24小时热门版块排行榜

>论坛更新日志 (4409)
>休闲灌水 (447)
>虫友互识 (381)
>导师招生 (297)
>文献求助 (272)
>博后之家 (171)
>论文投稿 (150)
>招聘信息布告栏 (132)
>硕博家园 (61)
>学术会议 (52)
>考博 (46)
>基金申请 (37)
>教师之家 (33)
>育儿交流 (32)
>找工作 (30)
>有机交流 (27)

返回列表

赵奇一

新虫 (小有名气)

应助: 1 (幼儿园)
金币: 1311
帖子: 172
在线: 187.9小时
虫号: 2798451
注册: 2013-11-13
性别: GG
专业: 粒子物理学和场论

[求助] 修改K点后，计算nscf过程报错，求解答已有1人参与

按照教程，对K点进行了一定的修改，报错了。输入文件如下：
&control
calculation='nscf'
prefix='Si',
pseudo_dir = './',
outdir='./'
/
&system
ibrav=2, celldm(1) =10.262536, celldm(2) =1.0, celldm(3) =1.0, celldm(4) =0.0, celldm(5) =0.0, celldm(6) =0.0, nat= 8, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300, nbnd=60, occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si  28.8600  Si.pz-vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.0000000000000000 0.0000000000000000 0.0000000000000000
Si 0.0000000000000000 0.5000000000000000 0.5000000000000000
Si 0.5000000000000000 0.0000000000000000 0.5000000000000000
Si 0.5000000000000000 0.5000000000000000 0.0000000000000000
Si 0.7499999999999999 0.2500000000000000 0.7499999999999999
Si 0.2500000000000000 0.2500000000000000 0.2500000000000000
Si 0.2500000000000000 0.7499999999999999 0.7499999999999999
Si 0.7499999999999999 0.7499999999999999 0.2500000000000000
K_POINTS
  81
  0.500000  0.000000  0.000000  1.00
  0.500000  0.025000  0.025000  1.00
  0.500000  0.050000  0.050000  1.00
  0.500000  0.075000  0.075000  1.00
  0.500000  0.100000  0.100000  1.00
  0.500000  0.125000  0.125000  1.00
  0.500000  0.150000  0.150000  1.00
  0.500000  0.175000  0.175000  1.00
  0.500000  0.200000  0.200000  1.00
  0.500000  0.225000  0.225000  1.00
  0.500000  0.250000  0.250000  1.00
  0.500000  0.275000  0.275000  1.00
  0.500000  0.300000  0.300000  1.00
  0.500000  0.325000  0.325000  1.00
  0.500000  0.350000  0.350000  1.00
  0.500000  0.375000  0.375000  1.00
。。。。。。
输出文件如下：

   Program PWSCF v.5.1.2 starts on 19Jul2015 at 14:16:54

   This program is part of the open-source Quantum ESPRESSO suite
   for quantum simulation of materials; please cite
      "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      URL http://www.quantum-espresso.org",
   in publications or presentations arising from this work. More details at
   http://www.quantum-espresso.org/quote

   Serial version
   Waiting for input...
   Reading input from standard input

   Current dimensions of program PWSCF are:
   Max number of different atomic species (ntypx) = 10
   Max number of k-points (npk) =  40000
   Max angular momentum in pseudopotentials (lmaxx) =  3

   Atomic positions and unit cell read from directory:
   ./Si.save/

   Message from routine setup:
   no reason to have ecutrho>4*ecutwfc
   Found symmetry operation: I + (  0.0000 -0.5000 -0.5000)
   This is a supercell, fractional translations are disabled

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine tetrahedra (1):
   cannot remap grid on k-point list
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
我输入的K点是通过教程中的程序得到的。希望大神能给予解答

回复此楼