<div dir="ltr"><div><div><div>May be, you must to use "starting_magnetization" key for each "ntyp"<br><br>starting_magnetization(1)=1.0 !! to Cu atoms<br>starting_magnetization(2)=1.0 !! to Co atoms<br>
<br></div>Best.<br><br></div>PhD Arles V. Gil Rebaza<br></div>IFLP - Argentine<br><div class="gmail_extra"><br><br><div class="gmail_quote">2013/4/7 昱璋陳 <span dir="ltr"><<a href="mailto:creaman1986@gmail.com" target="_blank">creaman1986@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span style="font-family:arial,sans-serif;font-size:14px">Hi all</span><div style="font-family:arial,sans-serif;font-size:14px">
<br></div><div style="font-family:arial,sans-serif;font-size:14px">I am trying to do a nanojunction calculation with 82 Cu atoms as </div>
<div style="font-family:arial,sans-serif;font-size:14px">electrodes and 1 Co atom in the middle of the junction.<br></div><div style="font-family:arial,sans-serif;font-size:14px"><br></div><div style="font-family:arial,sans-serif;font-size:14px">
Because there is a cobalt atom in my system, I expect that I will have a</div><div style="font-family:arial,sans-serif;font-size:14px"> spin polarized result.But in contrast my system converged into zero total magnetization.</div>
<div style="font-family:arial,sans-serif;font-size:14px"><br></div><div style="font-family:arial,sans-serif;font-size:14px">Here is my input,and part of my output.</div><div style="font-family:arial,sans-serif;font-size:14px">
<br></div><div style="font-family:arial,sans-serif;font-size:14px">I wonder if anything wrong with my input?</div><div style="font-family:arial,sans-serif;font-size:14px"><br></div><div style="font-family:arial,sans-serif;font-size:14px">
thanks!</div><div style="font-family:arial,sans-serif;font-size:14px"><br></div><div style="font-family:arial,sans-serif;font-size:14px">--------------------------------------------------------------------------------------------------------------------------</div>
<div style="font-family:arial,sans-serif;font-size:14px"><div> /</div><div> &system</div><div> ibrav= 0, celldm(1)= 19.29789, nat= 83, ntyp= 2,</div><div> ecutwfc =30,ecutrho=300, occupations= smearing, smearing='cold', degauss= 0.007,</div>
<div> starting_magnetization = 1.0, nspin = 2</div><div> /</div><div> &electrons</div><div> startingwfc= 'file'</div><div> startingpot= 'file'</div><div> electron_maxstep = 1000</div><div> conv_thr = 1.0d-7</div>
<div> mixing_beta = 0.2</div><div> /</div><div>ATOMIC_SPECIES</div><div> Cu 63.546 Cu.pbe-n-van_gipaw.UPF</div><div> Co 58.933 Co.pbe-sp-mt_gipaw.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div>Cu 0.499473878 0.50554763 0.192178394</div>
<div>Cu 0.752366094 0.512987566 0.185087084</div><div>Cu 0.998427849 0.508716899 0.18519496</div><div>Cu 0.247814593 0.507977268 0.184759921</div><div>Cu 0.497252911 0.757349328 0.185225584</div>
<div>Cu 0.747262849 0.759415304 0.186521036</div><div>Cu 0.998399403 0.759685457 0.184952543</div><div>Cu 0.247262136 0.757726017 0.184159785</div><div>Cu 0.496432791 0.006737385 0.185418141</div>
<div>Cu 0.747040256 0.009322876 0.184434411</div><div>Cu 0.996494146 0.008724441 0.184195288</div><div>Cu 0.245453219 0.006703916 0.184554256</div><div>Cu 0.492357829 0.252987551 0.1848503</div>
<div>Cu 0.74460048 0.260499653 0.190459673</div><div>Cu 0.996016795 0.258222464 0.184236469</div><div>Cu 0.245714611 0.257866164 0.185487153</div><div>Cu 0.414382421 0.590649326 0.063379766</div>
<div>Cu 0.662866053 0.591594647 0.063236567</div><div>Cu 0.9134024 0.59171742 0.061679198</div><div>Cu 0.163540917 0.591204469 0.061178705</div><div>Cu 0.413803218 0.841543761 0.061608038</div>
<div>Cu 0.66334598 0.841695853 0.061970218</div><div>Cu 0.912829839 0.841291891 0.061972862</div><div>Cu 0.163321593 0.84147119 0.061395077</div><div>Cu 0.413487161 0.091737396 0.061597889</div>
<div>Cu 0.663694106 0.09316416 0.062620131</div><div>Cu 0.91315335 0.091845438 0.060855559</div><div>Cu 0.163698512 0.092046257 0.061492197</div><div>Cu 0.413767944 0.342480981 0.062846678</div>
<div>Cu 0.663325883 0.341955675 0.061955209</div><div>Cu 0.911971068 0.341476191 0.062521948</div><div>Cu 0.163099809 0.341591866 0.061519669</div><div>Cu 0.330171487 0.425521751 0.938053004</div>
