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 2024.09.28 23:30:28 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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.267 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.137 0.456 0.228- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.549 0.581 0.489- 55 1.09 56 1.09 57 1.11 12 1.86 6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.72 25 1.73 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.605 0.575 0.439- 22 1.64 21 1.66 5 1.86 4 1.88 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.565 0.367 0.558- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.151- 40 0.97 8 1.68 20 0.133 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.583 0.328- 54 0.98 12 1.66 22 0.625 0.501 0.462- 12 1.64 14 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76 26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72 27 0.471 0.554 0.366- 51 1.02 50 1.03 10 1.72 28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.73 30 0.606 0.258 0.327- 72 1.02 71 1.02 15 1.72 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.256 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.422 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.03 51 0.477 0.577 0.426- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.474- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.548 0.572 0.560- 5 1.09 56 0.527 0.544 0.457- 5 1.09 57 0.534 0.631 0.476- 5 1.11 58 0.594 0.827 0.457- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.416 0.565- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.283- 30 1.02 72 0.615 0.221 0.368- 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) 0.215462310 0.526808870 0.326651340 0.267442490 0.396648860 0.277810330 0.137226770 0.455579920 0.227906370 0.644753940 0.638987810 0.485961460 0.548963990 0.581376630 0.488565140 0.594787150 0.776136480 0.485876600 0.269411230 0.489825540 0.284854950 0.168770810 0.535280870 0.245642740 0.360903860 0.538998410 0.360929900 0.449568330 0.474413220 0.361072300 0.375163120 0.422015500 0.485505160 0.605389630 0.575234860 0.438505530 0.642397020 0.725664160 0.441190160 0.635482290 0.422450830 0.434392460 0.570761540 0.320882740 0.364026740 0.565291900 0.367039530 0.558406320 0.282006390 0.522957200 0.187045490 0.309395820 0.510141740 0.355782210 0.193281810 0.561156840 0.151406240 0.133425970 0.596390750 0.272575890 0.602834470 0.583433220 0.328420330 0.624930780 0.500524430 0.462400530 0.638080170 0.714869150 0.330662900 0.689935500 0.767011220 0.456861340 0.395653830 0.476103680 0.402518550 0.346107560 0.459698110 0.570717850 0.470785710 0.554108680 0.366260080 0.590269240 0.370489320 0.453008540 0.600841890 0.385844930 0.646076140 0.605647870 0.258488700 0.326798140 0.203865300 0.498197300 0.385126720 0.223309230 0.577626020 0.350834510 0.256471410 0.543026380 0.156303110 0.262289120 0.373670450 0.343659150 0.299166450 0.377618760 0.251043380 0.240670230 0.379534180 0.233126990 0.110716970 0.461766950 0.177857610 0.121703280 0.437827950 0.290101060 0.159650330 0.415780650 0.204291800 0.174790600 0.584215370 0.108179040 0.105050160 0.584083200 0.298652240 0.377244050 0.558997530 0.271035460 0.359732990 0.597851460 0.421931790 0.474089310 0.422293060 0.414241600 0.452189470 0.457167420 0.264882060 0.343750590 0.372746480 0.445050800 0.414702580 0.387659800 0.524589740 0.314501600 0.476197640 0.559784620 0.362096850 0.490087690 0.614690240 0.494797520 0.569225750 0.321934430 0.476867390 0.576565680 0.426230810 0.640581670 0.640550370 0.559084780 0.678797470 0.620251600 0.473578060 0.615272240 0.625856370 0.306632660 0.548483050 0.571502630 0.559799420 0.527495900 0.544200440 0.456638470 0.533848800 0.631278160 0.476473520 0.594022320 0.826542780 0.456502380 0.596837290 0.781634990 0.558839000 0.562705840 0.751959900 0.470697620 0.646090900 0.752306530 0.292736730 0.690327510 0.802061280 0.501449930 0.647089820 0.417520070 0.337751180 0.674734300 0.402211200 0.489324400 0.528892990 0.289184610 0.396997800 0.562485030 0.364050830 0.284537850 0.528383780 0.416454070 0.565499770 0.548346130 0.297629180 0.570924690 0.607327400 0.434479900 0.661102420 0.627827350 0.356659360 0.659259260 0.630284410 0.269533090 0.282596680 0.615214810 0.220733660 0.368002600 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) 0.21546231 0.52680887 0.32665134 0.26744249 0.39664886 0.27781033 0.13722677 0.45557992 0.22790637 0.64475394 0.63898781 0.48596146 0.54896399 0.58137663 0.48856514 0.59478715 0.77613648 0.48587660 0.26941123 0.48982554 0.28485495 0.16877081 0.53528087 0.24564274 0.36090386 0.53899841 0.36092990 0.44956833 0.47441322 0.36107230 0.37516312 0.42201550 0.48550516 0.60538963 0.57523486 0.43850553 0.64239702 0.72566416 0.44119016 0.63548229 0.42245083 0.43439246 0.57076154 0.32088274 0.36402674 0.56529190 0.36703953 0.55840632 0.28200639 0.52295720 0.18704549 0.30939582 0.51014174 0.35578221 0.19328181 0.56115684 0.15140624 0.13342597 0.59639075 0.27257589 0.60283447 0.58343322 0.32842033 0.62493078 0.50052443 0.46240053 0.63808017 0.71486915 0.33066290 0.68993550 0.76701122 0.45686134 0.39565383 0.47610368 0.40251855 0.34610756 0.45969811 0.57071785 0.47078571 0.55410868 0.36626008 0.59026924 0.37048932 0.45300854 0.60084189 0.38584493 0.64607614 0.60564787 0.25848870 0.32679814 0.20386530 0.49819730 0.38512672 0.22330923 0.57762602 