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 00:32:36 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.548 0.583 0.486- 56 1.09 57 1.10 55 1.10 12 1.85 6 0.592 0.777 0.482- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.365- 45 1.48 44 1.50 25 1.73 27 1.74 11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.75 12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.73 28 1.75 16 0.563 0.368 0.555- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.285 0.522 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 14 1.64 12 1.64 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.75 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.472 0.555 0.367- 51 1.01 50 1.01 10 1.74 28 0.588 0.371 0.448- 14 1.73 15 1.75 16 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.295- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.559 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.456 0.269- 10 1.48 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.568 0.327- 27 1.01 51 0.477 0.576 0.427- 27 1.01 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.546 0.572 0.558- 5 1.10 56 0.528 0.544 0.455- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.612 0.221 0.364- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.218174000 0.526323220 0.331057170 0.270172610 0.396164330 0.282220740 0.139967770 0.455088400 0.232332830 0.642236230 0.639621270 0.481533960 0.547614030 0.583021300 0.485942490 0.592069190 0.776612450 0.481502830 0.272122540 0.489358620 0.289288920 0.171498070 0.534815560 0.250049890 0.363607990 0.538508970 0.365234250 0.451700140 0.473000660 0.364633230 0.377867480 0.421451020 0.489995800 0.603294990 0.575968810 0.434262650 0.639659210 0.726138790 0.436761250 0.632787210 0.423030590 0.430187250 0.568061420 0.321481100 0.359761860 0.562740060 0.367582420 0.554516450 0.284716640 0.522384580 0.191455010 0.312117420 0.509687890 0.360178430 0.196007020 0.560702030 0.155823420 0.136160690 0.595872330 0.277029110 0.599860430 0.584063850 0.324421690 0.622254650 0.500896440 0.457930160 0.635298240 0.715372530 0.326257350 0.687230680 0.767557610 0.452420490 0.398063800 0.475489290 0.407159830 0.348782940 0.459210170 0.575221250 0.471559630 0.554521700 0.367363820 0.587505990 0.370859970 0.448204090 0.598020940 0.386273050 0.641300440 0.602962510 0.258816540 0.322226110 0.206590280 0.497688990 0.389538330 0.226047930 0.577136430 0.355231980 0.259197570 0.542529340 0.160685150 0.265013630 0.373157350 0.348034840 0.301884260 0.377101370 0.255472730 0.243392580 0.379038430 0.237536420 0.113448300 0.461276110 0.182271680 0.124425260 0.437337380 0.294520350 0.162373340 0.415280950 0.208714620 0.177491850 0.583738910 0.112558820 0.107765800 0.583551600 0.303087870 0.379958370 0.558500160 0.275471980 0.362477200 0.597313920 0.426315940 0.476800070 0.422215250 0.418378400 0.454918250 0.456322660 0.268794960 0.346499820 0.372276710 0.449447010 0.417422630 0.387182310 0.528914870 0.317227970 0.475689360 0.564173370 0.364806060 0.489581960 0.619085930 0.496873340 0.568368770 0.326591800 0.477127690 0.576229330 0.427263770 0.637861890 0.641020850 0.554544820 0.676201660 0.620822220 0.469153890 0.612482470 0.626236840 0.302315760 0.546227210 0.572194380 0.557675550 0.527678520 0.543904930 0.454751160 0.531612040 0.631220980 0.472563310 0.591303880 0.827043980 0.452077800 0.594111690 0.782145420 0.554444230 0.559991960 0.752489100 0.466294970 0.643357860 0.752771720 0.288338670 0.687608210 0.802575720 0.497030140 0.644356440 0.418040050 0.333344640 0.672009270 0.402762210 0.484900720 0.526204680 0.289712110 0.392593350 0.559772100 0.364516100 0.280253780 0.525661660 0.416987280 0.561316560 0.545613590 0.298084100 0.566526650 0.604610220 0.434949690 0.656710710 0.625139480 0.357167520 0.654883010 0.627544900 0.270045980 0.278170900 0.612471400 0.221218980 0.363553930 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) 0.21817400 0.52632322 0.33105717 0.27017261 0.39616433 0.28222074 0.13996777 0.45508840 0.23233283 0.64223623 0.63962127 0.48153396 0.54761403 0.58302130 0.48594249 0.59206919 0.77661245 0.48150283 0.27212254 0.48935862 0.28928892 0.17149807 0.53481556 0.25004989 0.36360799 0.53850897 0.36523425 0.45170014 0.47300066 0.36463323 0.37786748 0.42145102 0.48999580 0.60329499 0.57596881 0.43426265 0.63965921 0.72613879 0.43676125 0.63278721 0.42303059 0.43018725 0.56806142 0.32148110 0.35976186 0.56274006 0.36758242 0.55451645 0.28471664 0.52238458 0.19145501 0.31211742 0.50968789 0.36017843 0.19600702 0.56070203 0.15582342 0.13616069 0.59587233 0.27702911 0.59986043 0.58406385 0.32442169 0.62225465 0.50089644 0.45793016 0.63529824 0.71537253 0.32625735 0.68723068 0.76755761 0.45242049 0.39806380 0.47548929 0.40715983 0.34878294 0.45921017 0.57522125 0.47155963 0.55452170 0.36736382 0.58750599 0.37085997 0.44820409 0.59802094 0.38627305 