<div dir="ltr"><div><font size="4" face="georgia, serif">Dear Experts,</font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">I want to simulate MoS2 and similar 2D systems with ferromagnetic calculation with and without SOC in spin-polarised situation and a collinear ferromagnetic case.</font></div><div><font size="4" face="georgia, serif">Below is my research that I have done before posting this query here:</font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">example07 tells me to include </font></div><div><font size="4" face="georgia, serif">  lspinorb=.true.,<br>  noncolin=.true., to perform SOC with fully relativistic PPs.<br></font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">from example11, I came to know that, if I insert </font></div><div><font size="4" face="georgia, serif">  starting_magnetization(1)=0.5, in SYSTEM control then it will be ferromagnetic.<br></font></div><div><font size="4" face="georgia, serif">Additionally, we need to define "nspin=2" to do a spin-polarised calculation.</font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">Therefore, for a ferromagnetic+SOC (spin-polarised) calculation, the &SYSTEM control will be</font></div><div><font size="4" face="georgia, serif"> &SYSTEM<br></font></div><div><div><font size="4" face="georgia, serif">lspinorb=.true.,<br>noncolin=.true., </font></div><div><font size="4" face="georgia, serif">starting_magnetization(1)=0.5,</font></div><div><font size="4" face="georgia, serif">nspin=2</font></div></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">But then it becomes non-collinear (example11: QE-6.4.1), NO?? </font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">From here I have few basic question that needs answer:</font></div><div><font size="4" face="georgia, serif">1. Is, my below QE.in file is correct for ferromagnetic+SOC+Spin-polarised case?</font></div><div><font size="4" face="georgia, serif">2. Can we do vc-relax with ferromagnetic+SOC+Spin-polarised?</font></div><div><font size="4" face="georgia, serif">3. What else I need to do if I want to perform a collinear calculation?</font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">I want to test spin-polarised ferromagnetic, spin-polarised ferromagnetic+SOC and collinear ferromagnetic with PBE and PBE+HSE on 2D systems one which is under mentioned:</font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">I have prepared below structure for ferromagneitc+SOC+spin-polarised calculation. </font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">&CONTROL<br>         calculation = 'scf'<br>        restart_mode = 'from_scratch'<br>           outdir = './tmp'<br>         pseudo_dir = '.'<br>           prefix = 'pwscf'<br>           disk_io = 'none'<br>          verbosity = 'default'<br>        etot_conv_thr = 0.0001<br>        forc_conv_thr = 0.001<br>            nstep = 400<br>           tstress = .true.<br>           tprnfor = .true.<br> /<br> &SYSTEM<br>            ibrav = 0<br>             nat = 4<br>            ntyp = 2<br>           ecutwfc = 60<br>           ecutrho = 480<br>          vdw_corr = 'Grimme-D3 ! layered system<br> <br>         occupations = 'smearing',  ! Spin-polarised <br>          smearing = 'mv',<br>           degauss = 0.01,<br><br>            nspin = 2,        ! Spin-polarised<br>  starting_magnetization(1) = 0.6  ! Ferromagneitc</font></div><div><font size="4" face="georgia, serif">  starting_magnetization(2) = 0.6  ! Ferromagneitc<br><br>          lspinorb = .true.,    ! SOC<br>          noncolin = .true.,    !SOC<br><br><br> /<br> &ELECTRONS<br>      electron_maxstep = 200<br>          conv_thr = 1.0D-7<br>       diago_thr_init = 1e-4<br> /<br>&IONS<br>        ion_dynamics = 'bfgs'<br> /<br><br>ATOMIC_SPECIES<br>  Mo  95.9400000000  Mo.rel_pz.upf<br>  S  32.0650000000  S.upf<br><br>ATOMIC_POSITIONS crystal<br>Mo    0.99980000000000    0.99967000000000    0.00140000000000<br>Mo    0.41010000000000    0.50033000000000    0.99860000000000<br> S    0.76020000000000    0.47161000000000    0.12240000000000<br> S    0.27390000000000    0.96106000000000    0.16787000000000<br> S    0.64960000000000    0.02839000000000    0.87760000000000<br> S    0.13600000000000    0.53894000000000    0.83213000000000<br><br>K_POINTS automatic<br>3  4  1  0 0 0<br><br>CELL_PARAMETERS {bohr}<br>  10.77143895744817    0.00000000000000    0.00000000000000<br>   0.00000000000000    6.06413116043003    0.00000000000000<br>   1.28290955440224    1.40801058817318   18.81430995418407<br></font></div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">I have gone thorough mailing list and example06,07,11,12 before writing this email.</font></div><div><div><div><div><font size="4" face="georgia, serif"><br></font></div><div><font size="4" face="georgia, serif">[1]. <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg17101.html" target="_blank">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg17101.html</a></font></div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4">Thank you very much for any help.</font></div><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4"><br></font></div><div><font face="georgia, serif" size="4">Best wishes</font></div><div><font size="4" face="georgia, serif"><br></font></div><div><div><font face="georgia, serif" color="#000000" size="4">Ms. Rekha</font></div><div><span style="color:rgb(0,0,0)"><font size="4" face="georgia, serif">Teaching Assistant,</font></span></div><div><font color="#000000" face="georgia, serif" size="4">Department of Physics</font></div><div><span style="color:rgb(0,0,0)"><font size="4" face="georgia, serif">RK college, Jaipur, </font></span><span style="color:rgb(0,0,0)"><font size="4" style="" face="georgia, serif">India</font><br></span></div></div></div></div></div></div></div></div></div>