0.35083451 0.25647141 0.54302638 0.15630311 0.26228912 0.37367045 0.34365915 0.29916645 0.37761876 0.25104338 0.24067023 0.37953418 0.23312699 0.11071697 0.46176695 0.17785761 0.12170328 0.43782795 0.29010106 0.15965033 0.41578065 0.20429180 0.17479060 0.58421537 0.10817904 0.10505016 0.58408320 0.29865224 0.37724405 0.55899753 0.27103546 0.35973299 0.59785146 0.42193179 0.47408931 0.42229306 0.41424160 0.45218947 0.45716742 0.26488206 0.34375059 0.37274648 0.44505080 0.41470258 0.38765980 0.52458974 0.31450160 0.47619764 0.55978462 0.36209685 0.49008769 0.61469024 0.49479752 0.56922575 0.32193443 0.47686739 0.57656568 0.42623081 0.64058167 0.64055037 0.55908478 0.67879747 0.62025160 0.47357806 0.61527224 0.62585637 0.30663266 0.54848305 0.57150263 0.55979942 0.52749590 0.54420044 0.45663847 0.53384880 0.63127816 0.47647352 0.59402232 0.82654278 0.45650238 0.59683729 0.78163499 0.55883900 0.56270584 0.75195990 0.47069762 0.64609090 0.75230653 0.29273673 0.69032751 0.80206128 0.50144993 0.64708982 0.41752007 0.33775118 0.67473430 0.40221120 0.48932440 0.52889299 0.28918461 0.39699780 0.56248503 0.36405083 0.28453785 0.52838378 0.41645407 0.56549977 0.54834613 0.29762918 0.57092469 0.60732740 0.43447990 0.66110242 0.62782735 0.35665936 0.65925926 0.63028441 0.26953309 0.28259668 0.61521481 0.22073366 0.36800260 position of ions in cartesian coordinates (Angst): 6.46386930 10.53617740 4.89977010 8.02327470 7.93297720 4.16715495 4.11680310 9.11159840 3.41859555 19.34261820 12.77975620 7.28942190 16.46891970 11.62753260 7.32847710 17.84361450 15.52272960 7.28814900 8.08233690 9.79651080 4.27282425 5.06312430 10.70561740 3.68464110 10.82711580 10.77996820 5.41394850 13.48704990 9.48826440 5.41608450 11.25489360 8.44031000 7.28257740 18.16168890 11.50469720 6.57758295 19.27191060 14.51328320 6.61785240 19.06446870 8.44901660 6.51588690 17.12284620 6.41765480 5.46040110 16.95875700 7.34079060 8.37609480 8.46019170 10.45914400 2.80568235 9.28187460 10.20283480 5.33673315 5.79845430 11.22313680 2.27109360 4.00277910 11.92781500 4.08863835 18.08503410 11.66866440 4.92630495 18.74792340 10.01048860 6.93600795 19.14240510 14.29738300 4.95994350 20.69806500 15.34022440 6.85292010 11.86961490 9.52207360 6.03777825 10.38322680 9.19396220 8.56076775 14.12357130 11.08217360 5.49390120 17.70807720 7.40978640 6.79512810 18.02525670 7.71689860 9.69114210 18.16943610 5.16977400 4.90197210 6.11595900 9.96394600 5.77690080 6.69927690 11.55252040 5.26251765 7.69414230 10.86052760 2.34454665 7.86867360 7.47340900 5.15488725 8.97499350 7.55237520 3.76565070 7.22010690 7.59068360 3.49690485 3.32150910 9.23533900 2.66786415 3.65109840 8.75655900 4.35151590 4.78950990 8.31561300 3.06437700 5.24371800 11.68430740 1.62268560 3.15150480 11.68166400 4.47978360 11.31732150 11.17995060 4.06553190 10.79198970 11.95702920 6.32897685 14.22267930 8.44586120 6.21362400 13.56568410 9.14334840 3.97323090 10.31251770 7.45492960 6.67576200 12.44107740 7.75319600 7.86884610 9.43504800 9.52395280 8.39676930 10.86290550 9.80175380 9.22035360 14.84392560 11.38451500 4.82901645 14.30602170 11.53131360 6.39346215 19.21745010 12.81100740 8.38627170 20.36392410 12.40503200 7.10367090 18.45816720 12.51712740 4.59948990 16.45449150 11.43005260 8.39699130 15.82487700 10.88400880 6.84957705 16.01546400 12.62556320 7.14710280 17.82066960 16.53085560 6.84753570 17.90511870 15.63269980 8.38258500 16.88117520 15.03919800 7.06046430 19.38272700 15.04613060 4.39105095 20.70982530 16.04122560 7.52174895 19.41269460 8.35040140 5.06626770 20.24202900 8.04422400 7.33986600 15.86678970 5.78369220 5.95496700 16.87455090 7.28101660 4.26806775 15.85151340 8.32908140 8.48249655 16.45038390 5.95258360 8.56387035 18.21982200 8.68959800 9.91653630 18.83482050 7.13318720 9.88888890 18.90853230 5.39066180 4.23895020 18.45644430 4.41467320 5.52003900 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2391 Maximum index for augmentation-charges 1425 (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) : 0.1451186E+04 (-0.4422320E+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 = 14858.16033690 -Hartree energ DENC = -20374.33712674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27026209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00608029 eigenvalues EBANDS = -1102.75162485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.18571930 eV energy without entropy = 1451.19179959 energy(sigma->0) = 1451.18774606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223289E+04 (-0.1147300E+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 = 14858.16033690 -Hartree energ DENC = -20374.33712674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27026209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05399395 eigenvalues EBANDS = -2326.10031042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.89710797 eV energy without entropy = 227.84311402 energy(sigma->0) = 227.87910998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5931503E+03 (-0.5898370E+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 = 14858.16033690 -Hartree energ DENC = -20374.33712674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27026209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03480700 eigenvalues EBANDS = -2919.23146064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.25322920 eV energy without entropy = -365.28803620 