<P><SPAN style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14px">Thanks, Dr.</SPAN><SPAN style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14px"> </SPAN><SPAN style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14px">Xavier </SPAN><SPAN style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14px">Bidault and Dr</SPAN><SPAN style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14px">. </SPAN><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial">Hsin-Yu Ko for your kind and helpful reply. </SPAN></P>
<P><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial"></SPAN> </P>
<P><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial">After testing the convergence of Ecutwfc for HGH PP, </SPAN><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial">I here confirm that the problem is now </SPAN></P>
<P><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial">solved after the Ecutwfc is increased up to 200 Ry or more. Thanks again. </SPAN> </P>
<P><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial"></SPAN> </P>
<P><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial">Best,</SPAN> </P>
<P><SPAN style="TEXT-ALIGN: left; WIDOWS: 2; TEXT-TRANSFORM: none; BACKGROUND-COLOR: #ffffff; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: Times New Roman; WHITE-SPACE: normal; ORPHANS: 2; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; FONT-SIZE: 14px; FONT-WEIGHT: 400; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px; font-variant-ligatures: normal; font-variant-caps: normal; text-decoration-style: initial; text-decoration-color: initial">Teng</SPAN> </P>
<P> </P>
<P> </P>
<BLOCKQUOTE style="BORDER-LEFT: #b6b6b6 2px solid; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px" class="ReferenceQuote" name="replyContent">-----原始邮件-----<BR><B>发件人:</B><SPAN id="rc_from">"Bidault, Xavier" <xavbdlt@uic.edu></SPAN><BR><B>发送时间:</B><SPAN id="rc_senttime">2022-06-19 22:30:34 (星期日)</SPAN><BR><B>收件人:</B> "杨腾" <yangteng@imr.ac.cn>, "users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org><BR><B>抄送:</B> <BR><B>主题:</B> Re: [QE-users] Stress values from vc-relax and scf are different, but why?<BR><BR>
<DIV>Hi, </DIV>
<DIV><BR></DIV>
<DIV>Your Ecutwfc is too short, especially with HGH PP. VC-relax convergence against Ecutwfc needs to be checked. NC PseudoDojo PP would require smaller Ecutwfc than HGH though. They should worth the try. </DIV>
<DIV><BR></DIV>
<DIV>Best, </DIV>
<DIV>Xavier </DIV>
<DIV></DIV><BR>
<HR style="WIDTH: 98%; DISPLAY: inline-block" tabIndex="-1">
<DIV dir="ltr" id="divRplyFwdMsg"><SPAN style="FONT-FAMILY: Calibri, sans-serif; COLOR: #000000; FONT-SIZE: 11pt"><B>From:</B> users <users-bounces@lists.quantum-espresso.org> on behalf of 杨腾 <yangteng@imr.ac.cn><BR><B>Sent:</B> Sunday, June 19, 2022 12:51 AM<BR><B>To:</B> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><BR><B>Subject:</B> [QE-users] Stress values from vc-relax and scf are different, but why?</SPAN>
<DIV> </DIV></DIV>
<DIV>
<P style="FONT-FAMILY: SimSun">Dear QE users and experts, </P>
<P style="FONT-FAMILY: SimSun"></P>
<P style="FONT-FAMILY: SimSun">I am pretty confused by the different outputed stress value from both </P>
<P style="FONT-FAMILY: SimSun">the vc-relax (the last step) and scf steps. Could you please help me </P>
<P style="FONT-FAMILY: SimSun">to figure out why. Thank you so much! </P>
<P style="FONT-FAMILY: SimSun"></P>
<P style="FONT-FAMILY: SimSun">Ted </P>
<P style="FONT-FAMILY: SimSun"></P>
<P style="FONT-FAMILY: SimSun"></P>
<P style="FONT-FAMILY: SimSun">Here is the output stress from the last step of vc-relax: </P>
<P style="FONT-FAMILY: SimSun"> total stress (Ry/bohr**3) (kbar) P= 0.01<BR> 0.00000028 -0.00000000 -0.00000013 0.04 -0.00 -0.02<BR> -0.00000000 -0.00000011 -0.00000000 -0.00 -0.02 -0.00<BR> -0.00000013 -0.00000000 0.00000011 -0.02 -0.00 0.02 </P>
<P></P>
<P>and the output stress from scf: </P>
<P></P>
<DIV> total stress (Ry/bohr**3) (kbar) P= -417.74 </DIV>
<P> -0.00286693 0.00000000 -0.00006361 -421.74 0.00 -9.36<BR> 0.00000000 -0.00279769 0.00000000 0.00 -411.55 0.00<BR> -0.00006361 0.00000000 -0.00285453 -9.36 0.00 -419.92 </P>
<DIV><BR></DIV>
<P></P>
<P>The input files for vc-relax is as below: </P>
<P></P>
<P style="FONT-FAMILY: SimSun; WHITE-SPACE: normal">---------------start of vc-relax.in--------------------- </P>
