vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 02:35:59 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 0.490- 56 1.10 57 1.10 55 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 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.75 11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.606 0.576 0.438- 22 1.65 21 1.65 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 1.49 22 1.64 28 1.74 15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.565 0.367 0.559- 68 1.49 67 1.50 29 1.72 28 1.77 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 1.65 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.330- 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 1.75 9 1.75 11 1.75 26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.73 27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77 29 0.601 0.386 0.646- 70 1.01 69 1.01 16 1.72 30 0.606 0.258 0.326- 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 0.456 0.264- 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 0.494 0.569 0.321- 27 1.02 51 0.475 0.577 0.424- 27 1.02 52 0.640 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 0.562- 5 1.10 56 0.529 0.543 0.458- 5 1.10 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 1.49 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.285- 15 1.49 67 0.528 0.417 0.566- 16 1.50 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.01 70 0.628 0.357 0.659- 29 1.01 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) 0.215593200 0.526781540 0.326780380 0.267565910 0.396609040 0.278037870 0.137332830 0.455537080 0.228056520 0.645035120 0.639278670 0.485821100 0.549583450 0.582014330 0.489791100 0.594673450 0.776128290 0.485680240 0.269529530 0.489811290 0.285028430 0.168900550 0.535231300 0.245832090 0.360930670 0.539109030 0.361001020 0.449526560 0.474034930 0.360679450 0.375263150 0.421770200 0.485689170 0.605939770 0.575519410 0.438389100 0.642259590 0.725726190 0.440893650 0.635492820 0.422502210 0.434335490 0.570547460 0.321219780 0.363918080 0.565445930 0.367037720 0.559139990 0.282084500 0.522788800 0.187129080 0.309441130 0.510173270 0.355882690 0.193403320 0.561215770 0.151604710 0.133523430 0.596300630 0.272835960 0.602502290 0.583648970 0.328913650 0.624989110 0.500377450 0.462161190 0.638074310 0.714843980 0.330459940 0.689853690 0.767115120 0.456655180 0.395331220 0.475897350 0.402914480 0.346156790 0.459678850 0.571062770 0.469576590 0.554964270 0.364005870 0.590088790 0.370330920 0.452347180 0.600778000 0.385880200 0.645670700 0.605515580 0.258402800 0.326475980 0.203971900 0.498182030 0.385271850 0.223435360 0.577626070 0.350947180 0.256591170 0.543009790 0.156434230 0.262395080 0.373602100 0.343857930 0.299276890 0.377563010 0.251264360 0.240780550 0.379541600 0.233336150 0.110814010 0.461769260 0.178016740 0.121802110 0.437836940 0.290271460 0.159737770 0.415728870 0.204464260 0.174878530 0.584216070 0.108364660 0.105140740 0.583984000 0.298892650 0.377343090 0.558990860 0.271215770 0.359866920 0.597862530 0.422190650 0.474148260 0.422742810 0.414021900 0.452169490 0.456387190 0.263974990 0.343873790 0.372744680 0.445280860 0.414820060 0.387663130 0.524727760 0.314536900 0.476203910 0.559928500 0.362197380 0.490149830 0.614968210 0.494486080 0.568678110 0.321480750 0.474948690 0.576727220 0.424431860 0.640499460 0.640544820 0.558787430 0.678997340 0.620457870 0.473418750 0.615050800 0.625677810 0.306577750 0.549050130 0.572013870 0.561983400 0.529088330 0.543254720 0.457995370 0.534152410 0.631007650 0.476922400 0.593910910 0.826570930 0.456298910 0.596729330 0.781671880 0.558624960 0.562592180 0.752028690 0.470541130 0.645986620 0.752303660 0.292524260 0.690207640 0.802145960 0.501314370 0.646956730 0.417564760 0.337592160 0.674641240 0.402277100 0.489151270 0.528821950 0.289221820 0.396845120 0.562400220 0.364013070 0.284518500 0.528186710 0.416547840 0.565516010 0.548217800 0.297623690 0.570716750 0.607150080 0.434254760 0.660846200 0.627566570 0.356825640 0.659003850 0.630209670 0.269572860 0.282257100 0.615108220 0.220584140 0.367836640 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) 0.21559320 0.52678154 0.32678038 0.26756591 0.39660904 0.27803787 0.13733283 0.45553708 0.22805652 0.64503512 0.63927867 0.48582110 0.54958345 0.58201433 0.48979110 0.59467345 0.77612829 0.48568024 0.26952953 0.48981129 0.28502843 0.16890055 0.53523130 0.24583209 0.36093067 0.53910903 0.36100102 0.44952656 0.47403493 0.36067945 0.37526315 0.42177020 0.48568917 0.60593977 0.57551941 0.43838910 0.64225959 0.72572619 0.44089365 0.63549282 0.42250221 0.43433549 0.57054746 0.32121978 0.36391808 0.56544593 0.36703772 0.55913999 0.28208450 0.52278880 0.18712908 0.30944113 0.51017327 0.35588269 0.19340332 0.56121577 0.15160471 0.13352343 0.59630063 0.27283596 0.60250229 0.58364897 0.32891365 0.62498911 0.50037745 0.46216119 0.63807431 0.71484398 0.33045994 0.68985369 0.76711512 0.45665518 0.39533122 0.47589735 0.40291448 0.34615679 0.45967885 0.57106277 0.46957659 0.55496427 0.36400587 0.59008879 