1.关键词错误

报错A：

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     
     Error in routine  read_namelists (2):
      could not find namelist &control
      
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   
   Error in routine  read_namelists (2):
    could not find namelist &control
      
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

原因：

forc_conv_thr=1.0d-5写成了 force_conv_thr=1.0d-5

注意关键词啊！

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    Error in routine pw2wannier90 (1):
    reading inputpp namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

原因：提交任务的脚本里少了识别文件参数 -i 所导致的，即

1	srun --mpi=pmi2 $EXEC silicon.pw2wan \| tee silicon.pw2wan.out

正确的应该是

1	srun --mpi=pmi2 $EXEC -i silicon.pw2wan \| tee silicon.pw2wan.out

报错B：

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  control_checkin (1):
      calculation "vc_relax" not allowed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  control_checkin (1):
      calculation "vc_relax" not allowed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

原因：

官网指南

calculation	CHARACTER
Default:	'scf'
A string describing the task to be performed. Options are:
            
'scf'
            
'nscf'
            
'bands'
            
'relax'
            
'md'
            
'vc-relax'
            
'vc-md'
(vc = variable-cell).

很明显这里不是vc_relax而是vc-relax

注意关键词啊！

报错C：


     Program PWSCF v.6.6 starts on 24Dec2020 at 12:40:16

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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    36 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      36
     Fft bands division:     nmany     =       1
     Reading input from pw.graphene.relax.in

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  read_namelists (1):
      bad line in namelist &system: "  ecut = 30, ecutrho=300,," (error could be in the previous line)
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** STEP 1693636.0 ON comput126 CANCELLED AT 2020-12-24T12:40:17 ***
srun: error: comput126: tasks 0-35: Killed

原因：

&SYSTEM
  ibrav = 4, celldm(1) = 2.46772, nat = 2, ntyp = 1,
  ecut = 30, ecutrho=300,,
  occupations='smearing', smearing='gaussian', degauss=0.01,
/

这里多打了一个,
还有这里应该ecutwfc打成了ecut

注意细节啊！

2.提交任务脚本格式错误

报错：

#SBATCH --job-name=qe
#SBATCH -N 1
#SBATCH --ntasks-per-node=36
#SBATCH --time=72:00:00
#SBATCH -p regular

module load compiler/intel/intel-compiler-2019u3
module load mpi/intelmpi/2019u3
srun --mpi=pmi2 /public/home/wn970413/qe/q-e-qe-6.6-intel/bin

原因：

srun --mpi=pmi2 /public/home/wn970413/qe/q-e-qe-6.6-intel/bin
需要加要执行的文件名还有输出的文件名，具体为：

--mpi


# 3.qe中关于*.in文件不完整带来的错误

## 报错：

run: Job step aborted: Waiting up to 32 seconds for job step to finish.
Program PWSCF v.6.6 starts on 24Dec2020 at 21:22:21

 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);
     "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
      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    36 processors

 MPI processes distributed on     1 nodes
 R & G space division:  proc/nbgrp/npool/nimage =      36
 Fft bands division:     nmany     =       1
 Reading input from pw.graphene.relax.in

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_namelists (2):
could not find namelist &cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

 stopping ...

 stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1	## 原因：由于*.in文件中缺少 `NMAELIST &CELL`

&CONTROL
calculation=’vc-relax’,
restart_mode=’from_scratch’
prefix=’Graphene_relax’,
pseudo_dir = ‘../pseudo/‘,
outdir=’../tmp’,
forc_conv_thr=1.0d-5
/
&SYSTEM
ibrav = 4, celldm(1) = 2.46772, nat = 2, ntyp = 1,
ecutwfc = 30, ecutrho=300,
occupations=’smearing’, smearing=’gaussian’, degauss=0.01,
/
&ELECTRONS
conv_thr=1.0d-8
/
&IONS
ion_dynamics=’bfgs’
/
ATOMIC_SPECIES
C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000000000 0.000000000000000 0.750000000000000
C 0.333333333333333 0.666666666666667 0.750000000000000
K_POINTS {automatic}
5 5 1 0 0 0