0.64130044 0.60296251 0.25881654 0.32222611 0.20659028 0.49768899 0.38953833 0.22604793 0.57713643 0.35523198 0.25919757 0.54252934 0.16068515 0.26501363 0.37315735 0.34803484 0.30188426 0.37710137 0.25547273 0.24339258 0.37903843 0.23753642 0.11344830 0.46127611 0.18227168 0.12442526 0.43733738 0.29452035 0.16237334 0.41528095 0.20871462 0.17749185 0.58373891 0.11255882 0.10776580 0.58355160 0.30308787 0.37995837 0.55850016 0.27547198 0.36247720 0.59731392 0.42631594 0.47680007 0.42221525 0.41837840 0.45491825 0.45632266 0.26879496 0.34649982 0.37227671 0.44944701 0.41742263 0.38718231 0.52891487 0.31722797 0.47568936 0.56417337 0.36480606 0.48958196 0.61908593 0.49687334 0.56836877 0.32659180 0.47712769 0.57622933 0.42726377 0.63786189 0.64102085 0.55454482 0.67620166 0.62082222 0.46915389 0.61248247 0.62623684 0.30231576 0.54622721 0.57219438 0.55767555 0.52767852 0.54390493 0.45475116 0.53161204 0.63122098 0.47256331 0.59130388 0.82704398 0.45207780 0.59411169 0.78214542 0.55444423 0.55999196 0.75248910 0.46629497 0.64335786 0.75277172 0.28833867 0.68760821 0.80257572 0.49703014 0.64435644 0.41804005 0.33334464 0.67200927 0.40276221 0.48490072 0.52620468 0.28971211 0.39259335 0.55977210 0.36451610 0.28025378 0.52566166 0.41698728 0.56131656 0.54561359 0.29808410 0.56652665 0.60461022 0.43494969 0.65671071 0.62513948 0.35716752 0.65488301 0.62754490 0.27004598 0.27817090 0.61247140 0.22121898 0.36355393 position of ions in cartesian coordinates (Angst): 6.54522000 10.52646440 4.96585755 8.10517830 7.92328660 4.23331110 4.19903310 9.10176800 3.48499245 19.26708690 12.79242540 7.22300940 16.42842090 11.66042600 7.28913735 17.76207570 15.53224900 7.22254245 8.16367620 9.78717240 4.33933380 5.14494210 10.69631120 3.75074835 10.90823970 10.77017940 5.47851375 13.55100420 9.46001320 5.46949845 11.33602440 8.42902040 7.34993700 18.09884970 11.51937620 6.51393975 19.18977630 14.52277580 6.55141875 18.98361630 8.46061180 6.45280875 17.04184260 6.42962200 5.39642790 16.88220180 7.35164840 8.31774675 8.54149920 10.44769160 2.87182515 9.36352260 10.19375780 5.40267645 5.88021060 11.21404060 2.33735130 4.08482070 11.91744660 4.15543665 17.99581290 11.68127700 4.86632535 18.66763950 10.01792880 6.86895240 19.05894720 14.30745060 4.89386025 20.61692040 15.35115220 6.78630735 11.94191400 9.50978580 6.10739745 10.46348820 9.18420340 8.62831875 14.14678890 11.09043400 5.51045730 17.62517970 7.41719940 6.72306135 17.94062820 7.72546100 9.61950660 18.08887530 5.17633080 4.83339165 6.19770840 9.95377980 5.84307495 6.78143790 11.54272860 5.32847970 7.77592710 10.85058680 2.41027725 7.95040890 7.46314700 5.22052260 9.05652780 7.54202740 3.83209095 7.30177740 7.58076860 3.56304630 3.40344900 9.22552220 2.73407520 3.73275780 8.74674760 4.41780525 4.87120020 8.30561900 3.13071930 5.32475550 11.67477820 1.68838230 3.23297400 11.67103200 4.54631805 11.39875110 11.17000320 4.13207970 10.87431600 11.94627840 6.39473910 14.30400210 8.44430500 6.27567600 13.64754750 9.12645320 4.03192440 10.39499460 7.44553420 6.74170515 12.52267890 7.74364620 7.93372305 9.51683910 9.51378720 8.46260055 10.94418180 9.79163920 9.28628895 14.90620020 11.36737540 4.89887700 14.31383070 11.52458660 6.40895655 19.13585670 12.82041700 8.31817230 20.28604980 12.41644440 7.03730835 18.37447410 12.52473680 4.53473640 16.38681630 11.44388760 8.36513325 15.83035560 10.87809860 6.82126740 15.94836120 12.62441960 7.08844965 17.73911640 16.54087960 6.78116700 17.82335070 15.64290840 8.31666345 16.79975880 15.04978200 6.99442455 19.30073580 15.05543440 4.32508005 20.62824630 16.05151440 7.45545210 19.33069320 8.36080100 5.00016960 20.16027810 8.05524420 7.27351080 15.78614040 5.79424220 5.88890025 16.79316300 7.29032200 4.20380670 15.76984980 8.33974560 8.41974840 16.36840770 5.96168200 8.49789975 18.13830660 8.69899380 9.85066065 18.75418440 7.14335040 9.82324515 18.82634700 5.40091960 4.17256350 18.37414200 4.42437960 5.45330895 -------------------------------------------------------------------------------------------------------- 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 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2391 Maximum index for augmentation-charges 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) : 0.1452604E+04 (-0.4424562E+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 = 15100.38901501 -Hartree energ DENC = -20613.95565215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51019632 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03395829 eigenvalues EBANDS = -1104.15549958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.60405350 eV energy without entropy = 1452.63801179 energy(sigma->0) = 1452.61537293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223497E+04 (-0.1147714E+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 = 15100.38901501 -Hartree energ DENC = -20613.95565215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51019632 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05528298 eigenvalues EBANDS = -2327.74202823 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.10676611 eV energy without entropy = 229.05148313 energy(sigma->0) = 229.08833845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5902784E+03 (-0.5868693E+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 = 15100.38901501 -Hartree energ DENC = -20613.95565215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51019632 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03405307 eigenvalues EBANDS = -2917.99923742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.17167298 eV energy without entropy = -361.20572605 energy(sigma->0) = -361.18302400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7178410E+02 (-0.7152003E+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 = 15100.38901501 -Hartree energ DENC = -20613.95565215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51019632 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03852228 eigenvalues EBANDS = -2989.78780756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.95577392 eV energy without entropy = -432.99429620 energy(sigma->0) = -432.96861468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1620676E+01 (-0.1617985E+01) number of electron 183.9999964 magnetization augmentation part 8.2848720 magnetization Broyden mixing: rms(total) = 0.42685E+01 rms(broyden)= 0.42660E+01 rms(prec ) = 0.44280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -20613.95565215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51019632 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03892195 eigenvalues EBANDS = -2991.40888287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.57644956 eV energy without entropy = -434.61537151 energy(sigma->0) = -434.58942354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4586832E+02 (-0.1474701E+02) number of electron 183.9999965 magnetization augmentation part 6.3920065 magnetization Broyden mixing: rms(total) = 0.20843E+01 rms(broyden)= 0.20836E+01 rms(prec ) = 0.21226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1534 1.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21042.28100191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.74211958 PAW double counting = 10145.05868067 -9999.57394604 entropy T*S EENTRO = 0.04895352 eigenvalues EBANDS = -2537.33365131 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.70812488 eV energy without entropy = -388.75707841 energy(sigma->0) = -388.72444273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3471083E+01 (-0.1321865E+01) number of electron 183.9999966 magnetization augmentation part 6.1033223 magnetization Broyden mixing: rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01 rms(prec ) = 0.10662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2890 1.2890 1.2890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21185.88715077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.92597386 PAW double counting = 15080.05013235 -14935.29941830 entropy T*S EENTRO = 0.03702813 eigenvalues EBANDS = -2397.69432759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23704171 eV energy without entropy = -385.27406984 energy(sigma->0) = -385.24938442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1435067E+01 (-0.2509827E+00) number of electron 183.9999966 magnetization augmentation part 6.1984621 magnetization Broyden mixing: rms(total) = 0.43435E+00 rms(broyden)= 0.43427E+00 rms(prec ) = 0.45344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.2567 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21260.26548852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.90779126 PAW double counting = 17328.71212325 -17184.17863446 entropy T*S EENTRO = 0.03882610 eigenvalues EBANDS = -2325.64731257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.80197434 eV energy without entropy = -383.84080044 energy(sigma->0) = -383.81491637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5297540E+00 (-0.1519013E+00) number of electron 183.9999964 magnetization augmentation part 6.1707150 magnetization Broyden mixing: rms(total) = 0.12859E+00 rms(broyden)= 0.12845E+00 rms(prec ) = 0.14720E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 2.2910 1.1168 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21342.03132903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.00532843 PAW double counting = 19001.25870671 -18857.03161995 entropy T*S EENTRO = 0.01888243 eigenvalues EBANDS = -2247.12290947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27222029 eV energy without entropy = -383.29110272 energy(sigma->0) = -383.27851443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.9054591E-01 (-0.1594686E-01) number of electron 183.9999964 