<P></P>
<P><SPAN style="FONT-FAMILY: SimSun">&CONTROL</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">calculation = 'vc-relax'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">verbosity = 'high'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">restart_mode = 'from_scratch'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">wf_collect = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">nstep = 200</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">tstress = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">tprnfor = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">outdir = './'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">prefix = 'NiP2-monoclinic'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">etot_conv_thr = 1.0D-6</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">forc_conv_thr = 1.0D-5</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">pseudo_dir = '../../pp/'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!tefield = .true. !add saw-like potential</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!dipfield = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!lelfield = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nberrycyc = 5</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!gdir = 3</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nppstr = 1</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">/</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">&SYSTEM</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">ibrav = 0</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">celldm(1) = 1.6896</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!celldm(2) =</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!celldm(3) = 9.5983431328106</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">nat = 12</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">ntyp = 2</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nbnd =</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!tot_charge =</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!tot_magnetization = </SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!starting_magnetization(1) = </SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!angle1(1) = </SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!angle2(1) =</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">ecutwfc = 120</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">ecutrho = 480 !if ncpp,stick to the 4* relation </SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nr1 =</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nr2 =</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nr3 =</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nosym = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!noinv = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!no_t_rev = .true. ! disable the usage of magnetic symmetry operations</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!occupations = 'fixed' ! set to 'tetrahedra' if calculate dos</SPAN><BR><SPAN style="FONT-FAMILY: SimSun"> occupations = 'smearing'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun"> smearing = 'gaussian'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">degauss = 0.01 ! check the smearing contribution to total energy and if it </SPAN><BR><SPAN style="FONT-FAMILY: SimSun"> ! is large then try to lower the value</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">nspin = 1 ! 1:non-polarized 2: magnetization along z axis</SPAN><BR><SPAN style="FONT-FAMILY: SimSun"><BR></SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!noncolin = .true. ! magnetization in generic direction,</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!lspinorb = .true. ! soc calculation use a pseudopotential with spin-orbit.