1	不妨加入`NMAELIST &CELL`部分，如下：

&CONTROL
calculation=’vc-relax’,
restart_mode=’from_scratch’
prefix=’Graphene_relax’,
pseudo_dir = ‘../pseudo/‘,
outdir=’../tmp’,
forc_conv_thr=1.0d-5
/
&SYSTEM
ibrav = 4, celldm(1) = 2.46772, nat = 2, ntyp = 1,
ecutwfc = 30, ecutrho=300,
occupations=’smearing’, smearing=’gaussian’, degauss=0.01,
/
&ELECTRONS
conv_thr=1.0d-8
/
&CELL
cell_dynamics=’bfgs’,
press=0.0,
press_conv_thr=0.5
/
&IONS
ion_dynamics=’bfgs’
/
ATOMIC_SPECIES
C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000000000 0.000000000000000 0.750000000000000
C 0.333333333333333 0.666666666666667 0.750000000000000
K_POINTS {automatic}
5 5 1 0 0 0

1 2	但这样改完还是不对！ _事实上，如果`&CELL`里面没有参数也要写着，即：_

&CELL
/

### 于是，重要的提醒！！！

### 一定要参见qe官网的指南，包括 `&ELECTRONS /`，`&IONS /`，`&CELL /`的顺序
#### 先写 `&ELECTRONS /` 后写`&IONS /`最后写`&CELL /`

示例改为：

&CONTROL
calculation=’vc-relax’,
restart_mode=’from_scratch’
prefix=’Graphene_relax’,
pseudo_dir = ‘../pseudo-in-use/‘,
outdir=’../tmp’,
forc_conv_thr=1.0d-5,
/
&SYSTEM
ibrav = 4, celldm(1) = 2.46772, celldm(3) = 8.68503, nat = 2, ntyp = 1,
ecutwfc = 30, ecutrho=300,
occupations=’smearing’, smearing=’gaussian’, degauss=0.01,
/
&ELECTRONS
conv_thr=1.0d-8,
/
&IONS
ion_dynamics=’bfgs’,
/
&CELL
cell_dynamics=’bfgs’,
press=0.0d0,
press_conv_thr=0.5d0,
/
ATOMIC_SPECIES
C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000000000 0.000000000000000 0.750000000000000
C 0.333333333333333 0.666666666666667 0.750000000000000
K_POINTS {automatic}
5 5 1 0 0 0

# 4.qe自身的问题
最好在输入文件最后一行加上空格
QE有问题，读到最后一行是空白就停了，没有空行容易读卡死
在QE的后处理程序里面经常遇到这样的错误

# 5.
## 报错：

http://xn--linux-9n1h./
Intel MKL ERROR: Parameter 8 was incorrect on entry to ZGEMM .

 Error in routine davcio (3):
 wrong record length

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

Abort(1) on node 35 (rank 35 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 35
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** STEP 1694456.0 ON comput19 CANCELLED AT 2020-12-25T12:23:27 ***
Abort(1) on node 19 (rank 19 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19

## 官方指南
**davcio** is the routine that performs most of the I/O operations (read from disk and write to disk) in pw.x; error in davcio means a failure of an I/O operation.

**If the error is reproducible and happens at the beginning of a calculation:** check if you have read/write permission to the scratch directory specified in variable outdir. Also: check if there is enough free space available on the disk you are writing to, and check your disk quota (if any).

**If the error is irreproducible:** your might have flaky disks; if you are writing via the network using NFS (which you shouldn't do anyway), your network connection might be not so stable, or your NFS implementation is unable to work under heavy load

**If it happens while restarting from a previous calculation:** you might be restarting from the wrong place, or from wrong data, or the files might be corrupted. Note that, since QE 5.1, restarting from arbitrary places is no more supported: the code must terminate cleanly.

**If you are running two or more instances of pw.x at the same time**, check if you are using the same file names in the same temporary directory. For instance, if you submit a series of jobs to a batch queue, do not use the same outdir and the same prefix, unless you are sure that one job doesn't start before a preceding one has finished.