magnetization augmentation part 6.1611126 magnetization Broyden mixing: rms(total) = 0.11875E+00 rms(broyden)= 0.11865E+00 rms(prec ) = 0.13744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2166 2.2663 1.1869 0.8938 0.8680 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21360.67312844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49968085 PAW double counting = 19083.86754870 -18939.61427883 entropy T*S EENTRO = 0.05385943 eigenvalues EBANDS = -2228.94607669 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18167438 eV energy without entropy = -383.23553381 energy(sigma->0) = -383.19962752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.9859566E-02 (-0.5135642E-01) number of electron 183.9999966 magnetization augmentation part 6.1629666 magnetization Broyden mixing: rms(total) = 0.88967E-01 rms(broyden)= 0.88682E-01 rms(prec ) = 0.10409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.2827 1.3335 0.9814 0.9814 0.6243 0.6243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21369.41753257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62531498 PAW double counting = 19078.76807347 -18934.48106047 entropy T*S EENTRO = 0.04743887 eigenvalues EBANDS = -2220.34476969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17181481 eV energy without entropy = -383.21925368 energy(sigma->0) = -383.18762777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3171553E-01 (-0.6028677E-02) number of electron 183.9999966 magnetization augmentation part 6.1588124 magnetization Broyden mixing: rms(total) = 0.77804E-01 rms(broyden)= 0.77709E-01 rms(prec ) = 0.92611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 2.2774 1.2926 1.0491 1.0491 0.9363 0.4962 0.4962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21381.23409342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.88567276 PAW double counting = 19106.33650833 -18962.02394398 entropy T*S EENTRO = 0.05263768 eigenvalues EBANDS = -2208.78760127 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14009929 eV energy without entropy = -383.19273697 energy(sigma->0) = -383.15764518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.4877457E-02 (-0.1237561E-01) number of electron 183.9999966 magnetization augmentation part 6.1585359 magnetization Broyden mixing: rms(total) = 0.82913E-01 rms(broyden)= 0.82744E-01 rms(prec ) = 0.95803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1337 2.2287 2.2287 1.0897 1.0897 0.7218 0.6537 0.6537 0.4038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21387.81473736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98621035 PAW double counting = 19099.86700163 -18955.53706718 entropy T*S EENTRO = 0.05482314 eigenvalues EBANDS = -2202.32217300 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13522183 eV energy without entropy = -383.19004497 energy(sigma->0) = -383.15349621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2249227E-01 (-0.1514816E-02) number of electron 183.9999965 magnetization augmentation part 6.1555004 magnetization Broyden mixing: rms(total) = 0.40603E-01 rms(broyden)= 0.40391E-01 rms(prec ) = 0.51449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1559 2.4938 2.4938 1.1083 1.1083 0.9013 0.6403 0.6403 0.5085 0.5085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21406.98979327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27228770 PAW double counting = 19061.60360791 -18917.21712094 entropy T*S EENTRO = 0.05047787 eigenvalues EBANDS = -2183.46290942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11272956 eV energy without entropy = -383.16320743 energy(sigma->0) = -383.12955551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2108375E-02 (-0.3265009E-02) number of electron 183.9999965 magnetization augmentation part 6.1541157 magnetization Broyden mixing: rms(total) = 0.40120E-01 rms(broyden)= 0.40044E-01 rms(prec ) = 0.47918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1589 2.7172 2.7172 1.1019 1.1019 0.9896 0.5945 0.5945 0.6953 0.6953 0.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21419.09255843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46348742 PAW double counting = 19061.46237328 -18917.05813138 entropy T*S EENTRO = 0.05264542 eigenvalues EBANDS = -2171.56915809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11062118 eV energy without entropy = -383.16326660 energy(sigma->0) = -383.12816966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1679179E-02 (-0.9965324E-03) number of electron 183.9999965 magnetization augmentation part 6.1514187 magnetization Broyden mixing: rms(total) = 0.31043E-01 rms(broyden)= 0.30872E-01 rms(prec ) = 0.37590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 3.2340 2.5021 1.1940 1.1940 1.0730 0.6423 0.6423 0.6603 0.6771 0.6771 0.3720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21429.13871238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.59623443 