number of occupied orbitals < number of electrons
xujroman
leit... at matcalc.de
Thu Oct 27 08:16:53 UTC 2011
Hello,
I am trying to perform a spin relaxation of an iorn-oxide surface
using the keyword RELAX_MULTIPLICITY. However, during the geometry
optimization I got starnge results:
The number of electrons in the second spin channel was some tomes
larger than the number of occupied orbitals. How can this be and where
are the missing electrons?
Here is my input file:
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME VW-HDI
RUN_TYPE GEO_OPT
TRACE_MASTER T
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER CG
MAX_ITER 2000
MAX_FORCE 1.0000000000000001E-03
RMS_FORCE 5.0E-04
STEP_START_VAL 220
&CG
&LINE_SEARCH
TYPE 2PNT
&END LINE_SEARCH
&END CG
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
UKS T
RELAX_MULTIPLICITY
MULTIPLICITY 5
&SCF
CHOLESKY INVERSE
ADDED_MOS 120 120
&DIAGONALIZATION on
ALGORITHM standard
&END DIAGONALIZATION
MAX_SCF 500
SCF_GUESS RESTART
&SMEAR on
METHOD energy_window
WINDOW_SIZE [Ry] 0.0002
&END SMEAR
&MIXING T
METHOD BROYDEN_MIXING
ALPHA 1.0000000000000001E-01
BETA 1.5000000000000000E+00
NBUFFER 8
&END MIXING
&END SCF
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
METHOD GAPW
&END QS
&MGRID
CUTOFF 2.4000000000000000E+02
&END MGRID
&XC
DENSITY_CUTOFF 1.0000000000000000E-10
GRADIENT_CUTOFF 1.0000000000000000E-10
TAU_CUTOFF 1.0000000000000000E-10
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
POISSON_SOLVER ANALYTIC
PERIODIC XY
&MULTIPOLE
RCUT 8.0000000000000000E+00
ANALYTICAL_GTERM T
&END MULTIPOLE
&END POISSON
&END DFT
&SUBSYS
&CELL
A 1.1520000000000000E+01 0.0000000000000000E+00
0.0000000000000000E+00
B 0.0000000000000000E+00 1.1520000000000000E+01
0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00
2.1000000000000000E+01
PERIODIC XY
MULTIPLE_UNIT_CELL 1 1
1
&END CELL
&COORD
O 1.4788279209685332E-01 -6.4079127030438565E-01
8.8325220476786459E+00
Fe 2.7690016478320506E-01 -8.8915274592209970E-01
6.8850929290175822E+00
Fe 8.7976400000000012E+00 -8.1269000000000002E-01
2.3749000000000007E+00
Fe 3.0397300000000000E+00 4.9492500000000001E+00
2.3281299999999998E+00
Fe 3.0415199999999998E+00 -8.0908999999999998E-01
2.3671099999999998E+00
Fe 8.8016500000000022E+00 4.9505000000000017E+00
2.3718499999999998E+00
Cr 1.5265445268577713E-01 5.8547325880567636E-01
3.4448478005617953E+00
Fe 5.9218683378316381E+00 6.3491609715429966E+00
3.5120592438162541E+00
Fe 5.9128074354347282E+00 -1.0007845151664561E+00
6.6748887610404619E+00
Fe 1.4801933747518614E-01 4.8422040959602102E+00
6.6830146057510671E+00
Fe 1.6518698341045117E+00 3.4577332222971751E+00
4.3921260516205685E+00
Fe 7.4147254803784044E+00 9.2345216383798157E+00
4.3381068302596599E+00
Fe 1.0400877636239809E+01 3.4838451416053879E+00
4.6874611836597584E+00
Fe 4.4095248778956488E+00 9.2352850403451114E+00
4.3428553231525111E+00
Fe 1.7781202502280388E-01 2.0005025322446044E+00
6.6470490850910524E+00
Fe 5.9249948780883646E+00 7.8362809136553038E+00
6.5642930381252169E+00
O 2.7181562422782773E-01 2.0649141134020774E+00
4.6331220353614135E+00
O 5.9582322107966172E+00 7.8914440031415687E+00
4.5520067821988919E+00
O 1.5768800000000005E+00 6.2200000000000011E-01
2.0271200000000000E+00
O 7.3381400000000010E+00 6.3885500000000004E+00
2.0141100000000001E+00