### 解析：`Intel MKL ERROR: Parameter 8 was incorrect on entry to ZGEMM`超过了可对角化的范围，也就是这个问题的方程无解，这个问题本身有问题
仔细想想，应该是这个材料的结构 **不正确** 
推荐：更为推荐`ibrav!=0`这种选项，在MoS2的计算中，发现利用cif2cell得到的ibrav=0的这种形式还是会出现这样的问题，因此更为推荐前者这种方法
**官网上给出有关描述材料结构的两种方法，如下**
1)ibrav!=0 利用celldm(1)-celldm(6)分别描述a,b,c,cos(ab),cos(ac),cos(bc)**注意**:这时候单位是Bohr,1Bohr=0.529Anstrom，具体格式如下：

&CONTROL
calculation=’vc-relax’,
prefix=’Graphene_relax’,
pseudo_dir = ‘./pseudo/‘,
outdir=’./tmp’,
forc_conv_thr=1.0d-5
/
&SYSTEM
ibrav = 4, celldm(1) = 4.6648847, celldm(3) = 3.5194523, nat = 2, ntyp = 1,
ecutwfc = 30, ecutrho=300,
occupations=’smearing’, smearing=’gaussian’, degauss=0.01
/
&ELECTRONS
conv_thr=1.0d-8
/
&IONS
ion_dynamics=’bfgs’
/
&CELL
cell_dynamics=’bfgs’,
press=0.0d0,
press_conv_thr=0.5d0
/
ATOMIC_SPECIES
C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.000000000000000 0.000000000000000 0.750000000000000
C 0.333333333333333 0.666666666666667 0.750000000000000
K_POINTS {automatic}
5 5 1 0 0 0

1	2)ibrav=0 利用A=...(单位是Anstrom),CELL_PARAMETERS来描述原子位置，主要格式与VASP中的POSCAR对应，这个便于其后续查找对应，较为方便

&CONTROL
calculation=’relax’,
restart_mode=’from_scratch’,
prefix=’NV-center_relax’,
pseudo_dir=’./pseudo’,
outdir=’./tmp’,
forc_conv_thr=1.0d-3
/
&SYSTEM
ibrav = 0
A = 7.11200
nat = 63
ntyp = 2
tot_charge=-1
occupations = ‘smearing’,
smearing=’gauss’,
degauss=1.0d-9,
ecutwfc = 70
ecutrho = 300
noncolin= .true.
starting_magnetization(1)=1
starting_magnetization(2)=0
/
&ELECTRONS
conv_thr=1.0d-6
/
&IONS
ion_dynamics=’bfgs’
/
&CELL
cell_dynamics=’bfgs’,
press=0.0d0,
press_conv_thr=0.5d0
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
ATOMIC_SPECIES
N 14.00650 N.upf
C 12.01060 C.upf
ATOMIC_POSITIONS {crystal}
N 0.375000000000000 0.625000000000000 0.375000000000000
C 0.000000000000000 0.000000000000000 0.000000000000000
C 0.000000000000000 0.250000000000000 0.250000000000000
C 0.250000000000000 0.000000000000000 0.250000000000000
C 0.250000000000000 0.250000000000000 0.000000000000000
C 0.375000000000000 0.125000000000000 0.375000000000000
C 0.125000000000000 0.125000000000000 0.125000000000000
C 0.125000000000000 0.375000000000000 0.375000000000000
C 0.375000000000000 0.375000000000000 0.125000000000000
C 0.500000000000000 0.000000000000000 0.000000000000000
C 0.500000000000000 0.250000000000000 0.250000000000000
C 0.750000000000000 0.000000000000000 0.250000000000000
C 0.750000000000000 0.250000000000000 0.000000000000000
C 0.875000000000000 0.125000000000000 0.375000000000000
C 0.625000000000000 0.125000000000000 0.125000000000000
C 0.625000000000000 0.375000000000000 0.375000000000000
C 0.875000000000000 0.375000000000000 0.125000000000000
C 0.000000000000000 0.500000000000000 0.000000000000000
C 0.000000000000000 0.750000000000000 0.250000000000000
C 0.250000000000000 0.500000000000000 0.250000000000000
C 0.250000000000000 0.750000000000000 0.000000000000000
C 0.125000000000000 0.625000000000000 0.125000000000000
C 0.125000000000000 0.875000000000000 0.375000000000000
C 0.375000000000000 0.875000000000000 0.125000000000000
C 0.500000000000000 0.500000000000000 0.000000000000000
C 0.500000000000000 0.750000000000000 0.250000000000000
C 0.750000000000000 0.500000000000000 0.250000000000000
C 0.750000000000000 0.750000000000000 0.000000000000000
C 0.875000000000000 0.625000000000000 0.375000000000000
C 0.625000000000000 0.625000000000000 0.125000000000000
C 0.625000000000000 0.875000000000000 0.375000000000000
C 0.875000000000000 0.875000000000000 0.125000000000000
C 0.000000000000000 0.000000000000000 0.500000000000000
C 0.000000000000000 0.250000000000000 0.750000000000000
C 0.250000000000000 0.000000000000000 0.750000000000000
C 0.250000000000000 0.250000000000000 0.500000000000000
C 0.375000000000000 0.125000000000000 0.875000000000000
C 0.125000000000000 0.125000000000000 0.625000000000000
C 0.125000000000000 0.375000000000000 0.875000000000000
C 0.375000000000000 0.375000000000000 0.625000000000000
C 0.500000000000000 0.000000000000000 0.500000000000000
C 0.500000000000000 0.250000000000000 0.750000000000000
C 0.750000000000000 0.000000000000000 0.750000000000000
C 0.750000000000000 0.250000000000000 0.500000000000000
C 0.875000000000000 0.125000000000000 0.875000000000000
C 0.625000000000000 0.125000000000000 0.625000000000000
C 0.625000000000000 0.375000000000000 0.875000000000000
C 0.875000000000000 0.375000000000000 0.625000000000000
C 0.000000000000000 0.500000000000000 0.500000000000000
C 0.000000000000000 0.750000000000000 0.750000000000000
C 0.250000000000000 0.500000000000000 0.750000000000000
C 0.250000000000000 0.750000000000000 0.500000000000000
C 0.375000000000000 0.625000000000000 0.875000000000000
C 0.125000000000000 0.625000000000000 0.625000000000000
C 0.125000000000000 0.875000000000000 0.875000000000000
C 0.375000000000000 0.875000000000000 0.625000000000000
C 0.500000000000000 0.750000000000000 0.750000000000000
C 0.750000000000000 0.500000000000000 0.750000000000000
C 0.750000000000000 0.750000000000000 0.500000000000000
C 0.875000000000000 0.625000000000000 0.875000000000000
C 0.625000000000000 0.625000000000000 0.625000000000000
C 0.625000000000000 0.875000000000000 0.875000000000000
C 0.875000000000000 0.875000000000000 0.625000000000000
K_POINTS {automatic}
3 3 3 0 0 0