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!assume_isolated= '2D'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!input_dft = 'vdW-DF' ! defining the DFT functional</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nqx1 = 1 ! proportional to nk1; for hybrid functions</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nqx2 = 1 ! proportional to nk2</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!nqx3 = 1 ! proportional to nk3</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!lda_plus_u = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!Hubbard_U(1) = 0</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!Hubbard_U(2) = 0</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!vdw_corr = 'DFT-D' ! Dispersion correction in vdw calculations</SPAN><BR><SPAN style="FONT-FAMILY: SimSun"><BR></SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!edir = 3 ! This is the direction of applied field</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!emaxpos = 0.95</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!eopreg = 0.1</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!eamp = 0.019446905 ! Amplitude of e-field 1a.u. = 51.4220632*10^10 V/m</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">/</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">&ELECTRONS</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">electron_maxstep = 1000</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">conv_thr = 1.0D-10</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">mixing_mode = 'plain'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!mixing_mode = 'local-TF'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">mixing_beta = 0.5</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">diagonalization = 'david'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!diago_thr_init = 1.0D-13 ! for non-scf calculations</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!diago_full_acc = .true.</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!efield = 0.027502070 ! 1 a.u. = 36.3609*10^10 V/m</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!efield_cart(1) = 0.0</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!efield_cart(2) = 0.0 </SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!efield_cart(3) = 0.027502070</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!startingpot = 'file' !start from existing charge file</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">!startingwfc = 'file'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">/</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">&IONS</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">ion_dynamics = 'bfgs'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">upscale = 1.0D3</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">trust_radius_min = 1.0D-15</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">/</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">&CELL</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">cell_dynamics = 'bfgs'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">press = 0</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">press_conv_thr = 0.01</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">cell_dofree = 'all'</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">/</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">CELL_PARAMETERS {alat}</SPAN><BR><SPAN style="FONT-FAMILY: SimSun"> 6.210735282 -0.000000003 -0.228119407</SPAN><BR><SPAN style="FONT-FAMILY: SimSun"> -0.000000002 5.833791719 -0.000000015</SPAN><BR><SPAN style="FONT-FAMILY: SimSun"> -2.783178192 -0.000000013 5.154174308</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">ATOMIC_SPECIES</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 30.9737 P.pz-hgh.UPF</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">Ni 58.6934 Ni.pz-hgh.UPF</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">ATOMIC_POSITIONS {crystal}</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.2206418181 0.1125023368 0.3445362239</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.7793582199 0.8874976832 0.6554637631</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.7793582103 0.1125022767 0.1554637796</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.2206418107 0.8874977433 0.8445362534</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.7206419422 0.6125043167 0.3445270549</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.2793580398 0.3874957243 0.6554729321</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.2793580310 0.6125043756 0.1554729615</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">P 0.7206419340 0.3874956654 0.8445270715</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">Ni 0.2499621059 0.2500045449 -0.0000154609</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">Ni 0.7500379121 0.7499954551 0.0000154609</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">Ni 0.7500378821 0.2500044729 0.5000154429</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">Ni 0.2499621649 0.7499955271 0.4999845671</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">K_POINTS {automatic} !50 ! if molecular {gamma}</SPAN><BR><SPAN style="FONT-FAMILY: SimSun">8 8 8 0 0 0</SPAN> </P>
