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 02:47:53 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.643 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.548 0.583 0.487- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.364- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.378 0.421 0.490- 46 1.49 47 1.49 26 1.72 25 1.75 12 0.604 0.576 0.434- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.64 28 1.74 15 0.568 0.322 0.360- 66 1.49 65 1.49 30 1.73 28 1.76 16 0.563 0.368 0.555- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.285 0.522 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.325- 54 0.98 12 1.66 22 0.622 0.501 0.458- 14 1.64 12 1.65 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.75 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.471 0.555 0.366- 50 1.02 51 1.02 10 1.73 28 0.587 0.371 0.448- 14 1.74 15 1.76 16 1.76 29 0.598 0.386 0.641- 70 1.01 69 1.01 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.256- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.114 0.461 0.182- 3 1.10 38 0.124 0.437 0.295- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.178 0.584 0.113- 19 0.97 41 0.108 0.583 0.303- 20 0.97 42 0.380 0.558 0.275- 9 1.49 43 0.363 0.597 0.426- 9 1.49 44 0.477 0.423 0.418- 10 1.50 45 0.455 0.455 0.268- 10 1.49 46 0.347 0.372 0.450- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.568 0.326- 27 1.02 51 0.476 0.577 0.427- 27 1.02 52 0.638 0.641 0.554- 4 1.10 53 0.677 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.547 0.573 0.559- 5 1.10 56 0.528 0.543 0.455- 5 1.10 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.753 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.49 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.566- 16 1.49 69 0.604 0.435 0.657- 29 1.01 70 0.625 0.357 0.655- 29 1.01 71 0.628 0.270 0.278- 30 1.02 72 0.612 0.221 0.363- 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) 0.218255400 0.526305830 0.331148580 0.270235040 0.396129360 0.282354290 0.140032730 0.455075730 0.232428240 0.642658780 0.639919670 0.481470440 0.547742780 0.582810650 0.486965070 0.592004290 0.776606220 0.481393490 0.272193150 0.489328380 0.289363230 0.171573290 0.534790660 0.250176270 0.363578550 0.538610790 0.365263040 0.451840930 0.473400900 0.364346750 0.377871160 0.421197670 0.490121950 0.603692810 0.576220670 0.434443730 0.639624290 0.726299670 0.436550320 0.632798820 0.422932400 0.429970990 0.567900470 0.321595810 0.359529870 0.562735820 0.367503400 0.554599570 0.284769890 0.522323600 0.191478610 0.312072930 0.509711980 0.360269890 0.196060410 0.560738320 0.155923930 0.136205500 0.595877240 0.277187800 0.599674490 0.584206910 0.324885390 0.622357080 0.500843380 0.457816120 0.635242770 0.715373050 0.326155370 0.687202680 0.767649780 0.452256430 0.397860050 0.475251320 0.407205610 0.348818110 0.459170230 0.575458070 0.470929460 0.554803240 0.366171390 0.587424000 0.370869680 0.448143400 0.598127940 0.386341600 0.641318390 0.602824070 0.258844120 0.322079370 0.206651500 0.497686950 0.389637440 0.226119710 0.577137240 0.355325940 0.259268100 0.542514900 0.160770490 0.265073490 0.373120270 0.348177680 0.301952270 0.377088400 0.255589560 0.243461090 0.379043990 0.237650080 0.113517790 0.461270570 0.182382640 0.124494540 0.437347580 0.294618550 0.162433720 0.415260360 0.208829200 0.177546010 0.583740130 0.112664900 0.107822430 0.583496440 0.303227360 0.379992790 0.558463350 0.275485830 0.362564800 0.597332290 0.426487200 0.476837240 0.422519650 0.418183810 0.454804340 0.455458230 0.267830770 0.346525670 0.372177230 0.449615600 0.417499830 0.387172170 0.529030250 0.317219040 0.475709290 0.564270480 0.364880520 0.489644930 0.619316590 0.496636900 0.567938730 0.325588100 0.475808260 0.576518100 0.426869340 0.637844340 0.641003170 0.554364610 0.676567760 0.621037630 0.469112170 0.612300310 0.626129620 0.302272350 0.546841520 0.572849390 0.558964910 0.528173910 0.543169830 0.455236950 0.531739670 0.631276950 0.472925210 0.591252190 0.827033330 0.451973330 0.594048460 0.782166520 0.554329510 0.559922330 0.752511310 0.466199750 0.643284250 0.752761060 0.288211730 0.687540800 0.802635310 0.496937740 0.644281790 0.418058070 0.333295270 0.671970270 0.402764610 0.484836210 0.526157120 0.289701480 0.392507120 0.559722280 0.364502400 0.280188260 0.525605960 0.417003420 0.561327210 0.545552880 0.298115760 0.566388380 0.604498880 0.434826160 0.656557960 0.624989880 0.357245130 0.654725520 0.627528940 0.270047720 0.277956970 0.612436540 0.221091030 0.363469540 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) 0.21825540 0.52630583 0.33114858 0.27023504 0.39612936 0.28235429 0.14003273 0.45507573 0.23242824 0.64265878 0.63991967 0.48147044 0.54774278 0.58281065 0.48696507 0.59200429 0.77660622 0.48139349 0.27219315 0.48932838 0.28936323 0.17157329 0.53479066 0.25017627 0.36357855 0.53861079 0.36526304 0.45184093 0.47340090 0.36434675 0.37787116 0.42119767 0.49012195 0.60369281 0.57622067 0.43444373 0.63962429 0.72629967 0.43655032 0.63279882 0.42293240 0.42997099 0.56790047 0.32159581 0.35952987 0.56273582 0.36750340 0.55459957 0.28476989 0.52232360 0.19147861 0.31207293 0.50971198 0.36026989 0.19606041 0.56073832 0.15592393 0.13620550 0.59587724 0.27718780 0.59967449 0.58420691 0.32488539 0.62235708 0.50084338 0.45781612 0.63524277 0.71537305 0.32615537 0.68720268 0.76764978 0.45225643 0.39786005 0.47525132 0.40720561 0.34881811 0.45917023 0.57545807 