1 2	## 注意：这两种格式相互转换时，要注意单位变换第一种单位是Bohr，第二种是Anstrom

 Error in routine davcio (3):
 wrong record length

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

解释：paw用60以上，NC用80以上
这样的赝势的截断能往大一点选择
或者赝势选择有问题

# 6.计算dos所出的问题
## 报错：

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_conf_from_file (1):
fatal error reading xml file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

1
2
3

## 原因：需要用prefix指定输入文件，在自洽基础上去非自洽，所以一定要注意prefix的合理性
**scf(pw.x)--->nscf(pw.x)--->dos(dos.x)**
# 7.开始时的错误

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
charge is wrong: smearing is needed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

1
2
3

## 原因：比较多，需要自己选择定夺

### 1）需要指定

occupations=’smearing’, smearing=’gaussian’, degauss=0.01

1
2
3

这时，需要人为指定smearing跑一步（nstep=1），然后再利用`restart_mode='from_scratch'`更改为`restart_mode='restart'`再开始重新跑
对于金属体系（或窄带隙，半金属等）：(1)加一些空带: 增大`nbnd`，具体取值根据体系的电子总数，默认最少4个空带，增加到足够空带，让最上面的空带占据几率趋向于零；(2)增加k点网格密度，以消除半满带对总能收敛的影响；(3)同时逐步地增大展宽，直到总能收敛。

occupations = ‘smearing’,
smearing=’marzari-vanderbilt’,
degauss=0.01

1	### 2)对于绝缘体、半导体’

occupations = ‘fixed’, ！还是这个！

1	或者使用极小的degauss

occupations = ‘smearing’,
smearing=’gauss’,
degauss=1.0d-9,

### 3)赝势选择的不合理
需要合适的选择赝势

### 4) occupations 选择的不合理

Available options are:

‘smearing’ :
gaussian smearing for metals;
see variables smearing and degauss

‘tetrahedra’ :
Tetrahedron method, Bloechl’s version:
P.E. Bloechl, PRB 49, 16223 (1994)
Requires uniform grid of k-points, to be
automatically generated (see card K_POINTS).
Well suited for calculation of DOS,
less so (because not variational) for
force/optimization/dynamics calculations.

