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 01:35:21 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.489- 56 1.09 55 1.10 57 1.10 12 1.86 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.87 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.68 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.584 0.329- 54 0.98 12 1.66 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.470 0.555 0.365- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 15 1.75 16 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.423 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.476 0.577 0.425- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.561- 5 1.10 56 0.529 0.544 0.458- 5 1.09 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.215546270 0.526799550 0.326743180 0.267532110 0.396638060 0.277961550 0.137299010 0.455547910 0.228020510 0.644834540 0.639120410 0.485836970 0.549540720 0.581968880 0.489451620 0.594709660 0.776141300 0.485746720 0.269486810 0.489821880 0.284999800 0.168855780 0.535236880 0.245747810 0.360962340 0.539046020 0.361022380 0.449385520 0.473977460 0.360720850 0.375244580 0.421926860 0.485687070 0.605709440 0.575385250 0.438436770 0.642302870 0.725663300 0.441004910 0.635459970 0.422518750 0.434392460 0.570663930 0.321044400 0.364006450 0.565338360 0.367085790 0.558783080 0.282058300 0.522837720 0.187135410 0.309482210 0.510171890 0.355856090 0.193374380 0.561196540 0.151556540 0.133508880 0.596302180 0.272755940 0.602605470 0.583550850 0.328610020 0.624933130 0.500445020 0.462233370 0.638070890 0.714849980 0.330504010 0.689848250 0.767064720 0.456733720 0.395499120 0.476019430 0.402814250 0.346145950 0.459685440 0.570927650 0.469835730 0.554610030 0.364588600 0.590160950 0.370375140 0.452542700 0.600711400 0.385825350 0.645651700 0.605580310 0.258402420 0.326559540 0.203945020 0.498184000 0.385220910 0.223404860 0.577624480 0.350921300 0.256556220 0.543019830 0.156390070 0.262367510 0.373627170 0.343773850 0.299241960 0.377573840 0.251208230 0.240749670 0.379533640 0.233282850 0.110786300 0.461773590 0.177969900 0.121773490 0.437829910 0.290233840 0.159717920 0.415755720 0.204421170 0.174854160 0.584212580 0.108315860 0.105115430 0.584026260 0.298819960 0.377312280 0.558992720 0.271218900 0.359824500 0.597827000 0.422070400 0.474140200 0.422583520 0.414140270 0.452238980 0.456828740 0.264547660 0.343850960 0.372767960 0.445195110 0.414780460 0.387660760 0.524667860 0.314557300 0.476191480 0.559894080 0.362159000 0.490100580 0.614832700 0.494583560 0.568948470 0.322028150 0.475612540 0.576617910 0.424591770 0.640512030 0.640549740 0.558875690 0.678831600 0.620356170 0.473448480 0.615144310 0.625769270 0.306571360 0.548747620 0.571727930 0.561167030 0.528853000 0.543689110 0.457763080 0.534064300 0.631009960 0.476712540 0.593936880 0.826572570 0.456352370 0.596755470 0.781660530 0.558705250 0.562627190 0.752010170 0.470586020 0.646016700 0.752311100 0.292585440 0.690245510 0.802103240 0.501334440 0.646998560 0.417554320 0.337605040 0.674657560 0.402273320 0.489194100 0.528845290 0.289232020 0.396882530 0.562418750 0.364037340 0.284521230 0.528245560 0.416526650 0.565542610 0.548256340 0.297591650 0.570817620 0.607227300 0.434402480 0.660968840 0.627717250 0.356728010 0.659143180 0.630201500 0.269567440 0.282401770 0.615115980 0.220690390 0.367852950 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) 0.21554627 0.52679955 0.32674318 0.26753211 0.39663806 0.27796155 0.13729901 0.45554791 0.22802051 0.64483454 0.63912041 0.48583697 0.54954072 0.58196888 0.48945162 0.59470966 0.77614130 0.48574672 0.26948681 0.48982188 0.28499980 0.16885578 0.53523688 0.24574781 0.36096234 0.53904602 0.36102238 0.44938552 0.47397746 0.36072085 0.37524458 0.42192686 0.48568707 0.60570944 0.57538525 0.43843677 0.64230287 0.72566330 0.44100491 0.63545997 0.42251875 0.43439246 0.57066393 0.32104440 0.36400645 0.56533836 0.36708579 0.55878308 0.28205830 0.52283772 0.18713541 0.30948221 0.51017189 0.35585609 0.19337438 0.56119654 0.15155654 0.13350888 0.59630218 0.27275594 0.60260547 0.58355085 0.32861002 0.62493313 0.50044502 0.46223337 0.63807089 0.71484998 0.33050401 0.68984825 0.76706472 0.45673372 0.39549912 0.47601943 0.40281425 0.34614595 0.45968544 0.57092765 0.46983573 0.55461003 0.36458860 0.59016095 0.37037514 0.45254270 0.60071140 0.38582535 0.64565170 0.60558031 0.25840242 0.32655954 0.20394502 0.49818400 0.38522091 0.22340486 0.57762448 0.35092130 0.25655622 0.54301983 0.15639007 0.26236751 0.37362717 0.34377385 0.29924196 0.37757384 0.25120823 0.24074967 0.37953364 0.23328285 0.11078630 0.46177359 0.17796990 0.12177349 0.43782991 0.29023384 0.15971792 0.41575572 0.20442117 0.17485416 0.58421258 0.10831586 0.10511543 0.58402626 0.29881996 0.37731228 0.55899272 0.27121890 0.35982450 0.59782700 0.42207040 0.47414020 0.42258352 0.41414027 0.45223898 0.45682874 0.26454766 0.34385096 0.37276796 0.44519511 0.41478046 0.38766076 0.52466786 0.31455730 0.47619148 0.55989408 0.36215900 0.49010058 0.61483270 0.49458356 0.56894847 0.32202815 0.47561254 0.57661791 0.42459177 0.64051203 0.64054974 0.55887569 0.67883160 0.62035617 0.47344848 0.61514431 0.62576927 0.30657136 0.54874762 0.57172793 0.56116703 0.52885300 0.54368911 0.45776308 0.53406430 0.63100996 