O 1.0259890000000000E+01 6.1856000000000000E-01
2.0292300000000001E+00
O 4.4943300000000015E+00 6.3917099999999998E+00
2.0221700000000000E+00
O 2.3431379700941141E-01 -9.2079833437695002E-01
4.5643731467106337E+00
O 5.9915725286798907E+00 4.7625955453337196E+00
4.4997981923690817E+00
Fe 5.9191108455829218E+00 5.8797518939309257E-01
3.5070629942191505E+00
Fe 1.6046413550995117E-01 6.3583955327557842E+00
3.4881603649320079E+00
Fe 6.0313733675113355E+00 4.7406107244663804E+00
6.6720256323340177E+00
Fe 7.5120882865556027E+00 3.4555116330989577E+00
4.2753228501643532E+00
Fe 1.6536729623048274E+00 9.3073495251237315E+00
4.4533705871827580E+00
Cr 4.5354767902471540E+00 3.4733330290391859E+00
4.4492842576590723E+00
Fe 1.0295771610071485E+01 9.2225325279460026E+00
4.7710339650507700E+00
Fe 5.9394068689383159E+00 2.0433397126326480E+00
6.6435001193869283E+00
Fe 1.6028248475490683E-01 7.8288308493322809E+00
6.5802077664031851E+00
O 5.9571179851410045E+00 2.1575479421128634E+00
4.5625120047583181E+00
O 2.8607237010793973E-01 7.9333675176737790E+00
4.5915247215196127E+00
O 7.3586400000000003E+00 6.1438000000000004E-01
2.0099300000000002E+00
O 1.5794400000000000E+00 6.3908199999999997E+00
2.0123000000000002E+00
O 4.4784400000000000E+00 6.1450000000000005E-01
1.9985800000000005E+00
O 1.0250859999999999E+01 6.3854700000000006E+00
2.0150999999999999E+00
O 5.9231999150645613E+00 -9.5218640007183042E-01
4.5028629656638852E+00
O 3.4057444225745115E-01 4.8299851411679642E+00
4.5516050881309491E+00
Fe 3.0312392479226045E+00 3.3739554802915199E+00
7.7231011771401299E+00
Fe 8.7945661402723108E+00 9.2186752738178743E+00
7.9219196076663589E+00
Fe 8.8009800000000027E+00 2.0665300000000002E+00
2.5750899999999999E+00
Fe 3.0400299999999998E+00 7.8256100000000020E+00
2.3696700000000002E+00
Fe 1.0192495624358541E+01 5.9928981524545222E-01
8.6755199380288595E+00
Fe 4.5390742547280922E+00 6.4484765399717956E+00
8.3679159776549419E+00
Fe 7.3088525385393952E+00 6.0636007975618411E-01
8.6371873097259897E+00
Cr 1.6628453717476546E+00 6.3527919280508893E+00
8.6523689407285591E+00
O 8.7566933054942631E+00 -7.0840505098148965E-01
8.8554998850189808E+00
O 3.0919311385251018E+00 5.0490432546348663E+00
8.5449257982097535E+00
O 4.5308817654868001E+00 3.3826942726280640E+00
6.3940443265932334E+00
O 1.0311032878023529E+01 9.2162913616102049E+00
6.7069858180100947E+00
O 1.5747164293729607E+00 3.3634403659245571E+00
6.4132696101822715E+00
O 7.3480730120491531E+00 9.1441625544408023E+00
6.5535113539522527E+00
O 3.0391211460301504E+00 1.8539570794680584E+00
8.8599886437801505E+00
O 8.9014457534890212E+00 7.6283359434903479E+00
8.8760297648623858E+00
Fe 8.8145962782012894E+00 5.8104651410986463E-01
5.6122173579947781E+00
Cr 3.0164134927703801E+00 6.3467827402347163E+00
5.4973775675335457E+00
O 8.8880059205237938E+00 -8.8026576011240665E-01
4.3681378549088681E+00
O 3.0614358984316343E+00 4.8559672707889101E+00
4.3437196538558167E+00
O 7.2051074014582097E+00 5.9315680941952831E-01
6.5849775940394704E+00
O 1.5546905031629858E+00 6.4529316851620822E+00
6.6678916752037898E+00
O 1.0393433535294637E+01 5.8189058137684224E-01
6.6392715569925809E+00
O 4.6011708281178141E+00 6.4382940015005188E+00
6.3558407549187317E+00
O 8.9279377297922196E+00 2.0502945028849977E+00
4.4706732174596624E+00