0.47092946 0.55480324 0.36617139 0.58742400 0.37086968 0.44814340 0.59812794 0.38634160 0.64131839 0.60282407 0.25884412 0.32207937 0.20665150 0.49768695 0.38963744 0.22611971 0.57713724 0.35532594 0.25926810 0.54251490 0.16077049 0.26507349 0.37312027 0.34817768 0.30195227 0.37708840 0.25558956 0.24346109 0.37904399 0.23765008 0.11351779 0.46127057 0.18238264 0.12449454 0.43734758 0.29461855 0.16243372 0.41526036 0.20882920 0.17754601 0.58374013 0.11266490 0.10782243 0.58349644 0.30322736 0.37999279 0.55846335 0.27548583 0.36256480 0.59733229 0.42648720 0.47683724 0.42251965 0.41818381 0.45480434 0.45545823 0.26783077 0.34652567 0.37217723 0.44961560 0.41749983 0.38717217 0.52903025 0.31721904 0.47570929 0.56427048 0.36488052 0.48964493 0.61931659 0.49663690 0.56793873 0.32558810 0.47580826 0.57651810 0.42686934 0.63784434 0.64100317 0.55436461 0.67656776 0.62103763 0.46911217 0.61230031 0.62612962 0.30227235 0.54684152 0.57284939 0.55896491 0.52817391 0.54316983 0.45523695 0.53173967 0.63127695 0.47292521 0.59125219 0.82703333 0.45197333 0.59404846 0.78216652 0.55432951 0.55992233 0.75251131 0.46619975 0.64328425 0.75276106 0.28821173 0.68754080 0.80263531 0.49693774 0.64428179 0.41805807 0.33329527 0.67197027 0.40276461 0.48483621 0.52615712 0.28970148 0.39250712 0.55972228 0.36450240 0.28018826 0.52560596 0.41700342 0.56132721 0.54555288 0.29811576 0.56638838 0.60449888 0.43482616 0.65655796 0.62498988 0.35724513 0.65472552 0.62752894 0.27004772 0.27795697 0.61243654 0.22109103 0.36346954 position of ions in cartesian coordinates (Angst): 6.54766200 10.52611660 4.96722870 8.10705120 7.92258720 4.23531435 4.20098190 9.10151460 3.48642360 19.27976340 12.79839340 7.22205660 16.43228340 11.65621300 7.30447605 17.76012870 15.53212440 7.22090235 8.16579450 9.78656760 4.34044845 5.14719870 10.69581320 3.75264405 10.90735650 10.77221580 5.47894560 13.55522790 9.46801800 5.46520125 11.33613480 8.42395340 7.35182925 18.11078430 11.52441340 6.51665595 19.18872870 14.52599340 6.54825480 18.98396460 8.45864800 6.44956485 17.03701410 6.43191620 5.39294805 16.88207460 7.35006800 8.31899355 8.54309670 10.44647200 2.87217915 9.36218790 10.19423960 5.40404835 5.88181230 11.21476640 2.33885895 4.08616500 11.91754480 4.15781700 17.99023470 11.68413820 4.87328085 18.67071240 10.01686760 6.86724180 19.05728310 14.30746100 4.89233055 20.61608040 15.35299560 6.78384645 11.93580150 9.50502640 6.10808415 10.46454330 9.18340460 8.63187105 14.12788380 11.09606480 5.49257085 17.62272000 7.41739360 6.72215100 17.94383820 7.72683200 9.61977585 18.08472210 5.17688240 4.83119055 6.19954500 9.95373900 5.84456160 6.78359130 11.54274480 5.32988910 7.77804300 10.85029800 2.41155735 7.95220470 7.46240540 5.22266520 9.05856810 7.54176800 3.83384340 7.30383270 7.58087980 3.56475120 3.40553370 9.22541140 2.73573960 3.73483620 8.74695160 4.41927825 4.87301160 8.30520720 3.13243800 5.32638030 11.67480260 1.68997350 3.23467290 11.66992880 4.54841040 11.39978370 11.16926700 4.13228745 10.87694400 11.94664580 6.39730800 14.30511720 8.45039300 6.27275715 13.64413020 9.10916460 4.01746155 10.39577010 7.44354460 6.74423400 12.52499490 7.74344340 7.93545375 9.51657120 9.51418580 8.46405720 10.94641560 9.79289860 9.28974885 14.89910700 11.35877460 4.88382150 14.27424780 11.53036200 6.40304010 19.13533020 12.82006340 8.31546915 20.29703280 12.42075260 7.03668255 18.36900930 12.52259240 4.53408525 16.40524560 11.45698780 8.38447365 15.84521730 10.86339660 6.82855425 15.95219010 12.62553900 7.09387815 17.73756570 16.54066660 6.77959995 17.82145380 15.64333040 8.31494265 16.79766990 15.05022620 6.99299625 19.29852750 15.05522120 4.32317595 20.62622400 16.05270620 7.45406610 19.32845370 8.36116140 4.99942905 20.15910810 8.05529220 7.27254315 15.78471360 5.79402960 5.88760680 16.79166840 7.29004800 4.20282390 15.76817880 8.34006840 8.41990815 16.36658640 5.96231520 8.49582570 18.13496640 8.69652320 9.84836940 18.74969640 7.14490260 9.82088280 18.82586820 5.40095440 4.16935455 18.37309620 4.42182060 5.45204310 -------------------------------------------------------------------------------------------------------- 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 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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 2386 Maximum index for augmentation-charges 1422 (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) : 0.1451696E+04 (-0.4423851E+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 = 15089.63783371 -Hartree energ DENC = -20604.55615054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41507210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02958716 eigenvalues EBANDS = -1103.62074976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.69637053 eV energy without entropy = 1451.72595769 energy(sigma->0) = 1451.70623292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223230E+04 (-0.1147282E+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 = 15089.63783371 -Hartree energ DENC = -20604.55615054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41507210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05239293 eigenvalues EBANDS = -2326.93280334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 228.46629704 eV energy without entropy = 228.41390412 energy(sigma->0) = 228.44883274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5897413E+03 (-0.5862910E+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 = 15089.63783371 -Hartree energ DENC = -20604.55615054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41507210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03025273 eigenvalues EBANDS = -2916.65194453 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.27498435 eV energy without entropy = -361.30523708 energy(sigma->0) = -361.28506859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7164645E+02 (-0.7137962E+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 = 15089.63783371 -Hartree energ DENC = -20604.55615054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41507210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03866203 eigenvalues EBANDS = -2988.30679924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.92142975 eV energy without entropy = -432.96009178 energy(sigma->0) = -432.93431709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1618834E+01 (-0.1616182E+01) number of electron 183.9999973 magnetization augmentation part 8.2813742 magnetization Broyden mixing: rms(total) = 0.42639E+01 rms(broyden)= 0.42614E+01 rms(prec ) = 0.44233E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -20604.55615054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.41507210 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03910208 eigenvalues EBANDS = -2989.92607375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54026422 eV energy without entropy = -434.57936629 energy(sigma->0) = -434.55329824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4578698E+02 (-0.1473332E+02) number of electron 183.9999972 magnetization augmentation part 6.3900768 magnetization Broyden mixing: rms(total) = 0.20826E+01 rms(broyden)= 0.20818E+01 rms(prec ) = 0.21207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21032.45710344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.63273583 PAW double counting = 10136.70428111 -9991.21362237 entropy T*S EENTRO = 0.03960175 eigenvalues EBANDS = -2536.33871753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.75328535 eV energy without entropy = -388.79288709 energy(sigma->0) = -388.76648593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3457491E+01 (-0.1305030E+01) number of electron 183.9999972 magnetization augmentation part 6.1004671 magnetization Broyden mixing: rms(total) = 0.10392E+01 rms(broyden)= 0.10389E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 1.2891 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21175.61868961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.80820890 PAW double counting = 15064.24074132 -14919.48061104 entropy T*S EENTRO = 0.02291391 eigenvalues EBANDS = -2397.14789683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.29579405 eV energy without entropy = -385.31870796 energy(sigma->0) = -385.30343202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1461204E+01 (-0.1831930E+00) number of electron 183.9999971 magnetization augmentation part 6.1941726 magnetization Broyden mixing: rms(total) = 0.43069E+00 rms(broyden)= 0.43063E+00 rms(prec ) = 0.45032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2565 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21249.76309694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78089503 PAW double counting = 17301.01154474 -17156.46679605 entropy T*S EENTRO = 0.05165636 eigenvalues EBANDS = -2325.32833287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.83459043 eV energy without entropy = -383.88624679 energy(sigma->0) = -383.85180922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5244508E+00 (-0.1314784E+00) number of electron 183.9999971 magnetization augmentation part 6.1692514 magnetization Broyden mixing: rms(total) = 0.11408E+00 rms(broyden)= 0.11390E+00 rms(prec ) = 0.13446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3180 2.3347 1.0693 1.0693 0.7984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21332.78000454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.84722142 PAW double counting = 18953.90900541 -18809.66434356 entropy T*S EENTRO = 0.02811555 eigenvalues EBANDS = -2245.52967321 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31013964 eV energy without entropy = -383.33825519 energy(sigma->0) = -383.31951149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.6757837E-01 (-0.2338275E-01) number of electron 183.9999971 magnetization augmentation part 6.1586842 magnetization Broyden mixing: rms(total) = 0.95161E-01 rms(broyden)= 0.95034E-01 rms(prec ) = 0.11138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 2.3070 1.1471 0.8748 0.8748 0.6300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21353.02369749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45218390 PAW double counting = 19077.23163196 -18932.97427793 entropy T*S EENTRO = 0.03146723 eigenvalues EBANDS = -2225.83940824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24256127 eV energy without entropy = -383.27402850 energy(sigma->0) = -383.25305034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2325468E-01 (-0.1214713E-01) number of electron 183.9999972 magnetization augmentation part 6.1544692 magnetization Broyden mixing: rms(total) = 0.76198E-01 rms(broyden)= 0.76066E-01 rms(prec ) = 0.92799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 2.2293 1.4228 1.0972 1.0972 0.8812 0.4001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21360.97134999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57265948 PAW double counting = 19064.10776183 -18919.81685514 entropy T*S EENTRO = 0.03956925 eigenvalues EBANDS = -2218.03063132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21930659 eV energy without entropy = -383.25887584 energy(sigma->0) = -383.23249634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.3298618E-01 (-0.7811415E-02) number of electron 183.9999971 magnetization augmentation part 6.1562489 magnetization Broyden mixing: rms(total) = 0.57363E-01 rms(broyden)= 0.57225E-01 rms(prec ) = 0.70768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2181 2.1501 2.1501 1.0722 1.0722 0.8538 0.8538 0.3748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21377.05990638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81305350 PAW double counting = 19043.95902866 -18899.60515484 entropy T*S EENTRO = 0.04424429 eigenvalues EBANDS = -2202.21712494 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18632041 eV energy without entropy = -383.23056470 energy(sigma->0) = -383.20106850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1487701E-01 (-0.4257270E-02) number of electron 183.9999971 magnetization augmentation part 6.1539232 magnetization Broyden mixing: rms(total) = 0.36906E-01 rms(broyden)= 0.36772E-01 rms(prec ) = 0.50017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 2.5054 2.5054 1.1072 1.1072 0.9442 0.7426 0.7426 0.3666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21393.09151709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09251934 PAW double counting = 19039.86069283 -18895.47211442 entropy T*S EENTRO = 0.04550955 eigenvalues EBANDS = -2186.48607291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17144339 eV energy without entropy = -383.21695294 energy(sigma->0) = -383.18661324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3964454E-02 (-0.1878558E-02) number of electron 183.9999971 magnetization augmentation part 6.1495551 magnetization Broyden mixing: rms(total) = 0.64208E-01 rms(broyden)= 0.64035E-01 rms(prec ) = 0.73400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2465 2.6816 2.6816 1.1382 1.1382 0.9615 0.9482 0.9482 0.3824 0.3390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21408.38633512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33391241 PAW double counting = 19032.83684352 -18888.42063167 entropy T*S EENTRO = 0.04764687 eigenvalues EBANDS = -2171.45845426 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16747894 eV energy without entropy = -383.21512581 energy(sigma->0) = -383.18336123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2692960E-02 (-0.4558432E-02) number of electron 183.9999971 magnetization augmentation part 6.1498873 magnetization Broyden mixing: rms(total) = 0.16919E-01 rms(broyden)= 0.16706E-01 rms(prec ) = 0.24059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 2.9508 2.6448 1.3086 1.3086 0.9059 0.9059 0.9900 0.9900 0.3688 0.3456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21418.02378047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44699037 PAW double counting = 19016.94535346 -18872.51576714 entropy T*S EENTRO = 0.04744745 eigenvalues EBANDS = -2161.94456896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16478598 eV energy without entropy = -383.21223343 energy(sigma->0) = -383.18060180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1120368E-01 (-0.8599583E-03) number of electron 183.9999971 magnetization augmentation part 6.1489500 magnetization Broyden mixing: rms(total) = 0.18632E-01 rms(broyden)= 0.18575E-01 rms(prec ) = 0.23361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2684 3.1275 2.6584 1.5019 1.4167 0.9140 0.9140 1.0382 1.0382 0.6259 0.3653 0.3525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21428.57385555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53961191 PAW double counting = 18999.94322703 -18855.50824190 entropy T*S EENTRO = 0.05094283 eigenvalues EBANDS = -2151.50721327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17598966 eV energy without entropy = -383.22693249 energy(sigma->0) = -383.19297060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5841298E-02 (-0.4569485E-03) number of electron 183.9999971 magnetization augmentation part 6.1487421 magnetization Broyden mixing: rms(total) = 0.11716E-01 rms(broyden)= 0.11698E-01 rms(prec ) = 0.15273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 3.5013 2.5961 1.5516 1.5516 1.0168 1.0168 0.8995 0.8995 0.8132 0.8132 0.3672 0.3531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21432.97002175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56469602 PAW double counting = 18992.97202115 -18848.53440893 entropy T*S EENTRO = 0.05145488 eigenvalues EBANDS = -2147.14511162 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18183095 eV energy without entropy = -383.23328583 energy(sigma->0) = -383.19898258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6338586E-02 (-0.2992168E-03) number of electron 183.9999971 magnetization augmentation part 6.1488040 magnetization Broyden mixing: rms(total) = 0.13995E-01 rms(broyden)= 0.13960E-01 rms(prec ) = 0.16407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2860 4.0184 2.4989 1.5408 1.2868 1.2868 1.0186 1.0186 0.8124 0.8124 0.8534 0.8534 0.3670 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21436.79499040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58208968 PAW double counting = 18992.95804394 -18848.51670528 entropy T*S EENTRO = 0.05034953 eigenvalues EBANDS = -2143.34649631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18816954 eV energy without entropy = -383.23851907 energy(sigma->0) = -383.20495272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1758222E-02 (-0.1285690E-03) number of electron 183.9999971 magnetization augmentation part 6.1485544 magnetization Broyden mixing: rms(total) = 0.13861E-01 rms(broyden)= 0.13850E-01 rms(prec ) = 0.16222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3212 4.3357 2.4927 1.8640 1.8640 1.1364 1.0269 1.0269 0.8801 0.8801 0.8346 0.8346 0.6022 0.3669 0.