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 22:53:41 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 0.642 0.639 0.482- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.546 0.582 0.484- 55 1.09 56 1.10 57 1.11 12 1.86 6 0.592 0.777 0.482- 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 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.363 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.474 0.365- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.434- 22 1.65 21 1.66 5 1.86 4 1.88 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 1.65 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.563 0.368 0.555- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.285 0.523 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 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 12 1.65 14 1.65 23 0.635 0.715 0.327- 61 0.97 13 1.68 24 0.687 0.767 0.453- 62 0.97 13 1.67 25 0.398 0.476 0.407- 10 1.74 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.474 0.554 0.371- 51 1.03 50 1.03 10 1.72 28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76 29 0.598 0.386 0.642- 70 1.02 69 1.02 16 1.73 30 0.603 0.259 0.323- 71 1.02 72 1.02 15 1.72 31 0.206 0.498 0.389- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.160- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.237- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.294- 3 1.10 39 0.162 0.415 0.208- 3 1.10 40 0.177 0.584 0.112- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.457 0.269- 10 1.49 46 0.346 0.372 0.449- 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 0.569 0.326- 27 1.03 51 0.480 0.576 0.431- 27 1.03 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.613 0.626 0.302- 21 0.98 55 0.546 0.572 0.555- 5 1.09 56 0.524 0.545 0.452- 5 1.10 57 0.531 0.632 0.472- 5 1.11 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.555- 6 1.10 60 0.560 0.752 0.467- 6 1.10 61 0.644 0.753 0.289- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.645 0.418 0.334- 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 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.613 0.221 0.364- 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) 0.218016650 0.526326180 0.330809070 0.269993470 0.396166290 0.281933370 0.139796780 0.455118220 0.232057040 0.642189300 0.639464940 0.481841890 0.546231450 0.581781310 0.484097230 0.592228350 0.776585690 0.481751020 0.271978890 0.489360440 0.288994330 0.171328490 0.534848420 0.249826920 0.363425540 0.538501040 0.365024180 0.452300280 0.474029510 0.365482270 0.377723070 0.421508390 0.489589860 0.602722110 0.575682830 0.434261090 0.639819940 0.726130070 0.437068030 0.632942870 0.422943880 0.430290330 0.568176420 0.321421640 0.359885840 0.562850700 0.367505380 0.554514250 0.284582710 0.522541650 0.191196650 0.311925830 0.509645490 0.359947540 0.195826500 0.560662350 0.155518650 0.135979440 0.595978660 0.276686000 0.600330160 0.583902360 0.324268550 0.622350320 0.500972930 0.458251930 0.635469670 0.715367170 0.326561390 0.687419780 0.767475940 0.452701500 0.398228980 0.475635200 0.406616340 0.348676660 0.459230280 0.574833870 0.473651400 0.553545110 0.370885130 0.587683240 0.370932500 0.448741610 0.598289110 0.386320650 0.642012140 0.603089500 0.258982760 0.322685050 0.206418580 0.497726130 0.389295010 0.225853870 0.577155070 0.354995790 0.259022420 0.542550950 0.160466160 0.264843820 0.373214250 0.347818150 0.301724220 0.377169980 0.255157830 0.243225280 0.379059820 0.237243460 0.113278060 0.461282260 0.182004090 0.124264620 0.437352130 0.294231430 0.162209010 0.415313370 0.208429330 0.177352960 0.583743710 0.112304070 0.107610010 0.583627460 0.302774080 0.379812050 0.558524450 0.275114980 0.362288690 0.597405530 0.426093620 0.476643410 0.421746770 0.418422660 0.454736860 0.456750660 0.269036360 0.346298680 0.372265010 0.449186750 0.417256860 0.387192610 0.528750190 0.317050160 0.475728840 0.563924080 0.364672740 0.489624420 0.618862290 0.497431800 0.568810110 0.325927630 0.479758510 0.576134920 0.431107970 0.638022680 0.641021920 0.554965460 0.676231430 0.620686600 0.469439710 0.612714820 0.626322290 0.302495000 0.545848400 0.571910140 0.555277030 0.524450520 0.544703060 0.452057170 0.531205030 0.631822780 0.472229540 0.591473890 0.827009140 0.452372120 0.594285120 0.782100520 0.554686850 0.560155210 0.752414540 0.466549300 0.643529780 0.752771780 0.288615340 0.687772600 0.802532330 0.497320960 0.644533860 0.417976560 0.333623080 0.672171290 0.402657840 0.485159140 0.526324210 0.289624560 0.392852460 0.559929320 0.364510510 0.280375440 0.525834560 0.416916510 0.561253910 0.545783340 0.298132050 0.566726780 0.604769910 0.434903770 0.656914650 0.625223580 0.357164230 0.655048980 0.627752600 0.269994990 0.278452740 0.612685530 0.221181090 0.363913490 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) 0.21801665 0.52632618 0.33080907 0.26999347 0.39616629 0.28193337 0.13979678 0.45511822 0.23205704 0.64218930 0.63946494 0.48184189 0.54623145 0.58178131 0.48409723 0.59222835 0.77658569 0.48175102 0.27197889 0.48936044 0.28899433 0.17132849 0.53484842 0.24982692 0.36342554 0.53850104 0.36502418 0.45230028 0.47402951 0.36548227 0.37772307 0.42150839 0.48958986 0.60272211 0.57568283 0.43426109 0.63981994 