O 2.9478632460465759E+00 7.8208699168275144E+00
4.3820554775833793E+00
Fe 8.8053292399764036E+00 3.4537137113277883E+00
7.8871133989636455E+00
Fe 3.0412877305603798E+00 9.2369900944983794E+00
7.7218251186956222E+00
Fe 3.0400500000000008E+00 2.0638000000000001E+00
2.3392200000000001E+00
Fe 8.7978500000000004E+00 7.8193900000000021E+00
2.3640400000000010E+00
Fe 4.4257642447927852E+00 6.0195656368134476E-01
8.6577593050598178E+00
Fe 1.0305950066956918E+01 6.3502123761872626E+00
8.5713509405273509E+00
Fe 1.5752182036292648E+00 5.7302119627195292E-01
8.6694167170733571E+00
Cr 7.3939463385783259E+00 6.4439327534089950E+00
8.6855222804595851E+00
O 2.9663138436985270E+00 -6.8654382437958850E-01
8.7629109614751712E+00
O 8.8970052202878236E+00 5.1108631889326341E+00
8.7612227304310597E+00
O 1.0304138613149108E+01 3.3756077526847044E+00
6.7215825920588168E+00
O 4.5048561589988623E+00 9.1650449746710869E+00
6.4797901493099719E+00
O 7.3814975329467662E+00 3.3599233672368807E+00
6.5739649415409547E+00
O 1.5600537448159482E+00 9.2196054802508289E+00
6.4639300850957060E+00
O 8.7482771318263008E+00 1.9012231724429036E+00
8.8909801206526140E+00
O 3.1172716046269735E+00 7.6717401283228668E+00
8.6758191359836481E+00
Fe 3.0559696384815691E+00 6.8857767982128493E-01
5.5165703554158254E+00
Fe 8.7990760680349123E+00 6.3636338110116624E+00
5.5140929725419081E+00
O 2.9948817405548431E+00 -8.1533548012990542E-01
4.3701573867948929E+00
O 8.9839266118147538E+00 4.8382740371659549E+00
4.3714458187286267E+00
O 1.5581219359963878E+00 6.5795952903489130E-01
6.6071529828580342E+00
O 7.3089563189106315E+00 6.4037200087949078E+00
6.6865792557479695E+00
O 4.5957544639128365E+00 6.1921592998069430E-01
6.5677568480843664E+00
O 1.0378073116047618E+01 6.3858485639881826E+00
6.5070971313032082E+00
O 3.0791821470400351E+00 2.1485528641150924E+00
4.3000196075025636E+00
O 8.9539615770748355E+00 7.8639524059049419E+00
4.3506689088665365E+00
Fe 1.5961000000000000E-01 3.5531700000000002E+00
1.1639299999999999E+00
Fe 5.9198899999999997E+00 9.2608499999999996E+00
1.1621300000000001E+00
O 2.7394957301408224E-01 1.8795047188287086E+00
8.5587630750989430E+00
O 5.9987714144632482E+00 7.7459236776359104E+00
8.4521605942163927E+00
O 1.0204710000000004E+01 3.5020500000000001E+00
2.1755900000000001E+00
O 4.4483200000000016E+00 9.2569599999999994E+00
2.1716400000000000E+00
O 1.6286100000000003E+00 3.5044400000000002E+00
2.1520000000000001E+00
O 7.3897600000000017E+00 9.2581900000000008E+00
2.1746799999999999E+00
O 5.8250042781611437E+00 -6.1759269671266559E-01
8.6564241533727078E+00
O 2.1971029556070371E-01 5.0912686055461567E+00
8.6683748170059918E+00
Fe 5.9192600000000004E+00 3.5458100000000008E+00
1.1654200000000001E+00
Cr 1.5625000000000006E-01 9.2572500000000009E+00
1.2128700000000003E+00
O 5.7668668675427641E+00 1.9567635660772327E+00
8.4998241889418118E+00
O 1.6007441109371531E-01 7.6099346746351602E+00
8.5179489677548261E+00
O 4.4459499999999998E+00 3.5019000000000000E+00
2.1825600000000009E+00
O 1.0190180000000000E+01 9.2643800000000027E+00
2.1468799999999999E+00
O 7.3915499999999996E+00 3.5034200000000011E+00
2.1600199999999998E+00
O 1.6526600000000005E+00 9.2616800000000037E+00
2.1674799999999999E+00
O 5.9098899051743015E+00 5.1305974936918401E+00
8.5015686773881249E+00
