$ tar xzvf ~/hilapw.tar.gz
$ cd hilapw/1.48/
Makefile
< include ./Make.conf_mac
---
> include ./Make.conf
pMakefile
22c22
< include ./Make.conf_i19.1.1.217
---
> include ./Make.conf
sources/makefile
22c22
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_2nd/makefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_2nd/pmakefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_Z2/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_area/makefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_area_so/makefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_cif/makefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_efgr/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_fermi/makefile
19c19
< include ../Make.conf_mac
---
> include ../Make.conf
sources_fermi/pmakefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_fermi_so/makefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_fermi_so/pmakefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_latinfo/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_newtau/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_p/makefile
18c18
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_phonon/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_polz/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_spec3/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_super/makefile
20c20
< include ../Make.conf_i15.0.3
---
> include ../Make.conf
sources_wavs/makefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
sources_wavs_so/makefile
21c21
< include ../Make.conf_i19.1.1.217
---
> include ../Make.conf
$ sed -i -e "/^include \.\/Make.conf/c include \.\/Make.conf" Makefile pMakefile
$ sed -i -e "/^include \.\.\/Make.conf/c include \.\.\/Make.conf" `find ./source*/ -name "*makefile"`
lib/efitb.f
117c117
> real*8 c(1:10),xmin,xmax,x0,x,y,x1,x2,x3,difx
---
< real*8 c(1:4),xmin,xmax,x0,x,y,x1,x2,x3,difx
sources/lattice_bases.f
18c18,20
< & TT, OT, OT, -OT, OT, OT, -OT,-TT, OT/ ! R
---
> & 0.6666666666667, 0.33333333333, 0.33333333333,
> & -0.3333333333333, 0.33333333333, 0.33333333333,
> & -0.3333333333333,-0.66666666667, 0.33333333333/ ! R
operation_joint.f
45c45
< C(I)=TRIM(INT2CHA(N))//"/"//TRIM(INT2CHA(D))
---
> WRITE(C(I),'(i0,a,i0)') N, "/", D
sources/randoms.f
6c6
< INTEGER, PARAMETER :: RANDOM_P=2**31-1
---
> INTEGER, PARAMETER :: RANDOM_P=2147483647
sources/read02.f
41c41,42
< REAL, DIMENSION(3,3) :: H2R=(/1.,-1.,0.,0.,1.,-1.,1.,1.,1./)
---
> REAL, DIMENSION(3,3) :: H2R=RESHAPE((/1.,-1.,0.,0.,1.,-1.,
> & 1.,1.,1./), (/3,3/))
46c47,48
< REAL, DIMENSION(3,3) :: R2H=(/TT,OT,OT,-OT,OT,OT,-OT,-TT,OT/)
---
> REAL, DIMENSION(3,3) :: R2H=RESHAPE((/TT,OT,OT,-OT,OT,OT,
> & -OT,-TT,OT/), (/3,3/))
sources_spec3/main_summatcv.f
70c70
< & .OR.(SO_FLAG /= SO_FLAG_OLD))THEN
---
> & .OR.(SO_FLAG .neqv. SO_FLAG_OLD))THEN
94c94
< & .OR.(SO_FLAG /= SO_FLAG_OLD))THEN
---
> & .OR.(SO_FLAG .neqv. SO_FLAG_OLD))THEN
Make.FC_intel
2c2
< FC= ifort
---
> FC= gfortran
27,28c27,28
< FFLAGS= -O -ip -r8 -qmkl=sequential -I${SD} -I${SD2} -I${SDF} -I${SDP} -I${SDSU} -I${SDA} -I${SDFS}
< LFLAGS= -O -ip -r8 -qmkl=sequential
---
> FFLAGS= -fdefault-real-8 -fdefault-double-8 -I${SD} -I${SD2} -I${SDF} -I${SDP} -I${SDSU} -I${SDA} -I${SDFS}
> LFLAGS= -fdefault-real-8 -fdefault-double-8 -llapack -lblas -lfftw3
Make.conf(新規作成)
LIB = -llapack -lblas -lfftw3
Make.FC_intel
2,3c2,3
< FC= ifort
< MPIFC= mpif90
---
> FC= frtpx
> MPIFC= mpifrtpx
27,28c27,28
< FFLAGS= -O -ip -r8 -qmkl=sequential -I${SD} -I${SD2} -I${SDF} -I${SDP} -I${SDSU} -I${SDA} -I${SDFS}
< LFLAGS= -O -ip -r8 -qmkl=sequential
---
> FFLAGS= -KNOSVE -C cdRR8 -SSL2 -I${SD} -I${SD2} -I${SDF} -I${SDP} -I${SDSU} -I${SDA} -I${SDFS}
> LFLAGS= -KNOSVE -C cdRR8 -SSL2
Make.conf(新規作成)
LIB = -SSL2 -lfftw3
$ find ./ -name "*.o" -delete -or -name "*.mod" -delete
$ make all
$ make -f pMakefile all
export PATH=~/hilapw/bin/:$PATH
$ getdata
GGA PBE
システム名(「fcc Cu」など)
-----NSPIN(コメント行)
1 (1がno-mag)
-----SPACE GROUP AND LATTICE CONSTANTS (コメント行)
I4/m2/m2/m (空間群)
3.9034920000 3.9034920000 12.9019480000 (格子乗数 a, b, c)
90.0000000000 90.0000000000 90.0000000000 (格子乗数 α, β, γ)
-----ATOM INFORMATION (コメント行)
4 (独立なワイコフ座標の数)
Sr 0 (元素、0は固定?)