0.37033092 0.45234718 0.60077800 0.38588020 0.64567070 0.60551558 0.25840280 0.32647598 0.20397190 0.49818203 0.38527185 0.22343536 0.57762607 0.35094718 0.25659117 0.54300979 0.15643423 0.26239508 0.37360210 0.34385793 0.29927689 0.37756301 0.25126436 0.24078055 0.37954160 0.23333615 0.11081401 0.46176926 0.17801674 0.12180211 0.43783694 0.29027146 0.15973777 0.41572887 0.20446426 0.17487853 0.58421607 0.10836466 0.10514074 0.58398400 0.29889265 0.37734309 0.55899086 0.27121577 0.35986692 0.59786253 0.42219065 0.47414826 0.42274281 0.41402190 0.45216949 0.45638719 0.26397499 0.34387379 0.37274468 0.44528086 0.41482006 0.38766313 0.52472776 0.31453690 0.47620391 0.55992850 0.36219738 0.49014983 0.61496821 0.49448608 0.56867811 0.32148075 0.47494869 0.57672722 0.42443186 0.64049946 0.64054482 0.55878743 0.67899734 0.62045787 0.47341875 0.61505080 0.62567781 0.30657775 0.54905013 0.57201387 0.56198340 0.52908833 0.54325472 0.45799537 0.53415241 0.63100765 0.47692240 0.59391091 0.82657093 0.45629891 0.59672933 0.78167188 0.55862496 0.56259218 0.75202869 0.47054113 0.64598662 0.75230366 0.29252426 0.69020764 0.80214596 0.50131437 0.64695673 0.41756476 0.33759216 0.67464124 0.40227710 0.48915127 0.52882195 0.28922182 0.39684512 0.56240022 0.36401307 0.28451850 0.52818671 0.41654784 0.56551601 0.54821780 0.29762369 0.57071675 0.60715008 0.43425476 0.66084620 0.62756657 0.35682564 0.65900385 0.63020967 0.26957286 0.28225710 0.61510822 0.22058414 0.36783664 position of ions in cartesian coordinates (Angst): 6.46779600 10.53563080 4.90170570 8.02697730 7.93218080 4.17056805 4.11998490 9.11074160 3.42084780 19.35105360 12.78557340 7.28731650 16.48750350 11.64028660 7.34686650 17.84020350 15.52256580 7.28520360 8.08588590 9.79622580 4.27542645 5.06701650 10.70462600 3.68748135 10.82792010 10.78218060 5.41501530 13.48579680 9.48069860 5.41019175 11.25789450 8.43540400 7.28533755 18.17819310 11.51038820 6.57583650 19.26778770 14.51452380 6.61340475 19.06478460 8.45004420 6.51503235 17.11642380 6.42439560 5.45877120 16.96337790 7.34075440 8.38709985 8.46253500 10.45577600 2.80693620 9.28323390 10.20346540 5.33824035 5.80209960 11.22431540 2.27407065 4.00570290 11.92601260 4.09253940 18.07506870 11.67297940 4.93370475 18.74967330 10.00754900 6.93241785 19.14222930 14.29687960 4.95689910 20.69561070 15.34230240 6.84982770 11.85993660 9.51794700 6.04371720 10.38470370 9.19357700 8.56594155 14.08729770 11.09928540 5.46008805 17.70266370 7.40661840 6.78520770 18.02334000 7.71760400 9.68506050 18.16546740 5.16805600 4.89713970 6.11915700 9.96364060 5.77907775 6.70306080 11.55252140 5.26420770 7.69773510 10.86019580 2.34651345 7.87185240 7.47204200 5.15786895 8.97830670 7.55126020 3.76896540 7.22341650 7.59083200 3.50004225 3.32442030 9.23538520 2.67025110 3.65406330 8.75673880 4.35407190 4.79213310 8.31457740 3.06696390 5.24635590 11.68432140 1.62546990 3.15422220 11.67968000 4.48338975 11.32029270 11.17981720 4.06823655 10.79600760 11.95725060 6.33285975 14.22444780 8.45485620 6.21032850 13.56508470 9.12774380 3.95962485 10.31621370 7.45489360 6.67921290 12.44460180 7.75326260 7.87091640 9.43610700 9.52407820 8.39892750 10.86592140 9.80299660 9.22452315 14.83458240 11.37356220 4.82221125 14.24846070 11.53454440 6.36647790 19.21498380 12.81089640 8.38181145 20.36992020 12.40915740 7.10128125 18.45152400 12.51355620 4.59866625 16.47150390 11.44027740 8.42975100 15.87264990 10.86509440 6.86993055 16.02457230 12.62015300 7.15383600 17.81732730 16.53141860 6.84448365 17.90187990 15.63343760 8.37937440 16.87776540 15.04057380 7.05811695 19.37959860 15.04607320 4.38786390 20.70622920 16.04291920 7.51971555 19.40870190 8.35129520 5.06388240 20.23923720 8.04554200 7.33726905 15.86465850 5.78443640 5.95267680 16.87200660 7.28026140 4.26777750 15.84560130 8.33095680 8.48274015 16.44653400 5.95247380 8.56075125 18.21450240 8.68509520 9.91269300 18.82699710 7.13651280 9.88505775 18.90629010 5.39145720 4.23385650 18.45324660 4.41168280 5.51754960 -------------------------------------------------------------------------------------------------------- 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 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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 2401 Maximum index for augmentation-charges 1425 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1451023E+04 (-0.4422428E+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 = 14852.66544059 -Hartree energ DENC = -20368.68748259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23421478 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00314670 eigenvalues EBANDS = -1103.03623410 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.02274417 eV energy without entropy = 1451.02589087 energy(sigma->0) = 1451.02379307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223449E+04 (-0.1147238E+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 = 14852.66544059 -Hartree energ DENC = -20368.68748259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23421478 