‘tetrahedra_lin’ :
Original linear tetrahedron method.
To be used only as a reference;
the optimized tetrahedron method is more efficient.

‘tetrahedra_opt’ :
Optimized tetrahedron method:
see M. Kawamura, PRB 89, 094515 (2014).
Can be used for phonon calculations as well.

‘fixed’ :
for insulators with a gap

‘from_input’ :
The occupation are read from input file,
card OCCUPATIONS. Option valid only for a
single k-point, requires nbnd to be set
in input. Occupations should be consistent
with the value of tot_charge.

1 2	这是官网上的指南，可以合适的未必完全按照说明书选择，有的时候直接选择‘tetrahedra’即可 # 8.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_input (2):
opening input file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

1	错误：##简直是搞笑的乌龙错误

#!/bin/bash
#
#SBATCH –job-name=qe
#SBATCH –output=qe.output
#SBATCH -N 1
#SBATCH –ntasks-per-node=52
#SBATCH –time=3-00:00:00
#SBATCH -p regular

ulimit -s unlimited
ulimit -c unlimited
#module load pmix/2.2.2
module load parallel_studio/2020.2.254
module load intelmpi/2020.2.254
EXEC=/home/users/nawu/qe/TDPW6.6/pw.x
srun –mpi=pmi2 $EXEC -i pw.NV..band.in | tee pw.NV.band.out
#mpirun $EXEC -i input.in | tee result

exit

1
2
3

多打了一个"."

# 9.关于plotband.x的错误

/home/users/nawu/qe/TDPW6.6/plotband.x: too many arguments 2

1 2	## 错误原因：关于plotband.x的plotband.in的文件参数过于多，需要重新考虑其基本格式例如： Si.plotband.in @https://www.tcm.phy.cam.ac.uk/~jry20/gipaw/ex2.html

#plotband.in文件格式：
alas.freq #输入的文件（如在前一步获得的bands.dat）
0 600 # 设定的能量最大值和最小值
freq.plot #输出文件格式，如bands.xmgr
freq.ps #输出文件格式，如bands.ps
0.0 #费米能级的能量
50.0 0.0 #delta E 和参考能量

之后`plotband.x < Si.plotband.in > Si.plotband.out`即可

# 10.计算绘制电荷密度分布时遇到的问题
报错：

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine postproc (18):
reading inputpp namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

原因：

&INPUTPP
prefix=’NV-center_scf’,
outdir=’./tmp’,
plot_num=0,
filplot=’NV-chargedensity’

&PLOT
nfile=1,
weight(1)=1.0,
fileot=’NV-chdens.xsf’,
iflag=3,
output_format=5,
\

1 2	可以发现fileot打错了还有打成反斜杠了改为

&INPUTPP
prefix=’NV-center_scf’,
outdir=’./tmp’,
plot_num=0,
filplot=’NV-chargedensity’
/
&PLOT
nfile=1,
weight(1)=1.0,
fileout=’NV-chdens.xsf’,
iflag=3,
output_format=5,
/

# 11.对称性问题
参考：
@https://pw-forum.pwscf.narkive.com/R4HBmxKk/error-in-routine-sym-rho-init-shell-lone-vector-with-fixed-fft-dimension
报错：

task # 39
from sym_rho_init_shell : error # 2
lone vector

1
2
3

解释：与算法有关，只需要适当改小`ecutrh`

# 12.计算声子出现的问题

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 34
from phq_readin : error # 1
The phonon code with paw and domag is not available yet
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1
2
3

解释：磁性材料还不能够用PAW赝势，一般可以用NC模守恒赝势@http://www.pseudo-dojo.org/

# 13.计算声子出现的问题

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from set_irr_sym_new : error # 3422
wrong representation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

解释：
更换k-mesh网格，将7×7×7换成4×4×4就不会报错

# 14.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_cutoff (1):
ecutwfc not set
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

解释：没有设置截断能，需要设置截断能ecutwfc


# 15.计算SOC的错误

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine setup (1):
spin orbit requires a non collinear calculation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1	解释：这表明计算SOC时需要打开非共线选项，即

noncolin LOGICAL
Default: .false.

