update an example to calculate magnetoresistance of Cu

examples/Cu/AMR-xy/AMR_rhoT.py

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+# Merge data of the same temperature from different folders.
+import os
+import re
+
+def extract_different_temp_data(f, ca_num, output_dir):
+    """
+    :param f:
+    :param ca_num
+    :return:
+    """
+    with open(f, 'r', encoding='utf-8') as data_file:
+        line = data_file.readline()
+        while line:
+            if '#  T' in line:
+                line=line.strip()
+                tmp = line.split(' ')[-2]
+                output_file = './{}/{}K.dat'.format(output_dir, tmp)
+                with open(output_file, 'a+', encoding='utf-8') as out:
+                    out.write('# {}\n'.format(ca_num))
+                    line = data_file.readline()
+                    while line:
+                        if '#  T' not in line:
+                            out.write(line)
+                            line = data_file.readline()
+                        else:
+                            break
+            else:
+                line = data_file.readline()
+
+
+if __name__ == '__main__':
+    number=1 #Btheta as the variable, number=0; Bphi as the variable, number=1
+    dirs = os.listdir('.')
+    if not os.path.exists('./rho'):
+        os.mkdir('./rho')
+    files= os.listdir('./rho')
+    for file in files:
+        if file.endswith('K.dat'):
+            file_path = os.path.join('./rho', file)
+            os.remove(file_path)
+
+    tmp_list = []
+    for dir_name in dirs:
+        if 'Btheta' in dir_name:
+            angle=re.findall(r'\d+',dir_name)
+            tmp=int(angle[number])
+            tmp_list.append(tmp)
+    tmp_list.sort()
+    for dir_name_num in tmp_list:
+        ca_num = str(int(dir_name_num))
+        #dir_name = 'Btheta' + str(dir_name_num) + 'Bphi90'
+        dir_name = 'Btheta90'+ 'Bphi' + str(dir_name_num) 
+        extract_different_temp_data('./{}/rho_total_mu_0.00eV.dat'.format(dir_name), ca_num=ca_num, output_dir='rho')

examples/Cu/AMR-xy/AMR_rhotheta.py

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+import os
+import re
+import numpy as np
+def extract_rho_theta(f,dtheta,num_show,interval_line,choose,output_file, output_dir):
+    index = -1
+    for _ in range(num_show):
+       theta=-dtheta
+       index = index+1
+       with open(f, 'r', encoding='utf-8') as data_file:
+          line = data_file.readline()
+          outfile = './{}/{}'.format(output_dir,output_file)
+          with open(outfile, 'a+', encoding='utf-8') as out:
+               out.write('#Btau = {:.2f}\n'.format(choose[index]))
+               out.write('\n')
+               while line:
+                  if 'BTau' in line:
+                     theta=theta+dtheta
+                     for __ in range(index*interval_line+1):
+                         line=data_file.readline()
+                     parts=line.split()
+                     formparts=['{:>14}'.format(part) for part in parts]
+                     formparts[0]='{:>5}'.format(str(theta))
+                     line='   '.join(formparts)+'\n'
+                     out.write(line)
+                     line = data_file.readline()
+                  else:
+                     line = data_file.readline()
+
+
+if __name__ == '__main__':
+    theta_interval=5
+    Btau_show=6
+    Btau_num=101
+    Btau_max=10
+    Btau_list=np.linspace(0,Btau_max,Btau_num)
+    Btau_interval=int((Btau_num-1)/(Btau_show-1))
+    Btau_choose=Btau_list[::Btau_interval]
+    dirs = os.listdir('.')
+    if not os.path.exists('./rhotheta'):
+        os.mkdir('./rhotheta')
+    files= os.listdir('./rhotheta')
+    for file in files:
+        if file.endswith('K_Btau.dat'):
+            file_path = os.path.join('./rhotheta', file)
+            os.remove(file_path)
+    tmp_list = []
+    for dir_name in dirs:
+        if 'K.dat' in dir_name:
+            number=re.findall(r'\d+\.\d+',dir_name)
+            tmp_list.append(number[0])
+    for temperature_name in tmp_list:
+        temperature_name = str(temperature_name)
+        extract_rho_theta('./{}K.dat'.format(temperature_name),dtheta=theta_interval,num_show=Btau_show, interval_line=Btau_interval,choose=Btau_choose,output_file='./{}K_Btau.dat'.format(temperature_name), output_dir='rhotheta')
+