0.47671254 0.59393688 0.82657257 0.45635237 0.59675547 0.78166053 0.55870525 0.56262719 0.75201017 0.47058602 0.64601670 0.75231110 0.29258544 0.69024551 0.80210324 0.50133444 0.64699856 0.41755432 0.33760504 0.67465756 0.40227332 0.48919410 0.52884529 0.28923202 0.39688253 0.56241875 0.36403734 0.28452123 0.52824556 0.41652665 0.56554261 0.54825634 0.29759165 0.57081762 0.60722730 0.43440248 0.66096884 0.62771725 0.35672801 0.65914318 0.63020150 0.26956744 0.28240177 0.61511598 0.22069039 0.36785295 position of ions in cartesian coordinates (Angst): 6.46638810 10.53599100 4.90114770 8.02596330 7.93276120 4.16942325 4.11897030 9.11095820 3.42030765 19.34503620 12.78240820 7.28755455 16.48622160 11.63937760 7.34177430 17.84128980 15.52282600 7.28620080 8.08460430 9.79643760 4.27499700 5.06567340 10.70473760 3.68621715 10.82887020 10.78092040 5.41533570 13.48156560 9.47954920 5.41081275 11.25733740 8.43853720 7.28530605 18.17128320 11.50770500 6.57655155 19.26908610 14.51326600 6.61507365 19.06379910 8.45037500 6.51588690 17.11991790 6.42088800 5.46009675 16.96015080 7.34171580 8.38174620 8.46174900 10.45675440 2.80703115 9.28446630 10.20343780 5.33784135 5.80123140 11.22393080 2.27334810 4.00526640 11.92604360 4.09133910 18.07816410 11.67101700 4.92915030 18.74799390 10.00890040 6.93350055 19.14212670 14.29699960 4.95756015 20.69544750 15.34129440 6.85100580 11.86497360 9.52038860 6.04221375 10.38437850 9.19370880 8.56391475 14.09507190 11.09220060 5.46882900 17.70482850 7.40750280 6.78814050 18.02134200 7.71650700 9.68477550 18.16740930 5.16804840 4.89839310 6.11835060 9.96368000 5.77831365 6.70214580 11.55248960 5.26381950 7.69668660 10.86039660 2.34585105 7.87102530 7.47254340 5.15660775 8.97725880 7.55147680 3.76812345 7.22249010 7.59067280 3.49924275 3.32358900 9.23547180 2.66954850 3.65320470 8.75659820 4.35350760 4.79153760 8.31511440 3.06631755 5.24562480 11.68425160 1.62473790 3.15346290 11.68052520 4.48229940 11.31936840 11.17985440 4.06828350 10.79473500 11.95654000 6.33105600 14.22420600 8.45167040 6.21210405 13.56716940 9.13657480 3.96821490 10.31552880 7.45535920 6.67792665 12.44341380 7.75321520 7.87001790 9.43671900 9.52382960 8.39841120 10.86477000 9.80201160 9.22249050 14.83750680 11.37896940 4.83042225 14.26837620 11.53235820 6.36887655 19.21536090 12.81099480 8.38313535 20.36494800 12.40712340 7.10172720 18.45432930 12.51538540 4.59857040 16.46242860 11.43455860 8.41750545 15.86559000 10.87378220 6.86644620 16.02192900 12.62019920 7.15068810 17.81810640 16.53145140 6.84528555 17.90266410 15.63321060 8.38057875 16.87881570 15.04020340 7.05879030 19.38050100 15.04622200 4.38878160 20.70736530 16.04206480 7.52001660 19.40995680 8.35108640 5.06407560 20.23972680 8.04546640 7.33791150 15.86535870 5.78464040 5.95323795 16.87256250 7.28074680 4.26781845 15.84736680 8.33053300 8.48313915 16.44769020 5.95183300 8.56226430 18.21681900 8.68804960 9.91453260 18.83151750 7.13456020 9.88714770 18.90604500 5.39134880 4.23602655 18.45347940 4.41380780 5.51779425 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2395 Maximum index for augmentation-charges 1423 (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) : 0.1451455E+04 (-0.4422740E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -20374.06786989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28256172 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00376987 eigenvalues EBANDS = -1103.26113956 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.45540293 eV energy without entropy = 1451.45917279 energy(sigma->0) = 1451.45665955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223646E+04 (-0.1147502E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -20374.06786989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28256172 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05537901 eigenvalues EBANDS = -2326.96607814 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.80961323 eV energy without entropy = 227.75423422 energy(sigma->0) = 227.79115356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5932221E+03 (-0.5899184E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -20374.06786989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28256172 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03209947 eigenvalues EBANDS = -2920.16493954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.41252771 eV energy without entropy = -365.44462718 energy(sigma->0) = -365.42322754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6782129E+02 (-0.6756782E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -20374.06786989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28256172 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03926143 eigenvalues EBANDS = -2987.99338860 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.23381482 eV energy without entropy = -433.27307625 energy(sigma->0) = -433.24690196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483048E+01 (-0.1480610E+01) number of electron 184.0000030 magnetization augmentation part 8.2883164 magnetization Broyden mixing: rms(total) = 0.42674E+01 rms(broyden)= 0.42650E+01 rms(prec ) = 0.44272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -20374.06786989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.28256172 