<div>Cu 0.579642576 0.425661225 0.938176</div><div>Cu 0.8299247 0.425309443 0.937805914</div><div>Cu 0.079222982 0.42473908 0.937575561</div><div>Cu 0.330450683 0.674813779 0.937834548</div>
<div>Cu 0.579746102 0.675079573 0.938128642</div><div>Cu 0.829401298 0.675090428 0.938057943</div><div>Cu 0.079786405 0.675195682 0.937801606</div><div>Cu 0.33002575 0.925354428 0.937922529</div>
<div>Cu 0.580373753 0.925875501 0.937821538</div><div>Cu 0.829680793 0.925026142 0.937847185</div><div>Cu 0.079756363 0.925109235 0.937839413</div><div>Cu 0.330120406 0.17570481 0.937907035</div>
<div>Cu 0.579955554 0.175300161 0.937769458</div><div>Cu 0.829531064 0.175536253 0.937481576</div><div>Cu 0.080130079 0.175492614 0.937639532</div><div>Cu 0.414351398 0.590707502 0.812760752</div>
<div>Cu 0.662883575 0.591458244 0.813439549</div><div>Cu 0.913466443 0.591739076 0.814077251</div><div>Cu 0.163632078 0.591395349 0.814216003</div><div>Cu 0.413815261 0.841747328 0.814089116</div>
<div>Cu 0.663287708 0.841793609 0.813966083</div><div>Cu 0.912994338 0.841328595 0.813880993</div><div>Cu 0.163454496 0.841509329 0.814260055</div><div>Cu 0.413348926 0.091597959 0.814060762</div>
<div>Cu 0.663616144 0.093148591 0.812601397</div><div>Cu 0.913223613 0.091799834 0.814302104</div><div>Cu 0.163786332 0.091934408 0.814080861</div><div>Cu 0.413692344 0.34231516 0.813303605</div>
<div>Cu 0.66325113 0.341841855 0.813896566</div><div>Cu 0.911955794 0.341513234 0.812528085</div><div>Cu 0.163231977 0.341688473 0.813895853</div><div>Cu 0.49941011 0.505724946 0.684656405</div>
<div>Cu 0.75208049 0.512918048 0.691002732</div><div>Cu 0.998420007 0.508872864 0.690092811</div><div>Cu 0.24789872 0.508065504 0.690839828</div><div>Cu 0.497153555 0.757354263 0.690798897</div>
<div>Cu 0.747130516 0.759224478 0.690033575</div><div>Cu 0.998413406 0.759640287 0.690872657</div><div>Cu 0.247344441 0.757904561 0.691306346</div><div>Cu 0.496393045 0.006844671 0.68999176</div>
<div>Cu 0.746974797 0.009186295 0.690867632</div><div>Cu 0.996604963 0.008631914 0.691243372</div><div>Cu 0.24549993 0.006720824 0.690957851</div><div>Cu 0.492504693 0.253213377 0.691028529</div>
<div>Cu 0.744563442 0.260622245 0.684600945</div><div>Cu 0.996116213 0.258225365 0.690861255</div><div>Cu 0.245910172 0.257951663 0.690200318</div><div>Cu 0.619371564 0.385340078 0.301255388</div>
<div>Cu 0.620275633 0.38493744 0.574524509</div><div>Co 0.622392238 0.382793659 0.437849026</div><div>K_POINTS (automatic)</div><div> 4 4 4 0 0 0</div><div>CELL_PARAMETERS</div><div> 0.9647792526221258 0.0019025534174192 0.0000000000000000</div>
<div> -0.4807411925388429 0.8366385634632168 0.0000000000000000</div><div> 0.0000000000000000 0.0000000000000000 1.6120016117546540</div><div><br></div><div>------------------------------------------------------------------------------------------------------------------</div>
<div><br></div><div><div> iteration # 21 ecut= 30.00 Ry beta=0.20</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.12E-11, avg # of iterations = 2.0</div><div><br></div><div>
negative rho (up, down): 0.170E-02 0.170E-02</div>
<div><br></div><div> total cpu time spent up to now is 30579.0 secs</div><div><br></div><div> total energy = -9148.43771630 Ry</div><div> Harris-Foulkes estimate = -9148.43771642 Ry</div>
<div> estimated scf accuracy < 0.00000010 Ry</div><div><br></div><div> total magnetization = 0.00 Bohr mag/cell</div><div> absolute magnetization = 1.38 Bohr mag/cell</div><div><br>
</div><div> iteration # 22 ecut= 30.00 Ry beta=0.20</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.12E-11, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 0.170E-02 0.170E-02</div>
<div><br></div><div> total cpu time spent up to now is 32078.6 secs</div><div><br></div><div> End of self-consistent calculation</div></div><div><br></div><div><br></div><div>-----------------------------------------------------------------------------------------------------------------------</div>
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</blockquote></div><br><br clear="all"><br>-- <br>###---------> Arles V. <---------###
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