examples/Cu/AMR-xy/AMR_rhoxx.gnu

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+set encoding iso_8859_1
+set terminal pdfcairo enhanced color font "Arial,20" size 8, 6
+set output 'rhoxx.pdf'
+set border lw 10
+set autoscale fix
+set ylabel '{/Symbol r}_{xx}*{/Symbol t} ({/Symbol W}*m*s)'
+set format y "%1.1e"
+set xlabel '{/Symbol \161}'
+set xrange [0:180]
+set yrange [1.2e-21:2.5e-21]
+set xtics 30
+set key outside
+#unset key
+set palette defined (0 'red', 1 'green')
+unset colorbox
+
+set lmargin at screen 0.25    # 左边距占页面宽度的10%
+set rmargin at screen 0.80    # 右边距占页面宽度的90%
+set bmargin at screen 0.2    # 下边距占页面高度的10%
+set tmargin at screen 0.9    # 上边距占页面高度的90%
+
+set ylabel  offset -5,0
+set xlabel  offset 0,-1
+set key right vertical spacing 5
+set xtics font ",33"
+set ytics font ",33"
+set ylabel font ",40"
+set xlabel font ",40"
+set key font ",27"
+set key spacing 1.2
+set key samplen 1.0
+set xtics 30
+set ytics 0.3e-21
+
+
+Bmin =  2.00
+Bmax = 10.00
+NumB =   6
+lw =    10
+
+plot for [i=0:NumB-1] '90.0000K_Btau.dat' every :::i::i+1 u 1:2 w l lw lw  title sprintf('B=%.0f T',2*i)

examples/Cu/AMR-xy/AMR_rhozz.gnu

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+set encoding iso_8859_1
+set terminal pdfcairo enhanced color font "Arial,20" size 8, 6
+set output 'rhozz.pdf'
+set border lw 10
+set autoscale fix
+set ylabel '{/Symbol r}_{zz}*{/Symbol t} ({/Symbol W}*m*s)'
+set format y "%1.1e"
+set xlabel '{/Symbol \161}'
+set xrange [0:180]
+set yrange [1.2e-21:2.7e-21]
+set xtics 30
+set key outside
+#unset key
+set palette defined (0 'red', 1 'green')
+unset colorbox
+
+set lmargin at screen 0.25    # 左边距占页面宽度的10%
+set rmargin at screen 0.80    # 右边距占页面宽度的90%
+set bmargin at screen 0.2    # 下边距占页面高度的10%
+set tmargin at screen 0.9    # 上边距占页面高度的90%
+
+set ylabel  offset -5,0
+set xlabel  offset 0,-1
+set key right vertical spacing 5
+set xtics font ",33"
+set ytics font ",33"
+set ylabel font ",40"
+set xlabel font ",40"
+set key font ",27"
+set key spacing 1.2
+set key samplen 1.0
+set xtics 30
+set ytics 0.3e-21
+
+
+Bmin =  2.00
+Bmax = 10.00
+NumB =   6
+lw =    10
+
+plot for [i=0:NumB-1] '90.0000K_Btau.dat' every :::i::i+1 u 1:10 w l lw lw  title sprintf('B=%.0f T',2*i)

examples/Cu/AMR-xy/xyplane.sh

@@ -0,0 +1,121 @@
+#!/bin/bash
+
+# alpha is the angle between the magnetic field and the z' axis in the z'-b plane, where z' axis is
+# perpendicular to a and b axis.
+
+for ((iphi=0; iphi<=36; iphi++))
+do
+
+theta=90
+phi=`echo "$iphi*5"|bc`
+dir='Btheta'$theta'Bphi'$phi
+echo $theta $phi $dir
+mkdir $dir
+
+cat >$dir/wt.in <<EOF
+&TB_FILE
+Hrfile = 'wannier90_hr.dat_nsymm48'
+/
+
+
+&CONTROL
+Boltz_OHE_calc        = T
+Symmetry_Import_calc = T ! please set it to be true for magnetoresistance calculation
+/
+
+&SYSTEM
+SOC = 0                ! without soc : SOC=0; with soc : SOC=1
+E_FERMI = 7.7083       ! e-fermi
+Btheta= $theta, Bphi= $phi    ! magnetic field direction, Btheta is the angle with z axial, Bphi is the angle with respect to x axial in the x-y plane
+NumOccupied = 6        ! set it anyway even don't use it.
+/
+
+&PARAMETERS
+OmegaNum = 1        ! omega number
+OmegaMin = 0     ! energy interval
+OmegaMax = 0     ! energy interval E_i= OmegaMin+ (OmegaMax-OmegaMin)/(OmegaNum-1)*(i-1)
+EF_broadening = 0.05  ! in eV, a broadening factor to choose the k points for integration
+Nk1 =81            ! Kmesh(1) for KCUBE_BULK
+Nk2 =81            ! Kmesh(2) for KCUBE_BULK
+Nk3 =81            ! Kmesh(3) for KCUBE_BULK
+BTauNum= 101        ! Number of B*tau we calculate
+BTauMax = 10.0      ! The maximum B*tau, starting from Btau=0.
+Tmin = 30           ! Temperature in Kelvin
+Tmax = 120          ! Temperature in Kelvin
+NumT = 4           ! number temperature we calculate. T_i=Tmin+(Tmax-Tmin)*(i-1)/(NumT-1)
+Nslice_BTau_Max = 20000 ! increase this number if negative magnetoresistance occurs, default =5000 
+RKF45_PERIODIC_LEVEL = 1 !
+/
+
+LATTICE
+Angstrom
+   0.0000000   1.8075000   1.8075000
+   1.8075000   0.0000000   1.8075000
+   1.8075000   1.8075000   0.0000000
+
+ATOM_POSITIONS
+1                               ! number of atoms for projectors
+Cartisen                          ! Direct or Cartisen coordinate
+Cu    0.000000      0.000000      0.000000
+
+PROJECTORS
+9            ! number of projectors
+Cu s s s  s s dxy dyz dzx dx2-y2 dz2
+
+SURFACE            ! should be given even don't use
+ 1  0  0
+ 0  1  0
+
+SELECTEDBANDS
+1
+6
+
+KCUBE_BULK
+ 0.00  0.00  0.00   ! Original point for 3D k plane
+ 1.00  0.00  0.00   ! The first vector to define 3d k space plane
+ 0.00  1.00  0.00   ! The second vector to define 3d k space plane
+ 0.00  0.00  1.00   ! The third vector to define 3d k cube
+EOF
+
+cat>$dir/wt-theta.sh<<EOF2
+#!/bin/bash -l
+
+##SBATCH --exclusive
+#SBATCH --account=hmt03
+#SBATCH --time=72:00:00
+##SBATCH --exclude=hpcc[154,155,156,114]
+#SBATCH --nodes=1
+##SBATCH --gres=gpu:4
+#SBATCH --partition=long
+#SBATCH --ntasks-per-core=1
+#SBATCH --cpus-per-task=1
+#SBATCH --ntasks-per-node=56
+#SBATCH --job-name=vasp_run
+#SBATCH --output=./log
+#SBATCH --error=./errormsg
+export OMP_NUM_THREADS=1
+export MKL_NUM_THREADS=1
+export MV2_ENABLE_AFFINITY=0
+echo "The current job ID is $SLURM_JOB_ID"
+echo "Running on $SLURM_JOB_NUM_NODES nodes:"
+echo $SLURM_JOB_NODELIST
+echo "Using $SLURM_NTASKS_PER_NODE tasks per node"
+echo "A total of $SLURM_NTASKS tasks is used"
+
+ulimit -s unlimited
+ulimit -c unlimited
+module load cuda11.8
+module load oneapi22.3
+module load nvhpc/22.11
+
+mpirun /home/liuzh/Wanniertools/wannier_tools/bin/wt.x
+
+echo work done
+EOF2
+
+cp wannier90_hr.dat_nsymm48 $dir/
+cd $dir
+sbatch wt-theta.sh
+cd ..
+done
+