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21439.09182029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60460050 PAW double counting = 18990.04526221 -18845.60145706 entropy T*S EENTRO = 0.05100144 eigenvalues EBANDS = -2141.07705386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18992776 eV energy without entropy = -383.24092920 energy(sigma->0) = -383.20692824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7549391E-02 (-0.2386225E-03) number of electron 183.9999971 magnetization augmentation part 6.1480272 magnetization Broyden mixing: rms(total) = 0.69977E-02 rms(broyden)= 0.69299E-02 rms(prec ) = 0.85525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 5.3504 2.7422 2.2566 1.4339 1.3270 1.3270 0.9819 0.9819 0.8839 0.8839 0.7352 0.7352 0.6167 0.3517 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21442.09103440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61554315 PAW double counting = 18992.22439310 -18847.77996943 entropy T*S EENTRO = 0.05137351 eigenvalues EBANDS = -2138.09732239 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19747715 eV energy without entropy = -383.24885066 energy(sigma->0) = -383.21460165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6338030E-02 (-0.1418435E-03) number of electron 183.9999971 magnetization augmentation part 6.1480859 magnetization Broyden mixing: rms(total) = 0.99624E-02 rms(broyden)= 0.99348E-02 rms(prec ) = 0.10854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 5.3760 2.5897 2.4844 1.4752 1.4752 1.3674 1.0034 1.0034 0.8715 0.8715 0.6682 0.6682 0.6531 0.6531 0.3515 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21444.48085997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61409215 PAW double counting = 18991.52350136 -18847.07855126 entropy T*S EENTRO = 0.05049553 eigenvalues EBANDS = -2135.71203229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20381518 eV energy without entropy = -383.25431071 energy(sigma->0) = -383.22064702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2496353E-02 (-0.4024716E-04) number of electron 183.9999971 magnetization augmentation part 6.1484085 magnetization Broyden mixing: rms(total) = 0.45913E-02 rms(broyden)= 0.45835E-02 rms(prec ) = 0.52445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 6.1950 2.8742 2.4945 1.5672 1.5672 1.0530 1.0530 1.0439 1.0439 0.8996 0.8996 0.7921 0.7921 0.6160 0.6160 0.3516 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21444.90351429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61354321 PAW double counting = 18993.42682949 -18848.98200339 entropy T*S EENTRO = 0.05085491 eigenvalues EBANDS = -2135.29156077 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20631153 eV energy without entropy = -383.25716645 energy(sigma->0) = -383.22326317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3519509E-02 (-0.3763746E-04) number of electron 183.9999971 magnetization augmentation part 6.1480901 magnetization Broyden mixing: rms(total) = 0.38735E-02 rms(broyden)= 0.38565E-02 rms(prec ) = 0.44956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4628 6.5500 2.8530 2.4080 2.0617 2.0617 1.1603 0.9215 0.9215 1.0299 1.0299 0.8603 0.8603 0.8101 0.8101 0.6363 0.6363 0.3516 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21445.80241685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61195013 PAW double counting = 18995.57009984 -18851.12499868 entropy T*S EENTRO = 0.05057309 eigenvalues EBANDS = -2134.39457788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20983104 eV energy without entropy = -383.26040414 energy(sigma->0) = -383.22668874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1731480E-02 (-0.2329785E-04) number of electron 183.9999971 magnetization augmentation part 6.1482661 magnetization Broyden mixing: rms(total) = 0.17728E-02 rms(broyden)= 0.17564E-02 rms(prec ) = 0.21613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 7.3705 3.4877 2.3323 2.1965 2.1965 1.2003 1.1027 1.1027 0.9589 0.9589 0.8665 0.8665 0.7911 0.7911 0.7455 0.6377 0.6377 0.3671 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.09653291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60961200 PAW double counting = 18994.61365610 -18850.16819616 entropy T*S EENTRO = 0.05096143 eigenvalues EBANDS = -2134.10060229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21156252 eV energy without entropy = -383.26252395 energy(sigma->0) = -383.22854967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2083734E-02 (-0.1298402E-04) number of electron 183.9999971 magnetization augmentation part 6.1482141 magnetization Broyden mixing: rms(total) = 0.22615E-02 rms(broyden)= 0.22590E-02 rms(prec ) = 0.25605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4966 7.5255 3.5901 2.3033 2.3033 1.5502 1.5502 0.9989 0.9989 1.1252 1.1252 0.8449 0.8449 0.6435 0.6435 0.7942 0.7942 0.8515 0.7265 0.3516 