0.72613007 0.43706803 0.63294287 0.42294388 0.43029033 0.56817642 0.32142164 0.35988584 0.56285070 0.36750538 0.55451425 0.28458271 0.52254165 0.19119665 0.31192583 0.50964549 0.35994754 0.19582650 0.56066235 0.15551865 0.13597944 0.59597866 0.27668600 0.60033016 0.58390236 0.32426855 0.62235032 0.50097293 0.45825193 0.63546967 0.71536717 0.32656139 0.68741978 0.76747594 0.45270150 0.39822898 0.47563520 0.40661634 0.34867666 0.45923028 0.57483387 0.47365140 0.55354511 0.37088513 0.58768324 0.37093250 0.44874161 0.59828911 0.38632065 0.64201214 0.60308950 0.25898276 0.32268505 0.20641858 0.49772613 0.38929501 0.22585387 0.57715507 0.35499579 0.25902242 0.54255095 0.16046616 0.26484382 0.37321425 0.34781815 0.30172422 0.37716998 0.25515783 0.24322528 0.37905982 0.23724346 0.11327806 0.46128226 0.18200409 0.12426462 0.43735213 0.29423143 0.16220901 0.41531337 0.20842933 0.17735296 0.58374371 0.11230407 0.10761001 0.58362746 0.30277408 0.37981205 0.55852445 0.27511498 0.36228869 0.59740553 0.42609362 0.47664341 0.42174677 0.41842266 0.45473686 0.45675066 0.26903636 0.34629868 0.37226501 0.44918675 0.41725686 0.38719261 0.52875019 0.31705016 0.47572884 0.56392408 0.36467274 0.48962442 0.61886229 0.49743180 0.56881011 0.32592763 0.47975851 0.57613492 0.43110797 0.63802268 0.64102192 0.55496546 0.67623143 0.62068660 0.46943971 0.61271482 0.62632229 0.30249500 0.54584840 0.57191014 0.55527703 0.52445052 0.54470306 0.45205717 0.53120503 0.63182278 0.47222954 0.59147389 0.82700914 0.45237212 0.59428512 0.78210052 0.55468685 0.56015521 0.75241454 0.46654930 0.64352978 0.75277178 0.28861534 0.68777260 0.80253233 0.49732096 0.64453386 0.41797656 0.33362308 0.67217129 0.40265784 0.48515914 0.52632421 0.28962456 0.39285246 0.55992932 0.36451051 0.28037544 0.52583456 0.41691651 0.56125391 0.54578334 0.29813205 0.56672678 0.60476991 0.43490377 0.65691465 0.62522358 0.35716423 0.65504898 0.62775260 0.26999499 0.27845274 0.61268553 0.22118109 0.36391349 position of ions in cartesian coordinates (Angst): 6.54049950 10.52652360 4.96213605 8.09980410 7.92332580 4.22900055 4.19390340 9.10236440 3.48085560 19.26567900 12.78929880 7.22762835 16.38694350 11.63562620 7.26145845 17.76685050 15.53171380 7.22626530 8.15936670 9.78720880 4.33491495 5.13985470 10.69696840 3.74740380 10.90276620 10.77002080 5.47536270 13.56900840 9.48059020 5.48223405 11.33169210 8.43016780 7.34384790 18.08166330 11.51365660 6.51391635 19.19459820 14.52260140 6.55602045 18.98828610 8.45887760 6.45435495 17.04529260 6.42843280 5.39828760 16.88552100 7.35010760 8.31771375 8.53748130 10.45083300 2.86794975 9.35777490 10.19290980 5.39921310 5.87479500 11.21324700 2.33277975 4.07938320 11.91957320 4.15029000 18.00990480 11.67804720 4.86402825 18.67050960 10.01945860 6.87377895 19.06409010 14.30734340 4.89842085 20.62259340 15.34951880 6.79052250 11.94686940 9.51270400 6.09924510 10.46029980 9.18460560 8.62250805 14.20954200 11.07090220 5.56327695 17.63049720 7.41865000 6.73112415 17.94867330 7.72641300 9.63018210 18.09268500 5.17965520 4.84027575 6.19255740 9.95452260 5.83942515 6.77561610 11.54310140 5.32493685 7.77067260 10.85101900 2.40699240 7.94531460 7.46428500 5.21727225 9.05172660 7.54339960 3.82736745 7.29675840 7.58119640 3.55865190 3.39834180 9.22564520 2.73006135 3.72793860 8.74704260 4.41347145 4.86627030 8.30626740 3.12643995 5.32058880 11.67487420 1.68456105 3.22830030 11.67254920 4.54161120 11.39436150 11.17048900 4.12672470 10.86866070 11.94811060 6.39140430 14.29930230 8.43493540 6.27633990 13.64210580 9.13501320 4.03554540 10.38896040 7.44530020 6.73780125 12.51770580 7.74385220 7.93125285 9.51150480 9.51457680 8.45886120 10.94018220 9.79248840 9.28293435 14.92295400 11.37620220 4.88891445 14.39275530 11.52269840 6.46661955 19.14068040 12.82043840 8.32448190 20.28694290 12.41373200 7.04159565 18.38144460 12.52644580 4.53742500 16.37545200 11.43820280 8.32915545 15.73351560 10.89406120 6.78085755 15.93615090 12.63645560 7.08344310 17.74421670 16.54018280 6.78558180 17.82855360 15.64201040 8.32030275 16.80465630 15.04829080 6.99823950 19.30589340 15.05543560 4.32923010 20.63317800 16.05064660 7.45981440 19.33601580 8.35953120 5.00434620 20.16513870 8.05315680 7.27738710 15.78972630 5.79249120 5.89278690 16.79787960 7.29021020 4.20563160 15.77503680 8.33833020 8.41880865 16.37350020 5.96264100 8.50090170 18.14309730 8.69807540 9.85371975 18.75670740 7.14328460 9.82573470 18.83257800 5.39989980 4.17679110 18.38056590 4.42362180 5.45870235 -------------------------------------------------------------------------------------------------------- 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 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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 2398 Maximum index for augmentation-charges 1420 (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) : 0.1451591E+04 (-0.4423744E+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 = 15096.83746266 -Hartree energ DENC = -20612.35387831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47991991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04166216 eigenvalues EBANDS = -1103.18051223 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.59128206 eV energy