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05668609 eigenvalues EBANDS = -2326.54465334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.57415773 eV energy without entropy = 227.51747163 energy(sigma->0) = 227.55526236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5929830E+03 (-0.5896872E+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 = 14852.66544059 -Hartree energ DENC = -20368.68748259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23421478 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02974622 eigenvalues EBANDS = -2919.50075280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.40888161 eV energy without entropy = -365.43862783 energy(sigma->0) = -365.41879702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6779658E+02 (-0.6754176E+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 = 14852.66544059 -Hartree energ DENC = -20368.68748259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23421478 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03856661 eigenvalues EBANDS = -2987.30615307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.20546148 eV energy without entropy = -433.24402810 energy(sigma->0) = -433.21831702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483590E+01 (-0.1481131E+01) number of electron 184.0000006 magnetization augmentation part 8.2875957 magnetization Broyden mixing: rms(total) = 0.42651E+01 rms(broyden)= 0.42626E+01 rms(prec ) = 0.44248E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -20368.68748259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.23421478 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03901606 eigenvalues EBANDS = -2988.79019296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.68905193 eV energy without entropy = -434.72806799 energy(sigma->0) = -434.70205729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4582430E+02 (-0.1483900E+02) number of electron 183.9999999 magnetization augmentation part 6.3911809 magnetization Broyden mixing: rms(total) = 0.20824E+01 rms(broyden)= 0.20817E+01 rms(prec ) = 0.21206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 1.1509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -20796.98478336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.48756309 PAW double counting = 10131.80114773 -9986.31535491 entropy T*S EENTRO = 0.03981999 eigenvalues EBANDS = -2534.80029282 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.86475409 eV energy without entropy = -388.90457408 energy(sigma->0) = -388.87802742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3438248E+01 (-0.1314280E+01) number of electron 183.9999999 magnetization augmentation part 6.1005776 magnetization Broyden mixing: rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01 rms(prec ) = 0.10651E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2886 1.2886 1.2886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -20939.62708864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.65184886 PAW double counting = 15042.46209862 -14897.69877789 entropy T*S EENTRO = 0.01984927 eigenvalues EBANDS = -2396.14158220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.42650579 eV energy without entropy = -385.44635506 energy(sigma->0) = -385.43312221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1474658E+01 (-0.1838671E+00) number of electron 184.0000000 magnetization augmentation part 6.1952391 magnetization Broyden mixing: rms(total) = 0.42595E+00 rms(broyden)= 0.42590E+00 rms(prec ) = 0.44507E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 2.2789 1.0743 1.0743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21013.53269245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.63021925 PAW double counting = 17274.61565021 -17130.06668137 entropy T*S EENTRO = 0.04481761 eigenvalues EBANDS = -2324.55030754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.95184810 eV energy without entropy = -383.99666570 energy(sigma->0) = -383.96678730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5406750E+00 (-0.9463762E-01) number of electron 184.0000001 magnetization augmentation part 6.1682146 magnetization Broyden mixing: rms(total) = 0.10179E+00 rms(broyden)= 0.10166E+00 rms(prec ) = 0.12256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3311 2.3238 1.0449 1.0449 0.9109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21097.93298440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.79696963 PAW double counting = 18959.23612064 -18814.99432228 entropy T*S EENTRO = 0.02781132 eigenvalues EBANDS = -2243.45191421 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.41117312 eV energy without entropy = -383.43898444 energy(sigma->0) = -383.42044356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5639375E-01 (-0.2012573E-01) number of electron 184.0000000 magnetization augmentation part 6.1587567 magnetization Broyden mixing: rms(total) = 0.95536E-01 rms(broyden)= 0.95395E-01 rms(prec ) = 0.11184E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1754 2.3029 1.1758 0.9318 0.9318 