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.48604766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60651790 PAW double counting = 18996.16609198 -18851.72089143 entropy T*S EENTRO = 0.05102902 eigenvalues EBANDS = -2133.70988537 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21364626 eV energy without entropy = -383.26467527 energy(sigma->0) = -383.23065593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.4694155E-03 (-0.2909325E-05) number of electron 183.9999971 magnetization augmentation part 6.1481070 magnetization Broyden mixing: rms(total) = 0.14279E-02 rms(broyden)= 0.14273E-02 rms(prec ) = 0.16221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5275 7.7201 3.9209 2.3319 2.3319 2.2194 1.2448 1.2448 1.1546 1.1546 0.9227 0.9227 0.8160 0.8160 0.8959 0.8959 0.7536 0.7536 0.6303 0.6303 0.3671 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.53850800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60609989 PAW double counting = 18996.21713780 -18851.77195842 entropy T*S EENTRO = 0.05094611 eigenvalues EBANDS = -2133.65737234 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21411567 eV energy without entropy = -383.26506178 energy(sigma->0) = -383.23109771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6940373E-03 (-0.3773436E-05) number of electron 183.9999971 magnetization augmentation part 6.1480720 magnetization Broyden mixing: rms(total) = 0.57943E-03 rms(broyden)= 0.57484E-03 rms(prec ) = 0.68471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5745 7.9947 4.5650 2.3885 2.3885 2.1279 2.1279 1.1766 1.1766 0.9472 0.9472 0.8307 0.8307 0.9991 0.9344 0.9344 0.7671 0.7605 0.7605 0.3671 0.3516 0.6317 0.6317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.58651580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60445203 PAW double counting = 18996.16288363 -18851.71780023 entropy T*S EENTRO = 0.05085958 eigenvalues EBANDS = -2133.60822822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21480971 eV energy without entropy = -383.26566929 energy(sigma->0) = -383.23176290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3313239E-03 (-0.1514865E-05) number of electron 183.9999971 magnetization augmentation part 6.1480601 magnetization Broyden mixing: rms(total) = 0.84795E-03 rms(broyden)= 0.84501E-03 rms(prec ) = 0.94240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6232 8.3512 4.9934 2.7000 2.7000 2.1449 2.1449 1.1532 1.1532 1.0814 1.0814 0.9361 0.9361 0.8525 0.8525 0.9490 0.8829 0.8829 0.7784 0.7784 0.3671 0.3516 0.6318 0.6318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.60455249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60346879 PAW double counting = 18996.05607262 -18851.61091420 entropy T*S EENTRO = 0.05080943 eigenvalues EBANDS = -2133.58956450 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21514103 eV energy without entropy = -383.26595047 energy(sigma->0) = -383.23207751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1840096E-03 (-0.9332702E-06) number of electron 183.9999971 magnetization augmentation part 6.1480829 magnetization Broyden mixing: rms(total) = 0.37985E-03 rms(broyden)= 0.37952E-03 rms(prec ) = 0.42386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6418 8.4310 5.4630 2.6538 2.6538 2.3962 2.3962 1.1962 1.1962 1.2260 0.9572 0.9572 0.8608 0.8608 1.0203 1.0203 0.9308 0.9308 0.6320 0.6320 0.7665 0.7518 0.7518 0.3671 0.3516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.61829251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60305297 PAW double counting = 18995.76947517 -18851.32417247 entropy T*S EENTRO = 0.05083674 eigenvalues EBANDS = -2133.57576424 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21532504 eV energy without entropy = -383.26616178 energy(sigma->0) = -383.23227062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7174894E-04 (-0.3665888E-06) number of electron 183.9999971 magnetization augmentation part 6.1480816 magnetization Broyden mixing: rms(total) = 0.13870E-03 rms(broyden)= 0.13758E-03 rms(prec ) = 0.16811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6448 8.5112 5.6109 2.7114 2.7114 2.3776 2.3776 1.6848 1.1329 1.1329 0.9593 0.9593 0.8560 0.8560 1.0364 1.0204 1.0204 0.9347 0.9347 0.6319 0.6319 0.3516 0.3671 0.7663 0.7663 0.7774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.62697784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60316925 PAW double counting = 18995.93558455 -18851.49035294 entropy T*S EENTRO = 0.05084570 eigenvalues EBANDS = -2133.56720482 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21539679 eV energy without entropy = -383.26624249 energy(sigma->0) = -383.23234536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3708434E-04 (-0.1505792E-06) number of electron 183.9999971 magnetization augmentation part 6.1480840 magnetization Broyden mixing: rms(total) = 0.13636E-03 rms(broyden)= 0.13584E-03 rms(prec ) = 0.16224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 8.4856 6.0978 3.0329 2.6585 2.6585 2.4970 2.1716 1.3650 1.2046 1.2046 0.9607 0.9607 0.8557 0.8557 0.6319 0.6319 0.3516 0.3671 0.9485 0.9485 0.9471 0.9471 0.7650 0.7650 0.9123 0.8143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.63736330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60325352 PAW double counting = 18995.94926293 -18851.50409504 entropy T*S EENTRO = 0.05085589 eigenvalues EBANDS = -2133.55688717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21543388 