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03967179 eigenvalues EBANDS = -2989.47684705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.71686290 eV energy without entropy = -434.75653469 energy(sigma->0) = -434.73008683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586213E+02 (-0.1484314E+02) number of electron 184.0000016 magnetization augmentation part 6.3910998 magnetization Broyden mixing: rms(total) = 0.20830E+01 rms(broyden)= 0.20822E+01 rms(prec ) = 0.21212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -20802.55393588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.53980481 PAW double counting = 10137.53247971 -9992.04955850 entropy T*S EENTRO = 0.04941849 eigenvalues EBANDS = -2535.27031937 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.85473681 eV energy without entropy = -388.90415530 energy(sigma->0) = -388.87120964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3442067E+01 (-0.1332309E+01) number of electron 184.0000016 magnetization augmentation part 6.1008790 magnetization Broyden mixing: rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01 rms(prec ) = 0.10678E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -20945.49792388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.70721695 PAW double counting = 15051.17787526 -14906.41849515 entropy T*S EENTRO = 0.03676493 eigenvalues EBANDS = -2396.31548178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.41266973 eV energy without entropy = -385.44943467 energy(sigma->0) = -385.42492471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1443201E+01 (-0.2619300E+00) number of electron 184.0000016 magnetization augmentation part 6.1976291 magnetization Broyden mixing: rms(total) = 0.43897E+00 rms(broyden)= 0.43889E+00 rms(prec ) = 0.45829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 2.2416 1.0690 1.0690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21019.44541027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.68003809 PAW double counting = 17285.47788513 -17140.93278879 entropy T*S EENTRO = 0.03883283 eigenvalues EBANDS = -2324.68539969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.96946878 eV energy without entropy = -384.00830161 energy(sigma->0) = -383.98241306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5338833E+00 (-0.1668067E+00) number of electron 184.0000017 magnetization augmentation part 6.1706974 magnetization Broyden mixing: rms(total) = 0.13154E+00 rms(broyden)= 0.13140E+00 rms(prec ) = 0.15004E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3169 2.2895 1.1059 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21100.28570151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.74703347 PAW double counting = 18948.56878328 -18804.32798136 entropy T*S EENTRO = 0.01828375 eigenvalues EBANDS = -2247.05337706 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43558550 eV energy without entropy = -383.45386925 energy(sigma->0) = -383.44168009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9051806E-01 (-0.1697958E-01) number of electron 184.0000017 magnetization augmentation part 6.1600990 magnetization Broyden mixing: rms(total) = 0.11845E+00 rms(broyden)= 0.11835E+00 rms(prec ) = 0.13688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 2.2598 1.1894 0.8853 0.8801 0.8801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21119.58367344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.28818580 PAW double counting = 19051.83692623 -18907.57420115 entropy T*S EENTRO = 0.05141740 eigenvalues EBANDS = -2228.26109621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34506745 eV energy without entropy = -383.39648485 energy(sigma->0) = -383.36220658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1617977E-01 (-0.5110567E-01) number of electron 184.0000017 magnetization augmentation part 6.1612037 magnetization Broyden mixing: rms(total) = 0.90237E-01 rms(broyden)= 0.89969E-01 rms(prec ) = 0.10574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 2.2930 1.2429 0.8596 0.8596 0.7147 0.7147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21128.75624977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42121267 PAW double counting = 19043.82433669 -18899.52493017 entropy T*S EENTRO = 0.05028128 eigenvalues EBANDS = -2219.24091230 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32888768 eV energy without entropy = -383.37916895 energy(sigma->0) = -383.34564810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3047338E-01 (-0.4606205E-02) number of electron 184.0000016 magnetization augmentation part 6.1581572 magnetization Broyden mixing: rms(total) = 0.68543E-01 rms(broyden)= 0.68478E-01 rms(prec ) = 0.82858E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1221 2.1283 1.7219 1.0782 1.0782 0.7274 0.5602 0.5602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21138.81934089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65388091 PAW double counting = 19073.98939178 -18929.67044425 entropy T*S EENTRO = 0.05059116 eigenvalues EBANDS = -2209.39986694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29841430 eV energy without entropy = -383.34900546 energy(sigma->0) = -383.31527802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1039482E-01 (-0.2223562E-02) number of electron 