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quanshengwuquanshengwu
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update an example to calculate magnetoresistance of Cu
1 parent d8cf608 commit 2cf17c3

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‎examples/Cu/AMR-xy/AMR_rhoT.py

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# Merge data of the same temperature from different folders.
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import os
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import re
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def extract_different_temp_data(f, ca_num, output_dir):
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"""
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:param f:
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:param ca_num
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:return:
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"""
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with open(f, 'r', encoding='utf-8') as data_file:
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line = data_file.readline()
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while line:
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if '# T' in line:
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line=line.strip()
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tmp = line.split(' ')[-2]
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output_file = './{}/{}K.dat'.format(output_dir, tmp)
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with open(output_file, 'a+', encoding='utf-8') as out:
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out.write('# {}\n'.format(ca_num))
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line = data_file.readline()
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while line:
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if '# T' not in line:
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out.write(line)
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line = data_file.readline()
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else:
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break
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else:
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line = data_file.readline()
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if __name__ == '__main__':
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number=1 #Btheta as the variable, number=0; Bphi as the variable, number=1
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dirs = os.listdir('.')
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if not os.path.exists('./rho'):
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os.mkdir('./rho')
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files= os.listdir('./rho')
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for file in files:
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if file.endswith('K.dat'):
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file_path = os.path.join('./rho', file)
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os.remove(file_path)
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tmp_list = []
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for dir_name in dirs:
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if 'Btheta' in dir_name:
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angle=re.findall(r'\d+',dir_name)
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tmp=int(angle[number])
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tmp_list.append(tmp)
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tmp_list.sort()
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for dir_name_num in tmp_list:
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ca_num = str(int(dir_name_num))
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#dir_name = 'Btheta' + str(dir_name_num) + 'Bphi90'
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dir_name = 'Btheta90'+ 'Bphi' + str(dir_name_num)
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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
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import re
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import numpy as np
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def extract_rho_theta(f,dtheta,num_show,interval_line,choose,output_file, output_dir):
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index = -1
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for _ in range(num_show):
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theta=-dtheta
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index = index+1
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with open(f, 'r', encoding='utf-8') as data_file:
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line = data_file.readline()
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outfile = './{}/{}'.format(output_dir,output_file)
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with open(outfile, 'a+', encoding='utf-8') as out:
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out.write('#Btau = {:.2f}\n'.format(choose[index]))
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out.write('\n')
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while line:
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if 'BTau' in line:
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theta=theta+dtheta
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for __ in range(index*interval_line+1):
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line=data_file.readline()
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parts=line.split()
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formparts=['{:>14}'.format(part) for part in parts]
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formparts[0]='{:>5}'.format(str(theta))
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line=' '.join(formparts)+'\n'
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out.write(line)
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line = data_file.readline()
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else:
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line = data_file.readline()
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if __name__ == '__main__':
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theta_interval=5
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Btau_show=6
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Btau_num=101
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Btau_max=10
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Btau_list=np.linspace(0,Btau_max,Btau_num)
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Btau_interval=int((Btau_num-1)/(Btau_show-1))
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Btau_choose=Btau_list[::Btau_interval]
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dirs = os.listdir('.')
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if not os.path.exists('./rhotheta'):
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os.mkdir('./rhotheta')
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files= os.listdir('./rhotheta')
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for file in files:
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if file.endswith('K_Btau.dat'):
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file_path = os.path.join('./rhotheta', file)
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os.remove(file_path)
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tmp_list = []
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for dir_name in dirs:
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if 'K.dat' in dir_name:
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number=re.findall(r'\d+\.\d+',dir_name)
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tmp_list.append(number[0])
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for temperature_name in tmp_list:
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temperature_name = str(temperature_name)
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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')
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‎examples/Cu/AMR-xy/AMR_rhoxx.gnu