energy(sigma->0) = -365.26483153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6785091E+02 (-0.6760301E+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 = 14858.16033690 -Hartree energ DENC = -20374.33712674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27026209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03997466 eigenvalues EBANDS = -2987.08753870 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10413960 eV energy without entropy = -433.14411426 energy(sigma->0) = -433.11746449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1492073E+01 (-0.1489446E+01) number of electron 184.0000056 magnetization augmentation part 8.2857426 magnetization Broyden mixing: rms(total) = 0.42638E+01 rms(broyden)= 0.42614E+01 rms(prec ) = 0.44235E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -20374.33712674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27026209 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04027095 eigenvalues EBANDS = -2988.57990830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.59621291 eV energy without entropy = -434.63648386 energy(sigma->0) = -434.60963656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4580138E+02 (-0.1481858E+02) number of electron 184.0000039 magnetization augmentation part 6.3890675 magnetization Broyden mixing: rms(total) = 0.20806E+01 rms(broyden)= 0.20798E+01 rms(prec ) = 0.21189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -20802.44298028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.50488227 PAW double counting = 10131.12504241 -9985.63632569 entropy T*S EENTRO = 0.05371506 eigenvalues EBANDS = -2534.80120854 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.79483227 eV energy without entropy = -388.84854733 energy(sigma->0) = -388.81273729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3440130E+01 (-0.1327081E+01) number of electron 184.0000039 magnetization augmentation part 6.1005362 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2866 1.2866 1.2866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -20945.29008327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.65517756 PAW double counting = 15032.91637018 -14888.14791897 entropy T*S EENTRO = 0.03988362 eigenvalues EBANDS = -2395.93017431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.35470269 eV energy without entropy = -385.39458631 energy(sigma->0) = -385.36799723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1436180E+01 (-0.2510397E+00) number of electron 184.0000040 magnetization augmentation part 6.1949842 magnetization Broyden mixing: rms(total) = 0.43979E+00 rms(broyden)= 0.43971E+00 rms(prec ) = 0.45936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 2.2321 1.0657 1.0657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21019.22884921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.63915616 PAW double counting = 17266.45291408 -17121.90080639 entropy T*S EENTRO = 0.03899377 eigenvalues EBANDS = -2324.32197351 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.91852260 eV energy without entropy = -383.95751637 energy(sigma->0) = -383.93152052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5576190E+00 (-0.1241290E+00) number of electron 184.0000040 magnetization augmentation part 6.1699804 magnetization Broyden mixing: rms(total) = 0.12727E+00 rms(broyden)= 0.12714E+00 rms(prec ) = 0.14646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3262 2.2851 1.1180 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21100.36413270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65422319 PAW double counting = 18917.75634492 -18773.50201650 entropy T*S EENTRO = 0.03509744 eigenvalues EBANDS = -2246.34246247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36090363 eV energy without entropy = -383.39600107 energy(sigma->0) = -383.37260277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6793851E-01 (-0.2867175E-01) number of electron 184.0000040 magnetization augmentation part 6.1588350 magnetization Broyden mixing: rms(total) = 0.88115E-01 rms(broyden)= 0.88014E-01 rms(prec ) = 0.10443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 2.2879 1.2031 0.9115 0.8866 0.8866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21121.07178155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25133102 PAW double counting = 19032.20058128 -18887.92427298 entropy T*S EENTRO = 0.04050359 eigenvalues EBANDS = -2226.19136897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29296511 eV energy without entropy = -383.33346870 energy(sigma->0) = -383.30646631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3172330E-01 (-0.4977778E-02) number of electron 184.0000040 magnetization augmentation part 6.1545206 magnetization Broyden mixing: rms(total) = 0.67532E-01 rms(broyden)= 0.67461E-01 rms(prec ) = 0.83322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2206 2.2285 1.4050 1.1194 1.1194 0.9023 0.5490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21132.22165995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48075942 PAW double counting = 19044.69439826 -18900.38386687 entropy T*S EENTRO = 0.04730329 eigenvalues EBANDS = -2215.28021846 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26124182 eV energy without entropy = -383.30854510 energy(sigma->0) = -383.27700958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2305722E-01 (-0.3147542E-02) number of electron 184.0000040 magnetization augmentation part 6.1567876 magnetization Broyden mixing: rms(total) = 0.59087E-01 rms(broyden)= 0.58961E-01 rms(prec ) = 0.73121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2134 2.1199 2.1199 1.1246 1.1246 0.8068 0.8068 0.3913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21146.72654498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71029229 PAW double counting = 19025.22150267 -18880.86084849 entropy T*S EENTRO = 0.05329457 eigenvalues EBANDS = -2201.03792316 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23818460 eV energy without entropy = -383.29147917 energy(sigma->0) = -383.25594946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6243121E-02 (-0.6674913E-02) number of electron 184.0000040 magnetization augmentation part 6.1527175 magnetization Broyden mixing: rms(total) = 0.98803E-01 rms(broyden)= 0.98526E-01 rms(prec ) = 0.11067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 2.2545 2.2545 1.0650 1.0650 0.9172 0.9172 0.4573 0.2478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21161.46559888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.96059792 PAW double counting = 19011.15778730 -18866.75895203 entropy T*S EENTRO = 0.05044566 eigenvalues EBANDS = -2186.57826394 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23194148 eV energy without entropy = -383.28238714 energy(sigma->0) = -383.24875670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.8775888E-02 (-0.1321128E-01) number of electron 184.0000040 magnetization augmentation part 6.1516462 magnetization Broyden mixing: rms(total) = 0.67057E-01 rms(broyden)= 0.66740E-01 rms(prec ) = 0.77619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 2.2600 2.2600 1.0356 1.0356 1.0321 1.0321 0.4839 0.2557 0.2557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21167.46060340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05585506 PAW double counting = 19006.09342278 -18861.68542834 entropy T*S EENTRO = 0.05344568 eigenvalues EBANDS = -2180.68189987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22316559 eV energy without entropy = -383.27661127 energy(sigma->0) = -383.24098082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3665947E-02 (-0.4033541E-02) number of electron 184.0000040 magnetization augmentation part 6.1502394 magnetization Broyden mixing: rms(total) = 0.34440E-01 rms(broyden)= 0.34239E-01 rms(prec ) = 0.44085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 2.6768 2.6768 1.0658 1.0658 1.0762 1.0762 0.8756 0.3310 0.2823 0.2823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21171.88080849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12947737 PAW double counting = 19008.63213953 -18864.22098056 entropy T*S EENTRO = 0.04973867 eigenvalues EBANDS = -2176.33110867 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21949964 eV energy without entropy = -383.26923831 energy(sigma->0) = -383.23607920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1367958E-02 (-0.1825332E-02) number of electron 184.0000040 magnetization augmentation part 6.1490360 magnetization Broyden mixing: rms(total) = 0.25824E-01 rms(broyden)= 0.25707E-01 rms(prec ) = 0.31680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1514 3.0371 2.5651 1.1946 1.1946 0.9581 0.9581 0.9443 0.9443 0.3202 0.2747 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21187.57869654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33855254 PAW double counting = 18989.09763080 -18844.65904400 entropy T*S EENTRO = 0.04997711 eigenvalues EBANDS = -2160.87133003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22086760 eV energy without entropy = -383.27084472 energy(sigma->0) = -383.23752664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6599527E-02 (-0.5573046E-03) number of electron 184.0000040 magnetization augmentation part 6.1485364 magnetization Broyden mixing: rms(total) = 0.16421E-01 rms(broyden)= 0.16385E-01 rms(prec ) = 0.21619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2029 3.5690 2.4887 1.3581 1.3581 1.0975 1.0975 1.0316 0.7814 0.7814 0.3183 0.2764 0.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21194.67978609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39704752 PAW double counting = 18975.26656008 -18830.82158996 entropy T*S EENTRO = 0.04914884 eigenvalues EBANDS = -2153.84089003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22746713 eV energy without entropy = -383.27661597 energy(sigma->0) = -383.24385008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1064272E-01 (-0.3003502E-03) number of electron 184.0000040 magnetization augmentation part 6.1487439 magnetization Broyden mixing: rms(total) = 0.14564E-01 rms(broyden)= 0.14551E-01 rms(prec ) = 0.17511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 4.1866 2.4939 1.6516 1.2076 1.2076 1.1278 1.1278 0.8590 0.8210 0.8210 0.3178 0.2760 0.