vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 03:49:40 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.552 0.581 0.494- 55 1.10 56 1.10 57 1.10 12 1.86 6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.447 0.475 0.356- 45 1.50 44 1.50 27 1.73 25 1.74 11 0.373 0.422 0.481- 46 1.49 47 1.49 26 1.73 25 1.76 12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.638 0.422 0.438- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.73 28 1.76 17 0.279 0.523 0.183- 33 0.98 7 1.65 18 0.307 0.511 0.352- 9 1.65 7 1.65 19 0.191 0.562 0.147- 40 0.97 8 1.68 20 0.131 0.597 0.269- 41 0.97 8 1.67 21 0.605 0.583 0.333- 54 0.98 12 1.66 22 0.628 0.500 0.466- 14 1.64 12 1.65 23 0.641 0.714 0.335- 61 0.97 13 1.68 24 0.693 0.767 0.461- 62 0.97 13 1.67 25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76 26 0.344 0.460 0.567- 48 1.02 49 1.02 11 1.73 27 0.467 0.555 0.360- 51 1.02 50 1.02 10 1.73 28 0.593 0.370 0.457- 14 1.73 15 1.76 16 1.76 29 0.603 0.385 0.650- 70 1.01 69 1.01 16 1.73 30 0.608 0.258 0.331- 71 1.02 72 1.02 15 1.73 31 0.201 0.499 0.381- 1 1.10 32 0.221 0.578 0.347- 1 1.10 33 0.254 0.543 0.152- 17 0.98 34 0.260 0.374 0.340- 2 1.10 35 0.297 0.378 0.247- 2 1.10 36 0.238 0.380 0.229- 2 1.10 37 0.108 0.462 0.174- 3 1.10 38 0.119 0.438 0.286- 3 1.10 39 0.157 0.416 0.200- 3 1.10 40 0.172 0.585 0.104- 19 0.97 41 0.103 0.584 0.295- 20 0.97 42 0.375 0.559 0.267- 9 1.49 43 0.357 0.598 0.418- 9 1.49 44 0.472 0.423 0.410- 10 1.50 45 0.449 0.457 0.260- 10 1.50 46 0.341 0.373 0.441- 11 1.49 47 0.412 0.388 0.520- 11 1.49 48 0.312 0.477 0.556- 26 1.02 49 0.360 0.491 0.611- 26 1.02 50 0.492 0.569 0.317- 27 1.02 51 0.473 0.577 0.421- 27 1.02 52 0.643 0.640 0.563- 4 1.10 53 0.682 0.620 0.478- 4 1.10 54 0.618 0.625 0.311- 21 0.98 55 0.552 0.572 0.566- 5 1.10 56 0.531 0.543 0.462- 5 1.10 57 0.537 0.631 0.481- 5 1.10 58 0.597 0.826 0.461- 6 1.10 59 0.599 0.781 0.563- 6 1.10 60 0.565 0.752 0.475- 6 1.10 61 0.649 0.752 0.297- 23 0.97 62 0.693 0.802 0.505- 24 0.97 63 0.650 0.417 0.342- 14 1.49 64 0.677 0.402 0.493- 14 1.49 65 0.531 0.289 0.401- 15 1.49 66 0.565 0.364 0.289- 15 1.49 67 0.531 0.416 0.570- 16 1.49 68 0.551 0.297 0.575- 16 1.49 69 0.610 0.434 0.665- 29 1.01 70 0.630 0.356 0.663- 29 1.01 71 0.633 0.269 0.286- 30 1.02 72 0.618 0.220 0.372- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.213014450 0.527275250 0.322569740 0.264930750 0.397052040 0.273822690 0.134757450 0.455990580 0.223871150 0.647699050 0.638845690 0.489985990 0.551901680 0.581228950 0.493889000 0.597299330 0.775695310 0.489927060 0.266927090 0.490239830 0.280803040 0.166316170 0.535703510 0.241596430 0.358307080 0.539530530 0.356872750 0.446976480 0.474704890 0.356405710 0.372644290 0.422262140 0.481470290 0.608371370 0.575091660 0.442915770 0.644915490 0.725386630 0.445109480 0.638071470 0.422062330 0.438494970 0.573159840 0.320619610 0.368066140 0.567927070 0.366515550 0.562929790 0.279494540 0.523162140 0.182863070 0.306787950 0.510620120 0.351764020 0.190750570 0.561659710 0.147320010 0.130944880 0.596751970 0.268698470 0.604981870 0.583214040 0.333222050 0.627605080 0.499981240 0.466439130 0.640534840 0.714445140 0.334671040 0.692523740 0.766692560 0.460762750 0.392861980 0.476363970 0.398532920 0.343547610 0.460143960 0.566842260 0.467441110 0.555469890 0.360301410 0.592753330 0.369971190 0.456796040 0.603439820 0.385433920 0.649913950 0.608040800 0.257947880 0.330623020 0.201380880 0.498668280 0.381031500 0.220861740 0.578121850 0.346692030 0.254030410 0.543473400 0.152178510 0.259769620 0.374020570 0.339638790 0.296653370 0.378012310 0.247063980 0.238156060 0.380020820 0.229089990 0.108247480 0.462269670 0.173832100 0.119207960 0.438317360 0.286076610 0.157137090 0.416153890 0.200258260 0.172215920 0.584734100 0.104125510 0.102551560 0.584383170 0.294736490 0.374727370 0.559463780 0.267042470 0.357244780 0.598356930 0.418015260 0.471575870 0.423141670 0.409828710 0.449499640 0.456700640 0.259792000 0.341250820 0.373150540 0.441039750 0.412233660 0.388109580 0.520494330 0.311957860 0.476664120 0.555715490 0.359578590 0.490641860 0.610725370 0.492027860 0.569013400 0.317015280 0.472736820 0.577183330 0.420794690 0.643172690 0.640094120 0.562996810 0.681716240 0.620086210 0.477588800 0.617619500 0.625208350 0.310786560 0.551662920 0.571693150 0.566024410 0.531126990 0.542866470 0.461905940 0.536692890 0.630616230 0.481251590 0.596527240 0.826109050 0.460505890 0.599341250 0.781235230 0.562868610 0.565217850 0.751564970 0.474750540 0.648590710 0.751801700 0.296685010 0.692843930 0.801648250 0.505436500 0.649569350 0.417114860 0.341832090 0.677265510 0.401822660 0.493418390 0.531410340 0.288781220 0.401088360 0.564996780 0.363565620 0.288711590 0.530776300 0.415985710 0.569716080 0.550859000 0.297117190 0.574907510 0.609731930 0.433851710 0.665038500 0.630182800 0.356314870 0.663230390 0.632750980 0.269079540 0.286468460 0.617650160 0.220082370 0.371928860 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21301445 0.52727525 0.32256974 0.26493075 0.39705204 0.27382269 0.13475745 0.45599058 0.22387115 0.64769905 0.63884569 0.48998599 0.55190168 0.58122895 0.49388900 0.59729933 0.77569531 0.48992706 0.26692709 0.49023983 0.28080304 0.16631617 0.53570351 0.24159643 0.35830708 0.53953053 0.35687275 0.44697648 0.47470489 0.35640571 0.37264429 0.42226214 0.48147029 0.60837137 0.57509166 0.44291577 0.64491549 0.72538663 0.44510948 0.63807147 0.42206233 