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honeyiclover

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 94.7
帖子: 18
在线: 15.4小时
虫号: 1272717
注册: 2011-04-21
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] VASP静态自洽一步就结束了急求帮助~！已有2人参与

新手刚开始学习vasp。。优化完成之后进行自洽计算一步就结束了大家帮忙看看哪里出错了。。希望各位赐教~ 谢谢了
INCAR:
SYSTEM=SiTiGd
#ENCUT=350
ISTART=0
ICHARG=2
ISMEAR=1
GGA=PE
SIGMA=0.2
EDIFF=1.0E-05
EDIFFG=-0.01
IBRION=-1
NSW=0
ISIF=3
POTIM=0.05
NBANDS=70
IALGO=48
AMIX=0.2
BMIX=0.0001
#PREC=HIGH
LWAVE=.FALSE.
----------------------------------------------------------
nohup.out:
running on 8 nodes
distr:  one band on 1 nodes, 8 groups
vasp.4.6.31 08Feb07 complex
POSCAR found :  3 types and 6 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...          1
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.915974050995E+02 -0.91597E+02 -0.52053E+03  3240 0.157E+02
RMM: 2 -0.387184740676E+02 0.52879E+02 -0.34199E+02  3240 0.333E+01
RMM: 3 -0.435746895245E+02 -0.48562E+01 -0.26347E+01  3240 0.115E+01
RMM: 4 -0.441281030304E+02 -0.55341E+00 -0.27261E+00  3240 0.412E+00
RMM: 5 -0.441848289084E+02 -0.56726E-01 -0.38363E-01  3240 0.162E+00
RMM: 6 -0.441936782067E+02 -0.88493E-02 -0.61416E-02  3240 0.670E-01
RMM: 7 -0.441951505619E+02 -0.14724E-02 -0.10662E-02  3240 0.285E-01
RMM: 8 -0.441954234219E+02 -0.27286E-03 -0.19676E-03  3240 0.123E-01
RMM: 9 -0.441954840751E+02 -0.60653E-04 -0.46637E-04  8097 0.540E-02
RMM:  10 -0.441954876159E+02 -0.35408E-05 -0.33048E-05  8061 0.138E-02
RMM:  11 -0.441954878150E+02 -0.19912E-06 -0.12673E-06  6575 0.331E-03
RMM:  12 -0.441954878523E+02 -0.37261E-07 -0.23395E-07  5899 0.108E-03 0.113E+01
RMM:  13 -0.439710199354E+02 0.22447E+00 -0.13058E+00  7898 0.206E+00 0.675E+00
RMM:  14 -0.402900333677E+02 0.36810E+01 -0.87594E-02  7353 0.571E-01 0.541E+00
RMM:  15 -0.395784040860E+02 0.71163E+00 -0.42829E-01  7503 0.123E+00 0.204E+00
RMM:  16 -0.397014384813E+02 -0.12303E+00 -0.45612E-02  7877 0.391E-01 0.340E+00
RMM:  17 -0.394848587679E+02 0.21658E+00 -0.12579E-02  7599 0.238E-01 0.743E-01
RMM:  18 -0.394646765417E+02 0.20182E-01 -0.12622E-02  7427 0.228E-01 0.553E-01
RMM:  19 -0.394583418240E+02 0.63347E-02 -0.20903E-03  7749 0.934E-02 0.730E-02
RMM:  20 -0.394583426415E+02 -0.81742E-06 -0.66185E-05  7968 0.196E-02
1 F= -.39458343E+02 E0= -.39456297E+02  d E =-.613752E-02

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