|
|
“學(xué)習(xí)任何軟件，最好的辦法是閱讀其manual和解讀其例子文件”，作為對(duì)這一至理名言的響應(yīng)，下面貼出我對(duì)espresso-5.0.2\PP\examples\example02中計(jì)算費(fèi)米面例子文件的粗淺理解，盡管很不成熟，但是是用我自己的話寫出來(lái)的，而不是籠統(tǒng)地說(shuō)去看量子力學(xué)或固體物理書籍。
誠(chéng)然，萬(wàn)變不離其宗，任何第一性原理軟件都與下列參數(shù)有關(guān)：波函數(shù)、哈密爾頓量、能量特征值，薛定諤方程。 但遇到具體問(wèn)題的時(shí)候，薛定諤并不能給我們答案。因此，歡迎大家對(duì)下面的example02 進(jìn)行進(jìn)一步解讀或拍磚。
在寫這篇帖子的時(shí)候，程序已經(jīng)運(yùn)行完畢，利用XCrySDen成功畫出費(fèi)米面，如下圖所示。在此，要感謝manul、感謝example02、感謝侯博、感謝百度、感謝google、感謝小木蟲上眾網(wǎng)友參與的討論....
圖1 PWscf計(jì)算結(jié)果 圖2 CASTEP計(jì)算結(jié)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【可見(jiàn)，費(fèi)米面不是算的，是從其他步驟的計(jì)算結(jié)果中提取數(shù)據(jù)畫的】
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).【可以在均勻的網(wǎng)格上進(jìn)行帶結(jié)構(gòu)計(jì)算，而不用取高對(duì)稱性點(diǎn)？】
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中計(jì)算態(tài)密度時(shí)也推薦用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. 【如何設(shè)定uniform grid?為什么要求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年離世】
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 產(chǎn)生的k點(diǎn)網(wǎng)格不僅僅在不可約布里淵區(qū)怎么理解？】
b. Then, the non-scf calculation is performed【非自洽計(jì)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: 【腳本中的用戶定義部分】
#
# 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【平行六面體】. Be careful, the total number of generated k-points is
# (na+1)*(nb+1)*(nc+1), i.e. including \Gamma-point. 及如果定義為16*16*8=2048個(gè)，則實(shí)際為 (16+1)*(16+1)*(8+1)=2601個(gè)
# (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.
# 【怎樣確定該值】
# (5) n_last - last band's number for FS calculations 【怎樣確定該值；應(yīng)小于nbnd數(shù)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. 【設(shè)置錯(cuò)了也沒(méi)有關(guān)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/*
$ECHO " done"
【以上均為環(huán)境變量定義部分，下面的內(nèi)容才是核心】
# self-consistent calculation
cat > ni.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$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 $?
$ECHO " done"
#################################################################################
【自洽部分參數(shù)注釋】：
# occupations用來(lái)設(shè)置確定電子占有數(shù)的方法，賦值為'smearing'表示采用smearing的方法來(lái)確定電子的占有數(shù)，隨后須設(shè)置smearing和degauss關(guān)鍵詞。smearing用來(lái)指明確定電子占有數(shù)的一種具體的smearing方法，賦值為'gaussian'表示采用Gaussian函數(shù)來(lái)確定電子占有數(shù)。degauss用來(lái)確定smearing方法中有關(guān)函數(shù)的展寬參數(shù)，賦值為0.02表示上面Gaussian函數(shù)中的展寬參數(shù)為0.02。 degauss 為0，相當(dāng)于fixed-occupation的計(jì)算，即每個(gè)態(tài)的電子占有數(shù)是固定的。當(dāng)體系為半導(dǎo)體或絕緣體時(shí)，可以設(shè)置degauss=0，其他情況下不能。
另：英文注釋
occupations CHARACTER
'smearing':gaussian smearing formetalsrequires a value for degauss
'tetrahedra': especially suited for calculation of DOS(see P.E. Bloechl, PRB49, 16223 (1994)) Requires uniform grid of k-points, automatically generated (see below) Not suitable (because not variational) for force/optimization/dynamics calculations
'fixed' : forinsulators with a gap'from_input' : The occupation are read from input file. Requires "nbnd" to be set in input
################################################################3333
# band structure calculation along Delta and Sigma lines
cat > ni.band.in << EOF
&control
calculation='bands' #【 與calculation='nscf' 有什么區(qū)別】
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$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 #【可形象地稱為“金屬開關(guān)”】
/
&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 #【這種k點(diǎn)怎么產(chǎn)生的，是pw-tools中的使用kpoint.x產(chǎn)生的嗎】
1.000000000 0.000000000 0.000000000 1 #【這就是Delta點(diǎn)的crystal 坐標(biāo)嗎，怎么感覺(jué)與fcc通常高對(duì)稱性點(diǎn)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 #【這應(yīng)該是sigma點(diǎn)，在gama和sigma兩點(diǎn)連線之間插入了95個(gè)點(diǎn)，用以積分或的精確的能量值】
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 $?
###############################【以下為非自洽計(jì)算？ calculation='bands'】
cat > ni.fs_SP.in << EOF
&control
calculation='bands'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS #【這是均勻的k網(wǎng)格點(diǎn)嗎】
EOF
cat kvecs_$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
###########【以上自旋極化情形下的fermi 面計(jì)算完畢】########################################
##################
$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
$KVECS_COMMAND < kvecs_FS.in > kvecs_FS.out
cat > ni.fs_NSP.in << EOF
&control
calculation='bands' #【新版的非自洽計(jì)算統(tǒng)一用calculation='bands'代替老版的calculation='nscf'】
prefix='ni',
pseudo_dir = '$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" |
|
回復(fù)此樓
0854，計(jì)算機(jī)類招收調(diào)劑
+3