0.43849497 0.57315984 0.32061961 0.36806614 0.56792707 0.36651555 0.56292979 0.27949454 0.52316214 0.18286307 0.30678795 0.51062012 0.35176402 0.19075057 0.56165971 0.14732001 0.13094488 0.59675197 0.26869847 0.60498187 0.58321404 0.33322205 0.62760508 0.49998124 0.46643913 0.64053484 0.71444514 0.33467104 0.69252374 0.76669256 0.46076275 0.39286198 0.47636397 0.39853292 0.34354761 0.46014396 0.56684226 0.46744111 0.55546989 0.36030141 0.59275333 0.36997119 0.45679604 0.60343982 0.38543392 0.64991395 0.60804080 0.25794788 0.33062302 0.20138088 0.49866828 0.38103150 0.22086174 0.57812185 0.34669203 0.25403041 0.54347340 0.15217851 0.25976962 0.37402057 0.33963879 0.29665337 0.37801231 0.24706398 0.23815606 0.38002082 0.22908999 0.10824748 0.46226967 0.17383210 0.11920796 0.43831736 0.28607661 0.15713709 0.41615389 0.20025826 0.17221592 0.58473410 0.10412551 0.10255156 0.58438317 0.29473649 0.37472737 0.55946378 0.26704247 0.35724478 0.59835693 0.41801526 0.47157587 0.42314167 0.40982871 0.44949964 0.45670064 0.25979200 0.34125082 0.37315054 0.44103975 0.41223366 0.38810958 0.52049433 0.31195786 0.47666412 0.55571549 0.35957859 0.49064186 0.61072537 0.49202786 0.56901340 0.31701528 0.47273682 0.57718333 0.42079469 0.64317269 0.64009412 0.56299681 0.68171624 0.62008621 0.47758880 0.61761950 0.62520835 0.31078656 0.55166292 0.57169315 0.56602441 0.53112699 0.54286647 0.46190594 0.53669289 0.63061623 0.48125159 0.59652724 0.82610905 0.46050589 0.59934125 0.78123523 0.56286861 0.56521785 0.75156497 0.47475054 0.64859071 0.75180170 0.29668501 0.69284393 0.80164825 0.50543650 0.64956935 0.41711486 0.34183209 0.67726551 0.40182266 0.49341839 0.53141034 0.28878122 0.40108836 0.56499678 0.36356562 0.28871159 0.53077630 0.41598571 0.56971608 0.55085900 0.29711719 0.57490751 0.60973193 0.43385171 0.66503850 0.63018280 0.35631487 0.66323039 0.63275098 0.26907954 0.28646846 0.61765016 0.22008237 0.37192886 position of ions in cartesian coordinates (Angst): 6.39043350 10.54550500 4.83854610 7.94792250 7.94104080 4.10734035 4.04272350 9.11981160 3.35806725 19.43097150 12.77691380 7.34978985 16.55705040 11.62457900 7.40833500 17.91897990 15.51390620 7.34890590 8.00781270 9.80479660 4.21204560 4.98948510 10.71407020 3.62394645 10.74921240 10.79061060 5.35309125 13.40929440 9.49409780 5.34608565 11.17932870 8.44524280 7.22205435 18.25114110 11.50183320 6.64373655 19.34746470 14.50773260 6.67664220 19.14214410 8.44124660 6.57742455 17.19479520 6.41239220 5.52099210 17.03781210 7.33031100 8.44394685 8.38483620 10.46324280 2.74294605 9.20363850 10.21240240 5.27646030 5.72251710 11.23319420 2.20980015 3.92834640 11.93503940 4.03047705 18.14945610 11.66428080 4.99833075 18.82815240 9.99962480 6.99658695 19.21604520 14.28890280 5.02006560 20.77571220 15.33385120 6.91144125 11.78585940 9.52727940 5.97799380 10.30642830 9.20287920 8.50263390 14.02323330 11.10939780 5.40452115 17.78259990 7.39942380 6.85194060 18.10319460 7.70867840 9.74870925 18.24122400 5.15895760 4.95934530 6.04142640 9.97336560 5.71547250 6.62585220 11.56243700 5.20038045 7.62091230 10.86946800 2.28267765 7.79308860 7.48041140 5.09458185 8.89960110 7.56024620 3.70595970 7.14468180 7.60041640 3.43634985 3.24742440 9.24539340 2.60748150 3.57623880 8.76634720 4.29114915 4.71411270 8.32307780 3.00387390 5.16647760 11.69468200 1.56188265 3.07654680 11.68766340 4.42104735 11.24182110 11.18927560 4.00563705 10.71734340 11.96713860 6.27022890 14.14727610 8.46283340 6.14743065 13.48498920 9.13401280 3.89688000 10.23752460 7.46301080 6.61559625 12.36700980 7.76219160 7.80741495 9.35873580 9.53328240 8.33573235 10.78735770 9.81283720 9.16088055 14.76083580 11.38026800 4.75522920 14.18210460 11.54366660 6.31192035 19.29518070 12.80188240 8.44495215 20.45148720 12.40172420 7.16383200 18.52858500 12.50416700 4.66179840 16.54988760 11.43386300 8.49036615 15.93380970 10.85732940 6.92858910 16.10078670 12.61232460 7.21877385 17.89581720 16.52218100 6.90758835 17.98023750 15.62470460 8.44302915 16.95653550 15.03129940 7.12125810 19.45772130 15.03603400 4.45027515 20.78531790 16.03296500 7.58154750 19.48708050 8.34229720 5.12748135 20.31796530 8.03645320 7.40127585 15.94231020 5.77562440 6.01632540 16.94990340 7.27131240 4.33067385 15.92328900 8.31971420 8.54574120 16.52577000 5.94234380 8.62361265 18.29195790 8.67703420 9.97557750 18.90548400 7.12629740 9.94845585 18.98252940 5.38159080 4.29702690 18.52950480 4.40164740 5.57893290 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2384 Maximum index for augmentation-charges 1416 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1450093E+04 (-0.4421065E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20138.27794312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05642821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01382916 eigenvalues EBANDS = -1102.62878252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.09344379 eV energy without entropy = 1450.07961463 energy(sigma->0) = 1450.08883407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217783E+04 (-0.1142628E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20138.27794312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05642821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06111919 eigenvalues EBANDS = -2320.45950099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 232.31001536 eV energy without entropy = 232.24889616 energy(sigma->0) = 