eV energy without entropy = -383.26628976 energy(sigma->0) = -383.23238584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3713212E-04 (-0.1673696E-06) number of electron 183.9999971 magnetization augmentation part 6.1480802 magnetization Broyden mixing: rms(total) = 0.16490E-03 rms(broyden)= 0.16482E-03 rms(prec ) = 0.18354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7021 8.6523 6.5177 3.7256 2.3770 2.3770 2.4125 2.4125 1.5459 1.1470 1.1470 0.9617 0.9617 0.8537 0.8537 0.3516 0.3671 0.6319 0.6319 1.0783 1.0783 0.9327 0.9327 0.7614 0.7614 0.8641 0.8641 0.7569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.64907781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60340833 PAW double counting = 18995.95332020 -18851.50820950 entropy T*S EENTRO = 0.05085565 eigenvalues EBANDS = -2133.54530719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21547101 eV energy without entropy = -383.26632666 energy(sigma->0) = -383.23242289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7507271E-05 (-0.5790214E-07) number of electron 183.9999971 magnetization augmentation part 6.1480802 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15089.63783371 -Hartree energ DENC = -21446.65187489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60339755 PAW double counting = 18995.92235992 -18851.47723333 entropy T*S EENTRO = 0.05084806 eigenvalues EBANDS = -2133.54251513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21547852 eV energy without entropy = -383.26632657 energy(sigma->0) = -383.23242787 -------------------------------------------------------------------------------------------------------- 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 -57.5611 2 -57.3988 3 -57.9507 4 -57.6550 5 -57.5193 6 -58.0472 7 -93.0358 8 -93.5022 9 -93.0170 10 -92.7698 11 -92.7390 12 -93.1857 13 -93.6016 14 -93.1318 15 -92.8008 16 -92.7675 17 -79.3417 18 -79.6768 19 -80.4120 20 -80.2263 21 -79.6244 22 -79.8379 23 -80.5355 24 -80.3076 25 -71.9555 26 -72.1912 27 -72.2149 28 -71.9178 29 -72.1330 30 -72.2990 31 -41.6781 32 -41.5838 33 -43.3904 34 -41.1951 35 -41.1503 36 -41.2563 37 -41.7493 38 -41.7839 39 -41.7179 40 -44.7362 41 -44.6715 42 -39.7182 43 -39.7189 44 -39.7642 45 -39.7151 46 -39.7031 47 -39.7893 48 -42.8868 49 -42.9053 50 -42.9089 51 -42.9609 52 -41.8123 53 -41.7397 54 -43.6398 55 -41.4274 56 -41.4656 57 -41.5583 58 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-5.8595 2.00001 89 -5.3781 2.06413 90 -5.3669 2.05640 91 -5.3252 1.99202 92 -5.2916 1.88744 93 -0.8384 -0.00000 94 -0.7492 -0.00000 95 -0.3849 -0.00000 96 -0.2806 -0.00000 97 -0.1864 -0.00000 98 -0.1119 -0.00000 99 -0.0319 -0.00000 100 0.0192 -0.00000 101 0.1644 0.00000 102 0.2580 0.00000 103 0.2774 0.00000 104 0.3464 0.00000 105 0.3879 0.00000 106 0.4161 0.00000 107 0.5240 0.00000 108 0.5612 0.00000 109 0.5847 0.00000 110 0.6250 0.00000 111 0.6716 0.00000 112 0.6775 0.00000 113 0.6958 0.00000 114 0.7167 0.00000 115 0.7587 0.00000 116 0.7959 0.00000 117 0.8123 0.00000 118 0.8309 0.00000 119 0.8522 0.00000 120 0.8756 0.00000 121 0.9128 0.00000 122 0.9295 0.00000 123 0.9647 0.00000 124 1.0654 0.00000 125 1.0808 0.00000 126 1.0861 0.00000 127 1.1053 0.00000 128 1.1501 0.00000 129 1.1767 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 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432 -0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009 -0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003 0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636 total augmentation occupancy for first ion, spin component: 1 7.247 -3.070 0.100 0.202 -0.036 0.015 0.031 -0.006 -3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005 0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.036 0.035 -0.005 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.031 -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 4878.60110 4473.07365 5737.95035 702.70020 -468.58837 1268.54279 Hartree 6835.41628 6606.56150 8004.67230 604.97377 -397.22794 1218.86905 E(xc) -724.05857 -724.51185 -724.27907 0.24906 -0.29738 -0.00032 Local -13703.88152-13068.84607-15711.97862 -1301.14016 844.30092 -2490.02150 n-local -65.62293 -62.31412 -64.26458 -0.35723 -0.23704 -1.69193 augment 10.89823 10.15626 10.05869 -0.34036 1.44297 -0.02138 Kinetic 2748.18916 2742.89079 2724.77033 -4.98946 20.90359 5.96517 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.6954829 -10.2270932 -10.3078498 1.0958197 0.2967388 1.6418806 in kB 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-.301E+02 -.577E+02 -.566E+02 0.314E+02 0.647E+02 0.583E+02 -.129E+01 -.692E+01 -.171E+01 -.697E-05 0.804E-04 0.324E-04 -.775E+02 0.581E+02 -.458E+02 0.833E+02 -.624E+02 0.473E+02 -.571E+01 0.420E+01 -.152E+01 0.339E-04 0.140E-04 0.294E-04 -.715E+02 0.122E+02 0.650E+02 0.766E+02 -.106E+02 -.697E+02 -.514E+01 -.154E+01 0.474E+01 0.414E-03 0.141E-03 -.336E-03 -.362E+02 0.838E+02 -.327E+02 0.381E+02 -.891E+02 0.370E+02 -.195E+01 0.535E+01 -.430E+01 0.157E-03 -.386E-03 0.348E-03 ----------------------------------------------------------------------------------------------- 0.369E+02 -.567E+02 -.321E+02 -.171E-12 -.242E-12 -.102E-11 -.369E+02 0.567E+02 0.321E+02 -.175E-02 0.268E-02 0.364E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54766 10.52612 4.96723 -0.005932 0.003032 -0.000425 8.10705 7.92259 4.23531 -0.000860 -0.001896 0.003529 4.20098 9.10151 3.48642 0.003458 0.003869 0.000085 19.27976 