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<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>My
input file is as following,<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'> &CONTROL<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
calculation='nscf',<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
restart_mode='from_scratch',<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'> <o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
pseudo_dir='/home/tao/pseudo/',<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
tstress=.true.<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
tprnfor=.true.<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>/<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>&SYSTEM<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'> ibrav=6,
a=4.594,c=2.958, nat=6,ntyp=2,<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'> ecutwfc=16,<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>/<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>&ELECTRONS<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
conv_thr=1.0d-8,<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
mixing_beta=0.7,<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
mixing_mode='plain',<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>/<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>&IONS<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
ion_dynamics='bfgs',<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
upscale=10<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>
/<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>ATOMIC_SPECIES<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'> Ti
47.867 Ti.vdb.UPF<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'> O
15.9994 O.vdb.UPF<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>ATOMIC_POSITIONS
crystal<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>Ti 0.00
0.00 0.00<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>Ti
0.5 0.5 0.5<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>O
0.3053 0.3053 0.00<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>O
0.6947 0.6947 0.00<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>O
0.1947 0.8053 0.50<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>O
0.8053 0.1947 0.50<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>K_POINTS
<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>36<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.5 0.5
0.5 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.4 0.4
0.4 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.3 0.3
0.3 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.2 0.2
0.2 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.1 0.1
0.1 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.1 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.2 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.3 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.4 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.5 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.6 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.7 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.8 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.9 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.1
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.2
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.3
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.4
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.5
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.6
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.7
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.8
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.9
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 1.0
1.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.9
0.9 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.8
0.8 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.7
0.7 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.6
0.6 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.5
0.5 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.4
0.4 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.3
0.3 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.2
0.2 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.1
0.1 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>0.0 0.0
0.0 1<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>And the
output file is:<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>…….<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=3 face="Times New Roman"><span lang=EN-US style='font-size:12.0pt'>…. </span></font><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New"'>End of band structure calculation<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New"'> k =
0.5000 0.5000 0.5000 band energies (ev):<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New"'> -48.0011 -47.9986 -24.3665 -24.3599 -23.9018
-23.9017 -23.6774 -23.6773<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New"'> -9.6133 -9.6128 -9.5064
-9.5063 3.0737 3.0742 3.4060 3.4062<o:p></o:p></span></font></p>
<p class=MsoNormal align=left style='text-align:left;text-autospace:none'><font
size=2 face="Courier New"><span lang=EN-US style='font-size:10.0pt;font-family:
"Courier New"'> 4.6156 4.6161
5.5717 5.5719 6.6187 6.6188
6.7179 6.7182<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span lang=EN-US
style='font-size:12.0pt'><o:p> </o:p></span></font></p>
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