232.28964229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5934096E+03 (-0.5901974E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20138.27794312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05642821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02203493 eigenvalues EBANDS = -2913.82999332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.09956123 eV energy without entropy = -361.12159617 energy(sigma->0) = -361.10690621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7206547E+02 (-0.7181992E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20138.27794312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05642821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923902 eigenvalues EBANDS = -2985.91266655 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.16503038 eV energy without entropy = -433.20426940 energy(sigma->0) = -433.17811005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1648304E+01 (-0.1645491E+01) number of electron 184.0000108 magnetization augmentation part 8.2820310 magnetization Broyden mixing: rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01 rms(prec ) = 0.44202E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20138.27794312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.05642821 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03957570 eigenvalues EBANDS = -2987.56130768 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.81333483 eV energy without entropy = -434.85291053 energy(sigma->0) = -434.82652673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4584121E+02 (-0.1471213E+02) number of electron 184.0000090 magnetization augmentation part 6.3913457 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01 rms(prec ) = 0.21186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20566.41150799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.31787484 PAW double counting = 10126.69428425 -9981.19919061 entropy T*S EENTRO = 0.04885882 eigenvalues EBANDS = -2533.74410580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.97212101 eV energy without entropy = -389.02097984 energy(sigma->0) = -388.98840729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3447888E+01 (-0.1340665E+01) number of electron 184.0000089 magnetization augmentation part 6.0991865 magnetization Broyden mixing: rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01 rms(prec ) = 0.10649E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 1.2873 1.2873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20709.49560718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.51399138 PAW double counting = 15032.33636667 -14887.56791221 entropy T*S EENTRO = 0.03445075 eigenvalues EBANDS = -2394.66718761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52423274 eV energy without entropy = -385.55868349 energy(sigma->0) = -385.53571633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1456858E+01 (-0.2308360E+00) number of electron 184.0000091 magnetization augmentation part 6.1952860 magnetization Broyden mixing: rms(total) = 0.43441E+00 rms(broyden)= 0.43434E+00 rms(prec ) = 0.45338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 2.2547 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20782.93497746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.47648398 PAW double counting = 17247.34660563 -17102.78853001 entropy T*S EENTRO = 0.04361029 eigenvalues EBANDS = -2323.53223306 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.06737517 eV energy without entropy = -384.11098545 energy(sigma->0) = -384.08191193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5635506E+00 (-0.8916260E-01) number of electron 184.0000091 magnetization augmentation part 6.1685655 magnetization Broyden mixing: rms(total) = 0.12008E+00 rms(broyden)= 0.11996E+00 rms(prec ) = 0.14016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3415 2.2863 1.1468 0.9665 0.9665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20864.84512434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58226968 PAW double counting = 18918.61164688 -18774.35828817 entropy T*S EENTRO = 0.04353274 eigenvalues EBANDS = -2244.85952685 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50382459 eV energy without entropy = -383.54735733 energy(sigma->0) = -383.51833551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.4950316E-01 (-0.4598483E-01) number of electron 184.0000091 magnetization augmentation part 6.1596662 magnetization Broyden mixing: rms(total) = 0.12012E+00 rms(broyden)= 0.11986E+00 rms(prec ) = 0.13762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 2.3196 1.0835 1.0309 0.7301 0.7301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20885.10165663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.12264449 PAW double counting = 19002.08991060 -18857.80772726 entropy T*S EENTRO = 0.05461009 eigenvalues EBANDS = -2225.13376819 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45432143 eV energy without entropy = -383.50893153 energy(sigma->0) = -383.47252480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3155998E-01 (-0.2369585E-01) number of electron 184.0000091 magnetization augmentation part 6.1555748 magnetization Broyden mixing: rms(total) = 0.82852E-01 rms(broyden)= 0.82564E-01 rms(prec ) = 0.99646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1135 2.2772 1.3051 0.9592 0.9592 0.6943 0.4862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20891.95215648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29092888 PAW double counting = 19033.21309666 -18888.91628325 entropy T*S EENTRO = 0.04857190 eigenvalues EBANDS = -2218.42858463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42276145 eV energy without entropy = -383.47133336 energy(sigma->0) = -383.43895209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1609317E-01 (-0.2791858E-02) number of electron 184.0000091 magnetization augmentation part 6.1570128 magnetization Broyden mixing: rms(total) = 0.72000E-01 rms(broyden)= 0.71861E-01 rms(prec ) = 0.86046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0900 2.1605 1.6991 1.0579 1.0579 0.6516 0.6516 0.