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“学习任何软件，最好的办法是阅读其manual和解读其例子文件”，作为对这一至理名言的响应，下面贴出我对espresso-5.0.2\PP\examples\example02中计算费米面例子文件的粗浅理解，尽管很不成熟，但是是用我自己的话写出来的，而不是笼统地说去看量子力学或固体物理书籍。
诚然，万变不离其宗，任何第一性原理软件都与下列参数有关：波函数、哈密尔顿量、能量特征值，薛定谔方程。 但遇到具体问题的时候，薛定谔并不能给我们答案。因此，欢迎大家对下面的example02 进行进一步解读或拍砖。
在写这篇帖子的时候，程序已经运行完毕，利用XCrySDen成功画出费米面，如下图所示。在此，要感谢manul、感谢example02、感谢侯博、感谢百度、感谢google、感谢小木虫上众网友参与的讨论....
图1 PWscf计算结果 图2 CASTEP计算结果
2. \espresso-5.0.2\PP\examples\example02
2.1 Read me
This example shows how to use pw.x to calculate the DOS of Ni and how to plot the Fermi Surface using XCrysDen【可见，费米面不是算的，是从其他步骤的计算结果中提取数据画的】
The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file)
1) make a self-consistent calculation for Ni (like in example 1). (input=ni.scf.in, output=ni.scf.out)
2) make a band structure calculation for Ni (input=ni.dos.in, output=ni.dos.out) on a uniform k-point grid (automatically
generated).【可以在均匀的网格上进行带结构计算，而不用取高对称性点？】
In this example the Fermi level is calculated with the tetrahedra method (not in the actual band structure calculation but in
the subsequent DOS calculation). 【VASP中计算态密度时也推荐用tetrahedra method方法】If preferred, a gaussian broadening may be specified in this or in the subsequent step.
3) the program dos.x reads file filpun (ni.pun) and calculates the DOS on a uniform grid of energies from Emin to Emax, with grid step Delta E.
The output DOS is in file ni.dos, ready for plotting. 【如何设定uniform grid?为什么要求uniform grid】
4) the program projfwc.x projects the crystal wavefunctions on an orthogonalized basis set of atomic orbitals, calculates the Loewdin
charges, spilling parameter, and the projected DOS (total DOS in file 'ni.pdos_tot', s and d componentin files 'ni.pdos_atm#1(Ni)_wfc#1(s)'
and 'ni.pdos_atm#1(Ni)_wfc#2(d)' respectively). (input=ni.pdos.in, output=ni.pdos.in)
5) Fermi Surface plot, courtesy of Eyvaz Isaev
Theoretical Physics Department； Moscow State Institute of Steel and Alloys； (eyvaz_isaev@yahoo.com, e.isaev@misis.ru)
【斯人已于2011年离世】
a. First, one generates a grid of k-points (all of them, not only those in the Irreducible Brilloin Zone) using auxiliary code kvecs_FS.x
【kvecs_FS.x 产生的k点网格不仅仅在不可约布里渊区怎么理解？】
b. Then, the non-scf calculation is performed【非自洽计算到底有什么用】
c. Then, auxiliary code bands_FS.x collects the data and produces a file ni.fs.bxsf that can be read by XCrySDen (www.xcrysden.org) as:
xcrysden --bxsf ni.fs.bxsf
Additional info for customization of the script: 【脚本中的用户定义部分】
#
# A user has to edit so-called "user part" in order to define some required parameters.
#
#(1) Sysname - a nickname for your system
#(2) Calc_Type - The Fermi Surface calculations (FS) or band-structure calculations (Band) which will be included later.
# Presently band-structure calculations could be carried out by means ofplotband.xfrom PP (postprocessing) directory or a little package # distributed by E.Isaev (posted to pw_forum).
#(3) nabc - a number for dividing of each edge of a parallelepiped【平行六面体】. Be careful, the total number of generated k-points is
# (na+1)*(nb+1)*(nc+1), i.e. including \Gamma-point. 及如果定义为16*16*8=2048个，则实际为 (16+1)*(16+1)*(8+1)=2601个
# (4) n_start - starting band's number for the Fermi Surface calculations. It is obvious, we have to deal with the bands crossing the Fermi level.
