1 | | please rerun with NPAR=1 | | | ----------------------------------------------------------------------------- miller@linux-fta2:~/Graphene/Graphene parameter confirm 2X2 supercell> [ 来自小组 石墨烯 ] [ Last edited by 甲斐之虎 on 2013-10-5 at 21:11 ] |
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11楼2013-10-11 15:16:35
chuanghua304
禁虫 (职业作家)
★ ★
identation: 金币+2, 谢谢指教 2013-10-09 10:34:03
identation: 金币+2, 谢谢指教 2013-10-09 10:34:03
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2楼2013-10-09 09:10:38
yuraining
木虫 (小有名气)
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3楼2013-10-09 10:17:44
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多谢大侠指教！我已经试验出来了，设置成NPAR=1就好了，不过我电脑是8核，看手册不是说要NPAR=4吗？另外LORBIT怎么设置呢？我设置的是=11，看手册是： VASP.4.6 behaviour: integer RWIGS line in INCAR files written 0 line required DOSCAR and PROCAR file 1 line required DOSCAR and lm decomposed PROCAR file 2 line required DOSCAR and lm decomposed PROCAR file + phase factors 5 line required PROOUT file 10 not read DOSCAR and PROCAR file 11 not read DOSCAR and lm decomposed PROCAR file 12 not read DOSCAR and lm decomposed PROCAR file + phase factors 这几个都是什么意思？那个PROCAR file + phase factors是什么意思？请大侠指教 |
4楼2013-10-09 10:32:53