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20902.87690233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45749218 PAW double counting = 19022.43610613 -18878.09751834 entropy T*S EENTRO = 0.05201255 eigenvalues EBANDS = -2207.69952394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40666828 eV energy without entropy = -383.45868083 energy(sigma->0) = -383.42400580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1248746E-01 (-0.1922339E-02) number of electron 184.0000091 magnetization augmentation part 6.1527030 magnetization Broyden mixing: rms(total) = 0.73628E-01 rms(broyden)= 0.73377E-01 rms(prec ) = 0.87032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 2.3664 2.3664 1.1191 1.1191 0.8665 0.5771 0.4571 0.4571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20913.91744337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.64004182 PAW double counting = 19005.19415300 -18860.82240507 entropy T*S EENTRO = 0.05405931 eigenvalues EBANDS = -2196.86425198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39418082 eV energy without entropy = -383.44824013 energy(sigma->0) = -383.41220059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1475597E-01 (-0.1511489E-01) number of electron 184.0000091 magnetization augmentation part 6.1522213 magnetization Broyden mixing: rms(total) = 0.60036E-01 rms(broyden)= 0.59757E-01 rms(prec ) = 0.69749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 2.4821 2.4821 1.1240 1.1240 0.8955 0.6502 0.6502 0.3841 0.3841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20934.17328645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.95683150 PAW double counting = 18989.29663736 -18844.87108112 entropy T*S EENTRO = 0.05246444 eigenvalues EBANDS = -2176.96265604 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37942485 eV energy without entropy = -383.43188929 energy(sigma->0) = -383.39691300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2767252E-02 (-0.8533835E-02) number of electron 184.0000091 magnetization augmentation part 6.1537128 magnetization Broyden mixing: rms(total) = 0.84646E-01 rms(broyden)= 0.84441E-01 rms(prec ) = 0.94064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1069 2.6502 2.6502 1.0966 1.0966 0.7533 0.7533 0.6749 0.6749 0.3594 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20940.45340672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.04106284 PAW double counting = 18984.14935635 -18839.71399636 entropy T*S EENTRO = 0.05602492 eigenvalues EBANDS = -2170.78289860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38219210 eV energy without entropy = -383.43821703 energy(sigma->0) = -383.40086708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5856043E-02 (-0.1158955E-02) number of electron 184.0000091 magnetization augmentation part 6.1505895 magnetization Broyden mixing: rms(total) = 0.29780E-01 rms(broyden)= 0.29550E-01 rms(prec ) = 0.35617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 3.1498 2.5393 1.0812 1.0753 1.0753 0.8012 0.8012 0.4982 0.4982 0.3613 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20949.09258304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16150466 PAW double counting = 18971.99066626 -18827.54648384 entropy T*S EENTRO = 0.04961148 eigenvalues EBANDS = -2162.26071704 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37633606 eV energy without entropy = -383.42594754 energy(sigma->0) = -383.39287322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3999397E-02 (-0.5393526E-03) number of electron 184.0000091 magnetization augmentation part 6.1484392 magnetization Broyden mixing: rms(total) = 0.16670E-01 rms(broyden)= 0.16624E-01 rms(prec ) = 0.21901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1297 3.3812 2.5015 1.1877 1.1877 1.0298 0.8175 0.8175 0.8327 0.5436 0.5436 0.3568 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20956.34286423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25004561 PAW double counting = 18960.02951231 -18815.57760938 entropy T*S EENTRO = 0.05022332 eigenvalues EBANDS = -2155.11130856 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38033546 eV energy without entropy = -383.43055878 energy(sigma->0) = -383.39707657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9651345E-02 (-0.4872693E-03) number of electron 184.0000091 magnetization augmentation part 6.1476325 magnetization Broyden mixing: rms(total) = 0.18239E-01 rms(broyden)= 0.18168E-01 rms(prec ) = 0.22196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2103 4.0295 2.4701 1.6193 1.1739 1.1739 0.9793 0.9793 0.7586 0.7586 0.5376 0.5376 0.3580 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20962.85242509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.29306993 PAW double counting = 18948.45232865 -18803.99745816 entropy T*S EENTRO = 0.04955958 eigenvalues EBANDS = -2148.65672719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38998680 eV energy without entropy = -383.43954639 energy(sigma->0) = -383.40650666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1046002E-01 (-0.5570148E-03) number of electron 184.0000091 magnetization augmentation part 6.1478592 magnetization Broyden mixing: rms(total) = 0.15623E-01 rms(broyden)= 0.15554E-01 rms(prec ) = 0.18085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 4.7300 2.4770 2.3474 1.2220 1.0516 1.0516 0.8311 0.8311 0.7289 0.7289 0.5401 0.5401 0.3587 0.3587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20970.65049506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33888164 PAW double counting = 18935.25910082 -18790.80049943 entropy T*S EENTRO = 0.05052765 eigenvalues EBANDS = -2140.91962792 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40044683 eV energy without entropy = -383.45097448 energy(sigma->0) = -383.41728938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7016311E-02 (-0.1758955E-03) number of electron 184.0000091 magnetization augmentation part 6.1480248 magnetization Broyden mixing: rms(total) = 0.10320E-01 rms(broyden)= 0.10309E-01 rms(prec ) = 0.11719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2943 5.2591 2.5083 2.5083 1.1639 1.0734 1.0734 0.9226 0.9226 0.7441 0.7441 0.7099 0.5341 0.5341 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20974.28614347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35113909 PAW double counting = 18932.77845915 -18788.31992753 entropy T*S EENTRO = 0.05037177 eigenvalues EBANDS = -2137.30302760 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40746314 eV energy without entropy = -383.45783490 energy(sigma->0) = -383.42425373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4915685E-02 (-0.7455688E-04) number of electron 184.0000091 magnetization augmentation part 6.1475715 magnetization Broyden mixing: rms(total) = 0.89830E-02 rms(broyden)= 0.89654E-02 rms(prec ) = 0.10007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3105 5.4340 2.6438 2.5051 1.2361 1.2361 1.1925 1.0035 1.0035 0.7520 0.7520 0.7027 0.7027 0.5438 0.5438 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20975.80781911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.35381197 PAW double counting = 18934.72466371 -18790.26681019 entropy T*S EENTRO = 0.04993360 eigenvalues EBANDS = -2135.78782427 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41237882 eV energy without entropy = -383.46231243 energy(sigma->0) = -383.42902336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5873576E-02 (-0.4487438E-04) number of electron 184.0000091 magnetization augmentation part 6.1474330 magnetization Broyden mixing: rms(total) = 0.75759E-02 rms(broyden)= 0.75685E-02 rms(prec ) = 0.84623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 6.5043 2.9961 2.3165 1.8574 1.1503 1.1503 0.9798 0.9798 0.8973 0.8973 0.8466 0.6972 0.6972 0.5370 0.5370 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20976.79374882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34782262 PAW double counting = 18940.61523661 -18796.15734617 entropy T*S EENTRO = 0.04981186 eigenvalues EBANDS = -2134.80169397 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41825240 eV energy without entropy = -383.46806426 energy(sigma->0) = -383.43485635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4438698E-02 (-0.2319937E-04) number of electron 184.0000091 magnetization augmentation part 6.1474774 magnetization Broyden mixing: rms(total) = 0.51482E-02 rms(broyden)= 0.51457E-02 rms(prec ) = 0.57139E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 6.7087 3.0961 2.1694 2.1694 1.1794 1.1794 1.0758 1.0758 0.8878 0.8878 0.8438 0.8438 0.7000 0.7000 0.5388 0.5388 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20977.84113649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34255283 PAW double counting = 18942.34874617 -18797.88948817 entropy T*S EENTRO = 0.05001225 eigenvalues EBANDS = -2133.75504315 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42269110 eV energy without entropy = -383.47270335 energy(sigma->0) = -383.43936185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2132542E-02 (-0.1393960E-04) number of electron 184.0000091 magnetization augmentation part 6.1476769 magnetization Broyden mixing: rms(total) = 0.25890E-02 rms(broyden)= 0.25612E-02 rms(prec ) = 0.29177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4219 6.9971 3.3414 2.3226 2.0647 1.2243 1.2243 1.1182 1.1182 0.8916 0.8916 0.9079 0.8508 0.8508 0.7087 0.7087 0.5389 0.5389 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.06550614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33880907 PAW double counting = 18943.42525078 -18798.96536695 entropy T*S EENTRO = 0.04996056 eigenvalues EBANDS = -2133.52963642 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42482364 eV energy without entropy = -383.47478419 energy(sigma->0) = -383.44147716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1696592E-02 (-0.8335003E-05) number of electron 184.0000091 magnetization augmentation part 6.1476983 magnetization Broyden mixing: rms(total) = 0.22276E-02 rms(broyden)= 0.22238E-02 rms(prec ) = 0.24645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 7.2071 3.6289 2.3402 2.0922 1.3906 1.3906 1.1905 1.1905 0.9239 0.9239 