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<P style="MARGIN: 0cm 0cm 10pt" class=MsoNormal><SPAN style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT face=Calibri>Dear all,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></SPAN></P>
<P style="MARGIN: 0cm 0cm 10pt" class=MsoNormal><SPAN style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT face=Calibri>How can the spin–orbit coupling take into account in calculations? do exist <SPAN style="mso-spacerun: yes"> </SPAN>any parameter in input file.<o:p></o:p></FONT></FONT></SPAN></P>
<P style="MARGIN: 0cm 0cm 10pt" class=MsoNormal><SPAN style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT face=Calibri>This is the input file for the "scf" calculation<o:p></o:p></FONT></FONT></SPAN></P><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>&control<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>calculation = 'scf'<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'from_scratch'<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>tstress = .true.,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>tprnfor = .true.,<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>prefix='810-28',<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir='./',<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>outdir='./',<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>/<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>&system<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=<SPAN style="mso-spacerun: yes"> </SPAN>2, celldm(1) =11.850000<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>nat=<SPAN style="mso-spacerun: yes"> </SPAN>2, ntyp= 2,<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc =100.0, ecutrho=400.0,<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>/<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>&electrons<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>diagonalization='david'<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta = 0.7<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr =<SPAN style="mso-spacerun: yes"> </SPAN>1.0d-7<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>/<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>ATOMIC_SPECIES<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US> <SPAN style="mso-spacerun: yes"> </SPAN>al<SPAN style="mso-spacerun: yes"> </SPAN>26.9815<SPAN style="mso-spacerun: yes"> </SPAN>al_pz.upf<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>bi<SPAN style="mso-spacerun: yes"> </SPAN>208.980<SPAN style="mso-spacerun: yes"> </SPAN>bi_pz.upf<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>ATOMIC_POSITIONS <o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>al<SPAN style="mso-spacerun: yes"> </SPAN>0.00000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>bi<SPAN style="mso-spacerun: yes"> </SPAN>0.25000<SPAN style="mso-spacerun: yes"> </SPAN>0.25000<SPAN style="mso-spacerun: yes"> </SPAN>0.25000<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US>K_POINTS automatic<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US>8 8 8 0 0 0<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE>
<P style="MARGIN: 0cm 0cm 10pt" class=MsoNormal><SPAN style="mso-ansi-language: EN-US" lang=EN-US><FONT size=3><FONT face=Calibri>This is the input file for the "nscf" calculation<o:p></o:p></FONT></FONT></SPAN></P><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>&control<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>calculation = 'nscf'<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'from_scratch'<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>tstress = .true.,<SPAN style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>tprnfor = .true.,<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>prefix='810-28',<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir='./',<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>outdir='./',<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>/<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>&system<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=<SPAN style="mso-spacerun: yes"> </SPAN>2, celldm(1) =11.850000<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>nat=<SPAN style="mso-spacerun: yes"> </SPAN>2, ntyp= 2, nbnd = 8, <o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc =100.0, ecutrho=400.0,<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>/<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>&electrons<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>diagonalization='david'<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta = 0.7<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr =<SPAN style="mso-spacerun: yes"> </SPAN>1.0d-7<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>/<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US>ATOMIC_SPECIES<o:p></o:p></SPAN></PRE><PRE><SPAN style="mso-ansi-language: EN-US" lang=EN-US><o:p> </o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN>al<SPAN style="mso-spacerun: yes"> </SPAN>26.9815<SPAN style="mso-spacerun: yes"> </SPAN>al_pz.upf<o:p></o:p></SPAN></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-ansi-language: EN-US" lang=EN-US><SPAN style="mso-spacerun: yes"> </SPAN></SPAN>bi<SPAN style="mso-spacerun: yes"> </SPAN>208.980<SPAN style="mso-spacerun: yes"> </SPAN>bi_pz.upf</PRE><PRE><o:p> </o:p></PRE><PRE><o:p> </o:p></PRE><PRE>ATOMIC_POSITIONS </PRE><PRE><o:p> </o:p></PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-spacerun: yes"> </SPAN>al<SPAN style="mso-spacerun: yes"> </SPAN>0.00000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000</PRE><PRE style="LINE-HEIGHT: 150%"><SPAN style="mso-spacerun: yes"> </SPAN>bi<SPAN style="mso-spacerun: yes"> </SPAN>0.25000<SPAN style="mso-spacerun: yes"> </SPAN>0.25000<SPAN style="mso-spacerun: yes"> </SPAN>0.25000</PRE><PRE><o:p> </o:p></PRE><PRE style="LINE-HEIGHT: 150%">K_POINTS </PRE><PRE style="LINE-HEIGHT: 150%">21</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000<SPAN style="mso-spacerun: yes"> </SPAN>1.0000</PRE><PRE style="LINE-HEIGHT: 150%">0.1000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000<SPAN style="mso-spacerun: yes"> </SPAN>0.9000</PRE><PRE style="LINE-HEIGHT: 150%">0.2000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000<SPAN style="mso-spacerun: yes"> </SPAN>0.8000</PRE><PRE style="LINE-HEIGHT: 150%">0.3000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000<SPAN style="mso-spacerun: yes"> </SPAN>0.7000</PRE><PRE style="LINE-HEIGHT: 150%">0.4000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000<SPAN style="mso-spacerun: yes"> </SPAN>0.6000</PRE><PRE style="LINE-HEIGHT: 150%">0.5000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000</PRE><PRE style="LINE-HEIGHT: 150%">0.4000<SPAN style="mso-spacerun: yes"> </SPAN>0.4000<SPAN style="mso-spacerun: yes"> </SPAN>0.4000</PRE><PRE style="LINE-HEIGHT: 150%">0.3000<SPAN style="mso-spacerun: yes"> </SPAN>0.3000<SPAN style="mso-spacerun: yes"> </SPAN>0.3000</PRE><PRE style="LINE-HEIGHT: 150%">0.2000<SPAN style="mso-spacerun: yes"> </SPAN>0.2000<SPAN style="mso-spacerun: yes"> </SPAN>0.2000</PRE><PRE style="LINE-HEIGHT: 150%">0.1000<SPAN style="mso-spacerun: yes"> </SPAN>0.1000<SPAN style="mso-spacerun: yes"> </SPAN>0.1000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.1000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.2000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.3000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.4000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.5000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.6000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.7000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.8000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.9000</PRE><PRE style="LINE-HEIGHT: 150%">0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>1.0000</PRE><PRE style="LINE-HEIGHT: 150%"><o:p> </o:p></PRE>
<P style="LINE-HEIGHT: normal; MARGIN: 0cm 0cm 5.25pt; BACKGROUND: white" class=MsoNormal><SPAN style="FONT-FAMILY: 'Verdana','sans-serif'; COLOR: #2a2a2a; FONT-SIZE: 12pt; mso-fareast-font-family: 'Times New Roman'; mso-bidi-font-family: Tahoma; mso-fareast-language: FR">***********************************************************</SPAN><SPAN style="FONT-FAMILY: 'Tahoma','sans-serif'; COLOR: #2a2a2a; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times New Roman'; mso-fareast-language: FR"><BR></SPAN><SPAN style="FONT-FAMILY: 'Arial','sans-serif'; COLOR: #2a2a2a; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times New Roman'; mso-fareast-language: FR">Ramzi Alaya<o:p></o:p></SPAN></P>
<P style="LINE-HEIGHT: normal; MARGIN: 0cm 0cm 5.25pt; BACKGROUND: white" class=MsoNormal><SPAN style="FONT-FAMILY: 'Arial','sans-serif'; COLOR: #2a2a2a; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times New Roman'; mso-fareast-language: FR">E-mail : ramzialaya@hotmail.fr<BR>Faculté des Sciences de Gabès, Cité Erriadh 6072 Gabès- Tunisie<BR>Unité de Recherche sur les Hétéro-Epitaxies et Applications</SPAN><SPAN style="FONT-FAMILY: 'Tahoma','sans-serif'; COLOR: #2a2a2a; FONT-SIZE: 10pt; mso-fareast-font-family: 'Times New Roman'; mso-fareast-language: FR"><o:p></o:p></SPAN></P> </div></body>
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