vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 23:05:58 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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.267 0.397 0.278- 34 1.10 36 1.10 35 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- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.549 0.581 0.488- 55 1.09 56 1.10 57 1.11 12 1.86 6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.450 0.475 0.361- 45 1.49 44 1.50 27 1.72 25 1.74 11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.605 0.575 0.438- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.636 0.422 0.434- 64 1.49 63 1.49 22 1.65 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.73 28 1.75 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 0.151- 40 0.97 8 1.68 20 0.133 0.596 0.272- 41 0.97 8 1.67 21 0.603 0.583 0.328- 54 0.98 12 1.66 22 0.625 0.500 0.462- 12 1.65 14 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.402- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.72 27 0.471 0.554 0.367- 51 1.02 50 1.02 10 1.72 28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76 29 0.601 0.386 0.646- 70 1.02 69 1.02 16 1.73 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.72 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.256 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 0.422 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.314 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.477 0.577 0.427- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.474- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.548 0.571 0.559- 5 1.09 56 0.527 0.544 0.456- 5 1.10 57 0.534 0.631 0.476- 5 1.11 58 0.594 0.827 0.457- 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 0.502- 24 0.97 63 0.647 0.417 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 0.563 0.364 0.285- 15 1.49 67 0.528 0.416 0.565- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.283- 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) 0.215429470 0.526805040 0.326598570 0.267401420 0.396642850 0.277742900 0.137195690 0.455591450 0.227847500 0.644770670 0.638984750 0.486059700 0.548553070 0.581250240 0.487902110 0.594821860 0.776115970 0.485943110 0.269377770 0.489830210 0.284773120 0.168732210 0.535304920 0.245609060 0.360846190 0.539002580 0.360845640 0.449791170 0.474568290 0.361345460 0.375146330 0.421977200 0.485348510 0.605317870 0.575192640 0.438380410 0.642417780 0.725658630 0.441249700 0.635542320 0.422477120 0.434468150 0.570750640 0.320983120 0.364091900 0.565424230 0.367030070 0.558704700 0.281984970 0.523012420 0.186995120 0.309333820 0.510118370 0.355745300 0.193236550 0.561136410 0.151330440 0.133382480 0.596448080 0.272486260 0.602946820 0.583425610 0.328478150 0.624954550 0.500482770 0.462460340 0.638090240 0.714887810 0.330757850 0.690005450 0.766997430 0.456914780 0.395614090 0.476107500 0.402436740 0.346076260 0.459719480 0.570647890 0.471399490 0.554118380 0.367121990 0.590282580 0.370446820 0.452948390 0.600877590 0.385846660 0.646208640 0.605696560 0.258497040 0.326893050 0.203822540 0.498203290 0.385088430 0.223259380 0.577631770 0.350790260 0.256427390 0.543029360 0.156260400 0.262248740 0.373689290 0.343614670 0.299128950 0.377644510 0.250959150 0.240629320 0.379537490 0.233044730 0.110681130 0.461761730 0.177800330 0.121668650 0.437829820 0.290029360 0.159612830 0.415790210 0.204226210 0.174756680 0.584221100 0.108103790 0.105013640 0.584103710 0.298574230 0.377213290 0.558999430 0.270922300 0.359691300 0.597877410 0.421888970 0.474042470 0.422197640 0.414227380 0.452134390 0.457227070 0.264834170 0.343702140 0.372743940 0.444990550 0.414658380 0.387670220 0.524553310 0.314452650 0.476207050 0.559723680 0.362076470 0.490102580 0.614659930 0.494843960 0.569258730 0.321762650 0.477406330 0.576516110 0.427125910 0.640619540 0.640547650 0.559172130 0.678823320 0.620211120 0.473643580 0.615310040 0.625840920 0.306700290 0.548416170 0.571415370 0.559461490 0.526712870 0.544317050 0.455975890 0.533787340 0.631331500 0.476427510 0.594066860 0.826532570 0.456574880 0.596879360 0.781624030 0.558892610 0.562749090 0.751938250 0.470754290 0.646126500 0.752296160 0.292815850 0.690366880 0.802054030 0.501522730 0.647128400 0.417499060 0.337823790 0.674766630 0.402180970 0.489365790 0.528921510 0.289148960 0.397054770 0.562526080 0.364030400 0.284580720 0.528420080 0.416443810 0.565448050 0.548379070 0.297651290 0.570934170 0.607364090 0.434429530 0.661119990 0.627820120 0.356684860 0.659259060 0.630345530 0.269519140 0.282652120 0.615277630 0.220703940 0.368112500 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) 0.21542947 0.52680504 0.32659857 0.26740142 0.39664285 0.27774290 0.13719569 0.45559145 0.22784750 0.64477067 0.63898475 0.48605970 0.54855307 0.58125024 0.48790211 0.59482186 0.77611597 0.48594311 0.26937777 0.48983021 0.28477312 0.16873221 0.53530492 0.24560906 0.36084619 0.53900258 0.36084564 0.44979117 0.47456829 0.36134546 0.37514633 0.42197720 0.48534851 0.60531787 0.57519264 0.43838041 0.64241778 0.72565863 0.44124970 0.63554232 0.42247712 0.43446815 0.57075064 0.32098312 0.36409190 0.56542423 0.36703007 0.55870470 0.28198497 0.52301242 0.18699512 0.30933382 0.51011837 0.35574530 0.19323655 0.56113641 0.15133044 0.13338248 0.59644808 0.27248626 0.60294682 0.58342561 0.32847815 0.62495455 0.50048277 0.46246034 0.63809024 0.71488781 0.33075785 0.69000545 0.76699743 0.45691478 0.39561409 0.47610750 0.40243674 0.34607626 0.45971948 0.57064789 0.47139949 0.55411838 