0.7089 0.7089 0.8851 0.8018 0.8018 0.7708 0.5391 0.5391 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.27481076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33690002 PAW double counting = 18945.07792441 -18800.61837993 entropy T*S EENTRO = 0.05004063 eigenvalues EBANDS = -2133.31986005 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42652023 eV energy without entropy = -383.47656086 energy(sigma->0) = -383.44320044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8155145E-03 (-0.2229919E-05) number of electron 184.0000091 magnetization augmentation part 6.1476837 magnetization Broyden mixing: rms(total) = 0.30445E-02 rms(broyden)= 0.30422E-02 rms(prec ) = 0.33401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5100 7.7290 4.0576 2.4522 2.4522 1.5786 1.5786 1.2095 1.2095 0.9635 0.9635 1.0151 0.8582 0.8582 0.7053 0.7053 0.7899 0.7899 0.5389 0.5389 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.39020741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33592866 PAW double counting = 18945.67326370 -18801.21392328 entropy T*S EENTRO = 0.05007869 eigenvalues EBANDS = -2133.20414156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42733574 eV energy without entropy = -383.47741443 energy(sigma->0) = -383.44402864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9954160E-03 (-0.6365051E-05) number of electron 184.0000091 magnetization augmentation part 6.1475802 magnetization Broyden mixing: rms(total) = 0.15247E-02 rms(broyden)= 0.15190E-02 rms(prec ) = 0.16727E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5322 8.0412 4.6026 2.5564 2.5564 1.5878 1.2863 1.2863 1.1890 1.1890 1.0365 1.0365 0.8902 0.8902 0.7032 0.7032 0.3586 0.3586 0.5389 0.5389 0.7685 0.7685 0.8212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.49589647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33439223 PAW double counting = 18945.30860539 -18800.84902427 entropy T*S EENTRO = 0.04998913 eigenvalues EBANDS = -2133.09806264 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42833116 eV energy without entropy = -383.47832029 energy(sigma->0) = -383.44499420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.3077506E-03 (-0.1931248E-05) number of electron 184.0000091 magnetization augmentation part 6.1475610 magnetization Broyden mixing: rms(total) = 0.82501E-03 rms(broyden)= 0.82113E-03 rms(prec ) = 0.91708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 8.2936 4.6545 2.6099 2.6099 1.6870 1.6870 1.3035 1.3035 1.1456 1.0612 1.0612 0.8583 0.8583 0.8747 0.8747 0.7030 0.7030 0.3586 0.3586 0.5389 0.5389 0.7658 0.7658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.52038740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33393492 PAW double counting = 18944.85998005 -18800.40045212 entropy T*S EENTRO = 0.05001147 eigenvalues EBANDS = -2133.07339128 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42863891 eV energy without entropy = -383.47865038 energy(sigma->0) = -383.44530940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1545965E-03 (-0.7008019E-06) number of electron 184.0000091 magnetization augmentation part 6.1475622 magnetization Broyden mixing: rms(total) = 0.52726E-03 rms(broyden)= 0.52628E-03 rms(prec ) = 0.59270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 8.3559 4.9350 2.6249 2.6249 1.7409 1.7409 1.3194 1.3194 1.1261 1.1261 1.1017 0.8824 0.8824 0.9347 0.9347 0.7030 0.7030 0.3586 0.3586 0.5389 0.5389 0.9202 0.7259 0.7259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.53002946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33356418 PAW double counting = 18944.28601156 -18799.82638732 entropy T*S EENTRO = 0.05000735 eigenvalues EBANDS = -2133.06362528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42879351 eV energy without entropy = -383.47880085 energy(sigma->0) = -383.44546262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1055031E-03 (-0.3493754E-06) number of electron 184.0000091 magnetization augmentation part 6.1475557 magnetization Broyden mixing: rms(total) = 0.27943E-03 rms(broyden)= 0.27683E-03 rms(prec ) = 0.31685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5685 8.5153 5.2433 2.7206 2.7206 1.5552 1.5552 1.3989 1.3989 1.4434 1.4434 1.1588 1.0007 1.0007 0.8677 0.8677 0.3586 0.3586 0.7030 0.7030 0.5389 0.5389 0.8405 0.8405 0.7206 0.7206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.53566045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33355473 PAW double counting = 18944.13705053 -18799.67752317 entropy T*S EENTRO = 0.05000860 eigenvalues EBANDS = -2133.05799472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42889901 eV energy without entropy = -383.47890761 energy(sigma->0) = -383.44556854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7112452E-04 (-0.3144521E-06) number of electron 184.0000091 magnetization augmentation part 6.1475425 magnetization Broyden mixing: rms(total) = 0.26845E-03 rms(broyden)= 0.26811E-03 rms(prec ) = 0.29299E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 8.5081 5.5325 2.8455 2.5563 1.9405 1.9405 1.2895 1.2895 1.2223 1.1681 1.1681 1.1281 1.1281 0.8877 0.8877 0.8978 0.8978 0.7029 0.7029 0.3586 0.3586 0.5389 0.5389 0.8595 0.7118 0.