| 查看: 2246 | 回复: 4 | ||||
[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» 收录本帖的淘帖专辑推荐
 pwscf |
» 猜你喜欢
澳大利亚 Murdoch University 全奖博士招生（3个名额）地质化工冶金领域
已经有16人回复
-
FileCode能看出啥？
已经有27人回复
-
欢迎发来filecode的Mz6后的代码验证其规律
已经有12人回复
-
静等基金结果
已经有19人回复
-
阿姨
已经有3人回复
-
有时候，自然基金真的不能太认真 （我的申报经验）
已经有6人回复
-
filecode
已经有16人回复
-
重要来源：本周末出结果
已经有10人回复
-
咱们一起用铁证分析2026国家社科基金中标与否
已经有6人回复
-
不应该看fileCode
已经有9人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- CH4在MOF-5中的自扩散系数计算
已经有29人回复
- 通信产品辐射发射超标问题的解决
已经有0人回复
2楼2015-07-19 16:19:51
3楼2015-07-20 00:40:06
4楼2015-07-20 00:49:27
5楼2015-07-20 01:48:44