0.36712199 0.59028258 0.37044682 0.45294839 0.60087759 0.38584666 0.64620864 0.60569656 0.25849704 0.32689305 0.20382254 0.49820329 0.38508843 0.22325938 0.57763177 0.35079026 0.25642739 0.54302936 0.15626040 0.26224874 0.37368929 0.34361467 0.29912895 0.37764451 0.25095915 0.24062932 0.37953749 0.23304473 0.11068113 0.46176173 0.17780033 0.12166865 0.43782982 0.29002936 0.15961283 0.41579021 0.20422621 0.17475668 0.58422110 0.10810379 0.10501364 0.58410371 0.29857423 0.37721329 0.55899943 0.27092230 0.35969130 0.59787741 0.42188897 0.47404247 0.42219764 0.41422738 0.45213439 0.45722707 0.26483417 0.34370214 0.37274394 0.44499055 0.41465838 0.38767022 0.52455331 0.31445265 0.47620705 0.55972368 0.36207647 0.49010258 0.61465993 0.49484396 0.56925873 0.32176265 0.47740633 0.57651611 0.42712591 0.64061954 0.64054765 0.55917213 0.67882332 0.62021112 0.47364358 0.61531004 0.62584092 0.30670029 0.54841617 0.57141537 0.55946149 0.52671287 0.54431705 0.45597589 0.53378734 0.63133150 0.47642751 0.59406686 0.82653257 0.45657488 0.59687936 0.78162403 0.55889261 0.56274909 0.75193825 0.47075429 0.64612650 0.75229616 0.29281585 0.69036688 0.80205403 0.50152273 0.64712840 0.41749906 0.33782379 0.67476663 0.40218097 0.48936579 0.52892151 0.28914896 0.39705477 0.56252608 0.36403040 0.28458072 0.52842008 0.41644381 0.56544805 0.54837907 0.29765129 0.57093417 0.60736409 0.43442953 0.66111999 0.62782012 0.35668486 0.65925906 0.63034553 0.26951914 0.28265212 0.61527763 0.22070394 0.36811250 position of ions in cartesian coordinates (Angst): 6.46288410 10.53610080 4.89897855 8.02204260 7.93285700 4.16614350 4.11587070 9.11182900 3.41771250 19.34312010 12.77969500 7.29089550 16.45659210 11.62500480 7.31853165 17.84465580 15.52231940 7.28914665 8.08133310 9.79660420 4.27159680 5.06196630 10.70609840 3.68413590 10.82538570 10.78005160 5.41268460 13.49373510 9.49136580 5.42018190 11.25438990 8.43954400 7.28022765 18.15953610 11.50385280 6.57570615 19.27253340 14.51317260 6.61874550 19.06626960 8.44954240 6.51702225 17.12251920 6.41966240 5.46137850 16.96272690 7.34060140 8.38057050 8.45954910 10.46024840 2.80492680 9.28001460 10.20236740 5.33617950 5.79709650 11.22272820 2.26995660 4.00147440 11.92896160 4.08729390 18.08840460 11.66851220 4.92717225 18.74863650 10.00965540 6.93690510 19.14270720 14.29775620 4.96136775 20.70016350 15.33994860 6.85372170 11.86842270 9.52215000 6.03655110 10.38228780 9.19438960 8.55971835 14.14198470 11.08236760 5.50682985 17.70847740 7.40893640 6.79422585 18.02632770 7.71693320 9.69312960 18.17089680 5.16994080 4.90339575 6.11467620 9.96406580 5.77632645 6.69778140 11.55263540 5.26185390 7.69282170 10.86058720 2.34390600 7.86746220 7.47378580 5.15422005 8.97386850 7.55289020 3.76438725 7.21887960 7.59074980 3.49567095 3.32043390 9.23523460 2.66700495 3.65005950 8.75659640 4.35044040 4.78838490 8.31580420 3.06339315 5.24270040 11.68442200 1.62155685 3.15040920 11.68207420 4.47861345 11.31639870 11.17998860 4.06383450 10.79073900 11.95754820 6.32833455 14.22127410 8.44395280 6.21341070 13.56403170 9.14454140 3.97251255 10.31106420 7.45487880 6.67485825 12.43975140 7.75340440 7.86829965 9.43357950 9.52414100 8.39585520 10.86229410 9.80205160 9.21989895 14.84531880 11.38517460 4.82643975 14.32218990 11.53032220 6.40688865 19.21858620 12.81095300 8.38758195 20.36469960 12.40422240 7.10465370 18.45930120 12.51681840 4.60050435 16.45248510 11.42830740 8.39192235 15.80138610 10.88634100 6.83963835 16.01362020 12.62663000 7.14641265 17.82200580 16.53065140 6.84862320 17.90638080 15.63248060 8.38338915 16.88247270 15.03876500 7.06131435 19.38379500 15.04592320 4.39223775 20.71100640 16.04108060 7.52284095 19.41385200 8.34998120 5.06735685 20.24299890 8.04361940 7.34048685 15.86764530 5.78297920 5.95582155 16.87578240 7.28060800 4.26871080 15.85260240 8.32887620 8.48172075 16.45137210 5.95302580 8.56401255 18.22092270 8.68859060 9.91679985 18.83460360 7.13369720 9.88888590 18.91036590 5.39038280 4.23978180 18.45832890 4.41407880 5.52168750 -------------------------------------------------------------------------------------------------------- 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 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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 2388 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) : 0.1450939E+04 (-0.4422094E+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 = 14855.82557383 -Hartree energ DENC = -20372.48169009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25338345 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00775628 eigenvalues EBANDS = -1102.50062631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.93883677 eV energy without entropy = 1450.94659305 energy(sigma->0) = 1450.94142220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223063E+04 (-0.1147128E+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 = 14855.82557383 -Hartree energ DENC = -20372.48169009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25338345 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05464603 eigenvalues EBANDS = -2325.62625865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.87560675 eV energy without entropy = 227.82096071 energy(sigma->0) = 227.85739140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5930120E+03 (-0.5897103E+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 = 14855.82557383 -Hartree energ DENC = -20372.48169009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25338345 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03256372 eigenvalues EBANDS = -2918.61619263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.13640955 eV energy without entropy = -365.16897327 energy(sigma->0) = -365.14726412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6790717E+02 (-0.6764975E+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 = 14855.82557383 -Hartree energ DENC = -20372.48169009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25338345 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03973687 eigenvalues EBANDS = -2986.53053939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.04358315 eV energy without entropy = -433.08332003 energy(sigma->0) = -433.05682878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1484174E+01 (-0.1481780E+01) number of electron 184.0000045 magnetization augmentation part 8.2858577 magnetization Broyden mixing: rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01 rms(prec ) = 0.44209E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -20372.48169009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.25338345 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04004425 eigenvalues EBANDS = -2988.01502110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.52775748 eV energy without entropy = -434.56780173 energy(sigma->0) = -434.54110557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4576045E+02 (-0.1480925E+02) number of electron 184.0000031 magnetization augmentation part 6.3902190 magnetization Broyden mixing: rms(total) = 0.20802E+01 rms(broyden)= 0.20794E+01 rms(prec ) = 0.21185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -20800.38661161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.47872412 PAW double counting = 10124.68278296 -9979.19070921 entropy T*S EENTRO = 0.05313172 eigenvalues EBANDS = -2534.47190110 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.76730368 eV energy without entropy = -388.82043541 energy(sigma->0) = -388.78501426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3431726E+01 (-0.1335981E+01) number of electron 184.0000032 magnetization augmentation part 6.0998776 magnetization Broyden mixing: rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01 rms(prec ) = 0.10669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2853 1.2853 1.2853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -20943.15150868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.62567882 PAW double counting = 15020.70671133 -14875.93411844 entropy T*S EENTRO = 0.03880453 eigenvalues EBANDS = -2395.68842504 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.33557806 eV energy without entropy = -385.37438258 energy(sigma->0) = -385.34851290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1440756E+01 (-0.2562779E+00) number of electron 184.0000033 magnetization augmentation part 6.1959122 magnetization Broyden mixing: rms(total) = 0.43766E+00 rms(broyden)= 0.43759E+00 rms(prec ) = 0.45665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 2.2495 1.0684 1.0684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21016.85750465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.59027675 PAW double counting = 17242.10100836 -17097.54185697 entropy T*S EENTRO = 0.03924223 eigenvalues EBANDS = -2324.29326695 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.89482180 eV energy without entropy = -383.93406404 energy(sigma->0) = -383.90790255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5506100E+00 (-0.8636023E-01) number of electron 184.0000032 magnetization augmentation part 6.1679427 magnetization Broyden mixing: rms(total) = 0.12654E+00 rms(broyden)= 0.12642E+00 rms(prec ) = 0.14579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.2696 1.1656 0.9607 0.9607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21098.79134830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.69003496 PAW double counting = 18920.28533515 -18776.03183724 entropy T*S EENTRO = 0.02876531 eigenvalues EBANDS = -2245.59244108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34421178 eV energy without entropy = -383.37297709 energy(sigma->0) = -383.35380022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8295766E-01 (-0.2559705E-01) number of electron 184.0000033 magnetization augmentation part 6.1604360 magnetization Broyden mixing: rms(total) = 0.95685E-01 rms(broyden)= 0.95504E-01 rms(prec ) = 0.11248E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2118 2.2988 1.1702 0.9231 0.8335 0.8335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21118.49223253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.20123245 PAW double counting = 18993.95790274 -18849.67215254 entropy T*S EENTRO = 0.05413085 eigenvalues EBANDS = -2226.37741451 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26125412 eV energy without entropy = -383.31538497 energy(sigma->0) = -383.27929773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1773972E-01 (-0.1771650E-01) number of electron 184.0000032 magnetization augmentation part 6.1539754 magnetization Broyden mixing: rms(total) = 0.85197E-01 rms(broyden)= 0.85007E-01 rms(prec ) = 0.10238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1951 2.2183 1.4534 1.1064 1.1064 0.8649 0.