PAW double counting = 19047.16752725 -18902.74987983 entropy T*S EENTRO = 0.04979487 eigenvalues EBANDS = -2161.66798530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11230036 eV energy without entropy = -383.16209523 energy(sigma->0) = -383.12889865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6972274E-02 (-0.1055540E-02) number of electron 183.9999965 magnetization augmentation part 6.1517750 magnetization Broyden mixing: rms(total) = 0.12082E-01 rms(broyden)= 0.12007E-01 rms(prec ) = 0.16997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2272 3.5900 2.5116 1.3547 1.3547 1.0205 1.0205 1.0141 0.6316 0.6316 0.6162 0.6162 0.3649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21437.20273941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66445284 PAW double counting = 19036.32410066 -18891.89888921 entropy T*S EENTRO = 0.05045583 eigenvalues EBANDS = -2153.68737395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11927264 eV energy without entropy = -383.16972846 energy(sigma->0) = -383.13609125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1148963E-01 (-0.3191516E-03) number of electron 183.9999965 magnetization augmentation part 6.1515428 magnetization Broyden mixing: rms(total) = 0.12979E-01 rms(broyden)= 0.12958E-01 rms(prec ) = 0.15817E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 4.7384 2.5223 2.1407 1.3142 1.1039 1.1039 0.8376 0.8376 0.6356 0.6356 0.6267 0.6267 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21445.32817120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71476463 PAW double counting = 19024.29371936 -18879.86294523 entropy T*S EENTRO = 0.05096005 eigenvalues EBANDS = -2145.62981049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13076227 eV energy without entropy = -383.18172232 energy(sigma->0) = -383.14774895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9368092E-02 (-0.2341143E-03) number of electron 183.9999965 magnetization augmentation part 6.1507773 magnetization Broyden mixing: rms(total) = 0.78226E-02 rms(broyden)= 0.77807E-02 rms(prec ) = 0.92088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 5.5636 2.5771 2.4814 1.0761 1.0761 1.1747 1.0349 1.0349 0.6345 0.6345 0.6782 0.6272 0.6272 0.3674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21452.01917992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75043732 PAW double counting = 19016.96729521 -18872.53501463 entropy T*S EENTRO = 0.05030720 eigenvalues EBANDS = -2138.98469614 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14013036 eV energy without entropy = -383.19043755 energy(sigma->0) = -383.15689942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.6065268E-02 (-0.1038714E-03) number of electron 183.9999965 magnetization augmentation part 6.1510691 magnetization Broyden mixing: rms(total) = 0.68500E-02 rms(broyden)= 0.68441E-02 rms(prec ) = 0.77354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3599 5.5684 2.5349 2.5349 1.0997 1.0997 1.1867 1.0823 1.0823 0.6370 0.6370 0.6841 0.6841 0.6002 0.6002 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21454.04174378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75131044 PAW double counting = 19017.81652994 -18873.38473098 entropy T*S EENTRO = 0.05032347 eigenvalues EBANDS = -2136.96860532 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14619563 eV energy without entropy = -383.19651910 energy(sigma->0) = -383.16297012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3691428E-02 (-0.1992247E-04) number of electron 183.9999965 magnetization augmentation part 6.1509011 magnetization Broyden mixing: rms(total) = 0.64774E-02 rms(broyden)= 0.64743E-02 rms(prec ) = 0.73149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 6.4652 3.0322 2.4000 1.5261 1.3752 1.3752 0.9309 0.9309 0.6342 0.6342 0.8699 0.8571 0.8571 0.6278 0.6278 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21454.47536475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.74827089 PAW double counting = 19022.64960289 -18878.21820685 entropy T*S EENTRO = 0.05024843 eigenvalues EBANDS = -2136.53515827 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14988706 eV energy without entropy = -383.20013548 energy(sigma->0) = -383.16663653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6591922E-02 (-0.4503342E-04) number of electron 183.9999965 magnetization augmentation part 6.1510923 magnetization Broyden mixing: rms(total) = 0.27686E-02 rms(broyden)= 0.27301E-02 rms(prec ) = 0.32221E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 6.9153 3.3793 2.3117 2.3117 1.1506 1.1506 0.9512 0.9512 1.0147 0.8830 0.8830 0.6340 0.6340 0.7076 0.6220 0.6220 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21455.68517978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73739431 PAW double counting = 19027.98433708 -18883.55208838 