0.5346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21117.29253208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.32589033 PAW double counting = 19042.10943055 -18897.84254504 entropy T*S EENTRO = 0.03611549 eigenvalues EBANDS = -2224.59828479 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35477937 eV energy without entropy = -383.39089485 energy(sigma->0) = -383.36681786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2374155E-01 (-0.1305932E-01) number of electron 184.0000001 magnetization augmentation part 6.1546742 magnetization Broyden mixing: rms(total) = 0.77444E-01 rms(broyden)= 0.77272E-01 rms(prec ) = 0.94420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 2.2443 1.4148 1.1222 1.1222 0.9191 0.3580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21124.79195904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.44820725 PAW double counting = 19035.03249250 -18890.73510578 entropy T*S EENTRO = 0.04308006 eigenvalues EBANDS = -2217.23489900 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33103781 eV energy without entropy = -383.37411787 energy(sigma->0) = -383.34539783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1114057E-01 (-0.1149309E-01) number of electron 184.0000000 magnetization augmentation part 6.1554934 magnetization Broyden mixing: rms(total) = 0.99604E-01 rms(broyden)= 0.99375E-01 rms(prec ) = 0.11422E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1323 2.0698 2.0698 1.0827 1.0827 0.6302 0.6302 0.3606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21140.80054591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69895574 PAW double counting = 19022.85358809 -18878.49465886 entropy T*S EENTRO = 0.03967387 eigenvalues EBANDS = -2201.52405637 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31989725 eV energy without entropy = -383.35957112 energy(sigma->0) = -383.33312187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2962413E-01 (-0.1034640E-01) number of electron 184.0000000 magnetization augmentation part 6.1565047 magnetization Broyden mixing: rms(total) = 0.30787E-01 rms(broyden)= 0.30552E-01 rms(prec ) = 0.45009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 2.4764 2.4764 1.0946 1.0946 0.8627 0.6018 0.6018 0.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21150.67512857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.85895096 PAW double counting = 19013.12739581 -18868.74207258 entropy T*S EENTRO = 0.04088463 eigenvalues EBANDS = -2191.80744954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29027312 eV energy without entropy = -383.33115775 energy(sigma->0) = -383.30390133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8430917E-02 (-0.2007998E-02) number of electron 184.0000000 magnetization augmentation part 6.1513076 magnetization Broyden mixing: rms(total) = 0.27947E-01 rms(broyden)= 0.27930E-01 rms(prec ) = 0.37587E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2340 2.7026 2.7026 1.1353 1.1353 0.9747 0.8140 0.8140 0.4135 0.4135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21169.99425967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18619310 PAW double counting = 19011.82696157 -18867.40775571 entropy T*S EENTRO = 0.04075399 eigenvalues EBANDS = -2172.84088166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28184220 eV energy without entropy = -383.32259619 energy(sigma->0) = -383.29542686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2351437E-02 (-0.1121034E-02) number of electron 184.0000000 magnetization augmentation part 6.1491704 magnetization Broyden mixing: rms(total) = 0.15498E-01 rms(broyden)= 0.15465E-01 rms(prec ) = 0.22877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2314 3.1568 2.5290 1.1722 1.1722 1.0171 0.8768 0.8768 0.6584 0.4273 0.4273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21181.86003970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33057469 PAW double counting = 18993.39805854 -18848.96428072 entropy T*S EENTRO = 0.04070726 eigenvalues EBANDS = -2161.13635989 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28419364 eV energy without entropy = -383.32490090 energy(sigma->0) = -383.29776272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7429324E-02 (-0.3682788E-03) number of electron 184.0000000 magnetization augmentation part 6.1495621 magnetization Broyden mixing: rms(total) = 0.16880E-01 rms(broyden)= 0.16867E-01 rms(prec ) = 0.22062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 4.1151 2.4843 2.0103 1.1635 1.1635 0.8553 0.8553 0.9234 0.7328 0.4184 0.4184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21189.66676859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39041941 PAW double counting = 18976.42112880 -18831.97709023 entropy T*S EENTRO = 0.04084612 eigenvalues EBANDS = -2153.40730466 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29162296 eV energy without entropy = -383.33246909 energy(sigma->0) = -383.30523834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1383193E-01 (-0.8893470E-03) number of electron 