# 【怎样确定该值】
# (5) n_last - last band's number for FS calculations 【怎样确定该值；应小于nbnd数值？！】
#
# That's all!!! Present values in the script(may be edited):
Sysname='ni'
Calc_Type='FS'
nabc=' 16 16 16 '
n_start=2
n_last=5
#
#
# Nota Bene : You cantake morebands andthen choosefrom a XCrySDen menu only those bands which cross the Fermi level
# Nota Bene : If you have mistaken choosing bands to be considered for the FS construction, you do not need to restart all calculations.
# Just edit "bands_FS" file and restart "bands_FS.x" manually. 【设置错了也没有关系，只需修改bands_FS 文件（是源文件bands_# FS.f90?）即可】 It will read Bands.out and result Bands.bxsf which you can rename as you like.
#
2.2 run_example
#!/bin/sh
# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`
# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use PostProc codes to calculate the DOS of Ni."
# set the needed environment variables
. ../../../environment_variables
# required executables and pseudopotentials
BIN_LIST="pw.x dos.x projwfc.x kvecs_FS.x bands_FS.x"
PSEUDO_LIST="Ni.pz-nd-rrkjus.UPF"
$ECHO
$ECHO " executables directory: $BIN_DIR"
$ECHO " pseudo directory: $PSEUDO_DIR"
$ECHO " temporary directory: $TMP_DIR"
$ECHO " checking that needed directories and files exist...\c"
# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
$ECHO
$ECHO "ERROR: $DIR not existent or not a directory"
$ECHO "Aborting"
exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results
# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
$ECHO
$ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
$ECHO "Aborting"
exit 1
fi
done
# check for gnuplot
GP_COMMAND=`which gnuplot 2>/dev/null`
if [ "$GP_COMMAND" = "" ]; then
$ECHO
$ECHO "gnuplot not in PATH"
$ECHO "Results will not be plotted"
fi
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
$ECHO
$ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
$WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
$ECHO
$ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
$ECHO "Aborting"
exit 1
fi
done
$ECHO " done"
# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
KVECS_COMMAND="$BIN_DIR/kvecs_FS.x "
BANDS_COMMAND="$BIN_DIR/bands_FS.x "
$ECHO
$ECHO " running pw.x as: $PW_COMMAND"
$ECHO " running dos.x as: $DOS_COMMAND"
$ECHO " running projwfc.x as: $PROJWFC_COMMAND"
$ECHO " running gnuplot as: $GP_COMMAND"
$ECHO " running kvecs_FS.x as: $KVECS_COMMAND"
$ECHO " running bands_FS.x as: $BANDS_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
【以上均为环境变量定义部分，下面的内容才是核心】
# self-consistent calculation
cat > ni.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
60
0.0625000 0.0625000 0.0625000 1.00
0.0625000 0.0625000 0.1875000 3.00
0.0625000 0.0625000 0.3125000 3.00
0.0625000 0.0625000 0.4375000 3.00
0.0625000 0.0625000 0.5625000 3.00
0.0625000 0.0625000 0.6875000 3.00
0.0625000 0.0625000 0.8125000 3.00
0.0625000 0.0625000 0.9375000 3.00
0.0625000 0.1875000 0.1875000 3.00
0.0625000 0.1875000 0.3125000 6.00
0.0625000 0.1875000 0.4375000 6.00
0.0625000 0.1875000 0.5625000 6.00
0.0625000 0.1875000 0.6875000 6.00
0.0625000 0.1875000 0.8125000 6.00
0.0625000 0.1875000 0.9375000 6.00
0.0625000 0.3125000 0.3125000 3.00
0.0625000 0.3125000 0.4375000 6.00
0.0625000 0.3125000 0.5625000 6.00
0.0625000 0.3125000 0.6875000 6.00
0.0625000 0.3125000 0.8125000 6.00
0.0625000 0.3125000 0.9375000 6.00
0.0625000 0.4375000 0.4375000 3.00
