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注册: 2014-09-15
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专业: 凝聚态物性 II ：电子结构

[求助] 求助VASP基本问题，急！！已有2人参与

我在用VASP算一个4x4的类石墨烯结构表面吸附一个三原子分子的问题，还停留在几何优化上，共使用8个核，但计算速度极慢，感觉和单机的速度差不多，电子很难收敛，以下是我的nohup文件和INCAR文件的设置，nohup文件第一行的warning是什么意思？基底和吸附结构我是分别优化之后才放在一起的，为什么还会算的这么慢呢？求大神帮助。
nohup.out文件的一部分

WARNING: Unable to read mpd.hosts or list of hosts isn't provided. MPI job will be run on the current machine only.
running on 8 nodes
distr:  one band on 1 nodes, 8 groups
vasp.5.2.2 15Apr09 complex
POSCAR found :  3 types and 36 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.726763155688E+03 0.72676E+03 -0.33909E+04  2520 0.550E+02
DAV: 2 -0.531792977301E+02 -0.77994E+03 -0.74614E+03  3464 0.155E+02
DAV: 3 -0.164243744258E+03 -0.11106E+03 -0.10788E+03  2944 0.579E+01
DAV: 4 -0.170677151460E+03 -0.64334E+01 -0.63670E+01  3256 0.202E+01
DAV: 5 -0.170909689250E+03 -0.23254E+00 -0.23204E+00  3488 0.341E+00
DAV: 6 -0.170918095212E+03 -0.84060E-02 -0.84011E-02  3480 0.674E-01 0.359E+01
DAV: 7 -0.237577611800E+03 -0.66660E+02 -0.29439E+02  3240 0.729E+01 0.577E+01
DAV: 8 -0.145147607684E+03 0.92430E+02 -0.22476E+02  3128 0.517E+01 0.360E+01
DAV: 9 -0.139360699744E+03 0.57869E+01 -0.70471E+01  3456 0.101E+02 0.349E+01
DAV:  10 -0.130516999014E+03 0.88437E+01 -0.11300E+01  3312 0.873E+00 0.213E+01
DAV:  11 -0.138882301083E+03 -0.83653E+01 -0.30765E+01  3576 0.112E+01 0.213E+01
DAV:  12 -0.146196021374E+03 -0.73137E+01 -0.79004E+00  3304 0.131E+01 0.768E+00
DAV:  13 -0.150986647654E+03 -0.47906E+01 -0.50411E+00  3528 0.427E+00 0.151E+01
DAV:  14 -0.152545938915E+03 -0.15593E+01 -0.62658E-01  3312 0.192E+00 0.140E+01
DAV:  15 -0.151688868778E+03 0.85707E+00 -0.11066E+00  2968 0.226E+00 0.931E+00
DAV:  16 -0.154083519663E+03 -0.23947E+01 -0.19894E+00  3288 0.197E+00 0.575E+00
DAV:  17 -0.156653795266E+03 -0.25703E+01 -0.18565E+00  3200 0.353E+00 0.473E+00
DAV:  18 -0.159694168124E+03 -0.30404E+01 -0.19810E+00  3080 0.354E+00 0.491E+00

INCAR文件

SYMTEM = b-MnCL3  unitcell

ISTART = 0
ICHARG=2
ISIF=2
ISMEAR = 0  ! Gaussian smearing
SIGMA=0.2
POTIM=0.1
ISPIN = 2  ! spin polarized calculation
NSW = 500  ! ionic steps
EDIFF = 1.0e-04
EDIFFG = -0.03
NELM = 300
NELMDL=6
WEIMIN=0
IBRION =2 ! use the conjugate gradient algorithm
ECUT= 450
PREC = Normal
VOSKOWN=1
LWAVE=F
LCHARG=F
LREAL=Auto
ALGO=38

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