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.54421207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33362268 PAW double counting = 18944.21354452 -18799.75409728 entropy T*S EENTRO = 0.05001326 eigenvalues EBANDS = -2133.04950672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42897014 eV energy without entropy = -383.47898340 energy(sigma->0) = -383.44564122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3376204E-04 (-0.1297737E-06) number of electron 184.0000091 magnetization augmentation part 6.1475436 magnetization Broyden mixing: rms(total) = 0.23789E-03 rms(broyden)= 0.23768E-03 rms(prec ) = 0.25936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6016 8.5920 5.8915 3.0079 2.5008 2.2101 1.9317 1.9317 1.3723 1.3723 1.1648 1.1648 1.1093 1.1093 0.3586 0.3586 0.8688 0.8688 0.7029 0.7029 0.5389 0.5389 0.8644 0.8644 0.8871 0.8871 0.7210 0.7210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.54380899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33353811 PAW double counting = 18944.23409317 -18799.77466581 entropy T*S EENTRO = 0.05001336 eigenvalues EBANDS = -2133.04983920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42900390 eV energy without entropy = -383.47901726 energy(sigma->0) = -383.44567502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3532690E-04 (-0.1165274E-06) number of electron 184.0000091 magnetization augmentation part 6.1475453 magnetization Broyden mixing: rms(total) = 0.31304E-03 rms(broyden)= 0.31285E-03 rms(prec ) = 0.34202E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6334 8.6130 6.3257 3.6611 2.6103 2.4237 1.8024 1.8024 1.4338 1.4338 1.1785 1.1785 1.0826 1.0826 1.0587 0.9546 0.9546 0.8701 0.8701 0.3586 0.3586 0.7028 0.7028 0.5389 0.5389 0.8803 0.8803 0.7189 0.7189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.54872908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33352879 PAW double counting = 18944.08067579 -18799.62125339 entropy T*S EENTRO = 0.05000907 eigenvalues EBANDS = -2133.04493586 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42903922 eV energy without entropy = -383.47904829 energy(sigma->0) = -383.44570891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1833745E-04 (-0.7361111E-07) number of electron 184.0000091 magnetization augmentation part 6.1475496 magnetization Broyden mixing: rms(total) = 0.17871E-03 rms(broyden)= 0.17859E-03 rms(prec ) = 0.19385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6311 8.6876 6.4039 3.9766 2.5354 2.4299 1.9545 1.9545 1.2019 1.2019 1.2558 1.2558 1.3345 1.0654 1.0654 1.0014 1.0014 0.8735 0.8735 0.3586 0.3586 0.7029 0.7029 0.5389 0.5389 0.8431 0.8431 0.8868 0.7277 0.7277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.55766973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33361110 PAW double counting = 18944.08798706 -18799.62855924 entropy T*S EENTRO = 0.05001097 eigenvalues EBANDS = -2133.03610319 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42905756 eV energy without entropy = -383.47906853 energy(sigma->0) = -383.44572788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6056902E-05 (-0.3493977E-07) number of electron 184.0000091 magnetization augmentation part 6.1475496 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14621.07995987 -Hartree energ DENC = -20978.56294842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33368105 PAW double counting = 18944.16008602 -18799.70066918 entropy T*S EENTRO = 0.05001215 eigenvalues EBANDS = -2133.03089070 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42906362 eV energy without entropy = -383.47907577 energy(sigma->0) = -383.44573434 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5697 2 -57.4106 3 -57.9569 4 -57.6552 5 -57.5551 6 -58.0400 7 -93.0493 8 -93.5085 9 -93.0380 10 -92.7762 11 -92.7618 12 -93.1751 13 -93.5923 14 -93.1295 15 -92.8195 16 -92.7954 17 -79.3559 18 -79.6982 19 -80.4197 20 -80.2317 21 -79.5489 22 -79.8112 23 -80.5157 24 -80.3085 25 -71.9671 26 -72.2173 27 -72.2170 28 -71.9316 29 -72.1499 30 -72.3213 31 -41.6877 32 -41.5928 33 -43.4049 34 -41.2070 35 -41.1631 36 -41.2678 37 -41.7551 38 -41.7902 39 -41.7240 40 -44.7392 41 -44.6753 42 -39.7334 43 -39.7248 44 -39.7078 45 -39.7367 46 -39.7149 47 -39.7929 48 -42.9125 49 -42.9256 50 -42.8679 51 -42.9371 52 -41.7891 53 -41.7076 54 -43.5720 55 -41.4121 56 -41.3700 57 -41.4848 58 -41.8355 59 -41.8622 60 -41.8093 61 -44.8373 62 -44.7580 63 -39.9297 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4954.13338 4142.05522 5524.87860 662.29534 -459.60462 1324.54582 Hartree 6925.64558 6275.37822 7777.54545 564.91485 -388.62050 1277.45269 E(xc) -723.89407 -724.23297 -724.01751 0.25763 -0.29547 -0.04821 Local -13870.44201-12406.67202-15270.55011 -1220.18243 826.87564 -2604.51574 n-local -65.40101 -62.72528 -64.50862 -0.16003 -0.25390 -1.67386 augment 10.92120 10.18903 10.06036 -0.35056 1.44655 -0.02155 Kinetic 2746.62035 2742.50780 2722.66453 -6.28193 20.55298 4.88298 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6538433 -10.7372653 -11.1645661 0.4928697 0.1006883 0.6221241 in kB -1.7185743 -1.9114448 -1.9875127 0.0877405 0.0179245 0.1107503 external PRESSURE = -1.8725106 kB Pullay stress 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0.332E-04 -.766E+02 0.580E+02 -.454E+02 0.825E+02 -.624E+02 0.470E+02 -.575E+01 0.425E+01 -.153E+01 0.222E-03 -.152E-03 0.724E-05 -.708E+02 0.119E+02 0.648E+02 0.759E+02 -.104E+02 -.695E+02 -.514E+01 -.153E+01 0.474E+01 -.956E-04 -.318E-05 0.938E-04 -.356E+02 0.834E+02 -.328E+02 0.375E+02 -.887E+02 0.370E+02 -.194E+01 0.534E+01 -.428E+01 -.470E-04 0.121E-03 -.759E-04 ----------------------------------------------------------------------------------------------- 