<DIV style="FONT-FAMILY: SimSun; WHITE-SPACE: nowrap">---------------end of vc-relax.in--------------------- </DIV>
<P></P>
<P></P>
<P></P>
<P></P>
<P style="FONT-FAMILY: SimSun">And the scf input is as follows, </P>
<P style="FONT-FAMILY: SimSun">--------start of scf.in---------- </P>
<P style="FONT-FAMILY: SimSun">&CONTROL<BR>calculation = 'scf'<BR>!verbosity = 'high'<BR>restart_mode = 'from_scratch'<BR>wf_collect = .true.<BR>nstep = 200<BR>tstress = .true.<BR>tprnfor = .true.<BR>outdir = './'<BR>prefix = 'NiP2-monoclinic'<BR>etot_conv_thr = 1.0D-6<BR>forc_conv_thr = 1.0D-5<BR>pseudo_dir = '../../pp/'<BR>!tefield = .true. !add saw-like potential<BR>!dipfield = .true.<BR>!lelfield = .true.<BR>!nberrycyc = 5<BR>!gdir = 3<BR>!nppstr = 1<BR>/<BR>&SYSTEM<BR>ibrav = 0<BR>celldm(1) = 1.88964475<BR>!celldm(2) =<BR>!celldm(3) = 9.5983431328106<BR>nat = 12<BR>ntyp = 2<BR>!nbnd =<BR>!tot_charge =<BR>!tot_magnetization = <BR>!starting_magnetization(1) = <BR>!angle1(1) = <BR>!angle2(1) =<BR>ecutwfc = 120<BR>ecutrho = 480 !if ncpp,stick to the 4* relation <BR>!nr1 =<BR>!nr2 =<BR>!nr3 =<BR>!nosym = .true.<BR>!noinv = .true.<BR>!no_t_rev = .true. ! disable the usage of magnetic symmetry operations<BR>!occupations = 'fixed' ! set to 'tetrahedra' if calculate dos<BR> occupations = 'smearing'<BR> smearing = 'gaussian'<BR>degauss = 0.01 ! check the smearing contribution to total energy and if it <BR> ! is large then try to lower the value<BR>nspin = 1 ! 1:non-polarized 2: magnetization along z axis<BR><BR>!noncolin = .true. ! magnetization in generic direction,<BR>!lspinorb = .true. ! soc calculation use a pseudopotential with spin-orbit.<BR>!assume_isolated= '2D'<BR>!input_dft = 'vdW-DF' ! defining the DFT functional<BR>!nqx1 = 1 ! proportional to nk1; for hybrid functions<BR>!nqx2 = 1 ! proportional to nk2<BR>!nqx3 = 1 ! proportional to nk3<BR>!lda_plus_u = .true.<BR>!Hubbard_U(1) = 0<BR>!Hubbard_U(2) = 0<BR>!vdw_corr = 'DFT-D' ! Dispersion correction in vdw calculations<BR><BR>!edir = 3 ! This is the direction of applied field<BR>!emaxpos = 0.95<BR>!eopreg = 0.1<BR>!eamp = 0.019446905 ! Amplitude of e-field 1a.u. = 51.4220632*10^10 V/m<BR>/<BR>&ELECTRONS<BR>electron_maxstep = 1000<BR>conv_thr = 1.0D-10<BR>mixing_mode = 'plain'<BR>!mixing_mode = 'local-TF'<BR>mixing_beta = 0.5<BR>diagonalization = 'david'<BR>!diago_thr_init = 1.0D-13 ! for non-scf calculations<BR>!diago_full_acc = .true.<BR>!efield = 0.027502070 ! 1 a.u. = 36.3609*10^10 V/m<BR>!efield_cart(1) = 0.0<BR>!efield_cart(2) = 0.0 <BR>!efield_cart(3) = 0.027502070<BR>!startingpot = 'file' !start from existing charge file<BR>!startingwfc = 'file'<BR>/<BR>CELL_PARAMETERS {alat}<BR> 6.2577067603003895 0.0000000000000000 -0.0777025195301591<BR> 0.0000000000000000 5.5251065872474996 0.0000000000000000<BR> -2.6753479058107592 0.0000000000000000 4.8473353267277162<BR>ATOMIC_SPECIES<BR>P 30.9737 P.pz-hgh.UPF<BR>Ni 58.6934 Ni.pz-hgh.UPF<BR>ATOMIC_POSITIONS (crystal)<BR> P 0.2015645274872214 0.1129918772500652 0.3353648698544600<BR> P 0.7984355105127818 0.8870081427499362 0.6646351171455352<BR> P 0.7984354965127807 0.1129918772500652 0.1646351351455369<BR> P 0.2015645244872176 0.8870081427499362 0.8353648978544624<BR> P 0.7015644904872218 0.6129918982500636 0.3353648698544600<BR> P 0.2984354915127767 0.3870081427499364 0.6646351171455352<BR> P 0.2984354775127825 0.6129918982500636 0.1646351351455369<BR> P 0.7015644874872180 0.3870081427499364 0.8353648978544624<BR> Ni 0.2500000000000000 0.2500000000000000 -0.0000000000000000<BR> Ni 0.7500000180000015 0.7500000000000000 -0.0000000000000000<BR> Ni 0.7500000420000035 0.2500000000000000 0.5000000049999969<BR> Ni 0.2500000049999969 0.7500000000000000 0.5000000049999969<BR>K_POINTS {automatic} !50 ! if molecular {gamma}<BR>8 8 8 0 0 0<SPAN style="WHITE-SPACE: nowrap"></SPAN> </P>
<P style="FONT-FAMILY: SimSun">--------end of scf.in------------ </P></DIV></BLOCKQUOTE>