# 16.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine c_bands (1):
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

方法：
1）增加 ecutwfc

2）减小 conv_thr

或者同时改变

# 17.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine iosys (1):
fixed occupations and lsda need tot_magnetization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

解决方法：设置

starting_magnetization(1)=0.1
starting_magnetization(2)=0
tot_magnetization=0.1

1
2

 
# 18.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
calculation=’md’,electron_dynamics=’bfgs’ can not support
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
错误原因：
如果用md计算就不可以用’bfgs’算法，原因是，bfgs算法用于弛豫

<img width="575" alt="解释" src="https://user-images.githubusercontent.com/76439954/112851476-96605580-90dd-11eb-9c44-64d50603698a.PNG">
所以可以不选择具体的某种算法，采用默认的比较稳妥！

# 19

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 10
from iosys : error # 3
wrong LABEL in ION_VELOCITIES
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1	记得只要是改了ATOMIC SPEICES中原子名称的，一定要更改`&SYSTEM`中`ntyp`的数量

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 16
from card_atomic_species : error # 3
two occurrences of the same atomic label
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1 2	注意标签atomic label一定要不同 # 19.

(base) [nawu@login01 MoS2-ES-high-linear-PHONON]$ grep “TDPW: total magnetization = “ pw.MoS2.scf-
Binary file pw.MoS2.scf-SOC.out matches

<img width="594" alt="grep" src="https://user-images.githubusercontent.com/76439954/120152015-8b31bf00-c21f-11eb-9027-47408ef978f9.png">
原因：
这主要是因为`*.out`文件太大了，使得`grep`读取时当作二进制文件了，所以可以加一个`-a`识别读取

# 20.

&CONTROL
calculation=’md’,
restart_mode=’from_scratch’,
prefix=’MoS2_scf’,
pseudo_dir=’./pseudo’,
outdir=’./tmp’,
forc_conv_thr=1.0d-3
tddft_is_on=.True.
td_outputS=.True.
edt=15.0000
dt=15.0000
nstep=421
diagonSteps=1
/
&SYSTEM
ibrav = 0
A=3.19032
nat = 3
ntyp = 3
ecutwfc=70
nbnd=30
starting_magnetization(1)=0.1
starting_magnetization(2)=0
lspinorb=.TRUE.
nosym=.TRUE.
noinv = .True.
noncolin=.TRUE.
/
&ELECTRONS
electron_maxstep=200
conv_thr=1.0d-6
/
&IONS
/
&CELL
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
-0.500000000000000 0.866025403784439 0.000000000000000
0.000000000000000 0.000000000000000 4.663803021124211
ATOMIC_SPECIES
Mo 95.96000 Mo.rel-pz-spn-kjpaw_psl.0.2.UPF
S1 32.06750 S.rel-pz-n-kjpaw_psl.0.1.UPF
S2 32.06750 S.rel-pz-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Mo 0.666666666666667 0.333333333333333 0.750000000000000
S1 0.333333333333333 0.666666666666667 0.855174000000000
S2 0.333333333333333 0.666666666666667 0.644826000000000
K_POINTS {automatic}
9 9 1 0 0 0

1	.out文件中出现了

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 Error in routine electrons (1):

 charge is wrong: smearing is needed

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

改正方式：
## 如果是第一个md出现的
增加

occupations=’smearing’
smearing=’gaussian’
degauss=0.001

 ##  如果是第n个md出现的
 则要考虑edt和dt的大小，不要设的太长，文献里只有0.04最多不要超过8au
# 21

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from bands : error # 1
The bands code with constrained magnetization has not been tested
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1 2	一定要记住degauss不要取很大！！！大概就是0.02-0.03左右 # 22

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine set_dft_from_name (1):
conflicting values for icorr
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

赝势选择的不一致  


# 23

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 14
from read_scf : error # 1
Reading PAW becsum
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

1
2

# 24

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 23
from phq_readin : error # 1
The phonon code with paw and raman or elop is not yet available
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


无法用PAW
改用模守恒赝势
# 25

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine phq_readin (1):
lraman, elop, and noncolin not programed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


# 26

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine phq_readin (1):
no elec. field with metals
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



如果是一个金属的话，需要把epsli设置为true

epsil LOGICAL
Default: .false.
If .true. in a q=0 calculation for a non metal the
macroscopic dielectric constant of the system is
computed. Do not set epsil to .true. if you have a
metallic system or q/=0: the code will complain and stop.

