<div dir="ltr"><div>Dear Matteo,</div><div><br></div><div>Thank you very much for your interest and sorry for missing the affiliation in my previous email.<br></div><div><br></div><div>I have reduced the mixing_beta from 0.7 to 0.2 but the discrepancy still large between the total magnetization and absolute magnetization with estimated scf values.</div><div><br></div><div>Greeting.<br></div><div><br></div><div>Muhydeen</div><div>PhD Student</div><div>Centro de investigacion en Materiales Avanzados,S.C</div><div>Mexico.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El jue., 31 ene. 2019 a las 7:52, Cococcioni Matteo (<<a href="mailto:matteo.cococcioni@epfl.ch" target="_blank">matteo.cococcioni@epfl.ch</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p>Dear Muhydeen (please show your affiliation)</p>
<p><br>
</p>
<p>I know nothing about the system and phases you are studying. But mixing_beta = 0.7 (from the piece of output) is pretty big. have you tried reducing it?</p>
<p><br>
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<p>Matteo<br>
</p>
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<div id="gmail-m_8625104581464321273gmail-m_8564520520463206169divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Muhydeen Olakunle Adelani <<a href="mailto:mo.adelani@gmail.com" target="_blank">mo.adelani@gmail.com</a>><br>
<b>Sent:</b> 31 January 2019 10:25<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] Magneto-crystalline Anisotropy</font>
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<div>Dear QE users,</div>
<div><br>
</div>
<div>Am running a calculation on Magnetocrystalline Anisotropy with Fe3Ga for three structures DO3, LI2 and B2. My input file works well with LI2 structure but when I started with DO3 structure I observed a big difference between total magnetization, absolute
magnetization and estimated scf values after days of iteration.<br>
</div>
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<div>Please help me with this.</div>
<div><br>
</div>
<div>Thanks.<br>
</div>
<div><br>
</div>
<div>Below are my input file and part of output file</div>
<div>&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
pseudo_dir = './pseudo/',<br>
outdir='./tmp/'<br>
prefix='D03_scf'<br>
tprnfor = .true.,<br>
disk_io='low',<br>
wf_collect = .true.,<br>
/<br>
&system<br>
ibrav=6,<br>
celldm(1)= 7.741830<br>
celldm(3)=1.414213<br>
nat=8,<br>
ntyp=2,<br>
noncolin=.true.<br>
lspinorb=.true.<br>
starting_magnetization(1)=0.7<br>
angle1(1)=0.0<br>
angle2(1)=0<br>
ecutwfc=110<br>
ecutrho =1100<br>
occupations='smearing',<br>
smearing='methfessel-paxton',<br>
degauss=0.05<br>
<br>
/<br>
&electrons<br>
conv_thr = 1.0d-10,<br>
mixing_beta = 0.2,<br>
electron_maxstep=500,<br>
<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF<br>
Ga 69.723 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS crystal<br>
Fe 0.0 0.0 0.0<br>
Ga 0.5 0.5 0.0</div>
<div>Fe 0.0 0.5 0.25<br>
Fe 0.5 0.0 0.25<br>
Ga 0.0 0.0 0.5<br>
Fe 0.5 0.5 0.5<br>
Fe 0.0 0.5 0.75<br>
Fe 0.5 0.0 0.75<br>
<br>
K_POINTS automatic<br>
51 51 4 0 0 0</div>
<div><br>
</div>
<div><b>PART OF OUTPUT FILE</b></div>
<div>iteration # 50 ecut= 110.00 Ry beta= 0.70<br>
Davidson diagonalization with overlap<br>
ethr = 5.96E-03, avg # of iterations = 3.0<br>
<br>
negative rho (up, down): 0.000E+00 6.678E-01<br>
<br>
total cpu time spent up to now is 105927.8 secs<br>
<br>
total energy = -1470.29057086 Ry<br>
Harris-Foulkes estimate = -2426.92762749 Ry<br>
estimated scf accuracy < 7069666.88282150 Ry<br>
<br>
total magnetization = -0.00 0.00 -1.90 Bohr mag/cell<br>
absolute magnetization = 8002.67 Bohr mag/cell<br>
<br>
iteration # 51 ecut= 110.00 Ry beta= 0.70<br>
Davidson diagonalization with overlap<br>
ethr = 5.96E-03, avg # of iterations = 4.0<br>
<br>
negative rho (up, down): 5.126E-01 4.346E-01<br>
<br>
total cpu time spent up to now is 108144.6 secs<br>
<br>
total energy = -1522.97198512 Ry<br>
Harris-Foulkes estimate = -2008.23792057 Ry<br>
estimated scf accuracy < 6389464.45281268 Ry<br>
<br>
total magnetization = 0.00 0.00 -1.46 Bohr mag/cell<br>
absolute magnetization = 7631.66 Bohr mag/cell<br>
<br>
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