<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div id="yui_3_16_0_1_1480361866403_6677">Hi</div><div id="yui_3_16_0_1_1480361866403_6845">plz look at the end of my scf.out:</div><div id="yui_3_16_0_1_1480361866403_6846" dir="ltr">why magnetic field is per Rydberg?and how can i convert that to Tesla?</div><div id="yui_3_16_0_1_1480361866403_6847">.....</div><div id="yui_3_16_0_1_1480361866403_6848">total energy = -253.04759495 Ry<br id="yui_3_16_0_1_1480361866403_6849"> Harris-Foulkes estimate = -253.04758781 Ry<br id="yui_3_16_0_1_1480361866403_6850"> estimated scf accuracy < 0.00000452 Ry</div><div id="yui_3_16_0_1_1480361866403_6851">The total energy is the sum of the following terms:</div><div id="yui_3_16_0_1_1480361866403_6852">one-electron contribution = -127.46773250 Ry<br id="yui_3_16_0_1_1480361866403_6853"> hartree contribution = 72.38794581 Ry<br id="yui_3_16_0_1_1480361866403_6854"> xc contribution = -27.02379306 Ry<br id="yui_3_16_0_1_1480361866403_6855"> ewald contribution = -170.94380974 Ry<br id="yui_3_16_0_1_1480361866403_6856"> smearing contrib. (-TS) = -0.00020546 Ry</div><div id="yui_3_16_0_1_1480361866403_6857">total magnetization = 5.00 Bohr mag/cell<br id="yui_3_16_0_1_1480361866403_6858"> absolute magnetization = 5.00 Bohr mag/cell<br id="yui_3_16_0_1_1480361866403_6859"> Magnetic field = 0.3285968 Ry????????????????????????????????????????</div><div id="yui_3_16_0_1_1480361866403_6860">convergence has been achieved in 6 iterations</div><div id="yui_3_16_0_1_1480361866403_6861">.....<br></div><div id="yui_3_16_0_1_1480361866403_6862"><br></div><div id="yui_3_16_0_1_1480361866403_6862">and my scf.in:</div><div id="yui_3_16_0_1_1480361866403_6862"><br></div><div id="yui_3_16_0_1_1480361866403_6863">&CONTROL<br id="yui_3_16_0_1_1480361866403_6864"> calculation = "scf",<br id="yui_3_16_0_1_1480361866403_6865"> prefix = "Fe",<br id="yui_3_16_0_1_1480361866403_6866"> pseudo_dir = "./",<br id="yui_3_16_0_1_1480361866403_6867"> outdir = "./TMP",<br id="yui_3_16_0_1_1480361866403_6868">/<br id="yui_3_16_0_1_1480361866403_6869">&SYSTEM<br id="yui_3_16_0_1_1480361866403_6870"> ibrav = 3,<br id="yui_3_16_0_1_1480361866403_6871"> celldm(1) = 5.45,<br id="yui_3_16_0_1_1480361866403_6872">constrained_magnetization = "total",<br id="yui_3_16_0_1_1480361866403_6873">nspin=2,<br id="yui_3_16_0_1_1480361866403_6874">fixed_magnetization (3) = 5,<br id="yui_3_16_0_1_1480361866403_6875"> nat = 1,<br id="yui_3_16_0_1_1480361866403_6876"> ntyp = 1,<br id="yui_3_16_0_1_1480361866403_6877"> ecutwfc = 28,<br id="yui_3_16_0_1_1480361866403_6878"> ecutrho = 300,<br id="yui_3_16_0_1_1480361866403_6879"> starting_magnetization(1)=0.5<br id="yui_3_16_0_1_1480361866403_6880"> occupations='smearing'<br id="yui_3_16_0_1_1480361866403_6881"> smearing='mp'<br id="yui_3_16_0_1_1480361866403_6882"> degauss=0.015<br id="yui_3_16_0_1_1480361866403_6883">lambda=1<br id="yui_3_16_0_1_1480361866403_6884">/<br id="yui_3_16_0_1_1480361866403_6885">&ELECTRONS<br id="yui_3_16_0_1_1480361866403_6886"> conv_thr = 1.D-5,<br id="yui_3_16_0_1_1480361866403_6887"> mixing_beta = 0.3D0,<br id="yui_3_16_0_1_1480361866403_6888">/<br id="yui_3_16_0_1_1480361866403_6889">&IONS<br id="yui_3_16_0_1_1480361866403_6890">/<br id="yui_3_16_0_1_1480361866403_6891">ATOMIC_SPECIES<br id="yui_3_16_0_1_1480361866403_6892">Fe 55.845 Fe.pbe-sp-van_ak.UPF<br id="yui_3_16_0_1_1480361866403_6893">ATOMIC_POSITIONS (angstrom)<br id="yui_3_16_0_1_1480361866403_6894">Fe 0.000000000 0.000000000 0.0<br id="yui_3_16_0_1_1480361866403_6895">K_POINTS automatic<br id="yui_3_16_0_1_1480361866403_6896"> 7 7 7 1 1 1</div></div></body></html>