entropy T*S EENTRO = 0.05048000 eigenvalues EBANDS = -2135.32214281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15647898 eV energy without entropy = -383.20695898 energy(sigma->0) = -383.17330564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2458774E-02 (-0.1467727E-04) number of electron 183.9999965 magnetization augmentation part 6.1509515 magnetization Broyden mixing: rms(total) = 0.26244E-02 rms(broyden)= 0.26227E-02 rms(prec ) = 0.29442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 7.1902 3.3949 2.2949 2.2949 1.3884 0.9446 0.9446 1.1025 1.1025 1.0690 0.9719 0.6339 0.6339 0.7175 0.7175 0.6294 0.6294 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.03958343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73522714 PAW double counting = 19030.10631773 -18885.67414686 entropy T*S EENTRO = 0.05047738 eigenvalues EBANDS = -2134.96795032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15893775 eV energy without entropy = -383.20941513 energy(sigma->0) = -383.17576354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1383011E-02 (-0.6090323E-05) number of electron 183.9999965 magnetization augmentation part 6.1508007 magnetization Broyden mixing: rms(total) = 0.21469E-02 rms(broyden)= 0.21452E-02 rms(prec ) = 0.24441E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 7.5296 3.9705 2.4418 2.4418 1.4069 1.4069 0.9747 0.9747 1.0678 1.0678 1.0777 0.6341 0.6341 0.7819 0.7712 0.7712 0.6263 0.6263 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.21220588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73424166 PAW double counting = 19029.62898995 -18885.19683064 entropy T*S EENTRO = 0.05048747 eigenvalues EBANDS = -2134.79572393 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16032076 eV energy without entropy = -383.21080824 energy(sigma->0) = -383.17714992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1248302E-02 (-0.7440069E-05) number of electron 183.9999965 magnetization augmentation part 6.1507195 magnetization Broyden mixing: rms(total) = 0.12285E-02 rms(broyden)= 0.12159E-02 rms(prec ) = 0.14051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6028 7.9639 4.4693 2.5102 2.5102 1.5366 1.5366 0.9855 0.9855 1.1205 1.1205 1.1720 0.6341 0.6341 0.9480 0.7783 0.7783 0.7517 0.6267 0.6267 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.30262297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73166102 PAW double counting = 19029.99730047 -18885.56529519 entropy T*S EENTRO = 0.05037510 eigenvalues EBANDS = -2134.70370810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16156906 eV energy without entropy = -383.21194417 energy(sigma->0) = -383.17836076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.5618850E-03 (-0.2901101E-05) number of electron 183.9999965 magnetization augmentation part 6.1507450 magnetization Broyden mixing: rms(total) = 0.98542E-03 rms(broyden)= 0.98478E-03 rms(prec ) = 0.10942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6015 8.1131 4.8648 2.5844 2.5844 1.8177 1.5337 0.9907 0.9907 0.6341 0.6341 0.9752 0.9752 1.0324 1.0324 0.3673 0.8826 0.8826 0.6262 0.6262 0.7417 0.7417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.35815710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73080076 PAW double counting = 19029.77482183 -18885.34278235 entropy T*S EENTRO = 0.05037033 eigenvalues EBANDS = -2134.64790501 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16213095 eV energy without entropy = -383.21250128 energy(sigma->0) = -383.17892106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2219523E-03 (-0.7723506E-06) number of electron 183.9999965 magnetization augmentation part 6.1507673 magnetization Broyden mixing: rms(total) = 0.42369E-03 rms(broyden)= 0.42136E-03 rms(prec ) = 0.48812E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6007 8.2694 4.9913 2.6209 2.6209 1.7387 1.7387 1.0578 1.0578 0.9698 0.9698 1.0729 1.0729 0.6341 0.6341 0.9388 0.9388 0.7634 0.7634 0.7402 0.6267 0.6267 0.3673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.37220137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73024468 PAW double counting = 19029.22337643 -18884.79134266 entropy T*S EENTRO = 0.05039869 eigenvalues EBANDS = -2134.63354928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16235290 eV energy without entropy = -383.21275160 energy(sigma->0) = -383.17915247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1213557E-03 (-0.4756952E-06) number of electron 183.9999965 magnetization augmentation part 6.1507719 magnetization Broyden mixing: rms(total) = 0.28445E-03 rms(broyden)= 0.28395E-03 rms(prec ) = 0.33777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6284 8.3120 5.3906 2.7513 2.7513 1.8802 1.8802 1.3301 1.0301 1.0301 1.1367 1.1367 0.9016 0.9016 0.6341 0.6341 0.3673 0.9469 0.7904 0.7904 0.8022 0.8022 0.6264 