0.0625000 0.4375000 0.5625000 6.00
0.0625000 0.4375000 0.6875000 6.00
0.0625000 0.4375000 0.8125000 6.00
0.0625000 0.4375000 0.9375000 6.00
0.0625000 0.5625000 0.5625000 3.00
0.0625000 0.5625000 0.6875000 6.00
0.0625000 0.5625000 0.8125000 6.00
0.0625000 0.6875000 0.6875000 3.00
0.0625000 0.6875000 0.8125000 6.00
0.0625000 0.8125000 0.8125000 3.00
0.1875000 0.1875000 0.1875000 1.00
0.1875000 0.1875000 0.3125000 3.00
0.1875000 0.1875000 0.4375000 3.00
0.1875000 0.1875000 0.5625000 3.00
0.1875000 0.1875000 0.6875000 3.00
0.1875000 0.1875000 0.8125000 3.00
0.1875000 0.3125000 0.3125000 3.00
0.1875000 0.3125000 0.4375000 6.00
0.1875000 0.3125000 0.5625000 6.00
0.1875000 0.3125000 0.6875000 6.00
0.1875000 0.3125000 0.8125000 6.00
0.1875000 0.4375000 0.4375000 3.00
0.1875000 0.4375000 0.5625000 6.00
0.1875000 0.4375000 0.6875000 6.00
0.1875000 0.4375000 0.8125000 6.00
0.1875000 0.5625000 0.5625000 3.00
0.1875000 0.5625000 0.6875000 6.00
0.1875000 0.6875000 0.6875000 3.00
0.3125000 0.3125000 0.3125000 1.00
0.3125000 0.3125000 0.4375000 3.00
0.3125000 0.3125000 0.5625000 3.00
0.3125000 0.3125000 0.6875000 3.00
0.3125000 0.4375000 0.4375000 3.00
0.3125000 0.4375000 0.5625000 6.00
0.3125000 0.4375000 0.6875000 6.00
0.3125000 0.5625000 0.5625000 3.00
0.4375000 0.4375000 0.4375000 1.00
0.4375000 0.4375000 0.5625000 3.00
EOF
$ECHO " running the scf calculation for Ni...\c"
$PW_COMMAND < ni.scf.in > ni.scf.out
check_failure $?
$ECHO " done"
#################################################################################
【自洽部分参数注释】：
# occupations用来设置确定电子占有数的方法，赋值为'smearing'表示采用smearing的方法来确定电子的占有数，随后须设置smearing和degauss关键词。smearing用来指明确定电子占有数的一种具体的smearing方法，赋值为'gaussian'表示采用Gaussian函数来确定电子占有数。degauss用来确定smearing方法中有关函数的展宽参数，赋值为0.02表示上面Gaussian函数中的展宽参数为0.02。 degauss 为0，相当于fixed-occupation的计算，即每个态的电子占有数是固定的。当体系为半导体或绝缘体时，可以设置degauss=0，其他情况下不能。
另：英文注释
occupations CHARACTER
'smearing':gaussian smearing formetalsrequires a value for degauss
'tetrahedra': especially suited for calculation of DOS(see P.E. Bloechl, PRB49, 16223 (1994)) Requires uniform grid of k-points, automatically generated (see below) Not suitable (because not variational) for force/optimization/dynamics calculations
'fixed' : forinsulators with a gap'from_input' : The occupation are read from input file. Requires "nbnd" to be set in input
################################################################3333
# band structure calculation along Delta and Sigma lines
cat > ni.band.in << EOF
&control
calculation='bands' #【 与calculation='nscf' 有什么区别】
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02 #【可形象地称为“金属开关”】
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
97 #【这种k点怎么产生的，是pw-tools中的使用kpoint.x产生的吗】
1.000000000 0.000000000 0.000000000 1 #【这就是Delta点的crystal 坐标吗，怎么感觉与fcc通常高对称性点的取法不一致啊】
0.975000000 0.000000000 0.000000000 2
0.950000000 0.000000000 0.000000000 3
0.925000000 0.000000000 0.000000000 4
0.900000000 0.000000000 0.000000000 5
0.875000000 0.000000000 0.000000000 6
0.850000000 0.000000000 0.000000000 7
0.825000000 0.000000000 0.000000000 8
0.800000000 0.000000000 0.000000000 9
0.775000000 0.000000000 0.000000000 10
0.750000000 0.000000000 0.000000000 11
0.725000000 0.000000000 0.000000000 12
0.700000000 0.000000000 0.000000000 13
0.675000000 0.000000000 0.000000000 14
0.650000000 0.000000000 0.000000000 15