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21128.19716586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43072702 PAW double counting = 19023.08532591 -18878.77766827 entropy T*S EENTRO = 0.05048357 eigenvalues EBANDS = -2216.90249620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24351440 eV energy without entropy = -383.29399797 energy(sigma->0) = -383.26034226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1508218E-01 (-0.2310120E-01) number of electron 184.0000033 magnetization augmentation part 6.1572757 magnetization Broyden mixing: rms(total) = 0.93706E-01 rms(broyden)= 0.93461E-01 rms(prec ) = 0.10692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 2.0974 1.8130 1.0626 1.0626 0.7035 0.7035 0.3229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21143.56315104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65900154 PAW double counting = 19002.01566283 -18857.65042119 entropy T*S EENTRO = 0.05448247 eigenvalues EBANDS = -2201.81128627 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22843222 eV energy without entropy = -383.28291470 energy(sigma->0) = -383.24659305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1779817E-01 (-0.2764464E-02) number of electron 184.0000032 magnetization augmentation part 6.1549837 magnetization Broyden mixing: rms(total) = 0.62956E-01 rms(broyden)= 0.62706E-01 rms(prec ) = 0.75284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0891 2.1249 2.1249 1.0882 1.0882 0.7630 0.7630 0.3804 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21149.94115076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.77168791 PAW double counting = 18995.40197598 -18851.02256866 entropy T*S EENTRO = 0.05180530 eigenvalues EBANDS = -2195.53966324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21063406 eV energy without entropy = -383.26243935 energy(sigma->0) = -383.22790249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.9224700E-02 (-0.1194974E-02) number of electron 184.0000033 magnetization augmentation part 6.1543885 magnetization Broyden mixing: rms(total) = 0.44309E-01 rms(broyden)= 0.44223E-01 rms(prec ) = 0.55454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 2.6015 2.6015 1.0699 1.0699 0.8498 0.8498 0.5702 0.4507 0.3728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21160.50611919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94399911 PAW double counting = 18991.96292069 -18847.55990573 entropy T*S EENTRO = 0.05301287 eigenvalues EBANDS = -2185.16259653 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20140936 eV energy without entropy = -383.25442222 energy(sigma->0) = -383.21908031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.6454388E-02 (-0.1675321E-02) number of electron 184.0000032 magnetization augmentation part 6.1503567 magnetization Broyden mixing: rms(total) = 0.25553E-01 rms(broyden)= 0.25361E-01 rms(prec ) = 0.33311E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 3.0347 2.5173 1.0755 1.0755 1.0175 0.8488 0.8488 0.4587 0.4587 0.3334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21179.87659287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24341466 PAW double counting = 18975.55747199 -18831.11698711 entropy T*S EENTRO = 0.04910039 eigenvalues EBANDS = -2166.11864144 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19495497 eV energy without entropy = -383.24405536 energy(sigma->0) = -383.21132176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4279357E-02 (-0.8284024E-03) number of electron 184.0000032 magnetization augmentation part 6.1491518 magnetization Broyden mixing: rms(total) = 0.14397E-01 rms(broyden)= 0.14364E-01 rms(prec ) = 0.20899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 3.2495 2.5009 1.1370 1.1370 0.8793 0.8793 0.9841 0.8076 0.4685 0.4685 0.3297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21187.89803020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33450988 PAW double counting = 18963.30628810 -18818.85822562 entropy T*S EENTRO = 0.05026643 eigenvalues EBANDS = -2158.20132233 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19923432 eV energy without entropy = -383.24950075 energy(sigma->0) = -383.21598980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8224554E-02 (-0.2949525E-03) number of electron 184.0000032 magnetization augmentation part 6.1486447 magnetization Broyden mixing: rms(total) = 0.15178E-01 rms(broyden)= 0.15153E-01 rms(prec ) = 0.19911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 4.2142 2.4945 1.7442 1.2073 1.0793 1.0793 0.8753 0.8753 0.7426 0.4509 0.4509 0.3271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21194.34082799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37632255 PAW double counting = 18949.48474408 -18805.03094903 entropy T*S EENTRO = 0.04972816 eigenvalues EBANDS = -2151.81375608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20745888 eV energy without entropy = -383.25718704 energy(sigma->0) = -383.22403493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1226685E-01 (-0.5103628E-03) number of electron 184.0000032 magnetization augmentation part 6.1481724 magnetization Broyden mixing: rms(total) = 0.12437E-01 rms(broyden)= 0.12399E-01 rms(prec ) = 0.14432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 4.9555 2.5832 2.3364 1.0514 1.0514 0.9500 0.9500 0.7915 0.7915 0.6832 0.4497 0.4497 0.3268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21205.41282048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44918925 PAW double counting = 18930.84364321 -18786.38357132 entropy T*S EENTRO = 0.05056063 eigenvalues EBANDS = -2140.83400645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21972573 eV energy without entropy = -383.27028636 energy(sigma->0) = -383.23657927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6110411E-02 (-0.1956738E-03) number of electron 184.0000032 magnetization augmentation part 6.1486881 magnetization Broyden mixing: rms(total) = 0.82686E-02 rms(broyden)= 0.82335E-02 rms(prec ) = 0.94580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3075 5.0589 2.5926 2.4153 1.0811 1.0008 1.0008 0.8540 0.8540 0.8803 0.8803 0.4518 0.4518 0.3269 0.4560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21208.69876319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46245800 PAW double counting = 18928.65204648 -18784.19315848 entropy T*S EENTRO = 0.05046460 eigenvalues EBANDS = -2137.56616296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22583614 eV energy without entropy = -383.27630074 energy(sigma->0) = -383.24265767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5140014E-02 (-0.6556989E-04) number of electron 184.0000032 magnetization augmentation part 6.1482854 magnetization Broyden mixing: rms(total) = 0.54949E-02 rms(broyden)= 0.54897E-02 rms(prec ) = 0.65378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 5.3949 2.5916 2.5140 1.1560 1.1560 1.0960 0.9969 0.9969 0.9035 0.7325 0.7325 0.5794 0.4514 0.4514 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21209.64355278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46176666 PAW double counting = 18934.00215882 -18789.54506997 entropy T*S EENTRO = 0.05020221 eigenvalues EBANDS = -2136.62376053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23097616 eV energy without entropy = -383.28117837 energy(sigma->0) = -383.24771023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6137348E-02 (-0.4551015E-04) number of electron 184.0000032 magnetization augmentation part 6.1480385 magnetization Broyden mixing: rms(total) = 0.41040E-02 rms(broyden)= 0.40953E-02 rms(prec ) = 0.49717E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 6.3307 2.9061 2.3590 1.6943 1.1978 1.1978 0.9648 0.9648 0.8320 0.8320 0.7945 0.7945 0.6073 0.4505 0.4505 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21210.98573204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46058333 PAW double counting = 18940.81945363 -18796.36227133 entropy T*S EENTRO = 0.05035372 eigenvalues EBANDS = -2135.28678023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23711350 eV energy without entropy = -383.28746722 energy(sigma->0) = -383.25389808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5408066E-02 (-0.2693476E-04) number of electron 184.0000032 magnetization augmentation part 6.1479886 magnetization Broyden mixing: rms(total) = 0.24231E-02 rms(broyden)= 0.24222E-02 rms(prec ) = 0.29357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 6.7756 3.1178 2.3753 1.9808 1.1078 1.1078 1.1332 1.1332 0.9462 0.9462 0.7683 0.7683 0.7116 0.6202 0.4508 0.4508 0.3269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.15453430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45360390 PAW double counting = 18943.31194283 -18798.85290188 entropy T*S EENTRO = 0.05030569 eigenvalues EBANDS = -2134.11821723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24252157 eV energy without entropy = -383.29282726 energy(sigma->0) = -383.25929014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2793901E-02 (-0.1492548E-04) number of electron 184.0000032 magnetization augmentation part 6.1480552 magnetization Broyden mixing: rms(total) = 0.14079E-02 rms(broyden)= 0.14050E-02 rms(prec ) = 0.17834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4962 7.2671 3.4210 2.2582 2.2582 1.2457 1.2457 1.1380 1.1380 0.9763 0.9763 0.8097 0.8097 0.7824 0.7824 0.4507 0.4507 0.3269 0.5953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.50007912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44901937 PAW double counting = 18944.36589637 -18799.90624822 entropy T*S EENTRO = 0.05026759 eigenvalues EBANDS = -2133.77145089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24531547 eV energy without entropy = -383.29558306 energy(sigma->0) = -383.26207133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1792586E-02 (-0.5562002E-05) number of electron 184.0000032 magnetization augmentation part 6.1479693 magnetization Broyden mixing: rms(total) = 0.94710E-03 rms(broyden)= 0.94664E-03 rms(prec ) = 0.12171E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5722 7.7234 4.1251 2.4615 2.4615 1.2963 1.2963 1.2167 1.2167 0.9693 0.9693 0.9228 0.9228 0.9220 0.7711 0.7711 0.4507 0.4507 0.3269 0.5971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.67316996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44577617 PAW double counting = 18944.88020170 -18800.42070037 entropy T*S EENTRO = 0.05025498 eigenvalues EBANDS = -2133.59674999 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24710806 eV energy without entropy = -383.29736303 energy(sigma->0) = -383.26385972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1498365E-02 (-0.7820701E-05) number of electron 184.0000032 magnetization augmentation part 6.1479576 magnetization Broyden mixing: rms(total) = 0.54044E-03 rms(broyden)= 0.53937E-03 rms(prec ) = 0.68411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 7.9964 4.6818 2.5049 2.5049 1.4176 1.4176 1.1784 1.1784 1.2156 1.0360 1.0360 0.8841 0.8841 0.8296 0.7695 0.7695 0.4507 0.4507 0.3269 0.5985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.77887304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44239260 PAW double counting = 18945.16434589 -18800.70467757 entropy T*S EENTRO = 0.05028350 eigenvalues EBANDS = -2133.48935723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24860642 eV energy without entropy = -383.29888993 energy(sigma->0) = -383.26536759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.4784441E-03 (-0.1658967E-05) number of electron 184.0000032 magnetization augmentation part 6.1479605 magnetization Broyden mixing: rms(total) = 0.64849E-03 rms(broyden)= 0.64692E-03 rms(prec ) = 0.74926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 8.3170 5.0477 2.6944 2.6944 1.7640 1.2698 1.2698 1.2957 1.1629 1.1629 1.0419 0.9390 0.9390 0.8663 0.8663 0.7708 0.7708 0.4507 0.4507 0.3269 0.5989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.80789091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44141882 PAW double counting = 18944.84583502 -18800.38625138 entropy T*S EENTRO = 0.05026983 eigenvalues EBANDS = -2133.45974566 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24908487 eV energy without entropy = -383.29935469 energy(sigma->0) = -383.26584147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3333232E-03 (-0.1192700E-05) number of electron 184.0000032 magnetization augmentation part 6.1479706 magnetization Broyden mixing: rms(total) = 0.57161E-03 rms(broyden)= 0.57122E-03 rms(prec ) = 0.63455E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 8.4438 5.3246 2.9804 2.5439 1.8172 1.5617 1.3067 1.3067 1.1060 1.1060 0.9308 0.9308 1.0078 0.9323 0.9323 0.7754 0.7754 0.8287 0.3269 0.4507 0.4507 0.5993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.84597085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44137842 PAW double counting = 18943.90353093 -18799.44395135 entropy T*S EENTRO = 0.05027867 eigenvalues EBANDS = -2133.42196343 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24941819 eV energy without entropy = -383.29969686 energy(sigma->0) = -383.26617775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.9157495E-04 (-0.4853132E-06) number of electron 184.0000032 magnetization augmentation part 6.1479677 magnetization Broyden mixing: rms(total) = 0.25089E-03 rms(broyden)= 0.24853E-03 rms(prec ) = 0.28950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6817 8.4752 5.6390 3.1643 2.6023 2.0375 2.0375 1.1813 1.1813 1.1459 1.1459 1.1428 1.1428 0.9454 0.9454 0.7807 0.7807 0.8357 0.8341 0.8341 0.3269 0.4507 0.4507 0.5988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.86564675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44170304 PAW double counting = 18944.05257906 -18799.59309789 entropy T*S EENTRO = 0.05029057 eigenvalues EBANDS = -2133.40261723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24950976 eV energy without entropy = -383.29980034 energy(sigma->0) = -383.26627329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.6974482E-04 (-0.3383532E-06) number of electron 184.0000032 magnetization augmentation part 6.1479435 magnetization Broyden mixing: rms(total) = 0.18468E-03 rms(broyden)= 0.18433E-03 rms(prec ) = 0.20532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6754 8.5238 5.9559 3.3605 2.5367 2.2764 1.6494 1.1349 1.1349 1.2234 1.2234 1.1257 1.1257 1.0698 0.9624 0.9624 0.8905 0.8327 0.8327 0.7811 0.7811 0.3269 0.4507 0.4507 0.5989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.87944113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44177291 PAW double counting = 18944.15345858 -18799.69407775 entropy T*S EENTRO = 0.05027718 eigenvalues EBANDS = -2133.38884872 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24957951 eV energy without entropy = -383.29985669 energy(sigma->0) = -383.26633857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2472912E-04 (-0.1337131E-06) number of electron 184.0000032 magnetization augmentation part 6.1479386 magnetization Broyden mixing: rms(total) = 0.20131E-03 rms(broyden)= 0.20127E-03 rms(prec ) = 0.21857E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6899 8.5704 6.1350 3.5993 2.4898 2.4898 1.5958 1.5958 1.1079 1.1079 1.1539 1.1539 1.1787 1.1601 1.1601 0.9497 0.9497 0.7782 0.7782 0.8271 0.8271 0.8126 0.3269 0.4507 0.4507 0.5988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.88244296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44175356 PAW double counting = 18944.12841385 -18799.66903275 entropy T*S EENTRO = 0.05027735 eigenvalues EBANDS = -2133.38585270 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24960424 eV energy without entropy = -383.29988159 energy(sigma->0) = -383.26636335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2139540E-04 (-0.7463037E-07) number of electron 184.0000032 magnetization augmentation part 6.1479393 magnetization Broyden mixing: rms(total) = 0.14289E-03 rms(broyden)= 0.14287E-03 rms(prec ) = 0.15582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 8.6281 6.3582 3.9372 2.6227 2.5295 1.6627 1.5156 1.5156 1.2295 1.2295 1.2276 1.2276 0.9793 0.9793 1.0158 1.0158 0.7801 0.7801 0.8372 0.8372 0.8755 0.8755 0.3269 0.4507 0.4507 0.5988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.89014566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44178604 PAW double counting = 18944.04480446 -18799.58538062 entropy T*S EENTRO = 0.05027974 eigenvalues EBANDS = -2133.37824902 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24962563 eV energy without entropy = -383.29990538 energy(sigma->0) = -383.26638555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1318987E-04 (-0.7297963E-07) number of electron 184.0000032 magnetization augmentation part 6.1479497 magnetization Broyden mixing: rms(total) = 0.78759E-04 