0.6264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.38876151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73021699 PAW double counting = 19028.91877557 -18884.48671168 entropy T*S EENTRO = 0.05040579 eigenvalues EBANDS = -2134.61712003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16247426 eV energy without entropy = -383.21288005 energy(sigma->0) = -383.17927619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1405442E-03 (-0.3612542E-06) number of electron 183.9999965 magnetization augmentation part 6.1507647 magnetization Broyden mixing: rms(total) = 0.30443E-03 rms(broyden)= 0.30435E-03 rms(prec ) = 0.33510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 8.5916 5.7578 3.3018 2.3238 2.3238 1.7905 1.7088 1.0078 1.0078 0.9471 0.9471 0.6341 0.6341 1.1194 1.1194 0.3673 0.9370 0.9370 0.9441 0.6265 0.6265 0.7853 0.7853 0.7821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.40245896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73026165 PAW double counting = 19028.57556577 -18884.14349338 entropy T*S EENTRO = 0.05040088 eigenvalues EBANDS = -2134.60361137 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16261480 eV energy without entropy = -383.21301568 energy(sigma->0) = -383.17941509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.5878818E-04 (-0.2389613E-06) number of electron 183.9999965 magnetization augmentation part 6.1507799 magnetization Broyden mixing: rms(total) = 0.26525E-03 rms(broyden)= 0.26452E-03 rms(prec ) = 0.29319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6884 8.6535 6.0097 3.5468 2.3211 2.3211 1.9800 1.9800 1.0430 1.0430 0.6341 0.6341 0.9317 0.9317 0.3673 1.1354 1.1354 1.0632 1.0632 0.6265 0.6265 0.9225 0.9225 0.7813 0.7813 0.7557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.41890624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73037245 PAW double counting = 19028.65434816 -18884.22224779 entropy T*S EENTRO = 0.05041142 eigenvalues EBANDS = -2134.58737220 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16267359 eV energy without entropy = -383.21308501 energy(sigma->0) = -383.17947740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3042339E-04 (-0.2489608E-06) number of electron 183.9999965 magnetization augmentation part 6.1507890 magnetization Broyden mixing: rms(total) = 0.23571E-03 rms(broyden)= 0.23556E-03 rms(prec ) = 0.24889E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 8.6655 6.1673 3.5026 2.2840 2.2840 2.1924 2.1924 1.0325 1.0325 0.9693 0.9693 0.6341 0.6341 1.1156 1.1156 0.3673 1.0106 1.0106 0.6265 0.6265 0.9908 0.7825 0.7825 0.9112 0.7544 0.7544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.42559095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73038527 PAW double counting = 19028.83360309 -18884.40150726 entropy T*S EENTRO = 0.05040675 eigenvalues EBANDS = -2134.58072152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16270401 eV energy without entropy = -383.21311077 energy(sigma->0) = -383.17950626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7898425E-05 (-0.6786310E-07) number of electron 183.9999965 magnetization augmentation part 6.1507890 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15100.38901501 -Hartree energ DENC = -21456.42632237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73036185 PAW double counting = 19028.88781821 -18884.45574877 entropy T*S EENTRO = 0.05040558 eigenvalues EBANDS = -2134.57994701 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16271191 eV energy without entropy = -383.21311749 energy(sigma->0) = -383.17951377 -------------------------------------------------------------------------------------------------------- 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 -57.5669 2 -57.4031 3 -57.9537 4 -57.6456 5 -57.5227 6 -58.0362 7 -93.0451 8 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-.195E+01 0.541E+01 -.436E+01 0.630E-04 -.160E-03 0.155E-03 ----------------------------------------------------------------------------------------------- 0.366E+02 -.572E+02 -.318E+02 -.178E-12 -.398E-12 0.227E-12 -.366E+02 0.572E+02 0.318E+02 0.334E-03 0.320E-02 -.447E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54522 10.52646 4.96586 0.006919 -0.005882 -0.001726 8.10518 7.92329 4.23331 -0.006209 -0.005109 0.002283 4.19903 9.10177 3.48499 -0.003553 0.000534 -0.002192 19.26709 12.79243 7.22301 0.188499 0.067740 0.001880 16.42842 11.66043 7.28914 0.066927 -0.220030 0.348820 17.76208 15.53225 7.22254 0.000446 -0.001821 -0.002104 8.16368 9.78717 4.33933 0.011655 -0.006978 0.005572 5.14494 10.69631 3.75075 0.000737 -0.008411 0.005330 10.90824 10.77018 5.47851 -0.048398 0.048419 -0.015506 13.55100 9.46001 5.46950 0.126079 0.281919 -0.019301 11.33602 8.42902 7.34994 -0.042234 -0.069092 0.015648 18.09885 11.51938 6.51394 0.175033 0.061502 0.032903 19.18978 14.52278 6.55142 0.008834 0.045610 -0.022458 18.98362 8.46061 