184.0000017 magnetization augmentation part 6.1557020 magnetization Broyden mixing: rms(total) = 0.71547E-01 rms(broyden)= 0.71447E-01 rms(prec ) = 0.85054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 2.2607 2.2607 1.1220 1.1220 0.9185 0.6534 0.6534 0.3816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21152.08757201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85441379 PAW double counting = 19048.91229146 -18904.55020455 entropy T*S EENTRO = 0.05293419 eigenvalues EBANDS = -2196.36725629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28801948 eV energy without entropy = -383.34095367 energy(sigma->0) = -383.30566421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1593017E-01 (-0.7382731E-02) number of electron 184.0000016 magnetization augmentation part 6.1534158 magnetization Broyden mixing: rms(total) = 0.42618E-01 rms(broyden)= 0.42379E-01 rms(prec ) = 0.51561E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1516 2.4604 2.4604 1.0633 1.0633 0.8674 0.8674 0.6084 0.6084 0.3653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21169.17505307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12590700 PAW double counting = 19031.23465787 -18886.83277452 entropy T*S EENTRO = 0.05165855 eigenvalues EBANDS = -2179.57385907 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27208931 eV energy without entropy = -383.32374787 energy(sigma->0) = -383.28930883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.4036186E-03 (-0.3124786E-02) number of electron 184.0000017 magnetization augmentation part 6.1504286 magnetization Broyden mixing: rms(total) = 0.43998E-01 rms(broyden)= 0.43862E-01 rms(prec ) = 0.51820E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 2.6418 2.6418 1.1188 1.1188 0.6478 0.6478 0.8485 0.8485 0.6571 0.3456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21177.75363459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25393861 PAW double counting = 19019.26254286 -18874.84737335 entropy T*S EENTRO = 0.05125126 eigenvalues EBANDS = -2171.13578441 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27168569 eV energy without entropy = -383.32293695 energy(sigma->0) = -383.28876945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.4337564E-03 (-0.6061050E-03) number of electron 184.0000016 magnetization augmentation part 6.1502648 magnetization Broyden mixing: rms(total) = 0.24250E-01 rms(broyden)= 0.24217E-01 rms(prec ) = 0.30538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 2.9845 2.5575 1.1158 1.1158 0.9633 0.9633 0.6969 0.6969 0.6137 0.6137 0.3418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21186.79411377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37386485 PAW double counting = 19015.43503511 -18871.00707080 entropy T*S EENTRO = 0.04987123 eigenvalues EBANDS = -2162.22621249 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27125194 eV energy without entropy = -383.32112317 energy(sigma->0) = -383.28787568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.4563588E-02 (-0.4332191E-03) number of electron 184.0000016 magnetization augmentation part 6.1506731 magnetization Broyden mixing: rms(total) = 0.12485E-01 rms(broyden)= 0.12431E-01 rms(prec ) = 0.18348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 3.3908 2.5572 1.1784 1.1784 1.0620 1.0620 0.9350 0.6982 0.6982 0.6228 0.6228 0.3433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21192.96023891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43250600 PAW double counting = 19006.68132849 -18862.24586388 entropy T*S EENTRO = 0.05010652 eigenvalues EBANDS = -2156.13102767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27581553 eV energy without entropy = -383.32592205 energy(sigma->0) = -383.29251770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1134765E-01 (-0.3495377E-03) number of electron 184.0000016 magnetization augmentation part 6.1497286 magnetization Broyden mixing: rms(total) = 0.89916E-02 rms(broyden)= 0.89772E-02 rms(prec ) = 0.12451E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 4.4738 2.4967 2.0337 1.1058 1.1058 1.0785 1.0785 0.6928 0.6928 0.7782 0.6103 0.6103 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21202.65334149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49882533 PAW double counting = 18986.07117312 -18841.62709279 entropy T*S EENTRO = 0.04997139 eigenvalues EBANDS = -2146.52407266 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28716317 eV energy without entropy = -383.33713456 energy(sigma->0) = -383.30382030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.9313128E-02 (-0.2932932E-03) number of electron 184.0000016 magnetization augmentation part 6.1492431 magnetization Broyden mixing: rms(total) = 0.10656E-01 rms(broyden)= 0.10645E-01 rms(prec ) = 0.12107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3161 4.9642 2.4665 2.2352 1.0549 1.0549 1.0299 0.9385 0.8672 0.8672 0.6936 0.6936 0.6085 0.6085 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21209.94057209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54874662 PAW double counting = 18981.05432451 -18836.60977798 entropy T*S EENTRO = 0.05050138 eigenvalues EBANDS = -2139.29707267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29647630 eV energy without entropy = -383.34697768 