0.0000000000 0.0000000000 0.3525790000 (ワイコフ座標)
Ru 0
0.0000000000 0.0000000000 0.0000000000
O 0
0.0000000000 0.0000000000 0.1628990000
O 0
0.0000000000 0.5000000000 0.0000000000
-----K-POINT INFORMATION (コメント行)
0 (「0」は一様kグリッド計算を表す)
8 8 8 (kグリッド数)
$ xsets
$ mv wavout wavin
HiLAPW 1.0
20.0 emax
160.0 egmax
-1 lbroad
0.005 deltae
0 ne
-1 atomic_loop_mode
loop dta scf cmix smix field
10 0.00 5 0.20 0.00 0.00 0.00
$ mpiexec xplapw
$ LAcopy A1
0 (「0」は一様kグリッド計算を表す)
16 16 16 (kグリッド数)
$ xnewa
$ mv wavout wavin
$ mpiexec xplapw
$ LAcopy A2
$ mpiexec xpdoss
$ getfermi outA2 > fermi
&page
porix=5.0, poriy=5.0, nframe=1
/
&frame
forix=0.0, foriy=0.0, flenx=10.0, fleny=10.0
fmkrx=0.2, fmkry=0.2
fwidt=5.0
xmin= -10.0, xmax=10.0, xdel=2.0
xos= フェルミ準位。上記参照
xmu=13.60569228
ymin= 0.0, ymax= 1.0, ydel=0.2
yos=0.0, ymu=0.073498
font='Times-Roman', fonts=0.8
fontx='Times-Roman', fontxs=0.6
fonty='Times-Roman', fontys=0.6
name='グラフのタイトル', namep='l'
namex='ENERGY(eV)', namexp='b', formx='(i3)'
namey='DOS(/eV)', nameyp='l', formy='(f4.1)'
nline=5
/
&line
finame='pdos', indx=3, indy=10, lit=0, liw=6, lic=10
/
&line
finame='pdos', indx=3, indy=11, lit=0, liw=6, lic=3
/
&line
finame='pdos', indx=3, indy=14, lit=0, liw=6, lic=2
/
&line
finame='pdos', indx=3, indy=16, lit=0, liw=6, lic=6
/
&line
finame='fermiA2', indx=1, indy=2, lit=0, liw=3, lic=0
/
$ PSP < psp_pdos > pdos.ps
HiLAPW 1.0
20.0 emax
160.0 egmax
1 lbroad
0.005 deltae
-2 ne
-1 atomic_loop_mode
loop dta scf cmix smix field
1 0.00 0 0.00 0.00 0.00 0.00
6
0.5 0.0 0.0 1.0
0.4 0.0 0.0 1.0
0.3 0.0 0.0 1.0
0.2 0.0 0.0 1.0
0.1 0.0 0.0 1.0
0.0 0.0 0.0 1.0
6
0.0 0.0 0.0 1.0
0.1 0.1 0.0 1.0
0.2 0.2 0.0 1.0
0.3 0.3 0.0 1.0
0.4 0.4 0.0 1.0
0.5 0.5 0.0 1.0
6
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
ef=`get1fermi outA2`
for j in GX KG LG WL XU
do
cp wavA2 wavin
cp ~/hilapw/bz/kpt.fcc.${j} kpts.in
xnewa
mv wavout wavin
mpiexec xplapw
LAcopy A2${j}
cp wavA2${j} wavin
xsymm
cat ek.list cm.list | xrept
mv eig1 eig1${j}
if [ -f eig2 ]; then
mv eig2 eig2${j}
fi
mv symm.out soutA2${j}
mv ek.list eklA2${j}
mv cm.list cmlA2${j}
done
sed -e "s/FERMI_ENERGY/${ef}/g" -e "s/SYSTEM/「グラフのタイトル」/g" -e "s/SCF/A2/g" ~/hilapw/data/psp_ek_fcc_template > psp_ek
PSP < psp_ek > ek.ps
$ cp wavA2 wavin
$ grep NKPT outA2
fitb.in (コメント行)
NB1 NB2 (コメント行)
25 27 (フェルミ面を含むバンドの上限と下限)
MODE (コメント行)
2 (「2」はスプライン補間を表す)
NSTAR
1047(細かいk点でのNKPTの3倍、この場合は既約k点数が349)
$ xfitb
ferm.in (コメント行)
0 0 0 (おそらく固定?)
0.00000 0.85178 0.25771 0.88991 44 (逆格子ベクトルとその長さ、分割数)
0.85178 0.00000 0.25771 0.88991 44
0.85178 0.85178 0.00000 1.20460 60
$ xferm
$ xf2f
$ get1fermi outA2
area.in (コメント行)
# center (コメント行)
0.42589 0.42589 0.00000 (断面積を捜査する「中心」。デカルト座標で指定する)
# magnetic field angles (THETA1 PHI1 THETA2 PHI2 NANGLE) (コメント行)
0.0 0.0 45.0 0.0 45 (始めのオイラー角、終わりのオイラー格、分割数)
# search lengths (コメント行)
0.26 20 0.0 0.86 (断面積を捜査する「長さ」と分割数)
# ispin, iband (コメント行)
1 1 (断面積を計算するスピンとバンドを指定する)
# fermi (コメント行)
0.6773931350 A2 (フェルミエネルギー、「A2」固定?)
$ xare