without entropy = 1451.63294422 energy(sigma->0) = 1451.60516945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222033E+04 (-0.1146814E+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 = 15096.83746266 -Hartree energ DENC = -20612.35387831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47991991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05869695 eigenvalues EBANDS = -2325.31377147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.55838192 eV energy without entropy = 229.49968498 energy(sigma->0) = 229.53881628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5900719E+03 (-0.5867161E+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 = 15096.83746266 -Hartree energ DENC = -20612.35387831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47991991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04154479 eigenvalues EBANDS = -2915.36848736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.51348612 eV energy without entropy = -360.55503091 energy(sigma->0) = -360.52733439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7205461E+02 (-0.7178028E+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 = 15096.83746266 -Hartree energ DENC = -20612.35387831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47991991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03986038 eigenvalues EBANDS = -2987.42141331 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.56809648 eV energy without entropy = -432.60795686 energy(sigma->0) = -432.58138327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1638572E+01 (-0.1635550E+01) number of electron 183.9999951 magnetization augmentation part 8.2783957 magnetization Broyden mixing: rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01 rms(prec ) = 0.44180E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -20612.35387831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47991991 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04015347 eigenvalues EBANDS = -2989.06027823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.20666831 eV energy without entropy = -434.24682178 energy(sigma->0) = -434.22005280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4569135E+02 (-0.1467085E+02) number of electron 183.9999954 magnetization augmentation part 6.3889128 magnetization Broyden mixing: rms(total) = 0.20788E+01 rms(broyden)= 0.20781E+01 rms(prec ) = 0.21172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 1.1531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21039.75213015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.65178124 PAW double counting = 10128.66037102 -9983.16179732 entropy T*S EENTRO = 0.05276812 eigenvalues EBANDS = -2536.04548336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.51532218 eV energy without entropy = -388.56809031 energy(sigma->0) = -388.53291156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3456674E+01 (-0.1329514E+01) number of electron 183.9999954 magnetization augmentation part 6.1006823 magnetization Broyden mixing: rms(total) = 0.10391E+01 rms(broyden)= 0.10388E+01 rms(prec ) = 0.10642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21183.23021107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.81034611 PAW double counting = 15038.85224029 -14894.08235434 entropy T*S EENTRO = 0.03701993 eigenvalues EBANDS = -2396.52485732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.05864815 eV energy without entropy = -385.09566808 energy(sigma->0) = -385.07098813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1440827E+01 (-0.2167399E+00) number of electron 183.9999953 magnetization augmentation part 6.1938542 magnetization Broyden mixing: rms(total) = 0.42991E+00 rms(broyden)= 0.42986E+00 rms(prec ) = 0.44874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.2672 1.0745 1.0745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21257.37345339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.78932913 PAW double counting = 17284.10842807 -17139.55488415 entropy T*S EENTRO = 0.04211708 eigenvalues EBANDS = -2324.70852592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.61782093 eV energy without entropy = -383.65993801 energy(sigma->0) = -383.63185995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5531041E+00 (-0.6999936E-01) number of electron 183.9999954 magnetization augmentation part 6.1655508 magnetization Broyden mixing: rms(total) = 0.13641E+00 rms(broyden)= 0.13624E+00 rms(prec ) = 0.15717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.2597 1.1719 0.9600 0.9600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21340.43676990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90331755 PAW double counting = 18961.28037179 -18817.03136797 entropy T*S EENTRO = 0.04395755 eigenvalues EBANDS = -2244.90339413 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06471687 eV energy without entropy = -383.10867442 energy(sigma->0) = -383.07936939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4535156E-01 (-0.7767429E-01) number of electron 183.9999954 magnetization augmentation part 6.1600838 magnetization Broyden mixing: rms(total) = 0.79514E-01 rms(broyden)= 0.79356E-01 rms(prec ) = 0.96338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2382 