energy(sigma->0) = -383.31331009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4238006E-02 (-0.1120495E-03) number of electron 184.0000016 magnetization augmentation part 6.1493780 magnetization Broyden mixing: rms(total) = 0.88531E-02 rms(broyden)= 0.88266E-02 rms(prec ) = 0.10229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2882 4.9688 2.3802 2.3802 0.9538 0.9538 0.6956 0.6956 1.0086 1.0086 0.9167 0.9122 0.9122 0.5971 0.5971 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21211.50269547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55099629 PAW double counting = 18981.39132197 -18836.94668424 entropy T*S EENTRO = 0.04977423 eigenvalues EBANDS = -2137.74080100 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30071431 eV energy without entropy = -383.35048854 energy(sigma->0) = -383.31730572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4084956E-02 (-0.5751746E-04) number of electron 184.0000016 magnetization augmentation part 6.1495961 magnetization Broyden mixing: rms(total) = 0.58546E-02 rms(broyden)= 0.58326E-02 rms(prec ) = 0.70159E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 5.7490 2.5457 2.5457 1.5468 1.2627 1.2627 1.0884 1.0884 0.6982 0.6982 0.8885 0.6884 0.6884 0.6365 0.6365 0.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21212.25502256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54958512 PAW double counting = 18986.82300340 -18842.37927340 entropy T*S EENTRO = 0.05030069 eigenvalues EBANDS = -2136.99076644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30479926 eV energy without entropy = -383.35509995 energy(sigma->0) = -383.32156616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9234550E-02 (-0.8161381E-04) number of electron 184.0000016 magnetization augmentation part 6.1494181 magnetization Broyden mixing: rms(total) = 0.31110E-02 rms(broyden)= 0.31026E-02 rms(prec ) = 0.35865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 6.5807 3.0164 2.3896 1.8014 1.1821 1.1821 0.9772 0.9772 0.6999 0.6999 0.8610 0.8610 0.7927 0.6233 0.6233 0.3431 0.6535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21214.39268064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54225679 PAW double counting = 18994.34729820 -18849.90337937 entropy T*S EENTRO = 0.05026329 eigenvalues EBANDS = -2134.85516601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31403381 eV energy without entropy = -383.36429710 energy(sigma->0) = -383.33078824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1932064E-02 (-0.1113741E-04) number of electron 184.0000016 magnetization augmentation part 6.1495267 magnetization Broyden mixing: rms(total) = 0.33796E-02 rms(broyden)= 0.33779E-02 rms(prec ) = 0.38064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 6.8863 3.1112 2.3813 1.7109 1.0854 1.0854 1.1673 1.1673 0.9888 0.9888 0.6978 0.6978 0.8441 0.3431 0.6346 0.6346 0.6286 0.6286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21214.91682580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54018040 PAW double counting = 18993.69952955 -18849.25521923 entropy T*S EENTRO = 0.05025495 eigenvalues EBANDS = -2134.33125968 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31596587 eV energy without entropy = -383.36622083 energy(sigma->0) = -383.33271753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1283451E-02 (-0.9058438E-05) number of electron 184.0000016 magnetization augmentation part 6.1493226 magnetization Broyden mixing: rms(total) = 0.16545E-02 rms(broyden)= 0.16489E-02 rms(prec ) = 0.19962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 7.1281 3.3423 2.2628 2.0814 1.2179 1.2179 1.1509 1.1509 0.6983 0.6983 0.9397 0.9397 0.8221 0.8221 0.3431 0.6257 0.6257 0.6476 0.6476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.09574606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53851106 PAW double counting = 18992.70369870 -18848.25937868 entropy T*S EENTRO = 0.05020861 eigenvalues EBANDS = -2134.15191689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31724933 eV energy without entropy = -383.36745794 energy(sigma->0) = -383.33398553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1811947E-02 (-0.8203491E-05) number of electron 184.0000016 magnetization augmentation part 6.1492051 magnetization Broyden mixing: rms(total) = 0.16310E-02 rms(broyden)= 0.16280E-02 rms(prec ) = 0.18898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 7.4609 3.7409 2.2539 2.2539 1.2194 1.2194 1.2547 1.2547 0.9611 0.9611 0.6978 0.6978 1.0006 1.0006 0.3431 0.6323 0.6323 0.6626 0.6626 0.6654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.24405356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53490897 PAW double counting = 18992.87793314 -18848.43337798 entropy T*S EENTRO = 0.05021549 eigenvalues EBANDS = -2134.00206127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31906127 eV energy without entropy = -383.36927677 energy(sigma->0) = -383.33579977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1327279E-02 (-0.5517956E-05) number of electron 184.0000016 magnetization augmentation part 6.1492083 magnetization Broyden mixing: rms(total) = 0.13397E-02 rms(broyden)= 0.13394E-02 rms(prec ) = 0.15147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 7.8081 4.2458 2.4652 2.4652 1.5250 1.1502 1.1502 