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ZC鑫

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注册: 2016-03-08
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] PWSCF中nscf计算出错"S matrix not positive definite"

运行wannier90-2.1.0自带例子中的PWSCF部分出错"S matrix not positive definite"
按照手册首先
pw.x <Fe.scf> scf.out
然后
pw.x <Fe.nscf> nscf.out
就出错了
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   task #       0
   from cdiaghg : error #       29
   S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
我的Fe.scf文件
&control
calculation='scf'
restart_mode='from_scratch',
pseudo_dir = '../../pseudo/',
outdir='./'
prefix='Fe'
/
&system
ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1,
ecutwfc =120.0
lspinorb=.true.,
noncolin=.true.,
starting_magnetization(1) = -1
occupations='smearing', smearing='cold', degauss=0.02
/
&electrons
startingwfc='random'
diagonalization='cg'
conv_thr=1.0e-8
/
ATOMIC_SPECIES
Fe 55.85 Fe.jry.pbe.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS (automatic)
16 16 16 0 0 0
我的Fe.nscf文件
&control
calculation='nscf'
restart_mode='from_scratch',
pseudo_dir = '../../pseudo/',
outdir='./'
prefix='Fe'
/
&system
ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1,
ecutwfc =120.0
lspinorb=.true.,
noncolin=.true.,
starting_magnetization(1) = -1,
nbnd=28
occupations='smearing', smearing='cold', degauss=0.02
nosym=.true.
/
&electrons
startingwfc='random'
diagonalization='cg'
conv_thr=1.0e-10
/
ATOMIC_SPECIES
Fe 55.85 Fe.jry.pbe.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS crystal
512
  0.00000000  0.00000000  0.00000000  1.953125e-03
  0.00000000  0.00000000  0.12500000  1.953125e-03
后面省略510个K点
另外请教在超算上pwscf如何提交并行的任务

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