2.2910 1.2598 0.9537 0.9537 0.7328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21358.48831397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32284553 PAW double counting = 18999.41027280 -18855.12394370 entropy T*S EENTRO = 0.02952920 eigenvalues EBANDS = -2227.24892344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01936531 eV energy without entropy = -383.04889452 energy(sigma->0) = -383.02920838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3124971E-01 (-0.3756595E-02) number of electron 183.9999954 magnetization augmentation part 6.1550436 magnetization Broyden mixing: rms(total) = 0.62111E-01 rms(broyden)= 0.62089E-01 rms(prec ) = 0.77966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 2.1762 1.6868 0.9288 0.9288 1.0570 1.0570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21372.08722698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63745217 PAW double counting = 19040.41073923 -18896.09423108 entropy T*S EENTRO = 0.03653455 eigenvalues EBANDS = -2213.97055176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98811561 eV energy without entropy = -383.02465016 energy(sigma->0) = -383.00029379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3551337E-01 (-0.6145191E-02) number of electron 183.9999954 magnetization augmentation part 6.1523309 magnetization Broyden mixing: rms(total) = 0.45301E-01 rms(broyden)= 0.45244E-01 rms(prec ) = 0.57346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 2.4049 2.4049 1.1181 1.1181 0.8876 0.7888 0.7888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21392.86212894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98022947 PAW double counting = 19017.23932834 -18872.86277477 entropy T*S EENTRO = 0.04844665 eigenvalues EBANDS = -2193.57487124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95260224 eV energy without entropy = -383.00104889 energy(sigma->0) = -382.96875112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1246500E-01 (-0.2202428E-02) number of electron 183.9999954 magnetization augmentation part 6.1507782 magnetization Broyden mixing: rms(total) = 0.28950E-01 rms(broyden)= 0.28929E-01 rms(prec ) = 0.38557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 2.4793 2.4793 1.1485 1.1485 0.9119 0.9119 0.8071 0.8071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21410.40654049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24407936 PAW double counting = 18992.25156745 -18847.82836480 entropy T*S EENTRO = 0.05151551 eigenvalues EBANDS = -2176.33156252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94013724 eV energy without entropy = -382.99165275 energy(sigma->0) = -382.95730907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1525165E-02 (-0.1363083E-02) number of electron 183.9999954 magnetization augmentation part 6.1497199 magnetization Broyden mixing: rms(total) = 0.30294E-01 rms(broyden)= 0.30263E-01 rms(prec ) = 0.37306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2673 2.5746 2.5746 1.0845 1.0845 0.9169 0.9169 0.8151 0.8151 0.6236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21418.23312175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.34949624 PAW double counting = 18988.10348850 -18843.67404352 entropy T*S EENTRO = 0.04995420 eigenvalues EBANDS = -2168.61660434 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94166240 eV energy without entropy = -382.99161661 energy(sigma->0) = -382.95831380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2116702E-02 (-0.1318956E-02) number of electron 183.9999954 magnetization augmentation part 6.1499595 magnetization Broyden mixing: rms(total) = 0.25789E-01 rms(broyden)= 0.25682E-01 rms(prec ) = 0.33811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 3.1073 2.5607 1.2294 1.2294 1.0677 1.0677 0.8504 0.8504 0.7941 0.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21422.84357767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39694482 PAW double counting = 18979.93976754 -18835.50151447 entropy T*S EENTRO = 0.05299663 eigenvalues EBANDS = -2164.06756421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.94377910 eV energy without entropy = -382.99677573 energy(sigma->0) = -382.96144465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6850528E-02 (-0.5269083E-03) number of electron 183.9999954 magnetization augmentation part 6.1477085 magnetization Broyden mixing: rms(total) = 0.23060E-01 rms(broyden)= 0.22945E-01 rms(prec ) = 0.27618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2992 3.4540 2.4295 1.4050 1.1321 1.1321 1.0541 1.0541 0.8157 0.8157 0.6766 0.3223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21434.29363534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52457580 PAW double counting = 18969.84437400 -18825.39568948 entropy T*S EENTRO = 0.04997918 eigenvalues EBANDS = -2152.75940205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95062963 eV energy without entropy = -383.00060882 energy(sigma->0) = -382.96728936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5062771E-02 (-0.2744328E-03) number of electron 183.9999954 magnetization augmentation part 6.1477030 magnetization Broyden mixing: rms(total) = 0.15922E-01 rms(broyden)= 0.15889E-01 rms(prec ) = 0.19447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 