Quantum Espresso实例

QE的输入文件逻辑比VASP要复杂一些，有时显得不够优雅（例如：原子质量），优点是让你多思考，但对于不熟练的选手的使用成本会较高。 它本身的开源性、优秀的性能，丰富的interfaces让人respect。

搭配软件：
可视化晶格：VESTA，Materials studio (内置的晶格转化,find symmetry, find k-path etc.)
k-path: http://www.cryst.ehu.es/cryst/get_kvec.html 它自身提供了的后处理程序，例如bands.x, dos.x，不过比较尴尬的是它后处理玩的数据，并不直接试用于origin画图。 另外，它的能带k-path，默认单位制也不是很friendly。

Case 1

mkdir case1
cd case1

run_example01


#!/bin/sh
#BSUB -q snode
#BSUB -n 32
#BSUB -R "span[ptile=32]"
#BSUB –o %J.out
#BSUB –e %J.err
#Environment
. /public/home/users/app/compiler/intel-2017.8/compilers_and_libraries_2017.8.262/linux/bin/compilervars.sh intel64
CURDIR=$PWD
rm -f nodelist >& /dev/null
for host in `echo $LSB_HOSTS`
do
   echo $host >> nodelist
done
NP=`cat nodelist |wc -l`
export qerun=/public/home/users/shu001/software/qe-6.4.1/bin/pw.x
mkdir TMP_DIR

for diago in david; do
    # self-consistent calculation
    cat > si.scf.$diago.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='silicon',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/public/home/users/shu001/software/qe-6.4.1/pseudo/',
    outdir='./TMP_DIR/'
 /
 &system
    ibrav=  2, celldm(1) =10.20, nat=  2, ntyp= 1,
    ecutwfc =18.0,
 /
 &electrons
    diagonalization='$diago'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Si  28.086  Si_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS alat
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS
  10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00
EOF
    echo "  running the scf calculation for Si...\c"
	mpirun -np $NP -machinefile $CURDIR/nodelist $qerun < si.scf.$diago.in > si.scf.$diago.out

    # band structure calculation along delta, sigma and lambda lines
    cat > si.band.$diago.in << EOF
 &control
    calculation='bands'
    pseudo_dir = '/public/home/users/shu001/software/qe-6.4.1/pseudo/',
    outdir='./TMP_DIR/',
    prefix='silicon'
 /
 &system
    ibrav=  2, celldm(1) =10.20, nat=  2, ntyp= 1,
    ecutwfc =18.0, nbnd = 8,
 /
 &electrons
    diagonalization='$diago'
 /
ATOMIC_SPECIES
 Si  28.086  Si_ONCV_PBE-1.1.upf
ATOMIC_POSITIONS alat
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS
 28
   0.0 0.0 0.0 1.0
   0.0 0.0 0.1 1.0
   0.0 0.0 0.2 1.0
   0.0 0.0 0.3 1.0
   0.0 0.0 0.4 1.0
   0.0 0.0 0.5 1.0
   0.0 0.0 0.6 1.0
   0.0 0.0 0.7 1.0
   0.0 0.0 0.8 1.0
   0.0 0.0 0.9 1.0
   0.0 0.0 1.0 1.0
   0.0 0.0 0.0 1.0
   0.0 0.1 0.1 1.0
   0.0 0.2 0.2 1.0
   0.0 0.3 0.3 1.0
   0.0 0.4 0.4 1.0
   0.0 0.5 0.5 1.0
   0.0 0.6 0.6 1.0
   0.0 0.7 0.7 1.0
   0.0 0.8 0.8 1.0
   0.0 0.9 0.9 1.0
   0.0 1.0 1.0 1.0
   0.0 0.0 0.0 1.0
   0.1 0.1 0.1 1.0
   0.2 0.2 0.2 1.0
   0.3 0.3 0.3 1.0
   0.4 0.4 0.4 1.0
   0.5 0.5 0.5 1.0
EOF
    echo "  running the band-structure calculation for Si...\c"
	mpirun -np $NP -machinefile $CURDIR/nodelist $qerun < si.band.$diago.in > si.band.$diago.out

done

bsub

bands.inp


&bands
prefix='pwscf',
outdir='./'
filband='bd.dat'
/

bands.x < bands.inp > bands.out

plotband.in


band.dat  #input band.dat
-5 5
GaSe_band.dat  #output band.dat
GaSe_band.eps  #output figure
-3.6511  #Fermi level
1.0 -3.6511   #Axis interval, Energy shift

plotband.x < plotband.in >plot.out 


Wannier90: Execution started on 22Oct2018 at 17:08:45
Exiting.......
param_get_projection: too many projections defined
这是在计算wannier的时候遇到的报错，是因为投影轨道忘了乘以原子数。