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21203.36692789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45600777 PAW double counting = 18964.43372731 -18819.98230364 entropy T*S EENTRO = 0.04971326 eigenvalues EBANDS = -2145.23036916 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23810985 eV energy without entropy = -383.28782311 energy(sigma->0) = -383.25468094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7866711E-02 (-0.2012414E-03) number of electron 184.0000040 magnetization augmentation part 6.1488272 magnetization Broyden mixing: rms(total) = 0.90500E-02 rms(broyden)= 0.90414E-02 rms(prec ) = 0.10854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3409 5.0420 2.4748 2.0505 1.3216 1.3216 1.0330 1.0330 1.0597 0.8901 0.8901 0.7868 0.3179 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21208.72274965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48601070 PAW double counting = 18958.86993514 -18814.41617161 entropy T*S EENTRO = 0.05005415 eigenvalues EBANDS = -2139.91509779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24597656 eV energy without entropy = -383.29603071 energy(sigma->0) = -383.26266128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.8790595E-02 (-0.1105656E-03) number of electron 184.0000040 magnetization augmentation part 6.1475106 magnetization Broyden mixing: rms(total) = 0.67338E-02 rms(broyden)= 0.67012E-02 rms(prec ) = 0.77076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 5.8179 2.7020 2.5388 1.4635 1.4635 1.2101 0.9324 0.9324 0.9259 0.9259 0.8531 0.8531 0.3179 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21212.33039845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49950502 PAW double counting = 18960.78034879 -18816.32693991 entropy T*S EENTRO = 0.05022692 eigenvalues EBANDS = -2136.32955201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25476716 eV energy without entropy = -383.30499407 energy(sigma->0) = -383.27150946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6715374E-02 (-0.3788599E-04) number of electron 184.0000040 magnetization augmentation part 6.1478334 magnetization Broyden mixing: rms(total) = 0.51557E-02 rms(broyden)= 0.51524E-02 rms(prec ) = 0.57741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 6.2522 3.0153 2.4758 1.5374 1.5374 0.9385 0.9385 1.1029 1.1029 1.0937 0.8044 0.8044 0.7621 0.3179 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21213.86175884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49282798 PAW double counting = 18965.94806024 -18821.49426802 entropy T*S EENTRO = 0.05017458 eigenvalues EBANDS = -2134.79856097 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26148253 eV energy without entropy = -383.31165711 energy(sigma->0) = -383.27820739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3385020E-02 (-0.1433262E-04) number of electron 184.0000040 magnetization augmentation part 6.1477920 magnetization Broyden mixing: rms(total) = 0.38606E-02 rms(broyden)= 0.38600E-02 rms(prec ) = 0.43422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 6.8733 3.3113 2.2955 1.6914 1.4739 1.4739 1.1398 1.1398 1.0012 1.0012 0.8483 0.8483 0.8407 0.8407 0.3179 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21214.42515038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48955137 PAW double counting = 18967.97297343 -18823.51942109 entropy T*S EENTRO = 0.05012965 eigenvalues EBANDS = -2134.23499303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26486755 eV energy without entropy = -383.31499720 energy(sigma->0) = -383.28157743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2990371E-02 (-0.1501710E-04) number of electron 184.0000040 magnetization augmentation part 6.1478842 magnetization Broyden mixing: rms(total) = 0.16063E-02 rms(broyden)= 0.15908E-02 rms(prec ) = 0.19031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 7.3731 3.5101 2.1407 2.1407 2.0769 1.2054 1.2054 1.1098 1.1098 0.9678 0.9678 0.8452 0.8452 0.8989 0.8343 0.3179 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21214.81131675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48244748 PAW double counting = 18968.82183806 -18824.36752644 entropy T*S EENTRO = 0.04998459 eigenvalues EBANDS = -2133.84532735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26785792 eV energy without entropy = -383.31784251 energy(sigma->0) = -383.28451945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1841580E-02 (-0.8888150E-05) number of electron 184.0000040 magnetization augmentation part 6.1479734 magnetization Broyden mixing: rms(total) = 0.14541E-02 rms(broyden)= 0.14495E-02 rms(prec ) = 0.16246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6004 7.6661 3.8855 2.5514 2.5514 1.6166 1.6166 1.0492 1.0492 0.9989 0.9989 1.0766 1.0766 0.8364 0.8364 0.9044 0.8239 0.3179 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.03301617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48021082 PAW double counting = 18969.45520055 -18825.00076907 entropy T*S EENTRO = 0.05000654 eigenvalues EBANDS = -2133.62337466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26969950 eV energy without entropy = -383.31970604 energy(sigma->0) = -383.28636834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.8555119E-03 (-0.2961915E-05) number of electron 184.0000040 magnetization augmentation part 6.1479430 magnetization Broyden mixing: rms(total) = 0.96858E-03 rms(broyden)= 0.96810E-03 rms(prec ) = 0.10877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6308 7.9517 4.4532 2.5158 2.5158 1.7817 1.7817 1.1685 1.1685 0.9547 0.9547 1.0924 1.0494 1.0494 0.8165 0.8165 0.8379 0.8379 0.2761 0.2761 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.10902113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47881603 PAW double counting = 18969.59369358 -18825.13933735 entropy T*S EENTRO = 