1
2


# 27

Error in routine checkallsym (2):
not orthogonal operation

nosym=.true.
# 28

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine save_buffer (1200):
cannot write record
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



这是因为在vc-relax中，由于原胞变大变小所需要的波函数数量因此也会发生变化，因而需要重新扩展波函数
改用新的tdpw目录：TDPW-new/tdpw.x
# 29

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 16
from cell_base_init : error # 2
lattice parameter specified twice
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




CELL PARAMETE不要用Angstrom为单位的

# 30

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (1189):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




原因多个参考：@https://gitlab.com/QEF/q-e/-/issues/294
最常见的方法：增加截断能
# 40

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine checkallsym (2):
not orthogonal operation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




cell optimization may occasionally break the starting symmetry of the cell. When this happens, the run is stopped because the number of k-points calculated for the starting configuration may no longer be suitable. Possible solutions:

start with a nonsymmetric cell;

use a symmetry-conserving algorithm: the Wentzcovitch algorithm (cell dynamics='damp-w') should not break the symmetry.
@http://blog.sciencenet.cn/blog-567091-727591.html

# 41

Error in routine c_bands (1):
too many bands are not converged






参考：@http://www.democritos.it/pipermail/pw_forum/2011-September/022050.html
1.增加截断能 2.提高收敛标准








42.

Error termination. Backtrace:
At line 60 of file lambda.f90 (unit = 5, file = ‘stdin’)
Fortran runtime error: End of file

43.

kpoint 3 ibnd 45 solve_linter: root not converged 1.038E+12
kpoint 4 ibnd 46 solve_linter: root not converged 1.732E+00
kpoint 5 ibnd 47 solve_linter: root not converged 1.933E-01
kpoint 6 ibnd 47 solve_linter: root not converged 4.361E-02
kpoint 7 ibnd 48 solve_linter: root not converged 1.686E+00
kpoint 8 ibnd 50 solve_linter: root not converged 5.759E-01
kpoint 11 ibnd 45 solve_linter: root not converged 1.702E+07
kpoint 12 ibnd 46 solve_linter: root not converged 1.733E+00
kpoint 13 ibnd 47 solve_linter: root not converged 2.072E-02
kpoint 14 ibnd 48 solve_linter: root not converged 1.361E+00
kpoint 15 ibnd 49 solve_linter: root not converged 2.396E+01
kpoint 16 ibnd 50 solve_linter: root not converged 1.547E-01
kpoint 17 ibnd 46 solve_linter: root not converged 5.653E-02
kpoint 18 ibnd 47 solve_linter: root not converged 2.964E-02
kpoint 19 ibnd 48 solve_linter: root not converged 1.639E+03
kpoint 20 ibnd 49 solve_linter: root not converged 3.720E-02
kpoint 21 ibnd 50 solve_linter: root not converged 2.491E+00
kpoint 23 ibnd 47 solve_linter: root not converged 4.567E-02
kpoint 24 ibnd 49 solve_linter: root not converged 7.848E+00
kpoint 25 ibnd 50 solve_linter: root not converged 1.411E+01
kpoint 27 ibnd 49 solve_linter: root not converged 4.114E+00
kpoint 29 ibnd 50 solve_linter: root not converged 2.487E-01
kpoint 30 ibnd 49 solve_linter: root not converged 1.253E-02
kpoint 32 ibnd 45 solve_linter: root not converged 7.133E+11
kpoint 33 ibnd 46 solve_linter: root not converged 4.859E+00

1 2	降低alpha_mixing=0.1调整nq mesh 44.

Incompatible FFT grid in ph.x calculation

@https://lists.quantum-espresso.org/pipermail/developers/2020-August/002296.html
QE的开发者给予解释，但是只是说明在QE6.6版本中的平移操作和实空间网格的匹配过于严格       
他们还不能给出一种完美的解决方式      
所以，在进行声子计算时可以利用老版本的QE

NaWu

Welcome to NaWu's blog!

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