May be, you must to use "starting_magnetization" key for each "ntyp"
starting_magnetization(1)=1.0 !! to Cu atoms starting_magnetization(2)=1.0 !! to Co atoms Best. PhD Arles V. Gil Rebaza IFLP - Argentine 2013/4/7 ??? <creaman1986 at gmail.com> > Hi all > > I am trying to do a nanojunction calculation with 82 Cu atoms as > electrodes and 1 Co atom in the middle of the junction. > > Because there is a cobalt atom in my system, I expect that I will have a > spin polarized result.But in contrast my system converged into zero total > magnetization. > > Here is my input,and part of my output. > > I wonder if anything wrong with my input? > > thanks! > > > -------------------------------------------------------------------------------------------------------------------------- > / > &system > ibrav= 0, celldm(1)= 19.29789, nat= 83, ntyp= 2, > ecutwfc =30,ecutrho=300, occupations= smearing, smearing='cold', > degauss= 0.007, > starting_magnetization = 1.0, nspin = 2 > / > &electrons > startingwfc= 'file' > startingpot= 'file' > electron_maxstep = 1000 > conv_thr = 1.0d-7 > mixing_beta = 0.2 > / > ATOMIC_SPECIES > Cu 63.546 Cu.pbe-n-van_gipaw.UPF > Co 58.933 Co.pbe-sp-mt_gipaw.UPF > ATOMIC_POSITIONS (crystal) > Cu 0.499473878 0.50554763 0.192178394 > Cu 0.752366094 0.512987566 0.185087084 > Cu 0.998427849 0.508716899 0.18519496 > Cu 0.247814593 0.507977268 0.184759921 > Cu 0.497252911 0.757349328 0.185225584 > Cu 0.747262849 0.759415304 0.186521036 > Cu 0.998399403 0.759685457 0.184952543 > Cu 0.247262136 0.757726017 0.184159785 > Cu 0.496432791 0.006737385 0.185418141 > Cu 0.747040256 0.009322876 0.184434411 > Cu 0.996494146 0.008724441 0.184195288 > Cu 0.245453219 0.006703916 0.184554256 > Cu 0.492357829 0.252987551 0.1848503 > Cu 0.74460048 0.260499653 0.190459673 > Cu 0.996016795 0.258222464 0.184236469 > Cu 0.245714611 0.257866164 0.185487153 > Cu 0.414382421 0.590649326 0.063379766 > Cu 0.662866053 0.591594647 0.063236567 > Cu 0.9134024 0.59171742 0.061679198 > Cu 0.163540917 0.591204469 0.061178705 > Cu 0.413803218 0.841543761 0.061608038 > Cu 0.66334598 0.841695853 0.061970218 > Cu 0.912829839 0.841291891 0.061972862 > Cu 0.163321593 0.84147119 0.061395077 > Cu 0.413487161 0.091737396 0.061597889 > Cu 0.663694106 0.09316416 0.062620131 > Cu 0.91315335 0.091845438 0.060855559 > Cu 0.163698512 0.092046257 0.061492197 > Cu 0.413767944 0.342480981 0.062846678 > Cu 0.663325883 0.341955675 0.061955209 > Cu 0.911971068 0.341476191 0.062521948 > Cu 0.163099809 0.341591866 0.061519669 > Cu 0.330171487 0.425521751 0.938053004 > Cu 0.579642576 0.425661225 0.938176 > Cu 0.8299247 0.425309443 0.937805914 > Cu 0.079222982 0.42473908 0.937575561 > Cu 0.330450683 0.674813779 0.937834548 > Cu 0.579746102 0.675079573 0.938128642 > Cu 0.829401298 0.675090428 0.938057943 > Cu 0.079786405 0.675195682 0.937801606 > Cu 0.33002575 0.925354428 0.937922529 > Cu 0.580373753 0.925875501 0.937821538 > Cu 0.829680793 0.925026142 0.937847185 > Cu 0.079756363 0.925109235 0.937839413 > Cu 0.330120406 0.17570481 0.937907035 > Cu 0.579955554 0.175300161 0.937769458 > Cu 0.829531064 0.175536253 0.937481576 > Cu 0.080130079 0.175492614 0.937639532 > Cu 0.414351398 0.590707502 0.812760752 > Cu 0.662883575 0.591458244 0.813439549 > Cu 0.913466443 0.591739076 0.814077251 > Cu 0.163632078 0.591395349 0.814216003 > Cu 0.413815261 0.841747328 0.814089116 > Cu 0.663287708 0.841793609 0.813966083 > Cu 0.912994338 0.841328595 0.813880993 > Cu 0.163454496 0.841509329 0.814260055 > Cu 0.413348926 0.091597959 0.814060762 > Cu 0.663616144 0.093148591 0.812601397 > Cu 0.913223613 0.091799834 0.814302104 > Cu 0.163786332 0.091934408 0.814080861 > Cu 0.413692344 0.34231516 0.813303605 > Cu 0.66325113 0.341841855 0.813896566 > Cu 0.911955794 0.341513234 0.812528085 > Cu 0.163231977 0.341688473 0.813895853 > Cu 0.49941011 0.505724946 0.684656405 > Cu 0.75208049 0.512918048 0.691002732 > Cu 0.998420007 0.508872864 0.690092811 > Cu 0.24789872 0.508065504 0.690839828 > Cu 0.497153555 0.757354263 0.690798897 > Cu 0.747130516 0.759224478 0.690033575 > Cu 0.998413406 0.759640287 0.690872657 > Cu 0.247344441 0.757904561 0.691306346 > Cu 0.496393045 0.006844671 0.68999176 > Cu 0.746974797 0.009186295 0.690867632 > Cu 0.996604963 0.008631914 0.691243372 > Cu 0.24549993 0.006720824 0.690957851 > Cu 0.492504693 0.253213377 0.691028529 > Cu 0.744563442 0.260622245 0.684600945 > Cu 0.996116213 0.258225365 0.690861255 > Cu 0.245910172 0.257951663 0.690200318 > Cu 0.619371564 0.385340078 0.301255388 > Cu 0.620275633 0.38493744 0.574524509 > Co 0.622392238 0.382793659 0.437849026 > K_POINTS (automatic) > 4 4 4 0 0 0 > CELL_PARAMETERS > 0.9647792526221258 0.0019025534174192 0.0000000000000000 > -0.4807411925388429 0.8366385634632168 0.0000000000000000 > 0.0000000000000000 0.0000000000000000 1.6120016117546540 > > > ------------------------------------------------------------------------------------------------------------------ > > iteration # 21 ecut= 30.00 Ry beta=0.20 > Davidson diagonalization with overlap > ethr = 1.12E-11, avg # of iterations = 2.0 > > negative rho (up, down): 0.170E-02 0.170E-02 > > total cpu time spent up to now is 30579.0 secs > > total energy = -9148.43771630 Ry > Harris-Foulkes estimate = -9148.43771642 Ry > estimated scf accuracy < 0.00000010 Ry > > total magnetization = 0.00 Bohr mag/cell > absolute magnetization = 1.38 Bohr mag/cell > > iteration # 22 ecut= 30.00 Ry beta=0.20 > Davidson diagonalization with overlap > ethr = 1.12E-11, avg # of iterations = 2.0 > > negative rho (up, down): 0.170E-02 0.170E-02 > > total cpu time spent up to now is 32078.6 secs > > End of self-consistent calculation > > > > ----------------------------------------------------------------------------------------------------------------------- > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ###---------> Arles V. <---------### -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130407/db5ec001/attachment.html
