[Pw_forum] Nanojunction calculation
昱璋陳
creaman1986 at gmail.com
Sun Apr 7 16:54:25 CEST 2013
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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