rms(broyden)= 0.78576E-04 rms(prec ) = 0.85883E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7192 8.6776 6.5397 4.1976 2.7870 2.6180 1.9863 1.5388 1.5388 1.2067 1.2067 1.2318 1.0480 1.0480 1.1228 1.1228 0.3269 0.4507 0.4507 0.9191 0.9191 0.7799 0.7799 0.8292 0.8292 0.8916 0.5989 0.7737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.89556831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44172453 PAW double counting = 18943.97109099 -18799.51162268 entropy T*S EENTRO = 0.05028016 eigenvalues EBANDS = -2133.37282295 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24963882 eV energy without entropy = -383.29991899 energy(sigma->0) = -383.26639888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7460156E-05 (-0.2984478E-07) number of electron 184.0000032 magnetization augmentation part 6.1479497 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14855.82557383 -Hartree energ DENC = -21212.89876731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44173377 PAW double counting = 18944.04028410 -18799.58081759 entropy T*S EENTRO = 0.05027991 eigenvalues EBANDS = -2133.36963859 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.24964628 eV energy without entropy = -383.29992619 energy(sigma->0) = -383.26640625 -------------------------------------------------------------------------------------------------------- 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 -57.5786 2 -57.4181 3 -57.9610 4 -57.6549 5 -57.5464 6 -58.0314 7 -93.0621 8 -93.5166 9 -93.0497 10 -92.7830 11 -92.7515 12 -93.1951 13 -93.5855 14 -93.1250 15 -92.8096 16 -92.7702 17 -79.3620 18 -79.7063 19 -80.4248 20 -80.2400 21 -79.5481 22 -79.8075 23 -80.5117 24 -80.3087 25 -71.9689 26 -72.1813 27 -72.2871 28 -71.9148 29 -72.1301 30 -72.2927 31 -41.6936 32 -41.6009 33 -43.4074 34 -41.2126 35 -41.1686 36 -41.2742 37 -41.7592 38 -41.7934 39 -41.7274 40 -44.7502 41 -44.6869 42 -39.7474 43 -39.7282 44 -39.7132 45 -39.7651 46 -39.6996 47 -39.7706 48 -42.8845 49 -42.9052 50 -42.9034 51 -43.0420 52 -41.7714 53 -41.6877 54 -43.5597 55 -41.4874 56 -41.4721 57 -41.5196 58 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-5.8855 2.00000 89 -5.3697 2.06136 90 -5.3540 2.04744 91 -5.3252 2.00048 92 -5.2887 1.89073 93 -0.8348 -0.00000 94 -0.7579 -0.00000 95 -0.3761 -0.00000 96 -0.2893 -0.00000 97 -0.1863 -0.00000 98 -0.1078 -0.00000 99 -0.0408 -0.00000 100 0.0074 -0.00000 101 0.1557 -0.00000 102 0.2623 0.00000 103 0.2857 0.00000 104 0.3458 0.00000 105 0.3871 0.00000 106 0.4143 0.00000 107 0.5292 0.00000 108 0.5538 0.00000 109 0.5786 0.00000 110 0.6190 0.00000 111 0.6684 0.00000 112 0.6797 0.00000 113 0.6872 0.00000 114 0.7112 0.00000 115 0.7502 0.00000 116 0.7899 0.00000 117 0.8119 0.00000 118 0.8260 0.00000 119 0.8514 0.00000 120 0.8650 0.00000 121 0.9169 0.00000 122 0.9243 0.00000 123 0.9500 0.00000 124 1.0580 0.00000 125 1.0791 0.00000 126 1.0855 0.00000 127 1.0982 0.00000 128 1.1287 0.00000 129 1.1574 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 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002 -0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434 -0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009 -0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003 0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640 total augmentation occupancy for first ion, spin component: 1 7.239 -3.065 0.102 0.204 -0.040 0.015 0.032 -0.006 -3.065 1.326 -0.077 -0.160 0.038 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.204 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4949.69526 4289.45451 5616.66307 689.45222 -459.01319 1313.66281 Hartree 6906.30839 6429.13026 7877.45777 587.71524 -387.91096 1259.56982 E(xc) -723.91370 -724.33390 -724.07815 0.27864 -0.29486 0.03535 Local -13846.78793-12707.97052-15462.21857 -1269.67892 825.03242 -2575.08011 n-local -65.13352 -62.77409 -64.81076 -0.24429 -0.30882 -1.88964 augment 10.92254 10.18930 10.08547 -0.33972 1.46142 -0.01821 Kinetic 2746.88854 2742.69281 2723.53297 -6.77896 21.18496 4.62991 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.2576710 -10.8488743 -10.6054540 0.4042136 0.1509712 0.9099325 in kB -1.6480478 -1.9313134 -1.8879798 0.0719580 0.0268758 0.1619859 external PRESSURE = -1.8224470 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.309E+02 -.107E+03 -.996E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 0.878E-04 -.576E-04 0.138E-04 0.598E+02 0.183E+03 0.281E+02 -.595E+02 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-.297E+02 -.577E+02 -.559E+02 0.310E+02 0.646E+02 0.576E+02 -.131E+01 -.689E+01 -.167E+01 -.208E-04 -.595E-04 -.932E-05 -.769E+02 0.578E+02 -.452E+02 0.827E+02 -.620E+02 0.467E+02 -.568E+01 0.418E+01 -.147E+01 -.592E-04 0.547E-04 -.141E-04 -.712E+02 0.122E+02 0.651E+02 0.763E+02 -.107E+02 -.698E+02 -.515E+01 -.152E+01 0.477E+01 0.149E-03 0.692E-04 -.117E-03 -.359E+02 0.838E+02 -.328E+02 0.379E+02 -.892E+02 0.371E+02 -.195E+01 0.538E+01 -.430E+01 0.522E-04 -.123E-03 0.135E-03 ----------------------------------------------------------------------------------------------- 0.396E+02 -.599E+02 -.316E+02 0.355E-12 0.568E-12 -.483E-12 -.396E+02 0.598E+02 0.316E+02 -.412E-03 -.580E-03 0.187E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46288 10.53610 4.89898 0.004476 -0.000361 -0.007633 8.02204 7.93286 4.16614 0.008222 0.001264 0.002906 4.11587 9.11183 3.41771 0.002879 -0.005956 -0.000736 19.34312 12.77969 7.29090 0.022127 0.032876 0.011961 16.45659 11.62500 7.31853 0.102564 0.274658 -0.013150 17.84466 