H 1.5768800000000005E+00 6.2200000000000011E-01
1.0271200000000000E+00
H 7.3381400000000010E+00 6.3885500000000004E+00
1.0141100000000001E+00
H 1.0259890000000000E+01 6.1856000000000000E-01
1.0289800000000000E+00
H 4.4943300000000015E+00 6.3917099999999998E+00
1.0221700000000000E+00
H 7.3586400000000003E+00 6.1438000000000004E-01
1.0099300000000000E+00
H 1.5794400000000000E+00 6.3908199999999997E+00
1.0123000000000000E+00
H 4.4784400000000000E+00 6.1450000000000005E-01
9.9858000000000025E-01
H 1.0250859999999999E+01 6.3854700000000006E+00
1.0150999999999999E+00
O 6.8678919584169913E+00 6.3356074702406424E+00
1.0782327801585261E+01
N 4.6238373569297240E+00 6.2509246712226902E+00
1.1368655972158635E+01
C 4.6286619829662436E+00 7.7262943711421057E+00
1.1546394752117275E+01
C 3.3497177750538265E+00 5.6427407089151513E+00
1.1299715750261067E+01
O 3.3638356158359848E+00 4.3170189421984526E+00
1.1521278109025321E+01
O 2.3160581699954554E+00 6.2818798504482478E+00
1.1071068776022649E+01
C 2.0711300294364690E+00 3.6358513021966878E+00
1.1364374421650140E+01
C 5.8935246256615432E+00 5.6266068444302713E+00
1.1149510433173196E+01
N 6.0184687233602947E+00 4.3055514226360669E+00
1.1375209893845886E+01
H 4.5339347972334920E+00 7.9554655084721171E+00
1.2614776023395661E+01
H 5.5719755395179948E+00 8.1140816273922223E+00
1.1155299414471827E+01
H 3.7957541790084175E+00 8.1599132592772321E+00
1.0987885221445660E+01
H 1.5000805150428229E+00 3.7565718455485548E+00
1.2291263459104648E+01
H 1.5143905685471859E+00 4.0444664750019195E+00
1.0513345351226949E+01
H 2.3307519863643260E+00 2.5920066673484587E+00
1.1174279180741635E+01
H 5.1673599257168892E+00 3.7538455155112049E+00
1.1464323767024304E+01
H 6.8096668053080478E+00 3.8743183014192488E+00
1.0902166667164790E+01
&END COORD
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND F
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&KIND Fe
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q16
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND Mo
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q14
&END KIND
&KIND Cr
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q14
&END KIND
&KIND Si
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
I got the following output for the second geometry optimization step:
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle
pairs: 22209
Total number of matrix
elements: 7095776
Average number of particle
pairs: 1389
Maximum number of particle
pairs: 1563
Average number of matrix
element: 443486
Maximum number of matrix
elements: 492602
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero
blocks: 9170
Percentage non-zero
blocks: 97.01
Average number of blocks per
CPU: 574
Maximum number of blocks per
CPU: 627
Average number of matrix elements per
CPU: 160945
Maximum number of matrix elements per
CPU: 175454
Spin 1
Number of
electrons: 602
Number of occupied
orbitals: 657
Number of molecular
orbitals: 722
Spin 2
Number of
electrons: 598
Number of occupied
orbitals: 596
Number of molecular
orbitals: 718
Number of orbital
functions: 2277
Number of independent orbital
functions: 2277
Extrapolation method: PS Nth order
Can please someone tell me what I have done incorrect.
Thanks in advance,
Roman
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