<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 30/giu/2010, alle ore 09.43, Lim Chiang Huay, Freda ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address"><!--[if !mso]>
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<div class="Section1"><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Hi all,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">I’m doing Berry Phase calculations for the first time for BiFeO3. I met with some problems in setting nbnd values for the scf and nscf calculations. And I can’t
find an answer in previous forum post.<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">I used the pseudopotentials available in the website
<a href="http://www.pwscf.org/pseudo.php">http://www.pwscf.org/pseudo.php</a><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">They are:
<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Bi.pbe-d-mt.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Fe.pbe-nd-rrkjus.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">O.pbe-mt.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">and from the pseudopotentials, there should be 41 electrons in a cell. From the manual nbnd = nelect/2.
</span></font></p></div></div></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></blockquote><div><br></div><div>In your cell you have 2 formula units, hence 82 electrons. Let's suppose that it is an insulator.</div><div><br></div><div>If you do spin-unpolarized calculations (nspin=1) you need at least 41 bands, hence nbnd in case (1) is too little.</div><br><blockquote type="cite"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address"><div lang="EN-US" link="blue" vlink="purple"><div class="Section1"><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">I’ve tried different combinations of nbnd values for scf and nscf jobs and non was able to give me the polarization value.
<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">The following are the some selected cases and their error msg:<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Case(1)<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">*.scf, nbnd=21; *.nscf, nbnd=21<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Both jobs crash<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Error for scf: too few bands</span></font></p></div></div></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></blockquote><div><br></div><br><blockquote type="cite"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address"><div lang="EN-US" link="blue" vlink="purple"><div class="Section1"><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Error for nscf: starting and expected charges differ</span></font></p></div></div></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></blockquote><div><br></div><div>You cannot perform the nscf calculation if the scf one has not run successfully.</div><br><blockquote type="cite"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address"><div lang="EN-US" link="blue" vlink="purple"><div class="Section1"><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Case(2)<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">*.scf, nbnd=43; *.nscf, nbnd=42<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Scf converged. Nscf crashed.<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Error for nscf: Polarization only for insulators and no empty bands</span></font></p></div></div></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></blockquote><div><br></div><div>The code prevents one from doing Berry's phase calculations for ferromagnetic insulators (though I don't know if these systems actually exist...). There is a check that stops the calculation if nbnd /= nelec/2, which is always the case for these systems (see below). I don't know if there is something from the theoretical point of view that prevents one from doing such calculation. </div><div><br></div><div>In any case, the number of bands in the nscf run is too small to include all occupied spin-up states.</div><br><blockquote type="cite"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address"><div lang="EN-US" link="blue" vlink="purple"><div class="Section1"><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Case(3)<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">*.scf, nbnd=42; *.nscf, nbnd=42<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Scf converged. Nscf crashed.<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Error for scf: too few spin up bands</span></font></p></div></div></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></blockquote><div><br></div><div>Since you calculation is spin-polarized there will be an unbalance between the number of occupied spin-up and spin-down bands, hence you need the code to compute more than 42 bands. This stems from the fact that in the pwscf code the number of total spin-up bands (i.e. occuppied+empty=nbnd) is equal to the total number of spin-down bands.</div><br><blockquote type="cite"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address"><div lang="EN-US" link="blue" vlink="purple"><div class="Section1"><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">Error for nscf: starting and expected charges differ</span></font></p></div></div></o:smarttagtype></o:smarttagtype></o:smarttagtype></o:smarttagtype></blockquote><div><br></div>As above.</div><div><br></div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br><blockquote type="cite"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><o:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address"><div lang="EN-US" link="blue" vlink="purple"><div class="Section1"><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">My input files are as follows:<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">SCF JOB:<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">&control<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> calculation = 'scf',<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> restart_mode = 'from_scratch'<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> pseudo_dir = '/Home6/cc/ihpclimc/BP_CAL/PPOT'<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> outdir = '/Scratch/ihpclimc/BERRY_PHASE_CALCULATIONS/Try_BP/OUTDIR',<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> /<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> &system<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> ibrav=5<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> celldm(1)=10.6523,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> celldm(4)=0.50988,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> nat=10<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> ntyp=3<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> nbnd=42<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> ecutwfc=50.0<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> occupations = 'fixed'<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> degauss=0.00<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> nspin=2<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> multiplicity=5<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> lda_plus_u=.true.