15.52232 7.28915 -0.001745 -0.009370 0.005279 8.08133 9.79660 4.27160 -0.011301 0.002003 -0.005032 5.06197 10.70610 3.68414 -0.003767 -0.002553 -0.006154 10.82539 10.78005 5.41268 -0.013589 0.011164 -0.007799 13.49374 9.49137 5.42018 -0.059771 -0.208812 -0.053746 11.25439 8.43954 7.28023 0.033132 -0.031918 -0.007967 18.15954 11.50385 6.57571 0.127641 0.014368 -0.036015 19.27253 14.51317 6.61875 -0.020579 -0.022307 -0.012472 19.06627 8.44954 6.51702 0.039047 0.066833 0.079527 17.12252 6.41966 5.46138 -0.037560 0.117371 0.073343 16.96273 7.34060 8.38057 0.175392 0.056693 0.300298 8.45955 10.46025 2.80493 0.001285 -0.023823 0.005495 9.28001 10.20237 5.33618 0.024803 0.011476 0.000535 5.79710 11.22273 2.26996 0.009818 0.003263 0.011659 4.00147 11.92896 4.08729 0.018064 -0.013104 -0.000436 18.08840 11.66851 4.92717 -0.036255 0.034843 0.056256 18.74864 10.00966 6.93691 0.028745 -0.061435 -0.020507 19.14271 14.29776 4.96137 0.020353 0.002143 -0.004594 20.70016 15.33995 6.85372 0.007480 0.018417 0.008402 11.86842 9.52215 6.03655 -0.104898 -0.007000 0.039212 10.38229 9.19439 8.55972 -0.034776 0.021752 0.020128 14.14198 11.08237 5.50683 -0.080534 0.292351 -0.231531 17.70848 7.40894 6.79423 -0.033953 -0.088456 -0.193179 18.02633 7.71693 9.69313 -0.214338 -0.063614 -0.182728 18.17090 5.16994 4.90340 0.075391 -0.074200 -0.032499 6.11468 9.96407 5.77633 -0.000935 -0.000827 -0.003260 6.69778 11.55264 5.26185 0.004440 0.004136 -0.004516 7.69282 10.86059 2.34391 -0.007226 0.006063 -0.010781 7.86746 7.47379 5.15422 -0.000537 -0.004613 -0.003429 8.97387 7.55289 3.76439 -0.003777 -0.004788 0.005390 7.21888 7.59075 3.49567 -0.001627 0.001816 0.002401 3.32043 9.23523 2.66700 -0.004544 0.004321 -0.003919 3.65006 8.75660 4.35044 -0.002710 0.002821 0.000599 4.78838 8.31580 3.06339 -0.004832 0.001055 0.000986 5.24270 11.68442 1.62156 -0.010326 0.006892 -0.006018 3.15041 11.68207 4.47861 -0.016856 -0.010120 0.010485 11.31640 11.17999 4.06383 -0.002489 0.001177 0.010078 10.79074 11.95755 6.32833 0.003605 -0.004411 0.000159 14.22127 8.44395 6.21341 -0.020164 0.071129 -0.043150 13.56403 9.14454 3.97251 -0.006255 -0.042135 -0.053104 10.31106 7.45488 6.67486 0.007865 0.013541 0.000621 12.43975 7.75340 7.86830 -0.009894 0.008293 -0.010496 9.43358 9.52414 8.39586 0.006415 -0.004203 -0.000515 10.86229 9.80205 9.21990 -0.003438 0.001564 -0.000073 14.84532 11.38517 4.82644 -0.184136 -0.093146 0.102304 14.32219 11.53032 6.40689 -0.356474 -0.045834 -0.318851 19.21859 12.81095 8.38758 0.003268 -0.003056 -0.018397 20.36470 12.40422 7.10465 0.021651 0.008145 -0.002654 18.45930 12.51682 4.60050 -0.019074 -0.035044 0.017643 16.45249 11.42831 8.39192 0.075531 -0.001280 0.306997 15.80139 10.88634 6.83964 0.370738 -0.103198 0.160632 16.01362 12.62663 7.14641 0.127550 -0.158556 0.065650 17.82201 16.53065 6.84862 -0.002471 0.009966 -0.005529 17.90638 15.63248 8.38339 -0.001192 0.002201 -0.002302 16.88247 15.03877 7.06131 0.005075 0.007941 0.002591 19.38380 15.04592 4.39224 -0.000239 -0.006759 0.000427 20.71101 16.04108 7.52284 0.000345 -0.001604 -0.004090 19.41385 8.34998 5.06736 -0.005640 0.000124 -0.017950 20.24300 8.04362 7.34049 -0.008678 0.011440 -0.014266 15.86765 5.78298 5.95582 0.013209 0.004534 -0.001850 16.87578 7.28061 4.26871 0.006191 -0.012096 0.020903 15.85260 8.32888 8.48172 -0.038402 0.021705 0.013057 16.45137 5.95303 8.56401 -0.014355 -0.025180 -0.007832 18.22092 8.68859 9.91680 0.017852 0.029565 0.007693 18.83460 7.13370 9.88889 0.051354 -0.017875 0.012905 18.91037 5.39038 4.23978 -0.022043 0.001130 0.005424 18.45833 4.41408 5.52169 -0.015125 0.006600 -0.012783 ----------------------------------------------------------------------------------- total drift: 0.009305 -0.040556 -0.004646 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2496462835 eV energy without entropy= -383.2999261936 energy(sigma->0) = -383.26640625 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.178 5 0.675 1.514 0.017 2.206 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.961 0.266 1.903 10 0.679 0.989 0.242 1.911 11 0.679 0.981 0.235 1.895 12 0.666 0.962 0.336 1.964 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.274 1.913 15 0.679 0.980 0.236 1.894 16 0.680 0.979 0.236 1.894 17 1.244 2.950 0.010 4.204 18 1.236 2.970 0.005 4.211 19 1.241 2.954 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.947 0.010 4.201 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.204 24 1.245 2.944 0.010 4.200 25 0.974 2.196 0.006 3.176 26 0.963 2.236 0.014 3.213 27 0.966 2.235 0.014 3.215 28 0.975 2.197 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.234 0.014 3.212 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.152 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.158 0.004 0.000 0.162 51 0.160 0.004 0.000 0.164 52 0.159 0.002 0.000 0.161 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.166 56 0.162 0.002 0.000 0.164 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 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 0.153 69 0.161 0.004 0.000 0.166 70 0.162 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.79 3.03 91.92 total amount of memory used by VASP MPI-rank0 563014. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7982. 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): 686.986 User time (sec): 609.297 System time (sec): 77.689 Elapsed time (sec): 687.798 Maximum memory used (kb): 1305248. Average memory used (kb): N/A Minor page faults: 365030 Major page faults: 0 Voluntary context switches: 12702