1.1953 1.1953 0.6979 0.6979 0.9119 0.9119 0.9193 0.8804 0.8804 0.3431 0.6294 0.6294 0.6514 0.6514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.37469575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53286767 PAW double counting = 18993.69371728 -18849.24912183 entropy T*S EENTRO = 0.05023058 eigenvalues EBANDS = -2133.87076044 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32038855 eV energy without entropy = -383.37061913 energy(sigma->0) = -383.33713208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.7594112E-03 (-0.3740355E-05) number of electron 184.0000016 magnetization augmentation part 6.1492260 magnetization Broyden mixing: rms(total) = 0.84827E-03 rms(broyden)= 0.84284E-03 rms(prec ) = 0.95865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5610 8.0889 4.8090 2.5270 2.5270 1.4081 1.4081 1.1582 1.1582 1.2132 1.2132 0.9389 0.9389 0.6979 0.6979 1.0359 0.3431 0.8629 0.6310 0.6310 0.6947 0.6947 0.6640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.42795787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53132093 PAW double counting = 18993.32198600 -18848.87724465 entropy T*S EENTRO = 0.05023289 eigenvalues EBANDS = -2133.81685918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32114796 eV energy without entropy = -383.37138085 energy(sigma->0) = -383.33789226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2842957E-03 (-0.8956733E-06) number of electron 184.0000016 magnetization augmentation part 6.1491958 magnetization Broyden mixing: rms(total) = 0.33286E-03 rms(broyden)= 0.33126E-03 rms(prec ) = 0.40387E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5829 8.3441 5.1196 2.6111 2.6111 1.5393 1.5393 1.1789 1.1789 1.2295 1.2295 1.1889 0.6979 0.6979 0.8922 0.8922 0.9535 0.3431 0.6310 0.6310 0.7563 0.7563 0.6921 0.6921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.44736087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53088677 PAW double counting = 18993.54428090 -18849.09963562 entropy T*S EENTRO = 0.05020318 eigenvalues EBANDS = -2133.79718055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32143226 eV energy without entropy = -383.37163544 energy(sigma->0) = -383.33816665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1812010E-03 (-0.7930501E-06) number of electron 184.0000016 magnetization augmentation part 6.1491920 magnetization Broyden mixing: rms(total) = 0.29647E-03 rms(broyden)= 0.29602E-03 rms(prec ) = 0.34157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 8.3158 5.3107 2.6906 2.6906 1.4956 1.4956 1.4991 1.1362 1.1362 1.2722 1.2722 0.6979 0.6979 0.9189 0.9189 0.9760 0.9760 0.3431 0.6311 0.6311 0.8070 0.6825 0.6825 0.6489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.46701445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53076750 PAW double counting = 18993.14664710 -18848.70202233 entropy T*S EENTRO = 0.05020971 eigenvalues EBANDS = -2133.77757491 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32161346 eV energy without entropy = -383.37182317 energy(sigma->0) = -383.33835003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.8281063E-04 (-0.2389765E-06) number of electron 184.0000016 magnetization augmentation part 6.1491921 magnetization Broyden mixing: rms(total) = 0.28147E-03 rms(broyden)= 0.28114E-03 rms(prec ) = 0.32279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6305 8.5119 5.6939 3.2061 2.5611 2.1465 1.5715 1.5715 1.1687 1.1687 0.6979 0.6979 1.1829 1.1829 1.0940 1.0940 0.8943 0.8943 0.3431 0.6310 0.6310 0.8683 0.8683 0.7044 0.7044 0.6728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.48173973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53098007 PAW double counting = 18992.94848837 -18848.50386114 entropy T*S EENTRO = 0.05021818 eigenvalues EBANDS = -2133.76315596 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32169627 eV energy without entropy = -383.37191445 energy(sigma->0) = -383.33843566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.7958997E-04 (-0.3434672E-06) number of electron 184.0000016 magnetization augmentation part 6.1492010 magnetization Broyden mixing: rms(total) = 0.14366E-03 rms(broyden)= 0.14289E-03 rms(prec ) = 0.16088E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 8.6067 5.9371 3.5120 2.4259 2.4259 1.4595 1.4595 1.4684 1.1698 1.1698 0.6979 0.6979 1.0366 1.0366 1.0688 1.0688 0.9010 0.9010 0.9997 0.3431 0.6311 0.6311 0.7177 0.7177 0.7022 0.7022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.50111168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53110921 PAW double counting = 18992.83443033 -18848.38981072 entropy T*S EENTRO = 0.05020691 eigenvalues EBANDS = -2133.74397384 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32177586 eV energy without entropy = -383.37198277 energy(sigma->0) = -383.33851150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1803309E-04 (-0.1235115E-06) number of electron 184.0000016 magnetization augmentation part 6.1492090 magnetization Broyden mixing: rms(total) = 0.11705E-03 rms(broyden)= 0.11696E-03 rms(prec ) = 0.12933E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6371 8.6380 6.1218 3.7393 2.5212 2.5212 1.3415 1.3415 1.1652 1.1652 1.2664 1.2664 1.2633 1.2136 1.2136 0.6979 0.6979 0.8995 0.8995 0.3431 0.9351 0.6311 0.6311 0.7946 0.7946 0.7106 