184.0000000 magnetization augmentation part 6.1496168 magnetization Broyden mixing: rms(total) = 0.17086E-01 rms(broyden)= 0.17010E-01 rms(prec ) = 0.19589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 4.5952 2.4859 2.2610 1.1546 1.1546 0.9872 0.8654 0.8654 0.6447 0.6447 0.4133 0.4133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21201.91227653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47622510 PAW double counting = 18956.65090009 -18812.20065884 entropy T*S EENTRO = 0.04125485 eigenvalues EBANDS = -2141.26804577 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30545489 eV energy without entropy = -383.34670974 energy(sigma->0) = -383.31920651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4589421E-02 (-0.2153618E-03) number of electron 184.0000000 magnetization augmentation part 6.1497760 magnetization Broyden mixing: rms(total) = 0.84411E-02 rms(broyden)= 0.84322E-02 rms(prec ) = 0.99746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 4.8895 2.4384 2.4384 1.1159 1.1159 1.0543 0.9348 0.9348 0.7635 0.7635 0.4163 0.4163 0.5541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21204.60327902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48891536 PAW double counting = 18954.27201784 -18809.82162136 entropy T*S EENTRO = 0.04085434 eigenvalues EBANDS = -2138.59407766 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31004431 eV energy without entropy = -383.35089866 energy(sigma->0) = -383.32366243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7021550E-02 (-0.7726629E-04) number of electron 184.0000000 magnetization augmentation part 6.1490721 magnetization Broyden mixing: rms(total) = 0.48647E-02 rms(broyden)= 0.48591E-02 rms(prec ) = 0.61719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 5.4548 2.6941 2.4647 1.2857 1.2857 1.1699 0.9515 0.9515 0.8219 0.8219 0.6919 0.6919 0.4150 0.4150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21206.45192171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49180923 PAW double counting = 18960.43549026 -18815.98709530 entropy T*S EENTRO = 0.04075661 eigenvalues EBANDS = -2136.75325114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31706586 eV energy without entropy = -383.35782247 energy(sigma->0) = -383.33065140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7931659E-02 (-0.5044682E-04) number of electron 184.0000000 magnetization augmentation part 6.1486889 magnetization Broyden mixing: rms(total) = 0.33475E-02 rms(broyden)= 0.33445E-02 rms(prec ) = 0.41545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 6.3091 2.8557 2.3929 1.8388 1.1868 1.1868 0.9438 0.9438 0.8220 0.8220 0.9072 0.4151 0.4151 0.6852 0.6852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21208.46756230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48982971 PAW double counting = 18967.20295198 -18822.75453197 entropy T*S EENTRO = 0.04065436 eigenvalues EBANDS = -2134.74348548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32499752 eV energy without entropy = -383.36565188 energy(sigma->0) = -383.33854897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4421966E-02 (-0.2131273E-04) number of electron 184.0000000 magnetization augmentation part 6.1486074 magnetization Broyden mixing: rms(total) = 0.28474E-02 rms(broyden)= 0.28411E-02 rms(prec ) = 0.34071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5623 6.9164 3.3279 2.3487 1.9622 1.1496 1.1496 1.2209 1.2209 0.8794 0.8794 0.8143 0.8143 0.8181 0.4151 0.4151 0.6645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21209.45029775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48591388 PAW double counting = 18968.92563839 -18824.47572634 entropy T*S EENTRO = 0.04054815 eigenvalues EBANDS = -2133.76264201 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32941949 eV energy without entropy = -383.36996764 energy(sigma->0) = -383.34293554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3857868E-02 (-0.2645257E-04) number of electron 184.0000000 magnetization augmentation part 6.1487555 magnetization Broyden mixing: rms(total) = 0.14704E-02 rms(broyden)= 0.14633E-02 rms(prec ) = 0.18549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6316 7.6032 3.8115 2.3418 2.3418 1.1903 1.1903 1.2556 1.2556 1.0374 0.8528 0.8528 0.8425 0.8425 0.8186 0.4151 0.4151 0.6703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21209.90559387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47812127 PAW double counting = 18969.84925657 -18825.39879226 entropy T*S EENTRO = 0.04051408 eigenvalues EBANDS = -2133.30392934 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33327736 eV energy without entropy = -383.37379144 energy(sigma->0) = -383.34678205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2139480E-02 (-0.1196117E-04) number of electron 184.0000000 magnetization augmentation part 6.1487487 magnetization Broyden mixing: rms(total) = 0.92482E-03 rms(broyden)= 0.92170E-03 rms(prec ) = 0.11466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 7.8116 4.1373 2.5078 2.5078 1.2134 