<div class="gmail_quote"><div>Dear all:</div><div>I met a problem with <b>"effective charge" of antiferromagnetic state</b> in espresso-4.2.1.</div><div>I have antiferromagnetic CaMnO3 with FCC(10 atoms in primitive unit cell), and these two Mn atoms are <b>the same except antiparallel spin.</b></div>
<div>The calculated effective charge of Mn1 is <b>14.1</b>, but Mn2 is only <b>2.1</b>. But Mn1=M2=(14.1+2.1)/2 is what I expected.</div><div><b>Should I set nosym, nosym_evc, noinv = .TRUE. for antiferromagnetic state in effective charge and phonon calculation?</b></div>
<div><b>Thanks in advance:)</b></div><div><br></div><div><br></div><div>The below is <a href="http://scf.in" target="_blank">scf.in</a> , <a href="http://ph.in" target="_blank">ph.in</a> file and information of "effective charge" in ph.out</div>
<div>I also attach the <a href="http://scf.in">scf.in</a>, <a href="http://ph.in">ph.in</a> and ph.out as accessaries.</div>
<div>
<br></div><div><a href="http://scf.in" target="_blank">scf.in</a></div><div>&CONTROL</div><div>calculation = 'scf'</div><div>title = 'G-10-scf'</div><div>verbosity = 'high'</div>
<div>restart_mode = 'from_scratch'</div>
<div>wf_collect = .FALSE.</div><div>tstress = .TRUE.</div><div>tprnfor = .TRUE.</div><div>prefix = 'G-10-scf'</div><div>etot_conv_thr = 1.0e-4</div><div>forc_conv_thr = 1.0e-3</div><div>disk_io = 'low'</div>
<div>pseudo_dir = '/home/hwang/espresso-4.2.1/pseudo'</div><div>/</div><div>&SYSTEM</div><div>ibrav = 2</div><div>celldm = 14.20419765 !bohr</div><div>nat = 10</div><div>ntyp = 4</div>
<div>nbnd = 50</div><div>ecutwfc = 50</div><div>ecutrho = 400</div><div>nosym = .FALSE.</div><div>occupations = 'smearing'</div><div>smearing = 'gauss'</div><div>degauss = 0.0002</div>
<div>nspin = 2</div><div>starting_magnetization(1) = 1</div><div>starting_magnetization(2) = -1</div><div>starting_magnetization(3) = 0</div><div>starting_magnetization(4) = 0</div><div>/</div><div>&ELECTRONS</div>
<div>electron_maxstep = 100</div><div>conv_thr = 1.0e-7</div><div>!conv_thr = 1.0e-2</div><div>mixing_mode = 'plain'</div><div>mixing_beta = 0.7</div><div>mixing_ndim = 8</div>
<div>diagonalization = 'david'</div><div>diago_david_ndim = 4</div><div>/</div><div>ATOMIC_SPECIES</div><div> Mn1 55 Mn.pbe-sp-van.UPF</div><div> Mn2 55 Mn.pbe-sp-van.UPF</div><div> Ca 40 Ca.pbe-nsp-van.UPF</div>
<div> O 16 O.pbe-rrkjus.UPF</div><div>ATOMIC_POSITIONS {crystal}</div><div> Mn1 0.00 0.00 0.00</div><div> Mn2 0.50 0.50 0.50</div><div> Ca 0.25 0.25 0.25</div><div> Ca 0.75 0.75 0.75</div><div>
O 0.75 0.25 0.75</div><div> O 0.25 0.75 0.25</div><div> O 0.75 0.75 0.25</div><div> O 0.25 0.25 0.75</div><div> O 0.25 0.75 0.75</div><div> O 0.75 0.25 0.25</div><div>K_POINTS {automatic}</div>
<div> 6, 6, 6, 0, 0, 0</div><div> </div><div><br></div><div><a href="http://ph.in" target="_blank">ph.in</a></div><div>&INPUTPH</div><div>amass(1) = 55</div><div>amass(2) = 55</div>
<div>amass(3) = 40</div>
<div>amass(4) = 16</div><div>outdir = "./"</div><div>prefix = 'G-10-scf' !must be the same with scf</div><div>ldisp = .FALSE.</div><div>niter_ph = 100</div><div>tr2_ph = 1.0e-12</div>
<div>alpha_mix(1)= 0.7</div><div>nmix_ph = 4</div><div>iverbosity = 1</div><div>fildyn = 'matdyn'</div><div>zue = .TRUE.</div><div>/</div><div>0.0 0.0 0.0</div><div><br></div><div><br></div><div>
Information of effective charges in ph.out.</div><div>Effective charges (d P / du) in cartesian axis</div><div> atom 1 Mn1</div><div> Px ( 14.12223 0.00000 0.00000 )</div><div> Py ( 0.00000 14.12223 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 14.12223 )</div><div> atom 2 Mn2</div><div> Px ( 2.11544 0.00000 0.00000 )</div><div> Py ( 0.00000 2.11544 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 2.11544 )</div><div> atom 3 Ca</div><div> Px ( 2.34545 0.00000 0.00000 )</div><div> Py ( 0.00000 2.34545 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 2.34545 )</div><div> atom 4 Ca</div><div> Px ( 2.34545 0.00000 0.00000 )</div><div> Py ( 0.00000 2.34545 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 2.34545 )</div><div> atom 5 O</div><div> Px ( -6.52463 0.00000 0.00000 )</div><div> Py ( 0.00000 -1.87325 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 -1.87325 )</div><div> atom 6 O</div><div> Px ( -6.52463 0.00000 0.00000 )</div><div> Py ( 0.00000 -1.87325 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 -1.87325 )</div><div> atom 7 O</div><div> Px ( -1.87325 0.00000 0.00000 )</div><div> Py ( 0.00000 -1.87325 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 -6.52463 )</div><div> atom 8 O</div><div> Px ( -1.87325 0.00000 0.00000 )</div><div> Py ( 0.00000 -1.87325 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 -6.52463 )</div><div> atom 9 O</div><div> Px ( -1.87325 0.00000 0.00000 )</div><div> Py ( 0.00000 -6.52463 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 -1.87325 )</div><div> atom 10 O</div><div> Px ( -1.87325 0.00000 0.00000 )</div><div> Py ( 0.00000 -6.52463 0.00000 )</div>
<div> Pz ( 0.00000 0.00000 -1.87325 )</div><font color="#888888"><br></font></div>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China<br>