<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Hubbard_U(2)=6<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> /<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> &electrons<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> conv_thr = 1e-12,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> mixing_beta=0.3,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> diagonalization='cg',<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">/<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">ATOMIC_SPECIES<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Bi 209.0 Bi.pbe-d-mt.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Fe 55.85 Fe.pbe-nd-rrkjus.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 16.00 O.pbe-mt.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">ATOMIC_POSITIONS crystal<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Bi 0.000 0.000 0.000 0 0 0<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Bi 0.500 0.500 0.500 0 0 0<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Fe 0.219 0.219 0.219<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Fe 0.719 0.719 0.719<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 0.445 0.032 0.897<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 0.897 0.445 0.032<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 0.032 0.897 0.445<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 1.397 0.532 0.945<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 0.532 0.945 1.397<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 0.945 1.397 0.532<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">K_POINTS {automatic}<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> 1 1 1 1 1 1<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">NSCF JOB:<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">&control<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> calculation = 'nscf',<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> pseudo_dir = '/Home6/cc/ihpclimc/BP_CAL/PPOT'<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> outdir = '/Scratch/ihpclimc/BERRY_PHASE_CALCULATIONS/Try_BP/OUTDIR',<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> lberry = .true.<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> gdir = 3<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> nppstr = 7<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> /<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> &system<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> ibrav=5<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> celldm(1)=10.6523,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> celldm(4)=0.50988,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> nat=10<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> ntyp=3<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> nbnd=42<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> ecutwfc=50.0<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> occupations = 'fixed'<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> degauss=0.00<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> nspin=2<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> multiplicity=5<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> lda_plus_u=.true.<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Hubbard_U(2)=6<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> /<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> &electrons<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> conv_thr = 1e-12,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> mixing_beta=0.3,<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> diagonalization='cg',<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">/<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">ATOMIC_SPECIES<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Bi 209.0 Bi.pbe-d-mt.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> Fe 55.85 Fe.pbe-nd-rrkjus.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 16.00 O.pbe-mt.UPF<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">ATOMIC_POSITIONS crystal<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">
</span></font><font size="2" face="Arial"><span lang="DE" style="font-size:10.0pt;font-family:Arial">Bi 0.000 0.000 0.000 0 0 0<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span lang="DE" style="font-size:10.0pt;
font-family:Arial"> Bi 0.500 0.500 0.500 0 0 0<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span lang="DE" style="font-size:10.0pt;
font-family:Arial"> Fe 0.219 0.219 0.219<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span lang="DE" style="font-size:10.0pt;
font-family:Arial"> Fe 0.719 0.719 0.719<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span lang="DE" style="font-size:10.0pt;
font-family:Arial"> O 0.445 0.032 0.897<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span lang="DE" style="font-size:10.0pt;
font-family:Arial"> O 0.897 0.445 0.032<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span lang="DE" style="font-size:10.0pt;
font-family:Arial">
</span></font><font size="2" face="Arial"><span style="font-size:10.0pt;font-family:Arial">O 0.032 0.897 0.445<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 1.397 0.532 0.945<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 0.532 0.945 1.397<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> O 0.945 1.397 0.532<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial">K_POINTS {automatic}<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"> 4 4 4 1 1 1<o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><o:p> </o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Can anyone help?<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p> </u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Thanks,<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Rgds<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p> </u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Freda Lim<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Institute of High Performance Computing<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><st1:street w:st="on"><st1:address u2_x003a_st="on" w:st="on"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
color:black"><st1:street u2:st="on">1 Fusionopolis Way, #16-16</st1:street></span></font></st1:address></st1:street><span class="apple-converted-space"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:black"> </span></font></span><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
color:black">Connexis<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><st1:place w:st="on"><st1:country-region u2_x003a_st="on" w:st="on"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;
font-family:Arial;color:black">Singapore</span></font></st1:country-region></st1:place><span class="apple-converted-space"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:black"> </span></font></span><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
color:black">138632<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Email:<span class="apple-converted-space"> </span><a href="mailto:limch@ihpc.a-star.edu.sg" title="blocked::mailto:limch@ihpc.a-star.edu.sg">limch@ihpc.a-star.edu.sg</a><u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p> </u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p><p class="MsoNormal"><font size="2" face="Arial"><span style="font-size:10.0pt;
font-family:Arial"></span><o:p> </o:p></font></p>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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