12.79839 7.22206 0.085723 0.000551 -0.006368 16.43228 11.65621 7.30448 0.141181 -0.090213 0.106225 17.76013 15.53212 7.22090 0.001639 0.001149 0.000895 8.16579 9.78657 4.34045 -0.029238 -0.010605 -0.021530 5.14720 10.69581 3.75264 -0.013882 0.018488 0.000721 10.90736 10.77222 5.47895 -0.033076 -0.035028 0.002868 13.55523 9.46802 5.46520 -0.170613 -0.043056 -0.187837 11.33613 8.42395 7.35183 -0.023995 0.005039 0.038035 18.11078 11.52441 6.51666 -0.044262 -0.027049 0.184995 19.18873 14.52599 6.54825 0.048915 0.030122 0.010133 18.98396 8.45865 6.44956 -0.009185 -0.026899 0.040225 17.03701 6.43192 5.39295 0.015998 -0.005798 0.046764 16.88207 7.35007 8.31899 0.035933 0.040585 0.049822 8.54310 10.44647 2.87218 0.001865 -0.013560 -0.009141 9.36219 10.19424 5.40405 0.001349 0.035373 0.017362 5.88181 11.21477 2.33886 -0.004509 0.005821 0.003611 4.08617 11.91754 4.15782 0.002366 -0.010569 0.004608 17.99023 11.68414 4.87328 -0.035711 -0.004890 0.022134 18.67071 10.01687 6.86724 0.064595 0.052032 -0.010534 19.05728 14.30746 4.89233 0.000522 -0.001172 -0.011437 20.61608 15.35300 6.78385 0.009833 0.038951 -0.013921 11.93580 9.50503 6.10808 0.097751 0.005123 -0.104595 10.46454 9.18340 8.63187 -0.007124 0.000835 0.007040 14.12788 11.09606 5.49257 -0.254831 0.021560 0.047657 17.62272 7.41739 6.72215 0.005500 -0.000247 -0.023056 17.94384 7.72683 9.61978 -0.128155 -0.040530 -0.062779 18.08472 5.17688 4.83119 0.048102 -0.032336 0.001814 6.19954 9.95374 5.84456 0.001209 0.004066 -0.005304 6.78359 11.54274 5.32989 0.001156 -0.003575 -0.005162 7.77804 10.85030 2.41156 -0.005433 0.002136 -0.007732 7.95220 7.46241 5.22267 -0.002479 -0.003478 0.002830 9.05857 7.54177 3.83384 -0.000158 -0.001409 0.001439 7.30383 7.58088 3.56475 -0.000992 0.000304 0.000167 3.40553 9.22541 2.73574 -0.002549 0.001862 -0.003262 3.73484 8.74695 4.41928 -0.001128 0.003023 0.000932 4.87301 8.30521 3.13244 -0.000945 -0.003708 -0.000572 5.32638 11.67480 1.68997 -0.006114 0.003536 -0.000410 3.23467 11.66993 4.54841 -0.002027 -0.008439 0.004109 11.39978 11.16927 4.13229 -0.018883 -0.004032 -0.013535 10.87694 11.94665 6.39731 0.003297 0.011164 0.006297 14.30512 8.45039 6.27276 0.008355 0.070042 -0.037564 13.64413 9.10916 4.01746 -0.069266 -0.123792 0.013621 10.39577 7.44354 6.74423 -0.037542 -0.049949 0.007677 12.52499 7.74344 7.93545 0.005473 -0.010236 0.007527 9.51657 9.51419 8.46406 0.016182 -0.002551 0.010442 10.94642 9.79290 9.28975 -0.019861 -0.008800 -0.011855 14.89911 11.35877 4.88382 0.042546 0.013227 -0.193056 14.27425 11.53036 6.40304 -0.263041 0.048956 -0.164654 19.13533 12.82006 8.31547 0.050499 0.007898 0.003482 20.29703 12.42075 7.03668 0.160592 0.059226 0.026077 18.36901 12.52259 4.53409 -0.018299 0.021912 -0.010545 16.40525 11.45699 8.38447 0.179000 0.125632 0.055124 15.84522 10.86340 6.82855 0.042770 -0.044213 0.134538 15.95219 12.62554 7.09388 0.034150 -0.043150 0.074323 17.73757 16.54067 6.77960 0.003059 -0.003086 -0.000261 17.82145 15.64333 8.31494 0.003942 -0.000324 -0.001233 16.79767 15.05023 6.99300 -0.004346 -0.002155 -0.000359 19.29853 15.05522 4.32318 -0.000866 0.002793 -0.013731 20.62622 16.05271 7.45407 0.004011 0.014622 0.001422 19.32845 8.36116 4.99943 0.007560 -0.007685 -0.026347 20.15911 8.05529 7.27254 0.017735 -0.017344 0.002427 15.78471 5.79403 5.88761 -0.010993 -0.009590 -0.000848 16.79167 7.29005 4.20282 -0.006585 0.022407 -0.036464 15.76818 8.34007 8.41991 0.024203 -0.020925 0.011581 16.36659 5.96232 8.49583 -0.000621 -0.015068 -0.002936 18.13497 8.69652 9.84837 0.021189 0.083617 0.021992 18.74970 7.14490 9.82088 0.100572 -0.059744 0.029007 18.82587 5.40095 4.16935 -0.037548 -0.015669 0.029368 18.37310 4.42182 5.45204 -0.021181 0.043818 -0.045448 ----------------------------------------------------------------------------------- total drift: -0.035682 -0.020436 -0.009969 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2154785165 eV energy without entropy= -383.2663265738 energy(sigma->0) = -383.23242787 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.673 1.501 0.013 2.187 5 0.675 1.516 0.017 2.208 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.317 1.948 9 0.678 0.961 0.266 1.905 10 0.680 0.987 0.238 1.906 11 0.680 0.984 0.236 1.900 12 0.667 0.969 0.341 1.977 13 0.672 0.961 0.319 1.952 14 0.674 0.967 0.275 1.916 15 0.679 0.981 0.236 1.897 16 0.679 0.979 0.236 1.895 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 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 2.979 0.005 4.218 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.974 2.196 0.006 3.176 26 0.963 2.234 0.014 3.211 27 0.971 2.231 0.015 3.217 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 0.151 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 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.166 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 0.162 0.002 0.000 0.165 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 0.153 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 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.12 55.81 3.04 91.97 total amount of memory used by VASP MPI-rank0 563012. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7980. 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): 729.049 User time (sec): 649.405 System time (sec): 79.644 Elapsed time (sec): 731.361 Maximum memory used (kb): 1307004. Average memory used (kb): N/A Minor page faults: 384143 Major page faults: 0 Voluntary context switches: 12521