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<DIV><FONT face=Verdana size=2>Dear All,</FONT></DIV>
<DIV> </DIV>
<DIV>When I am trying to do FSM calculations to fcc-Fe, I met such strange
things:</DIV>
<DIV>The equilibrium volume of magnetic fcc-Fe is about 72 (au)^3, and
nonmagnetic one about 70 (au)^3(PRB,60, 3839).</DIV>
<DIV>When I fixed the magnetic moment, the total energy decreases with
the increase of the volume over all the volume range I used: from 50 (au)^3
to 120(au)^3. One of the input is as follows: (in other calculations I just vary
the celldm(1) )</DIV>
<DIV> &CONTROL</DIV>
<DIV>
<DIV> title = fcc-fe ,</DIV>
<DIV> calculation = 'scf' ,</DIV>
<DIV> restart_mode = 'from_scratch' ,</DIV>
<DIV> outdir = './' ,</DIV>
<DIV> pseudo_dir = './' ,</DIV>
<DIV> wf_collect = .true.,</DIV>
<DIV> tstress = .true.,</DIV>
<DIV> prefix = pwscf,</DIV>
<DIV> tstress = .false. ,</DIV>
<DIV> /</DIV>
<DIV> &SYSTEM</DIV>
<DIV> ibrav = 2,</DIV>
<DIV> celldm(1) = 6.60,</DIV>
<DIV> nat = 1,</DIV>
<DIV> ntyp = 1,</DIV>
<DIV> ecutwfc = 30 ,</DIV>
<DIV> degauss = 0.01,</DIV>
<DIV> ecutrho = 350,</DIV>
<DIV> smearing = 'mp',</DIV>
<DIV> occupations = 'smearing',</DIV>
<DIV> nspin = 2,</DIV>
<DIV> constrained_magnetization = 'total',</DIV>
<DIV> fixed_magnetization(3) = 0.0</DIV>
<DIV> /</DIV>
<DIV> &ELECTRONS</DIV>
<DIV> /</DIV>
<DIV> &IONS</DIV>
<DIV> /</DIV>
<DIV> &CELL</DIV>
<DIV> /</DIV>
<DIV>ATOMIC_SPECIES</DIV>
<DIV> Fe 55.84700 Fe.pw91-sp-van_ak.UPF</DIV>
<DIV>ATOMIC_POSITIONS alat</DIV>
<DIV> Fe 0.000000000 0.000000000 0.000000000</DIV>
<DIV>K_POINTS automatic</DIV>
<DIV> 20 20 20 1 1 1</DIV> </DIV>
<DIV>I do not know the reason. And the total energy is twice as the nonmagnetic
calculation (nspin=1) . In my mind they should be the same if I set total
moment to 0.0</DIV>
<DIV> </DIV>
<DIV>Regards and happy weekend!</DIV>
<DIV> </DIV>
<DIV><FONT face=Verdana size=2>
<DIV>
<DIV><FONT face=Verdana size=2></FONT>Dr. Wenxu Zhang</DIV>
<DIV> </DIV>
<DIV>State Key Laboratory of Electronic Thin Films and Integrated Devices,</DIV>
<DIV>University of Electronic Science and Technology of China,</DIV>
<DIV>Chengdu 610054</DIV>
<DIV>China</DIV>
<DIV>Tel: +86-28-83201475</DIV>
<DIV>
<DIV>Fax: +86-28-83204938</DIV></DIV></DIV></FONT></DIV></BODY></HTML>