examples/Cu/kpath.gnu

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+set encoding iso_8859_1
+set terminal pdfcairo enhanced color font "Times-New-Roman,30" size  8,8
+set palette defined ( 0  "green", 5 "yellow", 10 "red" )
+set output 'kevolve.pdf'
+set style data linespoints
+set lmargin at screen 0.25    # 左边距占页面宽度的10%
+set rmargin at screen 0.95    # 右边距占页面宽度的90%
+set bmargin at screen 0.2    # 下边距占页面高度的10%
+set tmargin at screen 0.9    # 上边距占页面高度的90%
+unset ztics
+set pointsize 0.8
+set view 0,0
+set key font ",40"
+set key samplen 0.8
+set key spacing 1.5
+#set mxtics 0.005
+#set ytics 0.05
+set xtics font ",55"
+set ytics font ",55"
+set ylabel font ",60"
+set xlabel font ",60"
+set ylabel offset -3.8,0
+set xtics  offset 0.0,-0.1
+set xlabel offset 0.0,-0.5
+set border lw 10
+
+
+set xlabel "k_x (1/{\305})"
+set ylabel "k_y (1/{\305})"
+set xrange [-1.0:1.0]
+set yrange [-1.0:1.0]
+set xtics 0.4
+set ytics 0.4
+plot 'K.txt' u ( $2):($3)  w p pt 6 ps 0.2 lc rgb '#712A7D'   title sprintf('kz=0 (1/{\305})'),\

examples/Cu/lpath.gnu

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+set encoding iso_8859_1
+set terminal pdfcairo enhanced color font "Times-New-Roman,30" size  8,8
+set palette defined ( 0  "green", 5 "yellow", 10 "red" )
+set output 'levolve.pdf'
+set style data linespoints
+set lmargin at screen 0.25    # 左边距占页面宽度的10%
+set rmargin at screen 0.95    # 右边距占页面宽度的90%
+set bmargin at screen 0.2    # 下边距占页面高度的10%
+set tmargin at screen 0.9    # 上边距占页面高度的90%
+unset ztics
+set pointsize 0.8
+set view 0,0
+set key font ",40"
+set key samplen 0.8
+set key spacing 1.5
+#set mxtics 0.005
+#set ytics 0.05
+set xtics font ",55"
+set ytics font ",55"
+set ylabel font ",60"
+set xlabel font ",60"
+set ylabel offset -3.8,0
+set xtics  offset 0.0,-0.1
+set xlabel offset 0.0,-0.5
+set border lw 10
+
+
+set xlabel "l_x ({\305})"
+set ylabel "l_y ({\305})"
+set xrange [-0.6:0.6]
+set yrange [-0.6:0.6]
+set xtics 0.3
+set ytics 0.3
+plot 'K.txt' u ( $5):($6)  w p pt 6 ps 0.2 lc rgb '#712A7D'   title sprintf('lz=0 ({\305})'),\