1.2134 1.3207 1.3207 1.0725 0.9956 0.9956 0.8350 0.8350 0.7850 0.7850 0.6639 0.4151 0.4151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.10953346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47433836 PAW double counting = 18971.35964041 -18826.90907426 entropy T*S EENTRO = 0.04041621 eigenvalues EBANDS = -2133.09835029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33541684 eV energy without entropy = -383.37583305 energy(sigma->0) = -383.34888891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.9114816E-03 (-0.3920043E-05) number of electron 184.0000000 magnetization augmentation part 6.1487123 magnetization Broyden mixing: rms(total) = 0.84031E-03 rms(broyden)= 0.84000E-03 rms(prec ) = 0.98554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7081 8.1116 4.8704 2.6072 2.6072 1.5463 1.5463 1.1761 1.1761 1.1691 1.0218 1.0218 0.8473 0.8473 0.8079 0.8079 0.4151 0.4151 0.7878 0.6715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.14535347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47273230 PAW double counting = 18970.98608253 -18826.53548607 entropy T*S EENTRO = 0.04038207 eigenvalues EBANDS = -2133.06183187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33632832 eV energy without entropy = -383.37671039 energy(sigma->0) = -383.34978901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5265799E-03 (-0.2262300E-05) number of electron 184.0000000 magnetization augmentation part 6.1486771 magnetization Broyden mixing: rms(total) = 0.36670E-03 rms(broyden)= 0.36294E-03 rms(prec ) = 0.45561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7229 8.3052 5.1768 2.6751 2.6751 1.6423 1.6423 1.1958 1.1958 1.2096 1.0967 1.0967 0.8482 0.8482 0.7999 0.7999 0.9240 0.8296 0.4151 0.4151 0.6675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.19330045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47233539 PAW double counting = 18970.76386922 -18826.31355918 entropy T*S EENTRO = 0.04036724 eigenvalues EBANDS = -2133.01371330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33685490 eV energy without entropy = -383.37722214 energy(sigma->0) = -383.35031064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1867250E-03 (-0.4861386E-06) number of electron 184.0000000 magnetization augmentation part 6.1486676 magnetization Broyden mixing: rms(total) = 0.33108E-03 rms(broyden)= 0.33072E-03 rms(prec ) = 0.39500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7594 8.4367 5.5862 3.0620 2.5678 2.0867 1.1773 1.1773 1.3684 1.3684 1.2989 1.2989 0.8485 0.8485 0.9120 0.9120 0.8269 0.8269 0.8452 0.4151 0.4151 0.6677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.21590961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47231997 PAW double counting = 18970.37059701 -18825.92033649 entropy T*S EENTRO = 0.04034775 eigenvalues EBANDS = -2132.99120643 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33704162 eV energy without entropy = -383.37738937 energy(sigma->0) = -383.35049087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1324811E-03 (-0.4625518E-06) number of electron 184.0000000 magnetization augmentation part 6.1486824 magnetization Broyden mixing: rms(total) = 0.16695E-03 rms(broyden)= 0.16612E-03 rms(prec ) = 0.20322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7712 8.5628 5.7525 3.2760 2.5243 2.1831 1.7136 1.2115 1.2115 1.3343 1.3343 0.4151 0.4151 1.0915 1.0915 0.8489 0.8489 1.0048 1.0048 0.8154 0.8154 0.8423 0.6682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.23022964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47211782 PAW double counting = 18970.04116260 -18825.59090492 entropy T*S EENTRO = 0.04032141 eigenvalues EBANDS = -2132.97678758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33717410 eV energy without entropy = -383.37749552 energy(sigma->0) = -383.35061458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4911410E-04 (-0.1771829E-06) number of electron 184.0000000 magnetization augmentation part 6.1486854 magnetization Broyden mixing: rms(total) = 0.12306E-03 rms(broyden)= 0.12289E-03 rms(prec ) = 0.15116E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 8.6959 6.1321 3.9041 2.5806 2.4527 1.8775 1.4105 1.4105 1.2076 1.2076 1.2282 1.2282 0.4151 0.4151 0.8469 0.8469 0.9561 0.9561 0.8162 0.8162 0.6683 0.8102 0.8773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.24561574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47224544 PAW double counting = 18970.00715389 -18825.55692069 entropy T*S EENTRO = 0.04030599 eigenvalues EBANDS = -2132.96153829 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33722322 eV energy without entropy = -383.37752921 energy(sigma->0) = -383.35065855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3732187E-04 (-0.1913857E-06) number of electron 184.0000000 magnetization augmentation part 6.1486835 magnetization Broyden mixing: rms(total) = 0.10634E-03 rms(broyden)= 0.10620E-03 rms(prec ) = 0.11739E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8146 8.7591 6.4660 4.0969 2.5876 2.5876 2.0421 1.2236 