3.5269 2.4598 1.3186 1.3186 1.0706 1.0706 1.0353 0.8962 0.8287 0.8287 0.3756 0.3756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21439.01338435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56691973 PAW double counting = 18969.44654840 -18824.99613144 entropy T*S EENTRO = 0.05029278 eigenvalues EBANDS = -2148.08910579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.95569240 eV energy without entropy = -383.00598519 energy(sigma->0) = -382.97245666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4746483E-02 (-0.9320303E-04) number of electron 183.9999954 magnetization augmentation part 6.1479385 magnetization Broyden mixing: rms(total) = 0.95839E-02 rms(broyden)= 0.95699E-02 rms(prec ) = 0.12758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 4.1298 2.4672 1.4476 1.4476 1.1769 1.1769 0.7992 0.7992 1.0073 1.0073 0.8297 0.3975 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21441.49852121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57603746 PAW double counting = 18966.61543384 -18822.16413548 entropy T*S EENTRO = 0.05027125 eigenvalues EBANDS = -2145.61869299 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96043889 eV energy without entropy = -383.01071014 energy(sigma->0) = -382.97719597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9598526E-02 (-0.1084426E-03) number of electron 183.9999954 magnetization augmentation part 6.1476315 magnetization Broyden mixing: rms(total) = 0.67071E-02 rms(broyden)= 0.66886E-02 rms(prec ) = 0.85557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 5.2416 2.5376 2.1275 1.4328 1.1492 1.1492 1.0108 1.0108 0.8256 0.8256 0.9493 0.6836 0.3705 0.3705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21447.20644363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60122025 PAW double counting = 18962.30192727 -18817.84687752 entropy T*S EENTRO = 0.05082384 eigenvalues EBANDS = -2139.94985589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97003741 eV energy without entropy = -383.02086126 energy(sigma->0) = -382.98697869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7529301E-02 (-0.1211128E-03) number of electron 183.9999954 magnetization augmentation part 6.1475810 magnetization Broyden mixing: rms(total) = 0.56220E-02 rms(broyden)= 0.55919E-02 rms(prec ) = 0.66367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 5.9614 2.6808 2.3411 1.2791 1.2791 1.3587 1.0603 1.0603 0.8347 0.8347 0.7695 0.7214 0.7214 0.3674 0.3674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21450.73259096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61137308 PAW double counting = 18961.78338869 -18817.32795663 entropy T*S EENTRO = 0.05107121 eigenvalues EBANDS = -2136.44202036 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97756671 eV energy without entropy = -383.02863792 energy(sigma->0) = -382.99459045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3870365E-02 (-0.3581635E-04) number of electron 183.9999954 magnetization augmentation part 6.1475239 magnetization Broyden mixing: rms(total) = 0.30161E-02 rms(broyden)= 0.30109E-02 rms(prec ) = 0.37231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4564 6.3495 2.7948 2.4480 1.4805 1.4805 1.1659 1.0611 1.0611 0.8971 0.8971 0.8360 0.8360 0.6878 0.5687 0.3694 0.3694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21451.83182222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.61087119 PAW double counting = 18961.83944404 -18817.38429414 entropy T*S EENTRO = 0.05090787 eigenvalues EBANDS = -2135.34571208 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98143708 eV energy without entropy = -383.03234495 energy(sigma->0) = -382.99840637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.3754080E-02 (-0.1689248E-04) number of electron 183.9999954 magnetization augmentation part 6.1474153 magnetization Broyden mixing: rms(total) = 0.21163E-02 rms(broyden)= 0.21102E-02 rms(prec ) = 0.27284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5059 6.7894 3.1819 2.3906 1.5513 1.5513 1.2625 1.1566 1.1566 0.8334 0.8334 0.9345 0.9345 0.8673 0.8297 0.5896 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21452.37674660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60621222 PAW double counting = 18964.46131974 -18820.00656696 entropy T*S EENTRO = 0.05075097 eigenvalues EBANDS = -2134.79932879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98519116 eV energy without entropy = -383.03594213 energy(sigma->0) = -383.00210815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3172821E-02 (-0.1586314E-04) number of electron 183.9999954 magnetization augmentation part 6.1474836 magnetization Broyden mixing: rms(total) = 0.12168E-02 rms(broyden)= 0.12123E-02 rms(prec ) = 0.15706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5702 7.3459 3.7326 2.2595 2.2595 1.2934 1.2934 1.2726 1.2726 1.0197 1.0197 0.8238 0.8238 0.8756 0.8756 0.7662 0.5912 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21452.81765398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60013865 PAW double counting = 18966.37792843 -18821.92294364 entropy T*S EENTRO = 0.05088226 eigenvalues EBANDS = -2134.35588396 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98836398 eV