0.625000000 0.000000000 0.000000000 16
0.600000000 0.000000000 0.000000000 17
0.575000000 0.000000000 0.000000000 18
0.550000000 0.000000000 0.000000000 19
0.525000000 0.000000000 0.000000000 20
0.500000000 0.000000000 0.000000000 21
0.475000000 0.000000000 0.000000000 22
0.450000000 0.000000000 0.000000000 23
0.425000000 0.000000000 0.000000000 24
0.400000000 0.000000000 0.000000000 25
0.375000000 0.000000000 0.000000000 26
0.350000000 0.000000000 0.000000000 27
0.325000000 0.000000000 0.000000000 28
0.300000000 0.000000000 0.000000000 29
0.275000000 0.000000000 0.000000000 30
0.250000000 0.000000000 0.000000000 31
0.225000000 0.000000000 0.000000000 32
0.200000000 0.000000000 0.000000000 33
0.175000000 0.000000000 0.000000000 34
0.150000000 0.000000000 0.000000000 35
0.125000000 0.000000000 0.000000000 36
0.100000000 0.000000000 0.000000000 37
0.075000000 0.000000000 0.000000000 38
0.050000000 0.000000000 0.000000000 39
0.025000000 0.000000000 0.000000000 40
0.000000000 0.000000000 0.000000000 41
0.017857142 0.017857142 0.000000000 42
0.035714285 0.035714285 0.000000000 43
0.053571428 0.053571428 0.000000000 44
0.071428571 0.071428571 0.000000000 45
0.089285714 0.089285714 0.000000000 46
0.107142857 0.107142857 0.000000000 47
0.125000000 0.125000000 0.000000000 48
0.142857142 0.142857142 0.000000000 49
0.160714285 0.160714285 0.000000000 50
0.178571428 0.178571428 0.000000000 51
0.196428571 0.196428571 0.000000000 52
0.214285714 0.214285714 0.000000000 53
0.232142857 0.232142857 0.000000000 54
0.250000000 0.250000000 0.000000000 55
0.267857142 0.267857142 0.000000000 56
0.285714285 0.285714285 0.000000000 57
0.303571428 0.303571428 0.000000000 58
0.321428571 0.321428571 0.000000000 59
0.339285714 0.339285714 0.000000000 60
0.357142857 0.357142857 0.000000000 61
0.375000000 0.375000000 0.000000000 62
0.392857142 0.392857142 0.000000000 63
0.410714285 0.410714285 0.000000000 64
0.428571428 0.428571428 0.000000000 65
0.446428571 0.446428571 0.000000000 66
0.464285714 0.464285714 0.000000000 67
0.482142857 0.482142857 0.000000000 68
0.500000000 0.500000000 0.000000000 69
0.517857142 0.517857142 0.000000000 70
0.535714285 0.535714285 0.000000000 71
0.553571428 0.553571428 0.000000000 72
0.571428571 0.571428571 0.000000000 73
0.589285714 0.589285714 0.000000000 74
0.607142857 0.607142857 0.000000000 75
0.625000000 0.625000000 0.000000000 76
0.642857142 0.642857142 0.000000000 77
0.660714285 0.660714285 0.000000000 78
0.678571428 0.678571428 0.000000000 79
0.696428571 0.696428571 0.000000000 80
0.714285714 0.714285714 0.000000000 81
0.732142857 0.732142857 0.000000000 82
0.750000000 0.750000000 0.000000000 83
0.767857142 0.767857142 0.000000000 84
0.785714285 0.785714285 0.000000000 85
0.803571428 0.803571428 0.000000000 86
0.821428571 0.821428571 0.000000000 87
0.839285714 0.839285714 0.000000000 88
0.857142857 0.857142857 0.000000000 89
0.875000000 0.875000000 0.000000000 90
0.892857142 0.892857142 0.000000000 91
0.910714285 0.910714285 0.000000000 92
0.928571428 0.928571428 0.000000000 93
0.946428571 0.946428571 0.000000000 94
0.964285714 0.964285714 0.000000000 95
0.982142857 0.982142857 0.000000000 96
1.000000000 1.000000000 0.000000000 97 #【这应该是sigma点，在gama和sigma两点连线之间插入了95个点，用以积分或的精确的能量值】
EOF
$ECHO " running the band-structure calculation for Ni...\c"
$PW_COMMAND < ni.band.in > ni.band.out
check_failure $?