1.2236 1.2183 1.2183 0.4151 0.4151 1.2583 1.2583 0.8474 0.8474 1.0863 1.0863 0.8123 0.8123 0.6681 0.9468 0.8367 0.8367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.25971139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47237183 PAW double counting = 18969.98452800 -18825.53431213 entropy T*S EENTRO = 0.04029180 eigenvalues EBANDS = -2132.94757485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33726054 eV energy without entropy = -383.37755234 energy(sigma->0) = -383.35069114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.8999898E-05 (-0.6437829E-07) number of electron 184.0000000 magnetization augmentation part 6.1486835 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14852.66544059 -Hartree energ DENC = -21210.26162418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47234572 PAW double counting = 18970.03157054 -18825.58133200 entropy T*S EENTRO = 0.04028490 eigenvalues EBANDS = -2132.94566071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33726954 eV energy without entropy = -383.37755444 energy(sigma->0) = -383.35069784 -------------------------------------------------------------------------------------------------------- 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 -57.5504 2 -57.3844 3 -57.9442 4 -57.6622 5 -57.5381 6 -58.0448 7 -93.0213 8 -93.4937 9 -92.9895 10 -92.7376 11 -92.7082 12 -93.1941 13 -93.5995 14 -93.1557 15 -92.7862 16 -92.8752 17 -79.3279 18 -79.6573 19 -80.4025 20 -80.2187 21 -79.6058 22 -79.8527 23 -80.5318 24 -80.3040 25 -71.9087 26 -72.1543 27 -72.1615 28 -71.9360 29 -72.3960 30 -72.2309 31 -41.6670 32 -41.5732 33 -43.3776 34 -41.1810 35 -41.1373 36 -41.2417 37 -41.7425 38 -41.7773 39 -41.7112 40 -44.7273 41 -44.6673 42 -39.6918 43 -39.6848 44 -39.7245 45 -39.6857 46 -39.6729 47 -39.7646 48 -42.8497 49 -42.8716 50 -42.8254 51 -42.9118 52 -41.8102 53 -41.7309 54 -43.6313 55 -41.4008 56 -41.3963 57 -41.5409 58 -41.8369 59 -41.8676 60 -41.8156 61 -44.8510 62 -44.7434 63 -39.9372 64 -39.8833 65 -39.8175 66 -39.8267 67 -39.7603 68 -39.8648 69 -43.1576 70 -43.1668 71 -42.9401 72 -42.9547 E-fermi : -5.1182 XC(G=0): -1.0261 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0886 2.00000 2 -24.9788 2.00000 3 -24.5316 2.00000 4 -24.4234 2.00000 5 -24.2328 2.00000 6 -24.0196 2.00000 7 -23.7196 2.00000 8 -23.4862 2.00000 9 -20.6258 2.00000 10 -20.4973 2.00000 11 -20.3561 2.00000 12 -20.2759 2.00000 13 -19.5625 2.00000 14 -19.4793 2.00000 15 -17.3371 2.00000 16 -17.2003 2.00000 17 -16.8551 2.00000 18 -16.6675 2.00000 19 -16.4488 2.00000 20 -16.2393 2.00000 21 -13.7500 2.00000 22 -13.5614 2.00000 23 -13.4043 2.00000 24 -13.1866 2.00000 25 -12.8065 2.00000 26 -12.7596 2.00000 27 -12.5877 2.00000 28 -12.4840 2.00000 29 -12.2959 2.00000 30 -12.0881 2.00000 31 -11.7618 2.00000 32 -11.5739 2.00000 33 -11.5550 2.00000 34 -11.3542 2.00000 35 -11.2831 2.00000 36 -11.2271 2.00000 37 -10.6074 2.00000 38 -10.4809 2.00000 39 -10.2869 2.00000 40 -10.1463 2.00000 41 -10.0498 2.00000 42 -9.8963 2.00000 43 -9.8797 2.00000 44 -9.7585 2.00000 45 -9.6836 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98 -0.1183 -0.00000 99 -0.0272 -0.00000 100 0.0121 -0.00000 101 0.1691 -0.00000 102 0.2420 0.00000 103 0.2843 0.00000 104 0.3590 0.00000 105 0.3872 0.00000 106 0.4080 0.00000 107 0.5136 0.00000 108 0.5417 0.00000 109 0.5799 0.00000 110 0.6346 0.00000 111 0.6576 0.00000 112 0.6727 0.00000 113 0.6868 0.00000 114 0.7170 0.00000 115 0.7606 0.00000 116 0.7880 0.00000 117 0.8125 0.00000 118 0.8295 0.00000 119 0.8433 0.00000 120 0.8720 0.00000 121 0.9099 0.00000 122 0.9230 0.00000 123 0.9547 0.00000 124 1.0620 0.00000 125 1.0768 0.00000 126 1.0855 0.00000 127 1.1045 0.00000 128 1.1277 0.00000 129 1.1552 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.534 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 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-------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4923.05532 4301.98660 5627.61077 683.51669 -463.17109 1304.29615 Hartree 6889.14452 6436.44121 7884.68300 585.38040 -390.57212 1252.22079 E(xc) -723.97771 -724.37397 -724.16369 0.25566 -0.29338 -0.01959 Local -13802.79007-12727.73174-15480.59551 -1261.90715 832.02116 -2558.75693 n-local -65.63701 -62.66006 -64.21030 -0.20525 -0.35587 -1.56626 augment 10.93158 10.18171 10.05245 -0.34475 1.46557 -0.02001 Kinetic 2747.64422 2743.03204 2723.21558 -5.90720 21.14697 5.38384 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.8663929 -10.3614753 -10.6449511 0.7884040 0.2412330 1.5379934 in kB -1.5783926 -1.8445468 -1.8950110 0.1403514 0.0429442 0.2737931 external PRESSURE = -1.7726501 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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-0.020585 -0.016673 -0.020295 5.06702 10.70463 3.68748 -0.002685 0.010125 -0.005364 10.82792 10.78218 5.41502 0.000164 -0.029808 0.014982 13.48580 9.48070 5.41019 -0.170302 0.063961 -0.151021 11.25789 8.43540 7.28534 -0.036640 0.042537 0.038593 18.17819 11.51039 6.57584 -0.058664 -0.004441 0.191723 