|
我把我的求助帖搬过来了,麻烦帮我看一下。
在重复Ni的费米面计算时(Examples-6.1/PP/example02),到态密度这一步,非自洽pw.x <ni.dos.in> ni.dos.out结束后,进行总态密度计算时,输入dos.x <ni.dos2,in> ni.dos2.out时提示:
Program DOS v.6.1 (svn rev. 13369) starts on 7Jun2018 at 4:35:17
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
Parallel version (MPI), running on 1 processors
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
ni.dos.in:
&control
calculation='nscf'
prefix='ni',
pseudo_dir = './',
outdir='./tmp'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
12 12 12 0 0 0
ni.dos2,in:
&dos
outdir='./tmp'
prefix='ni',
fildos='ni.dos',
Emin=5.0, Emax=25.0, DeltaE=0.1
/
请问nr1, nr2, nr3是之前输出过这个找不到吗?应该怎么解决啊?谢谢 |
|