6.45281 0.042873 -0.058675 -0.042292 17.04184 6.42962 5.39643 -0.046410 0.039933 -0.044269 16.88220 7.35165 8.31775 0.030434 -0.048736 0.046753 8.54150 10.44769 2.87183 -0.012794 -0.001789 -0.025557 9.36352 10.19376 5.40268 -0.047519 -0.000060 -0.009882 5.88021 11.21404 2.33735 -0.012878 0.020206 -0.018454 4.08482 11.91745 4.15544 -0.019839 0.007948 0.013058 17.99581 11.68128 4.86633 -0.028983 0.034637 0.091734 18.66764 10.01793 6.86895 0.039818 0.015365 0.004249 19.05895 14.30745 4.89386 0.002695 -0.009663 0.009497 20.61692 15.35115 6.78631 0.009188 -0.000710 -0.019156 11.94191 9.50979 6.10740 -0.098885 -0.061393 -0.005935 10.46349 9.18420 8.62832 0.018984 -0.033396 0.001877 14.14679 11.09043 5.51046 -0.454552 -0.232901 -0.162458 17.62518 7.41720 6.72306 -0.010179 0.001951 0.001603 17.94063 7.72546 9.61951 0.200215 0.053980 0.114312 18.08888 5.17633 4.83339 -0.091255 0.048130 0.006071 6.19771 9.95378 5.84307 -0.002165 0.003339 -0.002554 6.78144 11.54273 5.32848 0.001099 0.005115 -0.001307 7.77593 10.85059 2.41028 0.010353 -0.005508 0.002389 7.95041 7.46315 5.22052 -0.002797 -0.006232 0.008672 9.05653 7.54203 3.83209 0.002322 0.000119 -0.000056 7.30178 7.58077 3.56305 0.003299 0.005558 0.002662 3.40345 9.22552 2.73408 0.002272 0.000814 0.001839 3.73276 8.74675 4.41781 0.001666 0.005517 -0.003435 4.87120 8.30562 3.13072 -0.001700 -0.002695 0.000589 5.32476 11.67478 1.68838 0.006431 -0.005650 0.011124 3.23297 11.67103 4.54632 0.004763 -0.006896 0.000969 11.39875 11.17000 4.13208 -0.005602 -0.006978 -0.019346 10.87432 11.94628 6.39474 0.008737 0.005042 0.011308 14.30400 8.44431 6.27568 -0.005845 0.051117 -0.041605 13.64755 9.12645 4.03192 -0.063844 -0.206766 -0.231240 10.39499 7.44553 6.74171 -0.008097 -0.012715 0.011546 12.52268 7.74365 7.93372 0.006171 0.001696 0.001926 9.51684 9.51379 8.46260 -0.059634 0.018585 -0.007245 10.94418 9.79164 9.28629 0.013878 0.032959 0.039827 14.90620 11.36738 4.89888 0.126603 -0.021359 -0.369896 14.31383 11.52459 6.40896 -0.360337 0.140703 0.149131 19.13586 12.82042 8.31817 0.009047 -0.009137 -0.005129 20.28605 12.41644 7.03731 0.133513 0.045148 0.010828 18.37447 12.52474 4.53474 -0.040773 -0.034518 0.012832 16.38682 11.44389 8.36513 0.235382 0.176488 0.102451 15.83036 10.87810 6.82127 0.047098 -0.188152 0.010589 15.94836 12.62442 7.08845 -0.011465 0.159585 0.041385 17.73912 16.54088 6.78117 0.006132 -0.008269 0.002183 17.82335 15.64291 8.31666 0.001134 0.001998 -0.000664 16.79976 15.04978 6.99442 -0.002207 0.001493 0.002366 19.30074 15.05543 4.32508 -0.000215 -0.000264 -0.005308 20.62825 16.05151 7.45545 -0.001151 0.019111 0.012683 19.33069 8.36080 5.00017 -0.005650 0.003844 0.023243 20.16028 8.05524 7.27351 0.008192 -0.001538 0.007592 15.78614 5.79424 5.88890 0.009505 -0.008956 0.001132 16.79316 7.29032 4.20381 0.008428 -0.016224 0.013523 15.76985 8.33975 8.41975 -0.004912 0.006792 0.008279 16.36841 5.96168 8.49790 0.002159 0.014812 -0.015740 18.13831 8.69899 9.85066 -0.041424 -0.124754 -0.039925 18.75418 7.14335 9.82325 -0.134270 0.078108 -0.042754 18.82635 5.40092 4.17256 0.063063 0.005445 -0.055134 18.37414 4.42438 5.45331 0.035191 -0.080006 0.039969 ----------------------------------------------------------------------------------- total drift: -0.044704 -0.009591 -0.013901 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1627119106 eV energy without entropy= -383.2131174891 energy(sigma->0) = -383.17951377 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.192 4 0.673 1.500 0.013 2.186 5 0.676 1.525 0.018 2.219 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.949 9 0.678 0.962 0.267 1.907 10 0.681 0.991 0.240 1.911 11 0.679 0.984 0.237 1.900 12 0.667 0.971 0.342 1.980 13 0.672 0.959 0.318 1.950 14 0.674 0.967 0.276 1.916 15 0.679 0.981 0.237 1.897 16 0.680 0.980 0.237 1.897 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 2.946 0.010 4.200 22 1.234 2.980 0.005 4.218 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.201 0.006 3.181 26 0.963 2.238 0.014 3.215 27 0.972 2.233 0.015 3.220 28 0.975 2.196 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.151 45 0.153 0.001 0.000 0.154 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 0.166 50 0.162 0.004 0.000 0.166 51 0.164 0.004 0.000 0.168 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.163 0.003 0.000 0.166 57 0.163 0.002 0.000 0.166 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 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.83 3.05 92.01 total amount of memory used by VASP MPI-rank0 563019. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7987. 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): 732.024 User time (sec): 661.346 System time (sec): 70.678 Elapsed time (sec): 735.099 Maximum memory used (kb): 1305400. Average memory used (kb): N/A Minor page faults: 297663 Major page faults: 0 Voluntary context switches: 12869