in.win mp_grid 6 6 1


~/software/vasp/wannier90-2.1.0/utility/kmesh.pl 6 6 6
refer Quantum Espresso报错指南 https://www.jianshu.com/p/ee01b499ce25 forrtl: severe (174): SIGSEGV, segmentation fault occurred

bands.x -npool 4 out 


forrtl: severe (174): SIGSEGV, segmentation fault occurred

pwscf.win


num_bands         =   64
num_wann          =   32
#exclude_bands = 1-2

#-- Disentanglement parameters
DIS_WIN_MIN     =  -21.0
DIS_FROZ_MIN    =  -21.0
DIS_FROZ_MAX    =    3.1
DIS_WIN_MAX     =    8.0
DIS_NUM_ITER    =  300
DIS_MIX_RATIO   =  0.3
DIS_CONV_TOL    =  1.0D-14
DIS_CONV_WINDOW =  5

#-- Wannierisation parameters
NUM_ITER               = 500
NUM_CG_STEPS           = 20
CONV_TOL               = 5.0D-7
CONV_WINDOW            = 10
NUM_DUMP_CYCLES        = 100
NUM_PRINT_CYCLES       = 5
WRITE_R2MN             = F
GUIDING_CENTRES        = F
NUM_GUIDE_CYCLES       = 10
NUM_NO_GUIDE_ITER      = 10

Begin Projections
C : sp3
B : sp3
End Projections

Begin Unit_Cell_Cart
Bohr
  9.7618982096	0.0000000000	0.0000000000	
  4.8809491048	8.4540518387	0.0000000000	
  0.0000000000	0.0000000000	37.7945197800	
End Unit_Cell_Cart
Begin Atoms_Frac
 C     0.5079420685835356 -0.0158841371670711  0.5000000000000000
 C    -0.0158841371670711  0.5079420685835356  0.5000000000000000
 C     0.5079420685835356  0.5079420685835356  0.5000000000000000
 C     0.8253912647498001  0.3492174705004068  0.5000000000000000
 C     0.3492174705004069  0.8253912647498001  0.5000000000000000
 C     0.8253912647498001  0.8253912647498001  0.5000000000000000
 B    -0.0000000000000000  0.0000000000000000  0.5000000000000000
 B     0.3333333333333357  0.3333333333333357  0.5000000000000000
End Atoms_Frac

mp_grid      = 6 6 1

bands_plot = .true.
begin kpoint_path
G 0.0000000000  0.0000000000  0.0000 M 0.0000000000  0.5000000000  0.0000
M 0.0000000000  0.5000000000  0.0000 K 0.3333333333  0.6666666667  0.0000
K 0.3333333333  0.6666666667  0.0000 G 0.0000000000  0.0000000000  0.0000
end kpoint_path
BANDS_NUM_POINTS = 51

begin kpoints
0.0000000000	0.0000000000	0.0000000000	
0.0000000000	0.1666666667	0.0000000000	
0.0000000000	0.3333333333	0.0000000000	
0.0000000000	0.5000000000	0.0000000000	
0.0000000000	0.6666666667	0.0000000000	
0.0000000000	0.8333333333	0.0000000000	
0.1666666667	0.0000000000	0.0000000000	
0.1666666667	0.1666666667	0.0000000000	
0.1666666667	0.3333333333	0.0000000000	
0.1666666667	0.5000000000	0.0000000000	
0.1666666667	0.6666666667	0.0000000000	
0.1666666667	0.8333333333	0.0000000000	
0.3333333333	0.0000000000	0.0000000000	
0.3333333333	0.1666666667	0.0000000000	
0.3333333333	0.3333333333	0.0000000000	
0.3333333333	0.5000000000	0.0000000000	
0.3333333333	0.6666666667	0.0000000000	
0.3333333333	0.8333333333	0.0000000000	
0.5000000000	0.0000000000	0.0000000000	
0.5000000000	0.1666666667	0.0000000000	
0.5000000000	0.3333333333	0.0000000000	
0.5000000000	0.5000000000	0.0000000000	
0.5000000000	0.6666666667	0.0000000000	
0.5000000000	0.8333333333	0.0000000000	
0.6666666667	0.0000000000	0.0000000000	
0.6666666667	0.1666666667	0.0000000000	
0.6666666667	0.3333333333	0.0000000000	
0.6666666667	0.5000000000	0.0000000000	
0.6666666667	0.6666666667	0.0000000000	
0.6666666667	0.8333333333	0.0000000000	
0.8333333333	0.0000000000	0.0000000000	
0.8333333333	0.1666666667	0.0000000000	
0.8333333333	0.3333333333	0.0000000000	
0.8333333333	0.5000000000	0.0000000000	
0.8333333333	0.6666666667	0.0000000000	
0.8333333333	0.8333333333	0.0000000000	
End Kpoints