[Pw_forum] Nanojunction calculation
Arles V. Gil Rebaza
arvifis at gmail.com
Sun Apr 7 17:38:58 CEST 2013
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 昱璋陳 <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
>
>
>
> -----------------------------------------------------------------------------------------------------------------------
>
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--
###---------> Arles V. <---------###
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