0.7106 0.6780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.50537846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53111208 PAW double counting = 18992.87650892 -18848.43189266 entropy T*S EENTRO = 0.05021020 eigenvalues EBANDS = -2133.73972790 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32179389 eV energy without entropy = -383.37200409 energy(sigma->0) = -383.33853063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1375568E-04 (-0.5964212E-07) number of electron 184.0000016 magnetization augmentation part 6.1492120 magnetization Broyden mixing: rms(total) = 0.70365E-04 rms(broyden)= 0.70340E-04 rms(prec ) = 0.79620E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6929 8.7563 6.6195 4.1750 2.6125 2.6125 1.8471 1.8471 1.3020 1.3020 1.2083 1.2083 0.6979 0.6979 0.9003 0.9003 1.0985 1.0985 1.0813 1.0813 1.0541 0.3431 0.6311 0.6311 0.8253 0.7197 0.7197 0.7158 0.7158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.50707233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53107487 PAW double counting = 18992.89087596 -18848.44627413 entropy T*S EENTRO = 0.05020940 eigenvalues EBANDS = -2133.73799535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32180765 eV energy without entropy = -383.37201705 energy(sigma->0) = -383.33854412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1419484E-04 (-0.6114947E-07) number of electron 184.0000016 magnetization augmentation part 6.1492038 magnetization Broyden mixing: rms(total) = 0.71072E-04 rms(broyden)= 0.70958E-04 rms(prec ) = 0.78682E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6989 8.8738 6.7460 4.4740 2.7987 2.4829 1.7545 1.7545 1.3099 1.3099 1.1869 1.1869 1.4094 1.2858 1.2858 0.6979 0.6979 0.9001 0.9001 0.3431 1.0135 1.0135 0.6311 0.6311 0.8432 0.8432 0.7171 0.7171 0.7660 0.6945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.51019255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53106127 PAW double counting = 18992.89809862 -18848.45349535 entropy T*S EENTRO = 0.05020607 eigenvalues EBANDS = -2133.73487382 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32182184 eV energy without entropy = -383.37202791 energy(sigma->0) = -383.33855720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4260570E-05 (-0.1978936E-07) number of electron 184.0000016 magnetization augmentation part 6.1492038 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14858.65566833 -Hartree energ DENC = -21215.51233431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53101518 PAW double counting = 18992.90305817 -18848.45843127 entropy T*S EENTRO = 0.05020966 eigenvalues EBANDS = -2133.73271746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32182611 eV energy without entropy = -383.37203577 energy(sigma->0) = -383.33856266 -------------------------------------------------------------------------------------------------------- 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 -57.5707 2 -57.4078 3 -57.9590 4 -57.6481 5 -57.5410 6 -58.0338 7 -93.0495 8 -93.5099 9 -93.0266 10 -92.7632 11 -92.7476 12 -93.1839 13 -93.5900 14 -93.1363 15 -92.8049 16 -92.7827 17 -79.3500 18 -79.6883 19 -80.4213 20 -80.2351 21 -79.5731 22 -79.8358 23 -80.5169 24 -80.3051 25 -71.9656 26 -72.1938 27 -72.2277 28 -71.9273 29 -72.1485 30 -72.3053 31 -41.6876 32 -41.5942 33 -43.3960 34 -41.2046 35 -41.1608 36 -41.2649 37 -41.7573 38 -41.7917 39 -41.7261 40 -44.7443 41 -44.6814 42 -39.7294 43 -39.7204 44 -39.7311 45 -39.7691 46 -39.6938 47 -39.7840 48 -42.9006 49 -42.9193 50 -42.8733 51 -42.9826 52 -41.7896 53 -41.7096 54 -43.5816 55 -41.4594 56 -41.4581 57 -41.5565 58 -41.8265 59 -41.8553 60 -41.8036 61 -44.8356 62 -44.7495 63 -39.9171 64 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on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4932.34051 4300.84270 5625.45967 685.21222 -461.92189 1302.49212 Hartree 6892.78135 6436.45007 7886.28293 586.22058 -390.86821 1252.44923 E(xc) -724.04808 -724.43752 -724.22352 0.27115 -0.30248 -0.00133 Local -13815.42293-12726.53479-15480.51953 -1264.21645 831.21079 -2557.01872 n-local -65.27011 -62.70882 -64.50663 -0.38462 -0.17949 -1.82125 augment 10.89952 10.17881 10.07198 -0.34006 1.44462 -0.02480 Kinetic 2747.42217 2743.03475 2724.49683 -6.10390 20.99918 4.88094 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.5348374 -10.4120639 -10.1755077 0.6589316 0.3825108 0.9561885 in kB -1.5193692 -1.8535525 -1.8114409 0.1173028 0.0680945 0.1702204 external PRESSURE = -1.7281209 kB Pullay stress 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-.162E-04 -.768E+02 0.576E+02 -.455E+02 0.825E+02 -.617E+02 0.470E+02 -.565E+01 0.413E+01 -.151E+01 0.358E-05 0.770E-05 -.255E-04 -.712E+02 0.120E+02 0.651E+02 0.763E+02 -.105E+02 -.699E+02 -.516E+01 -.155E+01 0.478E+01 0.564E-04 0.404E-04 -.268E-04 -.359E+02 0.838E+02 -.329E+02 0.378E+02 -.892E+02 0.373E+02 -.195E+01 0.539E+01 -.433E+01 0.203E-04 -.228E-04 0.568E-04 ----------------------------------------------------------------------------------------------- 0.379E+02 -.579E+02 -.318E+02 -.313E-12 0.142E-13 -.115E-11 -.379E+02 0.579E+02 0.318E+02 0.605E-03 -.203E-03 0.557E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46639 10.53599 4.90115 0.007147 -0.003826 -0.002226 8.02596 7.93276 4.16942 -0.000081 -0.007730 0.004977 