$ECHO " done"
# K-resolved PDOS calculation along Delta and Sigma lines computed above
cat > ni.kpdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='ni'
ngauss=0, degauss=0.036748
DeltaE=0.01
kresolveddos=.true.
filpdos='ni.k'
/
EOF
$ECHO " running k-resolved PDOS calculation for Ni...\c"
$PROJWFC_COMMAND < ni.kpdos.in > ni.kpdos.out
check_failure $?
$ECHO " done"
#
# if gnuplot was found, the results are plotted
#
if [ "$GP_COMMAND" = "" ]; then
break
else
cat > gnuplot.tmp <
#!$GP_COMMAND
#
set term png enh size 1000,500
set pm3d
set view 0,0
#
f(z)=z**(0.7) # tune image contrast
ef=15.2874
#
unset xtics
set xtics out nomirror ("X" 1,"Gamma" 41,"K" 83, "X" 97)
set xra[1:97]
set label 1 "E-E_F(eV)" at 98,2.5
set ytics out nomirror
set yra [-10.9:20.9]
unset ztics
unset key
unset colorbox
#
set out 'kpdos_up.png'
set origin 0,0
set size 1,1
set multiplot
dx=.1 ; dy=.30 # reduce margins
set title offset 0,-7
set size 1./3+1.4*dx,1.+2*dy
set origin 0./3-dx,0-dy
set title "Total DOS"
splot 'ni.k.pdos_tot' u 1 \$2-ef)f(\$3)) w pm3d
set origin 1./3-dx,0-dy
set title "s-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1\$2-ef)f(\$3)) w pm3d
set origin 2./3-dx,0-dy
set title "d-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1\$2-ef)f(\$3)) w pm3d
unset multiplot
#
set out 'kpdos_dw.png'
set origin 0,0
set size 1,1
set multiplot
dx=.1 ; dy=.30 # reduce margins
set title offset 0,-7
set size 1./3+1.4*dx,1.+2*dy
set origin 0./3-dx,0-dy
set title "Total DOS"
splot 'ni.k.pdos_tot' u 1\$2-ef)f(\$4)) w pm3d
set origin 1./3-dx,0-dy
set title "s-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1\$2-ef)f(\$4)) w pm3d
set origin 2./3-dx,0-dy
set title "d-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1\$2-ef)f(\$4)) w pm3d
unset multiplot
#
EOF
$ECHO
$ECHO " plotting k-resolved DOS ...\c"
$GP_COMMAND < gnuplot.tmp
$ECHO " done"
rm gnuplot.tmp
fi
########################### DOS calculation for Ni##############################
# DOS calculation for Ni
cat > ni.dos.in << EOF
&control
calculation='nscf'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2, starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
12 12 12 0 0 0
EOF
cat > ni.dos2.in << EOF
&dos
outdir='$TMP_DIR/'
prefix='ni'
fildos='ni.dos',
Emin=5.0, Emax=25.0, DeltaE=0.1
/
EOF
$ECHO " running DOS calculation for Ni...\c"
$PW_COMMAND < ni.dos.in > ni.dos.out
check_failure $?