energy without entropy = -383.03924624 energy(sigma->0) = -383.00532473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2227453E-02 (-0.1323070E-04) number of electron 183.9999954 magnetization augmentation part 6.1475006 magnetization Broyden mixing: rms(total) = 0.18972E-02 rms(broyden)= 0.18938E-02 rms(prec ) = 0.21575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5992 7.6806 4.1529 2.4545 2.4545 1.3304 1.3304 1.0946 1.0946 1.1551 1.1551 0.8325 0.8325 0.9690 0.8850 0.8850 0.7611 0.5788 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.04792365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59562770 PAW double counting = 18967.61547174 -18823.16026285 entropy T*S EENTRO = 0.05094432 eigenvalues EBANDS = -2134.12361694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99059143 eV energy without entropy = -383.04153576 energy(sigma->0) = -383.00757287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.6200754E-03 (-0.3147453E-05) number of electron 183.9999954 magnetization augmentation part 6.1473706 magnetization Broyden mixing: rms(total) = 0.65838E-03 rms(broyden)= 0.64982E-03 rms(prec ) = 0.77967E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6210 7.9915 4.2354 2.5308 2.5308 1.6649 1.6649 1.0656 1.0656 1.1559 1.1559 0.8310 0.8310 0.9349 0.9349 0.8795 0.8795 0.7472 0.5816 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.12693791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59507445 PAW double counting = 18967.39394060 -18822.93875875 entropy T*S EENTRO = 0.05083209 eigenvalues EBANDS = -2134.04453024 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99121151 eV energy without entropy = -383.04204359 energy(sigma->0) = -383.00815554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4516590E-03 (-0.1520904E-05) number of electron 183.9999954 magnetization augmentation part 6.1473472 magnetization Broyden mixing: rms(total) = 0.42132E-03 rms(broyden)= 0.42018E-03 rms(prec ) = 0.52028E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6541 8.2305 4.9882 2.6315 2.6315 1.5949 1.5949 1.3031 1.3031 1.0149 1.0149 0.8302 0.8302 1.0809 0.9209 0.9209 0.8844 0.8844 0.7557 0.5824 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.17371750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59468237 PAW double counting = 18966.79504428 -18822.33977291 entropy T*S EENTRO = 0.05088524 eigenvalues EBANDS = -2133.99795290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99166317 eV energy without entropy = -383.04254841 energy(sigma->0) = -383.00862491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2423495E-03 (-0.8404790E-06) number of electron 183.9999954 magnetization augmentation part 6.1473404 magnetization Broyden mixing: rms(total) = 0.37074E-03 rms(broyden)= 0.37012E-03 rms(prec ) = 0.42725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6713 8.4160 5.2215 2.6852 2.6325 1.5114 1.5114 1.5041 1.3277 1.3277 1.0883 1.0883 1.0694 1.0694 0.8291 0.8291 0.8567 0.8567 0.8717 0.7507 0.5826 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.19202926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59431647 PAW double counting = 18966.85331802 -18822.39811790 entropy T*S EENTRO = 0.05085126 eigenvalues EBANDS = -2133.97941237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99190552 eV energy without entropy = -383.04275678 energy(sigma->0) = -383.00885594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1303884E-03 (-0.5413031E-06) number of electron 183.9999954 magnetization augmentation part 6.1473901 magnetization Broyden mixing: rms(total) = 0.25042E-03 rms(broyden)= 0.24980E-03 rms(prec ) = 0.28964E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6798 8.5167 5.5030 3.0299 2.4782 2.1237 1.4509 1.4509 1.3207 1.3207 1.0524 1.0524 1.0649 1.0649 0.8286 0.8286 0.9314 0.9314 0.8170 0.8170 0.7320 0.5827 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.20147247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59402893 PAW double counting = 18966.80173957 -18822.34652740 entropy T*S EENTRO = 0.05085429 eigenvalues EBANDS = -2133.96982708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99203591 eV energy without entropy = -383.04289019 energy(sigma->0) = -383.00898733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7545531E-04 (-0.3093143E-06) number of electron 183.9999954 magnetization augmentation part 6.1473820 magnetization Broyden mixing: rms(total) = 0.20593E-03 rms(broyden)= 0.20574E-03 rms(prec ) = 0.22747E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6992 8.5821 5.7975 3.3235 2.5824 2.2565 1.5894 1.2715 1.2715 1.2705 1.2705 1.1334 1.1334 1.0809 1.0809 0.8296 0.8296 0.8315 0.8315 0.8668 0.8668 0.7610 0.5825 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.21186546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59421587 PAW double counting = 18966.71905033 -18822.26390301 entropy T*S EENTRO = 0.05086023 eigenvalues EBANDS = -2133.95963758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99211136 eV energy without entropy = -383.04297159 energy(sigma->0) = -383.00906477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3362013E-04 (-0.1722469E-06) number of electron 183.9999954 magnetization augmentation part 6.1473648 magnetization