4.11897 9.11096 3.42031 0.002653 -0.001042 -0.003286 19.34504 12.78241 7.28755 0.102962 0.044899 0.008849 16.48622 11.63938 7.34177 -0.013269 0.001522 0.048484 17.84129 15.52283 7.28620 -0.003171 -0.005824 -0.003616 8.08460 9.79644 4.27500 0.001228 -0.003261 -0.008329 5.06567 10.70474 3.68622 0.004423 0.001762 0.007649 10.82887 10.78092 5.41534 -0.029079 0.017086 -0.015881 13.48157 9.47955 5.41081 0.054198 0.022309 -0.018396 11.25734 8.43854 7.28531 -0.005618 -0.044458 -0.014464 18.17128 11.50770 6.57655 0.099752 0.036358 0.008981 19.26909 14.51327 6.61507 -0.002353 0.021667 -0.011174 19.06380 8.45038 6.51589 0.022336 -0.007046 -0.003127 17.11992 6.42089 5.46010 -0.040384 0.048314 -0.008101 16.96015 7.34172 8.38175 0.066564 -0.010474 0.089708 8.46175 10.45675 2.80703 0.000812 -0.011223 -0.011658 9.28447 10.20344 5.33784 -0.033472 0.002498 -0.002439 5.80123 11.22393 2.27335 -0.001310 0.004809 0.001309 4.00527 11.92604 4.09134 -0.005225 0.004249 0.003926 18.07816 11.67102 4.92915 -0.026474 0.024336 0.072951 18.74799 10.00890 6.93350 0.041781 -0.024644 -0.005563 19.14213 14.29700 4.95756 0.013757 -0.002166 0.001397 20.69545 15.34129 6.85101 0.018653 0.016972 -0.003927 11.86497 9.52039 6.04221 -0.074130 -0.033407 0.000875 10.38438 9.19371 8.56391 -0.012963 0.003779 0.019842 14.09507 11.09220 5.46883 -0.033908 0.130971 -0.114413 17.70483 7.40750 6.78814 -0.017275 -0.009485 -0.021280 18.02134 7.71651 9.68478 0.015329 0.005906 0.008551 18.16741 5.16805 4.89839 -0.003782 -0.003741 -0.005684 6.11835 9.96368 5.77831 -0.002457 0.001322 0.000729 6.70215 11.55249 5.26382 -0.001890 0.001598 -0.005179 7.69669 10.86040 2.34585 -0.000844 -0.000806 -0.001694 7.87103 7.47254 5.15661 -0.002236 -0.005260 0.008551 8.97726 7.55148 3.76812 0.001390 -0.000491 0.000192 7.22249 7.59067 3.49924 -0.000644 0.003907 -0.000335 3.32359 9.23547 2.66955 -0.001891 -0.000299 -0.000943 3.65320 8.75660 4.35351 -0.001324 0.003422 -0.003406 4.79154 8.31511 3.06632 -0.005653 -0.006459 -0.002045 5.24562 11.68425 1.62474 -0.004110 0.003483 -0.002098 3.15346 11.68053 4.48230 -0.005269 -0.011250 0.005371 11.31937 11.17985 4.06828 -0.000310 0.000946 -0.015486 10.79474 11.95654 6.33106 0.004031 0.014477 0.016596 14.22421 8.45167 6.21210 -0.008914 0.041155 -0.033929 13.56717 9.13657 3.96821 -0.049814 -0.129093 -0.130358 10.31553 7.45536 6.67793 -0.008054 -0.009761 0.007524 12.44341 7.75322 7.87002 0.004002 0.001405 0.004200 9.43672 9.52383 8.39841 -0.018242 0.003510 -0.002296 10.86477 9.80201 9.22249 0.002554 0.014945 0.017906 14.83751 11.37897 4.83042 -0.077748 -0.089527 -0.117247 14.26838 11.53236 6.36888 -0.258601 0.029778 -0.006852 19.21536 12.81099 8.38314 0.010217 -0.002862 -0.006886 20.36495 12.40712 7.10173 0.094892 0.028433 0.006029 18.45433 12.51539 4.59857 -0.026623 -0.025284 0.011166 16.46243 11.43456 8.41751 0.144309 0.082718 0.169470 15.86559 10.87378 6.86645 0.037555 -0.119326 0.033190 16.02193 12.62020 7.15069 0.046501 -0.006906 0.056602 17.81811 16.53145 6.84529 0.003293 -0.002635 0.000079 17.90266 15.63321 8.38058 0.003222 0.001159 -0.007070 16.87882 15.04020 7.05879 -0.001826 0.002490 0.001237 19.38050 15.04622 4.38878 0.000520 -0.004594 -0.001226 20.70737 16.04206 7.52002 -0.002769 0.008256 0.004841 19.40996 8.35109 5.06408 -0.003296 0.000376 0.008378 20.23973 8.04547 7.33791 0.008987 -0.003814 0.002934 15.86536 5.78464 5.95324 0.001388 -0.007083 0.002548 16.87256 7.28075 4.26782 0.004816 -0.006487 0.004450 15.84737 8.33053 8.48314 -0.005706 -0.001065 -0.000040 16.44769 5.95183 8.56226 -0.002495 0.009272 -0.012866 18.21682 8.68805 9.91453 -0.014318 -0.022317 -0.011149 18.83152 7.13456 9.88715 -0.032455 0.012845 -0.014877 18.90604 5.39135 4.23603 0.011182 -0.003561 -0.013118 18.45348 4.41381 5.51779 0.009527 -0.025726 0.003172 ----------------------------------------------------------------------------------- total drift: 0.004860 -0.039416 -0.017143 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3218261054 eV energy without entropy= -383.3720357654 energy(sigma->0) = -383.33856266 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.498 0.013 2.183 5 0.675 1.517 0.017 2.210 6 0.671 1.504 0.017 2.192 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.680 0.990 0.241 1.911 11 0.679 0.983 0.236 1.899 12 0.667 0.967 0.340 1.973 13 0.672 0.960 0.318 1.950 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.897 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 4.200 21 1.244 2.947 0.010 4.201 22 1.234 2.979 0.005 4.217 23 1.242 2.953 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.198 0.006 3.178 26 0.963 2.236 0.014 3.214 27 0.969 2.232 0.014 3.216 28 0.975 2.196 0.006 3.176 29 0.961 2.240 0.014 3.215 30 0.964 2.234 0.014 3.212 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 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 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 0.165 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 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.81 3.04 91.97 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 740.756 User time (sec): 667.748 System time (sec): 73.008 Elapsed time (sec): 742.894 Maximum memory used (kb): 1305328. Average memory used (kb): N/A Minor page faults: 392678 Major page faults: 0 Voluntary context switches: 12973