<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><br>According to the error:<div>Add <span style="white-space: pre-wrap;">lspinorb=.true. to the input</span></div><div><span style="white-space: pre-wrap;"><br></span></div><div><span style="white-space: pre-wrap;">Regards</span></div><div><span style="white-space: pre-wrap;">Fariba </span></div><div><span style="white-space: pre-wrap;">IASBS<br></span>On Mon, 27/08/2018 09:13 AM, Hüsnü Kara <husnukara@konya.edu.tr> wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div style="font-family: " source="" sans="" pro",="" sans-serif;="" font-size:="" 10pt;"="">Dear Users,<br><br>My *.in file is following:<br><br>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<br>&control<br> calculation = 'scf'<br> pseudo_dir = '/truba/home/../qe-6.0/pseudo/'<br> /<br> &system<br> ibrav = 0<br> nat = 128<br> ntyp = 4<br> starting_magnetization(1) = 1<br> starting_magnetization(2) = 1<br> starting_magnetization(3) = 1<br> starting_magnetization(4) = 1<br> nspin = 2<br> occupations = 'smearing'<br> smearing = 'gaussian'<br> degauss = 0.01<br> ecutwfc = 300.0<br> /<br> &electrons<br> diagonalization = 'david'<br> conv_thr = 1.0d-4<br>/<br>K_POINTS automatic<br> 1 1 1 1 1 1<br>CELL_PARAMETERS bohr<br> .. ..... <br>ATOMIC_SPECIES<br> .. ..... *.rel-pbe-spn-rrkjus_psl.1.0.0.UPF<br> .. ..... *.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF<br> .. ..... *.rel-pbe-spn-rrkjus_psl.1.0.0.UPF<br> .. ..... *.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS crystal<br>.... ....<br>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<br><br>When I run this *.in file, I get following error message:<br><br>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<br> FR-PP please use lspinorb=.true.<br>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&<br><br>Best Regards,<br><br>----- Orijinal Mesaj -----<br>Kimden: <a href="mailto:"Hüsnü Kara" <husnukara@konya.edu.tr>" target="_blank">"Hüsnü Kara" <husnukara@konya.edu.tr></a><br>Kime: <a href="mailto:"Quantum Espresso" <users@lists.quantum-espresso.org>" target="_blank">"Quantum Espresso" <users@lists.quantum-espresso.org></a><br>Gönderilenler: 27 Ağustos Pazartesi 2018 15:43:20<br>Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution<br><br>Dear Rebeza and Hüseyin,<br><br>My first e-mail was mistake that there were no lines like following. <br><br> noncolin = .true<br> lspinorb = .true<br><br>The code advices me to add these two lines.<br><br>Best Regards,<br><br>----- Orijinal Mesaj -----<br>Kimden: <a href="mailto:"Arles V. Gil Rebaza" <arvifis@gmail.com>" target="_blank">"Arles V. Gil Rebaza" <arvifis@gmail.com></a><br>Kime: <a href="mailto:"Quantum Espresso" <users@lists.quantum-espresso.org>" target="_blank">"Quantum Espresso" <users@lists.quantum-espresso.org></a><br>Gönderilenler: 27 Ağustos Pazartesi 2018 15:34:02<br>Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution<br><br>Dear if you are performing non-colinear calculation (noncolin = .true.), you must use SO coupling and the tag nspin=4. <br><br>Best <br><br>Arles V. Gil Rebaza <br>Instituto de Física La Plata <br>Argentina <br><br>2018-08-27 9:22 GMT-03:00 Hüsnü Kara < [ <a href="mailto:husnukara@konya.edu.tr" target="_blank">husnukara@konya.edu.tr</a> | <a href="mailto:husnukara@konya.edu.tr" target="_blank">husnukara@konya.edu.tr</a> ] > : <br><br><br>Dear All, <br><br>I want to make the scf calculation which is spin-polarized without spin-orbit contribution. <br><br>When I try it like following: <br><br>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& <br>&control <br>calculation = 'scf' <br>pseudo_dir = '/truba/home/.../qe-6.0/pseudo/' <br>/ <br>&system <br>ibrav = 0 <br>nat = 128 <br>ntyp = 4 <br>starting_magnetization(1) = 1 <br>starting_magnetization(2) = 1 <br>starting_magnetization(3) = 1 <br>starting_magnetization(4) = 1 <br>nspin = 2 <br>occupations = 'smearing' <br>smearing = 'gaussian' <br>degauss = 0.01 <br>ecutwfc = 300.0 <br>noncolin = .true <br>lspinorb = .true <br>/ <br>&electrons <br>diagonalization = 'david' <br>conv_thr = 1.0d-4 <br>/ <br>K_POINTS automatic <br>1 1 1 1 1 1 <br>CELL_PARAMETERS bohr <br>...... ...... <br>ATOMIC_SPECIES <br>...... ...... <br>ATOMIC_POSITIONS crystal <br>...... ...... <br><br>&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& <br><br>The code gives error and enforces me to make the scf calculation with spin-orbit coupling. <br><br>Please could you help me? <br><br>Best Regards, <br><br><br><br><br><br>_______________________________________________ <br>users mailing list <br>[ <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> | <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a> ] <br>[ <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%75%73%65%72%73" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a> | <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%75%73%65%72%73" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a> ] <br><br><br><br><font color="#999999">--<br>Arles V. <br><br>_______________________________________________<br>users mailing list<br><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%75%73%65%72%73" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>_______________________________________________<br>users mailing list<br><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%75%73%65%72%73" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>_______________________________________________<br>users mailing list<br><a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" data-saferedirecturl="redir.hsp?url=%68%74%74%70%73%3A%2F%2F%6C%69%73%74%73%2E%71%75%61%6E%74%75%6D%2D%65%73%70%72%65%73%73%6F%2E%6F%72%67%2F%6D%61%69%6C%6D%61%6E%2F%6C%69%73%74%69%6E%66%6F%2F%75%73%65%72%73" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></font></div></blockquote></div></body></html>