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set encoding iso_8859_1
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set terminal pdfcairo enhanced color font "Arial,20" size 8, 6
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set output 'rhoxx.pdf'
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set border lw 10
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set autoscale fix
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set ylabel '{/Symbol r}_{xx}*{/Symbol t} ({/Symbol W}*m*s)'
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set format y "%1.1e"
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set xlabel '{/Symbol \161}'
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set xrange [0:180]
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set yrange [1.2e-21:2.5e-21]
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set xtics 30
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set key outside
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#unset key
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set palette defined (0 'red', 1 'green')
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unset colorbox
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set lmargin at screen 0.25 # 左边距占页面宽度的10%
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set rmargin at screen 0.80 # 右边距占页面宽度的90%
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set bmargin at screen 0.2 # 下边距占页面高度的10%
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set tmargin at screen 0.9 # 上边距占页面高度的90%
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set ylabel offset -5,0
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set xlabel offset 0,-1
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set key right vertical spacing 5
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set xtics font ",33"
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set ytics font ",33"
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set ylabel font ",40"
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set xlabel font ",40"
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set key font ",27"
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set key spacing 1.2
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set key samplen 1.0
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set xtics 30
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set ytics 0.3e-21
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Bmin = 2.00
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Bmax = 10.00
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NumB = 6
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lw = 10
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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
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set terminal pdfcairo enhanced color font "Arial,20" size 8, 6
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set output 'rhozz.pdf'
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set border lw 10
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set autoscale fix
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set ylabel '{/Symbol r}_{zz}*{/Symbol t} ({/Symbol W}*m*s)'
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set format y "%1.1e"
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set xlabel '{/Symbol \161}'
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set xrange [0:180]
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set yrange [1.2e-21:2.7e-21]
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set xtics 30
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set key outside
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#unset key
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set palette defined (0 'red', 1 'green')
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unset colorbox
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set lmargin at screen 0.25 # 左边距占页面宽度的10%
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set rmargin at screen 0.80 # 右边距占页面宽度的90%
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set bmargin at screen 0.2 # 下边距占页面高度的10%
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set tmargin at screen 0.9 # 上边距占页面高度的90%
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set ylabel offset -5,0
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set xlabel offset 0,-1
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set key right vertical spacing 5
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set xtics font ",33"
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set ytics font ",33"
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set ylabel font ",40"
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set xlabel font ",40"
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set key font ",27"
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set key spacing 1.2
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set key samplen 1.0
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set xtics 30
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set ytics 0.3e-21
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Bmin = 2.00
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Bmax = 10.00
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NumB = 6
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lw = 10
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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

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

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set encoding iso_8859_1
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set terminal pdfcairo enhanced color font "Times-New-Roman,30" size 8,8
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set palette defined ( 0 "green", 5 "yellow", 10 "red" )
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set output 'kevolve.pdf'
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set style data linespoints
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set lmargin at screen 0.25 # 左边距占页面宽度的10%
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set rmargin at screen 0.95 # 右边距占页面宽度的90%
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set bmargin at screen 0.2 # 下边距占页面高度的10%
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set tmargin at screen 0.9 # 上边距占页面高度的90%
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unset ztics
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set pointsize 0.8
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set view 0,0
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set key font ",40"
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set key samplen 0.8
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set key spacing 1.5
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#set mxtics 0.005
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#set ytics 0.05
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set xtics font ",55"
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set ytics font ",55"
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set ylabel font ",60"
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set xlabel font ",60"
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set ylabel offset -3.8,0
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set xtics offset 0.0,-0.1
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set xlabel offset 0.0,-0.5
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set border lw 10
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set xlabel "k_x (1/{\305})"
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set ylabel "k_y (1/{\305})"
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set xrange [-1.0:1.0]
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set yrange [-1.0:1.0]
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set xtics 0.4
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set ytics 0.4
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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
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set terminal pdfcairo enhanced color font "Times-New-Roman,30" size 8,8
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set palette defined ( 0 "green", 5 "yellow", 10 "red" )
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set output 'levolve.pdf'
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set style data linespoints
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set lmargin at screen 0.25 # 左边距占页面宽度的10%
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set rmargin at screen 0.95 # 右边距占页面宽度的90%
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set bmargin at screen 0.2 # 下边距占页面高度的10%
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set tmargin at screen 0.9 # 上边距占页面高度的90%
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unset ztics
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set pointsize 0.8
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set view 0,0
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set key font ",40"
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set key samplen 0.8
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set key spacing 1.5
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#set mxtics 0.005
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#set ytics 0.05
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set xtics font ",55"
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set ytics font ",55"
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set ylabel font ",60"
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set xlabel font ",60"
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set ylabel offset -3.8,0
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set xtics offset 0.0,-0.1
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set xlabel offset 0.0,-0.5
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set border lw 10
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set xlabel "l_x ({\305})"
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set ylabel "l_y ({\305})"
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set xrange [-0.6:0.6]
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set yrange [-0.6:0.6]
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set xtics 0.3
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set ytics 0.3
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plot 'K.txt' u ( $5):($6) w p pt 6 ps 0.2 lc rgb '#712A7D' title sprintf('lz=0 ({\305})'),\

‎examples/Cu/rho.gnu

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