$DOS_COMMAND < ni.dos2.in > ni.dos2.out
check_failure $?
$ECHO " done"
cat > ni.pdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='ni'
Emin=5.0, Emax=25.0, DeltaE=0.1
ngauss=1, degauss=0.02
/
EOF
$ECHO " running PDOS calculation for Ni...\c"
$PROJWFC_COMMAND < ni.pdos.in > ni.pdos.out
check_failure $?
$ECHO " done"
$ECHO
###############Fermi Surface plot Spin-Polarized case..."########################################
$ECHO " Fermi Surface plot Spin-Polarized case..."
# self-consistent calculation - Spin-Polarized (SP) case
cat > ni.scf_SP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation spin-polarization ... \c"
$PW_COMMAND < ni.scf_SP.in > ni.scf0.SP.out
check_failure $?
$ECHO " done"
#
# prepare input file ni.fs_SP.in
#
Sysname='ni'
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf0.SP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf0.SP.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf0.SP.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf0.SP.out | cut -c 24-54`
cat > kvecs_FS.in <
$a1
$a2
$a3
$nabc
$Sysname
EOF
$KVECS_COMMAND < kvecs_FS.in > kvecs_FS.out
check_failure $?
###############################【以下为非自洽计算？ calculation='bands'】
cat > ni.fs_SP.in << EOF
&control
calculation='bands'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS #【这是均匀的k网格点吗】
EOF
cat kvecs_$Sysname >> ni.fs_SP.in
# input file ni.fs.in ready
$ECHO " running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs_SP.in > ni.fs.SP.out
check_failure $?
$ECHO " done"
# prepare input data (input_FS, Bands.out) for bands_FS
mv ni.fs.SP.out Bands_SP.out
cat > input_FS <
$n_start $n_last
$E_Fermi
$Sysname
$nabc
$a1
$a2
$a3
EOF
$BANDS_COMMAND bands_fs.out
check_failure $?
mv Bands_FS_up.bxsf $Sysname.fs_up.bxsf
mv Bands_FS_down.bxsf $Sysname.fs_down.bxsf
###########【以上自旋极化情形下的fermi 面计算完毕】########################################
##################
$ECHO
$ECHO " Fermi Surface plot Non-Spin-Polarized (NSP) case..."
# self-consistent calculation - Non-Spin-Polarised case
cat > ni.scf_NSP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation non spin-polarized case ... \c"
$PW_COMMAND < ni.scf_NSP.in > ni.scf0.NSP.out
check_failure $?
$ECHO " done"
#
# prepare input file ni.fs.in
#
Sysname='ni'
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf0.NSP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf0.NSP.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf0.NSP.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf0.NSP.out | cut -c 24-54`
cat > kvecs_FS.in <
$a1
$a2
$a3
$nabc
$Sysname
EOF
$KVECS_COMMAND < kvecs_FS.in > kvecs_FS.out
cat > ni.fs_NSP.in << EOF
&control
calculation='bands' #【新版的非自洽计算统一用calculation='bands'代替老版的calculation='nscf'】
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
EOF
cat kvecs_$Sysname >> ni.fs_NSP.in
# input file ni.fs.in ready
$ECHO " running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs_NSP.in > ni.fs_NSP.out
check_failure $?
$ECHO " done"
# prepare input data (input_FS, Bands.out) for bands_FS
mv ni.fs_NSP.out Bands_NSP.out
cat > input_FS <
$n_start $n_last
$E_Fermi
$Sysname
$nabc
$a1
$a2
$a3
EOF
$BANDS_COMMAND < Bands_NSP.out > bands_fs.out
check_failure $?
mv Bands_FS.bxsf ni.fs_NSP.bxsf
$ECHO
$ECHO " Fermi surface plot: use 'xcrysden --bxsf ni.fs_NSP.bxsf' to plot ...\c"
$ECHO " done"
$ECHO
$ECHO "$EXAMPLE_DIR: done" |
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