19.26779 14.51452 6.61340 0.054628 0.039071 0.011013 19.06478 8.45004 6.51503 -0.053604 -0.045754 -0.043031 17.11642 6.42440 5.45877 0.060081 -0.158380 -0.027452 16.96338 7.34075 8.38710 -0.177294 0.005265 -0.292586 8.46254 10.45578 2.80694 0.005915 -0.014923 -0.008677 9.28323 10.20347 5.33824 -0.005960 0.027679 0.013702 5.80210 11.22432 2.27407 -0.002529 0.000827 0.010901 4.00570 11.92601 4.09254 0.008359 -0.003164 -0.001208 18.07507 11.67298 4.93370 -0.031482 -0.020121 -0.025412 18.74967 10.00755 6.93242 0.048246 0.040378 0.007843 19.14223 14.29688 4.95690 0.008337 -0.006019 -0.014179 20.69561 15.34230 6.84983 -0.008632 0.032482 0.005977 11.85994 9.51795 6.04372 0.127678 0.002976 -0.091744 10.38470 9.19358 8.56594 -0.015861 0.000259 0.007589 14.08730 11.09929 5.46009 -0.102198 0.028843 -0.058191 17.70266 7.40662 6.78521 0.048243 0.094966 0.217709 18.02334 7.71760 9.68506 -0.108011 -0.035410 -0.025864 18.16547 5.16806 4.89714 0.028914 -0.000062 0.006764 6.11916 9.96364 5.77908 0.002421 0.003224 -0.003520 6.70306 11.55252 5.26421 -0.000034 -0.004733 -0.006407 7.69774 10.86020 2.34651 -0.007611 0.002492 -0.007366 7.87185 7.47204 5.15787 -0.000896 -0.003523 0.004479 8.97831 7.55126 3.76897 0.000839 -0.001992 0.001768 7.22342 7.59083 3.50004 0.000526 0.000842 0.001134 3.32442 9.23539 2.67025 -0.000193 0.000710 -0.000939 3.65406 8.75674 4.35407 -0.001345 0.002017 -0.001830 4.79213 8.31458 3.06696 -0.003617 -0.006475 -0.002271 5.24636 11.68432 1.62547 -0.006719 0.004878 -0.003245 3.15422 11.67968 4.48339 -0.010536 -0.013140 0.008178 11.32029 11.17982 4.06824 -0.011888 0.001885 -0.012244 10.79601 11.95725 6.33286 -0.002922 0.009059 0.003157 14.22445 8.45486 6.21033 0.028029 0.004418 0.003680 13.56508 9.12774 3.95962 -0.043603 -0.085475 0.027211 10.31621 7.45489 6.67921 -0.032675 -0.046641 0.003188 12.44460 7.75326 7.87092 0.012470 -0.012234 0.008237 9.43611 9.52408 8.39893 0.033732 -0.009076 0.008863 10.86592 9.80300 9.22452 -0.021000 -0.010094 -0.017256 14.83458 11.37356 4.82221 -0.051224 -0.037302 -0.056040 14.24846 11.53454 6.36648 -0.185636 0.034142 -0.101843 19.21498 12.81090 8.38181 0.027298 0.004130 0.002912 20.36992 12.40916 7.10128 0.114231 0.040802 0.015121 18.45152 12.51356 4.59867 -0.001155 0.033772 -0.018291 16.47150 11.44028 8.42975 0.124204 0.100884 -0.025878 15.87265 10.86509 6.86993 0.067201 0.001292 0.109089 16.02457 12.62015 7.15384 0.008412 -0.000649 0.043975 17.81733 16.53142 6.84448 0.002528 -0.005991 -0.000288 17.90188 15.63344 8.37937 0.004949 -0.000982 -0.002896 16.87777 15.04057 7.05812 -0.011165 -0.002665 -0.001499 19.37960 15.04607 4.38786 0.001306 -0.000347 -0.005991 20.70623 16.04292 7.51972 -0.000979 -0.005583 -0.011673 19.40870 8.35130 5.06388 0.010403 -0.002635 -0.004718 20.23924 8.04554 7.33727 0.024244 -0.014598 0.020960 15.86466 5.78444 5.95268 -0.015756 0.002092 0.008541 16.87201 7.28026 4.26778 -0.010404 0.038447 -0.040081 15.84560 8.33096 8.48274 0.062997 -0.045457 0.029356 16.44653 5.95247 8.56075 0.014839 -0.001070 0.027758 18.21450 8.68510 9.91269 0.034375 0.196157 0.066231 18.82700 7.13651 9.88506 0.194487 -0.133809 0.067607 18.90629 5.39146 4.23386 -0.059155 -0.019652 0.052550 18.45325 4.41168 5.51755 -0.029973 0.067128 -0.063281 ----------------------------------------------------------------------------------- total drift: -0.009329 -0.044304 -0.018714 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3372695403 eV energy without entropy= -383.3775544363 energy(sigma->0) = -383.35069784 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 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 2.184 5 0.674 1.511 0.017 2.202 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.334 1.961 8 0.672 0.958 0.317 1.947 9 0.678 0.961 0.266 1.905 10 0.679 0.985 0.238 1.902 11 0.679 0.983 0.236 1.899 12 0.666 0.966 0.340 1.973 13 0.672 0.960 0.318 1.951 14 0.674 0.967 0.275 1.915 15 0.679 0.982 0.237 1.897 16 0.680 0.979 0.235 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.950 0.010 4.204 22 1.234 2.979 0.005 4.217 23 1.242 2.953 0.010 4.205 24 1.245 2.944 0.010 4.199 25 0.974 2.196 0.006 3.175 26 0.963 2.234 0.014 3.211 27 0.969 2.232 0.014 3.214 28 0.974 2.195 0.006 3.175 29 0.963 2.244 0.014 3.222 30 0.963 2.231 0.014 3.208 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 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 0.155 55 0.161 0.002 0.000 0.164 56 0.162 0.002 0.000 0.164 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.164 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 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.162 0.004 0.000 0.166 70 0.163 0.004 0.000 0.167 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 563032. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8000. 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): 677.098 User time (sec): 604.301 System time (sec): 72.797 Elapsed time (sec): 678.488 Maximum memory used (kb): 1293200. Average memory used (kb): N/A Minor page faults: 363858 Major page faults: 0 Voluntary context switches: 12878