Broyden mixing: rms(total) = 0.14192E-03 rms(broyden)= 0.14181E-03 rms(prec ) = 0.16179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7207 8.5747 6.1888 3.5334 2.5625 2.2453 2.2453 1.2183 1.2183 1.3108 1.3108 0.9805 0.9805 1.2038 0.8287 0.8287 1.0336 1.0336 1.0241 0.8503 0.8503 0.9318 0.7419 0.5826 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.21552901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59416614 PAW double counting = 18966.62451366 -18822.16937477 entropy T*S EENTRO = 0.05086632 eigenvalues EBANDS = -2133.95595558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99214498 eV energy without entropy = -383.04301131 energy(sigma->0) = -383.00910042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2090751E-04 (-0.9672671E-07) number of electron 183.9999954 magnetization augmentation part 6.1473604 magnetization Broyden mixing: rms(total) = 0.91649E-04 rms(broyden)= 0.91223E-04 rms(prec ) = 0.10374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7315 8.7023 6.4032 3.9318 2.5123 2.5123 1.8033 1.4398 1.4398 1.2580 1.2580 1.2172 1.2172 1.0396 1.0396 1.0550 1.0550 0.8290 0.8290 0.8516 0.8516 0.8561 0.8561 0.7416 0.5826 0.3691 0.3691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.22098081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59418427 PAW double counting = 18966.61913500 -18822.16399475 entropy T*S EENTRO = 0.05085615 eigenvalues EBANDS = -2133.95053400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99216589 eV energy without entropy = -383.04302204 energy(sigma->0) = -383.00911794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.9927895E-05 (-0.4495377E-07) number of electron 183.9999954 magnetization augmentation part 6.1473604 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15096.83746266 -Hartree energ DENC = -21453.22741139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59422755 PAW double counting = 18966.60072237 -18822.14558122 entropy T*S EENTRO = 0.05086273 eigenvalues EBANDS = -2133.94416410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99217582 eV energy without entropy = -383.04303855 energy(sigma->0) = -383.00913006 -------------------------------------------------------------------------------------------------------- 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 -57.5776 2 -57.4162 3 -57.9581 4 -57.6539 5 -57.5299 6 -58.0352 7 -93.0624 8 -93.5149 9 -93.0524 10 -92.7912 11 -92.7421 12 -93.2059 13 -93.5885 14 -93.1190 15 -92.7943 16 -92.7524 17 -79.3602 18 -79.7112 19 -80.4224 20 -80.2400 21 -79.5752 22 -79.8112 23 -80.5160 24 -80.3084 25 -71.9678 26 -72.1536 27 -72.3403 28 -71.8976 29 -72.1129 30 -72.2720 31 -41.6937 32 -41.5995 33 -43.4057 34 -41.2087 35 -41.1653 36 -41.2732 37 -41.7548 38 -41.7903 39 -41.7240 40 -44.7509 41 -44.6866 42 -39.7473 43 -39.7269 44 -39.7488 45 -39.7688 46 -39.6927 47 -39.7613 48 -42.8631 49 -42.8825 50 -42.9389 51 -43.1189 52 -41.7694 53 -41.6889 54 -43.5784 55 -41.5543 56 -41.5906 57 -41.5584 58 -41.8290 59 -41.8582 60 -41.8099 61 -44.8319 62 -44.7454 63 -39.9153 64 -39.8109 65 -39.8118 66 -39.7972 67 -39.7105 68 -39.7740 69 -42.8773 70 -42.8851 71 -42.9874 72 -43.0029 E-fermi : -5.1388 XC(G=0): -1.0229 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0753 2.00000 2 -25.0008 2.00000 3 -24.5277 2.00000 4 -24.4455 2.00000 5 -24.1828 2.00000 6 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-0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.245 -3.068 0.101 0.204 -0.036 0.015 0.032 -0.006 -3.068 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004 0.101 -0.076 1.590 -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 -0.036 0.035 -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 4919.44237 4454.63018 5722.75218 712.48731 -461.37697 1284.66435 Hartree 6864.19870 6597.09064 7991.93926 609.69977 -390.90508 1228.03148 E(xc) -723.98259 -724.48100 -724.20001 0.28167 -0.29448 0.08424 Local -13773.71336-13041.40554-15683.52137 -1315.05775 830.18279 -2514.38280 n-local -64.93597 -62.59517 -64.80585 -0.39709 -0.30195 -2.05436 augment 10.89520 10.18534 10.09708 -0.32118 1.46042 -0.00599 Kinetic 2747.44317 2743.07104 2724.81386 -6.15351 21.48677 5.32665 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.8897389 -10.7417845 -10.1621040 0.5392232 0.2515058 1.6635751 in kB -1.4045290 -1.9122493 -1.8090547 0.0959924 0.0447730 0.2961491 external PRESSURE = -1.7086110 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 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-.195E+01 0.537E+01 -.430E+01 0.645E-04 -.174E-03 0.142E-03 ----------------------------------------------------------------------------------------------- 0.395E+02 -.603E+02 -.310E+02 -.192E-12 -.853E-13 0.519E-12 -.396E+02 0.602E+02 0.310E+02 -.222E-02 0.214E-02 -.814E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54050 10.52652 4.96214 0.006056 0.004644 -0.005911 8.09980 7.92333 4.22900 0.009873 0.003898 0.006589 4.19390 9.10236 3.48086 0.004271 -0.001854 0.000127 19.26568 12.78930 7.22763 0.037697 0.034220 0.013117 16.38694 11.63563 7.26146 0.174500 0.364260 -0.020737 17.76685 15.53171 7.22627 -0.000431 -0.006054 0.005262 8.15937 9.78721 4.33491 -0.021833 0.004493 -0.014816 5.13985 10.69697 3.74740 -0.003175 0.001946 -0.009698 10.90277 10.77002 5.47536 0.000183 0.015087 -0.012199 13.56901 9.48059 5.48223 -0.142573 -0.318459 -0.122947 11.33169 8.43017 7.34385 0.037166 -0.037942 -0.020697 18.08166 11.51366 6.51392 0.240328 0.031318 -0.034211 19.19460 14.52260 6.55602 -0.013488 -0.015097 -0.014504 18.98829 8.45888 6.45435 0.028037 0.061208 0.075956 17.04529 6.42843 5.39829 -0.044870 0.134571 0.082729 16.88552 7.35011 8.31771 0.172114 0.054318 0.295167 8.53748 10.45083 2.86795 0.001313 -0.026021 0.011054 9.35777 10.19291 5.39921 0.020649 0.011667 0.005483 5.87480 11.21325 2.33278 0.012109 0.000906 0.019025 4.07938 11.91957 4.15029 0.014770 -0.008875 0.003428 18.00990 11.67805 4.86403 -0.072979 0.038943 0.085937 18.67051 10.01946 6.87378 0.024988 -0.059670 -0.022270 19.06409 14.30734 4.89842 0.002202 0.006302 -0.003874 20.62259 15.34952 6.79052 0.005167 0.019888 0.006886 11.94687 9.51270 6.09925 -0.154285 -0.022561 0.061527 10.46030 9.18461 8.62251 -0.043662 0.035002 0.035986 14.20954 11.07090 5.56328 -0.213060 0.485692 -0.334746 17.63050 7.41865 6.73112 -0.031422 -0.088482 -0.196380 17.94867 7.72641 9.63018 -0.213448 -0.059049 -0.181561 18.09269 5.17966 4.84028 0.096436 -0.103911 -0.039215 6.19256 9.95452 5.83943 -0.001553 -0.002865 0.000079 6.77562 11.54310 5.32494 0.005046 0.002646 -0.003622 7.77067 10.85102 2.40699 -0.007306 0.005714 -0.010844 7.94531 7.46428 5.21727 -0.000034 -0.003557 -0.008247 9.05173 7.54340 3.82737 -0.004197 -0.005183 0.005009 7.29676 7.58120 3.55865 -0.003347 0.000935 -0.000287 3.39834 9.22565 2.73006 -0.000138 0.003850 -0.000941 3.72794 8.74704 4.41347 -0.002080 0.002402 0.001733 4.86627 8.30627 3.12644 -0.002563 0.001177 0.001981 5.32059 11.67487 1.68456 -0.016723 0.012150 -0.013510 3.22830 11.67255 4.54161 -0.013211 -0.009771 0.009142 11.39436 11.17049 4.12672 -0.004948 -0.000217 0.010830 10.86866 11.94811 6.39140 0.005329 -0.012929 -0.005968 14.29930 8.43494 6.27634 -0.018136 0.096723 -0.053147 13.64211 9.13501 4.03555 -0.004826 -0.064594 -0.071292 10.38896 7.44530 6.73780 0.009253 0.014401 -0.001666 12.51771 7.74385 7.93125 -0.011615 0.010219 -0.015126 9.51150 9.51458 8.45886 0.012996 -0.007529 -0.000794 10.94018 9.79249 9.28293 -0.007873 -0.006925 -0.007840 14.92295 11.37620 4.88891 -0.302553 -0.139677 0.147978 14.39276 11.52270 6.46662 -0.660225 -0.087489 -0.607933 19.14068 12.82044 8.32448 0.003835 -0.005439 -0.026320 20.28694 12.41373 7.04160 0.034268 0.009779 -0.003989 18.38144 12.52645 4.53743 -0.024565 -0.038665 0.022489 16.37545 11.43820 8.32916 0.127082 -0.002763 0.498028 15.73352 10.89406 6.78086 0.739459 -0.123586 0.330553 15.93615 12.63646 7.08344 0.199212 -0.225726 0.099847 17.74422 16.54018 6.78558 -0.000377 0.004166 -0.003592 17.82855 15.64201 8.32030 -0.001248 0.002568 0.003308 16.80466 15.04829 6.99824 0.005428 0.008067 0.002670 19.30589 15.05544 4.32923 -0.003012 -0.012596 0.005178 20.63318 16.05065 7.45981 0.001601 -0.003950 -0.007253 19.33602 8.35953 5.00435 -0.005301 0.001840 -0.012358 20.16514 8.05316 7.27739 -0.005374 0.013321 -0.011583 15.78973 5.79249 5.89279 0.018309 0.004204 -0.003911 16.79788 7.29021 4.20563 0.007183 -0.016901 0.025699 15.77504 8.33833 8.41881 -0.024707 0.017181 0.024801 16.37350 5.96264 8.50090 -0.012520 -0.024605 -0.008101 18.14310 8.69808 9.85372 0.020607 0.030607 0.008188 18.75671 7.14328 9.82573 0.063688 -0.024102 0.017276 18.83258 5.39990 4.17679 -0.027697 0.000278 0.009995 18.38057 4.42362 5.45870 -0.019800 0.016451 -0.020967 ----------------------------------------------------------------------------------- total drift: -0.044565 -0.010352 -0.002492 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.9921758163 eV energy without entropy= -383.0430385464 energy(sigma->0) = -383.00913006 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.179 5 0.677 1.519 0.017 2.213 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.680 0.993 0.244 1.917 11 0.679 0.981 0.235 1.896 12 0.666 0.963 0.337 1.966 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.274 1.913 15 0.679 0.980 0.236 1.895 16 0.680 0.979 0.236 1.894 17 1.244 2.949 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.946 0.010 4.200 22 1.234 2.977 0.005 4.216 23 1.242 2.952 0.010 4.204 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.176 26 0.963 2.236 0.014 3.213 27 0.969 2.233 0.014 3.216 28 0.974 2.197 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.235 0.014 3.213 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 0.152 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 0.157 0.004 0.000 0.161 51 0.159 0.004 0.000 0.163 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 0.161 0.003 0.000 0.164 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 0.151 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 0.166 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 33.11 55.80 3.04 91.94 total amount of memory used by VASP MPI-rank0 563028. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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): 718.447 User time (sec): 648.549 System time (sec): 69.898 Elapsed time (sec): 720.324 Maximum memory used (kb): 1305508. Average memory used (kb): N/A Minor page faults: 404162 Major page faults: 0 Voluntary context switches: 12919