0.05002354 eigenvalues EBANDS = -2133.54677218 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27055501 eV energy without entropy = -383.32057855 energy(sigma->0) = -383.28722953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3360013E-03 (-0.9673832E-06) number of electron 184.0000040 magnetization augmentation part 6.1478733 magnetization Broyden mixing: rms(total) = 0.61865E-03 rms(broyden)= 0.61731E-03 rms(prec ) = 0.69774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 8.2652 5.0283 2.6866 2.6866 1.9591 1.9591 1.2336 1.2336 0.9867 0.9867 1.0385 1.0385 1.0528 1.0528 0.8388 0.8388 0.8626 0.8626 0.3179 0.2761 0.2761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.14575064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47856668 PAW double counting = 18969.82553885 -18825.37136749 entropy T*S EENTRO = 0.04998416 eigenvalues EBANDS = -2133.50990508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27089101 eV energy without entropy = -383.32087518 energy(sigma->0) = -383.28755240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2944052E-03 (-0.1445170E-05) number of electron 184.0000040 magnetization augmentation part 6.1478232 magnetization Broyden mixing: rms(total) = 0.40405E-03 rms(broyden)= 0.40282E-03 rms(prec ) = 0.45544E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6682 8.3354 5.2057 2.7425 2.7425 1.9060 1.9060 1.3579 1.3579 1.1184 1.1184 0.9780 0.9780 0.8434 0.8434 0.8790 0.8790 0.9057 0.8771 0.8567 0.2761 0.2761 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.17252781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47839043 PAW double counting = 18969.33820699 -18824.88411284 entropy T*S EENTRO = 0.04999456 eigenvalues EBANDS = -2133.48317925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27118542 eV energy without entropy = -383.32117998 energy(sigma->0) = -383.28785027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.6417768E-04 (-0.2404648E-06) number of electron 184.0000040 magnetization augmentation part 6.1478123 magnetization Broyden mixing: rms(total) = 0.37141E-03 rms(broyden)= 0.37077E-03 rms(prec ) = 0.41236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6689 8.3724 5.2425 2.7877 2.7877 1.8727 1.8727 1.6636 1.2704 1.2704 1.1761 1.1761 0.9722 0.9722 0.9029 0.9029 0.8367 0.8367 0.8908 0.8908 0.8167 0.2761 0.2761 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.18038434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47827021 PAW double counting = 18969.21220522 -18824.75811490 entropy T*S EENTRO = 0.05001095 eigenvalues EBANDS = -2133.47527924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27124960 eV energy without entropy = -383.32126055 energy(sigma->0) = -383.28791991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.5771304E-04 (-0.1515940E-06) number of electron 184.0000040 magnetization augmentation part 6.1478311 magnetization Broyden mixing: rms(total) = 0.29555E-03 rms(broyden)= 0.29551E-03 rms(prec ) = 0.33049E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6877 8.5166 5.6923 2.7604 2.5597 2.1980 2.1980 1.5074 1.5074 1.2197 1.1256 1.1256 1.0144 1.0144 0.9180 0.9180 0.9992 0.9992 0.8389 0.8389 0.8421 0.8421 0.2761 0.2761 0.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.18665541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47808093 PAW double counting = 18969.03994284 -18824.58583411 entropy T*S EENTRO = 0.05001050 eigenvalues EBANDS = -2133.46889455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27130731 eV energy without entropy = -383.32131781 energy(sigma->0) = -383.28797748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3141882E-04 (-0.1003798E-06) number of electron 184.0000040 magnetization augmentation part 6.1478389 magnetization Broyden mixing: rms(total) = 0.16613E-03 rms(broyden)= 0.16576E-03 rms(prec ) = 0.18662E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6846 8.5068 5.7216 2.6597 2.6597 2.2862 2.2862 1.6870 1.6870 0.2761 0.2761 0.3179 1.1878 1.1878 1.0233 1.0233 0.9545 0.9545 1.0836 1.0836 1.0761 0.8377 0.8377 0.8520 0.8520 0.7976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.19269895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47808849 PAW double counting = 18969.11189137 -18824.65780804 entropy T*S EENTRO = 0.05001016 eigenvalues EBANDS = -2133.46286426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27133873 eV energy without entropy = -383.32134888 energy(sigma->0) = -383.28800878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1950485E-04 (-0.6425430E-07) number of electron 184.0000040 magnetization augmentation part 6.1478381 magnetization Broyden mixing: rms(total) = 0.13721E-03 rms(broyden)= 0.13667E-03 rms(prec ) = 0.15453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7730 8.7708 6.2159 3.9082 2.5714 2.5714 2.5905 1.5426 1.5426 1.5361 1.5361 0.2761 0.2761 0.3179 0.9847 0.9847 0.9440 0.9440 1.1232 1.1232 0.8390 0.8390 1.0895 0.9874 0.8794 0.8794 0.8242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.19842614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47818420 PAW double counting = 18969.13149038 -18824.67739621 entropy T*S EENTRO = 0.05001077 eigenvalues EBANDS = -2133.45726373 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27135823 eV energy without entropy = -383.32136900 energy(sigma->0) = -383.28802849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2655236E-04 (-0.1052741E-06) number of electron 184.0000040 magnetization augmentation part 6.1478356 magnetization Broyden mixing: rms(total) = 0.73469E-04 rms(broyden)= 0.73093E-04 rms(prec ) = 0.78891E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7479 8.8401 6.5494 4.1820 2.5093 2.3962 2.0980 2.0980 1.5421 1.5421 0.2761 0.2761 0.3179 1.2729 1.2729 0.9937 0.9937 0.9373 0.9373 1.0462 1.0462 1.0705 0.8370 0.8370 0.8576 0.8576 0.8035 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.20694721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47824730 PAW double counting = 18969.05753348 -18824.60342288 entropy T*S EENTRO = 0.05000511 eigenvalues EBANDS = -2133.44884309 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27138479 eV energy without entropy = -383.32138990 energy(sigma->0) = -383.28805316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1362056E-05 (-0.2186271E-07) number of electron 184.0000040 magnetization augmentation part 6.1478356 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.16033690 -Hartree energ DENC = -21215.20807791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47825039 PAW double counting = 18969.04481570 -18824.59071145 entropy T*S EENTRO = 0.05000706 eigenvalues EBANDS = -2133.44771244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27138615 eV energy without entropy = -383.32139321 energy(sigma->0) = -383.28805517 -------------------------------------------------------------------------------------------------------- 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 -57.5760 2 -57.4154 3 -57.9608 4 -57.6486 5 -57.5490 6 -58.0299 7 -93.0591 8 -93.5145 9 -93.0425 10 -92.7590 11 -92.7509 12 -93.1847 13 -93.5849 14 -93.1297 15 -92.8162 16 -92.7808 17 -79.3578 18 -79.7002 19 -80.4248 20 -80.2388 21 -79.5389 22 -79.8078 23 -80.5078 24 -80.3125 25 -71.9677 26 -72.1855 27 -72.2725 28 -71.9234 29 -72.1459 30 -72.2943 31 -41.6927 32 -41.5997 33 -43.4046 34 -41.2106 35 -41.1659 36 -41.2726 37 -41.7599 38 -41.7932 39 -41.7266 40 -44.7506 41 -44.6871 42 -39.7396 43 -39.7269 44 -39.6860 45 -39.7707 46 -39.6931 47 -39.7658 48 -42.8933 49 -42.9147 50 -42.8673 51 -43.0034 52 -41.7711 53 -41.6910 54 -43.5386 55 -41.5364 56 -41.4909 57 -41.5049 58 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-5.8845 2.00000 89 -5.3780 2.06104 90 -5.3567 2.04015 91 -5.3365 2.00590 92 -5.2980 1.89291 93 -0.8345 -0.00000 94 -0.7570 -0.00000 95 -0.3796 -0.00000 96 -0.2897 -0.00000 97 -0.1871 -0.00000 98 -0.1072 -0.00000 99 -0.0399 -0.00000 100 0.0076 -0.00000 101 0.1567 -0.00000 102 0.2621 0.00000 103 0.2863 0.00000 104 0.3487 0.00000 105 0.3890 0.00000 106 0.4137 0.00000 107 0.5278 0.00000 108 0.5531 0.00000 109 0.5793 0.00000 110 0.6215 0.00000 111 0.6690 0.00000 112 0.6791 0.00000 113 0.6878 0.00000 114 0.7122 0.00000 115 0.7524 0.00000 116 0.7917 0.00000 117 0.8120 0.00000 118 0.8269 0.00000 119 0.8518 0.00000 120 0.8651 0.00000 121 0.9161 0.00000 122 0.9249 0.00000 123 0.9508 0.00000 124 1.0596 0.00000 125 1.0813 0.00000 126 1.0857 0.00000 127 1.0990 0.00000 128 1.1288 0.00000 129 1.1570 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.652 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639 total augmentation occupancy for first ion, spin component: 1 7.241 -3.066 0.102 0.204 -0.039 0.015 0.032 -0.006 -3.066 1.326 -0.076 -0.160 0.037 -0.008 -0.018 0.004 0.102 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4946.31333 4293.05679 5618.77745 688.35432 -459.92684 1307.00890 Hartree 6902.72695 6431.59317 7880.88960 587.28150 -389.00231 1256.62428 E(xc) -723.97258 -724.37656 -724.13552 0.28017 -0.29730 0.03912 Local -13839.52646-12714.12845-15468.11887 -1268.07408 827.17370 -2565.70009 n-local -64.97794 -62.71694 -64.76907 -0.33689 -0.25926 -2.24760 augment 10.89749 10.18413 10.08047 -0.33812 1.45175 0.00240 Kinetic 2746.91342 2742.94390 2724.03795 -6.64568 21.14009 4.88779 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.8630372 -10.6812132 -10.4752377 0.5212248 0.2798288 0.6148043 in kB -1.5777953 -1.9014664 -1.8647987 0.0927883 0.0498150 0.1094473 external PRESSURE = -1.7813535 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.309E+02 -.107E+03 -.996E+02 0.295E+02 0.103E+03 -.115E+01 0.136E+01 0.329E+01 0.539E-05 -.329E-04 0.454E-04 0.599E+02 0.183E+03 0.281E+02 -.596E+02 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-.296E+02 -.576E+02 -.559E+02 0.310E+02 0.644E+02 0.576E+02 -.130E+01 -.686E+01 -.167E+01 0.114E-05 -.218E-05 -.215E-04 -.768E+02 0.577E+02 -.452E+02 0.824E+02 -.619E+02 0.467E+02 -.565E+01 0.415E+01 -.148E+01 0.161E-05 0.707E-05 -.341E-04 -.712E+02 0.122E+02 0.651E+02 0.764E+02 -.106E+02 -.699E+02 -.516E+01 -.153E+01 0.477E+01 0.104E-04 0.305E-04 0.180E-04 -.360E+02 0.839E+02 -.329E+02 0.379E+02 -.893E+02 0.372E+02 -.196E+01 0.539E+01 -.432E+01 0.129E-05 0.306E-04 0.204E-04 ----------------------------------------------------------------------------------------------- 0.389E+02 -.599E+02 -.318E+02 -.327E-12 0.142E-13 -.462E-12 -.389E+02 0.598E+02 0.318E+02 0.835E-03 -.155E-02 0.681E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46387 10.53618 4.89977 0.009836 -0.005296 -0.011702 8.02327 7.93298 4.16715 0.011000 -0.005791 0.006131 4.11680 9.11160 3.41860 0.006888 -0.009527 -0.000968 19.34262 12.77976 7.28942 0.055959 0.063432 0.031051 16.46892 11.62753 7.32848 -0.039760 