0.377E+02 -.577E+02 -.324E+02 0.291E-12 0.000E+00 -.711E-14 -.377E+02 0.577E+02 0.324E+02 -.852E-04 -.140E-02 -.188E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.39043 10.54551 4.83855 -0.004149 -0.000700 -0.011407 7.94792 7.94104 4.10734 0.005953 -0.003064 0.004190 4.04272 9.11981 3.35807 0.007524 0.004804 0.000227 19.43097 12.77691 7.34979 0.030280 0.003087 0.015196 16.55705 11.62458 7.40834 -0.012319 0.055412 -0.015992 17.91898 15.51391 7.34891 -0.004027 0.001398 0.000045 8.00781 9.80480 4.21205 -0.031878 -0.008603 -0.023788 4.98949 10.71407 3.62395 -0.005572 0.000293 0.002592 10.74921 10.79061 5.35309 -0.018600 -0.014372 0.007033 13.40929 9.49410 5.34609 -0.013670 -0.005675 -0.067074 11.17933 8.44524 7.22205 0.010625 0.002737 -0.001671 18.25114 11.50183 6.64374 -0.001980 -0.040332 0.029300 19.34746 14.50773 6.67664 0.019952 -0.010264 -0.004830 19.14214 8.44125 6.57742 0.019653 0.025505 0.066975 17.19480 6.41239 5.52099 0.010811 0.060262 0.082255 17.03781 7.33031 8.44395 0.106895 0.083081 0.143209 8.38484 10.46324 2.74295 0.012614 -0.016440 0.004045 9.20364 10.21240 5.27646 0.043427 0.026989 0.025487 5.72252 11.23319 2.20980 -0.012613 0.009821 -0.012816 3.92835 11.93504 4.03048 -0.008927 -0.005323 0.007869 18.14946 11.66428 4.99833 -0.011999 0.019269 0.032808 18.82815 9.99962 6.99659 0.032476 0.022805 -0.009318 19.21605 14.28890 5.02007 0.002839 0.006730 0.006279 20.77571 15.33385 6.91144 0.011462 0.007037 -0.028685 11.78586 9.52728 5.97799 0.002010 0.014791 -0.036697 10.30643 9.20288 8.50263 0.016146 0.005433 0.007901 14.02323 11.10940 5.40452 -0.054682 -0.040558 -0.008603 17.78260 7.39942 6.85194 -0.034954 -0.055445 -0.094597 18.10319 7.70868 9.74871 -0.347276 -0.080602 -0.200608 18.24122 5.15896 4.95935 0.092715 -0.093333 0.010595 6.04143 9.97337 5.71547 0.001636 0.002554 0.000646 6.62585 11.56244 5.20038 0.000900 -0.002693 -0.003429 7.62091 10.86947 2.28268 -0.008664 0.001348 -0.006703 7.79309 7.48041 5.09458 -0.004107 -0.001810 -0.000588 8.89960 7.56025 3.70596 -0.004716 -0.003354 0.000336 7.14468 7.60042 3.43635 -0.002151 -0.001991 -0.000859 3.24742 9.24539 2.60748 -0.002562 -0.001452 -0.003564 3.57624 8.76635 4.29115 -0.000787 0.000066 -0.000876 4.71411 8.32308 3.00387 -0.004142 -0.004721 -0.000872 5.16648 11.69468 1.56188 0.004579 -0.006078 0.011479 3.07655 11.68766 4.42105 0.008873 -0.006884 -0.001047 11.24182 11.18928 4.00564 -0.013253 -0.001973 -0.002114 10.71734 11.96714 6.27023 -0.002000 -0.007640 -0.000976 14.14728 8.46283 6.14743 -0.000785 0.042944 -0.030428 13.48499 9.13401 3.89688 -0.038089 -0.047514 0.025684 10.23752 7.46301 6.61560 -0.017842 -0.020836 0.005691 12.36701 7.76219 7.80741 -0.007519 -0.000232 0.002126 9.35874 9.53328 8.33573 -0.006958 0.001871 0.002135 10.78736 9.81284 9.16088 -0.015083 -0.010738 -0.013611 14.76084 11.38027 4.75523 -0.015563 0.001625 -0.017838 14.18210 11.54367 6.31192 -0.071521 0.038559 -0.074490 19.29518 12.80188 8.44495 0.040746 0.012197 -0.005983 20.45149 12.40172 7.16383 0.063589 0.030428 0.013045 18.52859 12.50417 4.66180 -0.021507 -0.010994 0.010007 16.54989 11.43386 8.49037 0.066707 0.032553 0.035007 15.93381 10.85733 6.92859 -0.018673 -0.008700 0.076092 16.10079 12.61232 7.21877 0.034633 -0.099607 0.044665 17.89582 16.52218 6.90759 0.001011 0.005208 -0.001032 17.98024 15.62470 8.44303 0.004618 0.001840 -0.002058 16.95654 15.03130 7.12126 0.003815 -0.000864 -0.001148 19.45772 15.03603 4.45028 0.001136 0.003223 -0.011375 20.78532 16.03296 7.58155 0.007373 0.033013 0.021746 19.48708 8.34230 5.12748 0.004237 -0.007178 -0.026066 20.31797 8.03645 7.40128 0.000703 -0.008063 -0.011640 15.94231 5.77562 6.01633 -0.014089 -0.007365 0.003956 16.94990 7.27131 4.33067 -0.006117 0.017682 -0.024831 15.92329 8.31971 8.54574 0.008488 -0.020513 -0.002946 16.52577 5.94234 8.62361 -0.008267 -0.023579 -0.003422 18.29196 8.67703 9.97558 0.048266 0.166743 0.046930 18.90548 7.12630 9.94846 0.201441 -0.121097 0.053554 18.98253 5.38159 4.29703 -0.043663 -0.011116 0.029816 18.52950 4.40165 5.57893 -0.037429 0.070393 -0.064941 ----------------------------------------------------------------------------------- total drift: -0.009939 0.000738 0.027554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4290636184 eV energy without entropy= -383.4790757727 energy(sigma->0) = -383.44573434 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.496 0.013 2.182 5 0.673 1.509 0.017 2.199 6 0.672 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.318 1.948 9 0.678 0.960 0.265 1.903 10 0.679 0.984 0.238 1.901 11 0.679 0.982 0.235 1.896 12 0.666 0.964 0.338 1.968 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.978 0.235 1.892 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.948 0.010 4.202 22 1.234 2.978 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.195 0.006 3.175 26 0.964 2.234 0.014 3.211 27 0.967 2.231 0.014 3.212 28 0.975 2.195 0.006 3.175 29 0.961 2.244 0.014 3.219 30 0.964 2.231 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.78 3.03 91.92 total amount of memory used by VASP MPI-rank0 563008. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7976. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 731.504 User time (sec): 657.767 System time (sec): 73.737 Elapsed time (sec): 734.263 Maximum memory used (kb): 1303540. Average memory used (kb): N/A Minor page faults: 373211 Major page faults: 0 Voluntary context switches: 12865