0.400139 -0.174582 17.84361 15.52273 7.28815 -0.004618 -0.022033 0.008209 8.08234 9.79651 4.27282 -0.001574 0.007033 -0.006066 5.06312 10.70562 3.68464 0.000342 -0.003094 0.002968 10.82712 10.77997 5.41395 -0.023554 0.019600 -0.021552 13.48705 9.48826 5.41608 0.069136 -0.252188 0.006633 11.25489 8.44031 7.28258 0.055218 -0.067241 -0.049986 18.16169 11.50470 6.57758 0.179658 0.041952 -0.130077 19.27191 14.51328 6.61785 -0.049534 -0.030100 -0.028344 19.06447 8.44902 6.51589 0.075284 0.113166 0.098312 17.12285 6.41765 5.46040 -0.064208 0.186623 0.084271 16.95876 7.34079 8.37609 0.241419 0.048142 0.404517 8.46019 10.45914 2.80568 0.004025 -0.022129 0.003326 9.28187 10.20283 5.33673 0.002354 0.002799 -0.001838 5.79845 11.22314 2.27109 0.009395 0.001995 0.009475 4.00278 11.92781 4.08864 0.013690 -0.003238 -0.001358 18.08503 11.66866 4.92630 -0.025403 0.063333 0.121516 18.74792 10.01049 6.93601 0.052418 -0.125983 -0.022638 19.14241 14.29738 4.95994 0.022689 0.009260 0.005510 20.69806 15.34022 6.85292 0.033360 0.022637 0.003483 11.86961 9.52207 6.03778 -0.210674 -0.028025 0.075703 10.38323 9.19396 8.56077 -0.043809 0.027482 0.034445 14.12357 11.08217 5.49390 0.120097 0.454113 -0.174746 17.70808 7.40979 6.79513 -0.059534 -0.133465 -0.271850 18.02526 7.71690 9.69114 -0.184343 -0.056482 -0.189813 18.16944 5.16977 4.90197 0.073981 -0.079258 -0.041817 6.11596 9.96395 5.77690 -0.003677 -0.001678 0.001659 6.69928 11.55252 5.26252 0.002291 0.007167 -0.003418 7.69414 10.86053 2.34455 -0.007881 0.005331 -0.008981 7.86867 7.47341 5.15489 -0.001425 -0.004602 0.001409 8.97499 7.55238 3.76565 -0.004262 -0.001432 0.004111 7.22011 7.59068 3.49690 -0.003361 0.002603 -0.000418 3.32151 9.23534 2.66786 -0.005852 0.002765 -0.004506 3.65110 8.75656 4.35152 -0.002081 0.003868 -0.001581 4.78951 8.31561 3.06438 -0.007700 0.001012 0.000914 5.24372 11.68431 1.62269 -0.010985 0.008514 -0.008750 3.15150 11.68166 4.47978 -0.018056 -0.012127 0.011040 11.31732 11.17995 4.06553 -0.000953 0.001302 0.001491 10.79199 11.95703 6.32898 0.004963 0.003222 0.010149 14.22268 8.44586 6.21362 -0.041287 0.089780 -0.067247 13.56568 9.14335 3.97323 -0.024748 -0.085560 -0.131168 10.31252 7.45493 6.67576 0.009897 0.018863 0.005843 12.44108 7.75320 7.86885 -0.015598 0.013920 -0.008977 9.43505 9.52395 8.39677 -0.010434 -0.000361 -0.003574 10.86291 9.80175 9.22035 0.006378 0.012545 0.015473 14.84393 11.38452 4.82902 -0.240824 -0.149056 0.072905 14.30602 11.53131 6.39346 -0.358499 -0.074706 -0.261523 19.21745 12.81101 8.38627 0.005096 -0.003539 -0.024919 20.36392 12.40503 7.10367 0.044399 0.009225 -0.002994 18.45817 12.51713 4.59949 -0.039772 -0.070312 0.035160 16.45449 11.43005 8.39699 0.102223 -0.007659 0.449122 15.82488 10.88401 6.84958 0.209507 -0.166894 0.082324 16.01546 12.62556 7.14710 0.165961 -0.221940 0.092069 17.82067 16.53086 6.84754 -0.000698 0.014297 -0.006341 17.90512 15.63270 8.38258 -0.000133 0.003118 -0.007054 16.88118 15.03920 7.06046 0.010607 0.009376 0.003157 19.38273 15.04613 4.39105 -0.001599 -0.010961 0.003163 20.70983 16.04123 7.52175 -0.000141 0.007332 0.004364 19.41269 8.35040 5.06627 -0.010232 -0.003096 -0.016031 20.24203 8.04422 7.33987 -0.015586 0.012780 -0.021683 15.86679 5.78369 5.95497 0.015119 0.000503 0.003014 16.87455 7.28102 4.26807 0.013325 -0.025036 0.039540 15.85151 8.32908 8.48250 -0.061917 0.037172 0.008068 16.45038 5.95258 8.56387 -0.020351 -0.020879 -0.014868 18.21982 8.68960 9.91654 0.004622 -0.023908 -0.005947 18.83482 7.13319 9.88889 -0.007738 0.019461 -0.008060 18.90853 5.39066 4.23895 -0.005175 0.004295 -0.009493 18.45644 4.41467 5.52004 -0.003163 -0.022559 0.004346 ----------------------------------------------------------------------------------- total drift: 0.004429 -0.045616 -0.009184 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2713861471 eV energy without entropy= -383.3213932077 energy(sigma->0) = -383.28805517 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.491 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 1.495 0.013 2.180 5 0.675 1.517 0.017 2.210 6 0.671 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.318 1.948 9 0.677 0.961 0.266 1.905 10 0.680 0.993 0.245 1.917 11 0.679 0.981 0.236 1.896 12 0.666 0.964 0.337 1.968 13 0.672 0.959 0.318 1.950 14 0.674 0.965 0.274 1.913 15 0.679 0.980 0.235 1.894 16 0.680 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.945 0.010 4.199 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.198 0.006 3.178 26 0.963 2.237 0.014 3.214 27 0.967 2.233 0.014 3.214 28 0.975 2.198 0.006 3.178 29 0.961 2.234 0.014 3.209 30 0.964 2.236 0.014 3.214 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 0.150 0.001 0.000 0.151 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.152 47 0.151 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 0.158 0.004 0.000 0.162 51 0.160 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.164 0.002 0.000 0.167 56 0.162 0.002 0.000 0.165 57 0.160 0.002 0.000 0.163 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 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.11 55.80 3.04 91.94 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 721.120 User time (sec): 648.753 System time (sec): 72.366 Elapsed time (sec): 722.775 Maximum memory used (kb): 1304320. Average memory used (kb): N/A Minor page faults: 313951 Major page faults: 0 Voluntary context switches: 12670