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 2024.09.30 06:51:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.474 0.251 0.491- 6 1.64 5 1.65 2 0.570 0.503 0.508- 8 1.65 6 1.65 3 0.273 0.366 0.632- 5 1.64 7 1.64 4 0.172 0.603 0.530- 18 1.03 7 1.67 5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.606 0.346 0.470- 12 1.48 11 1.49 1 1.64 2 1.65 7 0.237 0.523 0.662- 14 1.48 13 1.50 3 1.64 4 1.67 8 0.572 0.656 0.449- 17 1.51 15 1.51 16 1.51 2 1.65 9 0.338 0.122 0.661- 5 1.48 10 0.229 0.184 0.455- 5 1.49 11 0.647 0.338 0.327- 6 1.49 12 0.713 0.298 0.560- 6 1.48 13 0.136 0.524 0.773- 7 1.50 14 0.364 0.594 0.691- 7 1.48 15 0.495 0.739 0.549- 8 1.51 16 0.498 0.658 0.317- 8 1.51 17 0.712 0.707 0.428- 8 1.51 18 0.248 0.632 0.467- 4 1.03 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474321390 0.250781360 0.490989050 0.569949700 0.502684490 0.508190750 0.272685380 0.365825880 0.632438710 0.171720940 0.602739390 0.530281070 0.326006170 0.229389300 0.559768820 0.605783530 0.346289020 0.470079180 0.236946420 0.523313650 0.661994200 0.571927350 0.656157740 0.448640260 0.338221320 0.122091910 0.661377120 0.229437310 0.183874650 0.455428440 0.646641840 0.338250220 0.326925860 0.712582270 0.297707380 0.560423810 0.136347080 0.523806260 0.772661240 0.363704520 0.594319630 0.690825120 0.495487970 0.738711070 0.548889400 0.497964880 0.657726780 0.317299900 0.712029470 0.706993380 0.427724920 0.248328480 0.631855920 0.467120340 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-26a.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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47432139 0.25078136 0.49098905 0.56994970 0.50268449 0.50819075 0.27268538 0.36582588 0.63243871 0.17172094 0.60273939 0.53028107 0.32600617 0.22938930 0.55976882 0.60578353 0.34628902 0.47007918 0.23694642 0.52331365 0.66199420 0.57192735 0.65615774 0.44864026 0.33822132 0.12209191 0.66137712 0.22943731 0.18387465 0.45542844 0.64664184 0.33825022 0.32692586 0.71258227 0.29770738 0.56042381 0.13634708 0.52380626 0.77266124 0.36370452 0.59431963 0.69082512 0.49548797 0.73871107 0.54888940 0.49796488 0.65772678 0.31729990 0.71202947 0.70699338 0.42772492 0.24832848 0.63185592 0.46712034 position of ions in cartesian coordinates (Angst): 4.74321390 2.50781360 4.90989050 5.69949700 5.02684490 5.08190750 2.72685380 3.65825880 6.32438710 1.71720940 6.02739390 5.30281070 3.26006170 2.29389300 5.59768820 6.05783530 3.46289020 4.70079180 2.36946420 5.23313650 6.61994200 5.71927350 6.56157740 4.48640260 3.38221320 1.22091910 6.61377120 2.29437310 1.83874650 4.55428440 6.46641840 3.38250220 3.26925860 7.12582270 2.97707380 5.60423810 1.36347080 5.23806260 7.72661240 3.63704520 5.94319630 6.90825120 4.95487970 7.38711070 5.48889400 4.97964880 6.57726780 3.17299900 7.12029470 7.06993380 4.27724920 2.48328480 6.31855920 4.67120340 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3659261E+03 (-0.1428356E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2704.74334304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75775602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00568717 eigenvalues EBANDS = -268.09085160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.92614503 eV energy without entropy = 365.92045786 energy(sigma->0) = 365.92424930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3632857E+03 (-0.3499501E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2704.74334304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75775602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00227679 eigenvalues EBANDS = -631.37315284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.64043340 eV energy without entropy = 2.63815661 energy(sigma->0) = 2.63967447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9808597E+02 (-0.9774377E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2704.74334304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75775602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01779072 eigenvalues EBANDS = -729.47463970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44553953 eV energy without entropy = -95.46333024 energy(sigma->0) = -95.45146977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4368443E+01 (-0.4358389E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2704.74334304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75775602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02410253 eigenvalues EBANDS = -733.84939447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.81398249 eV energy without entropy = -99.83808501 energy(sigma->0) = -99.82201666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8760994E-01 (-0.8756795E-01) number of electron 50.0000085 magnetization augmentation part 2.6492061 magnetization Broyden mixing: rms(total) = 0.21999E+01 rms(broyden)= 0.21989E+01 rms(prec ) = 0.27075E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2704.74334304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75775602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02372002 eigenvalues EBANDS = -733.93662190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90159243 eV energy without entropy = -99.92531245 energy(sigma->0) = -99.90949910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8439616E+01 (-0.3058374E+01) number of electron 50.0000070 magnetization augmentation part 2.0826287 magnetization Broyden mixing: rms(total) = 0.11594E+01 rms(broyden)= 0.11590E+01 rms(prec ) = 0.12922E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1600 1.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2806.14491441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.42871101 PAW double counting = 3083.70378374 -3022.07474709 entropy T*S EENTRO = 0.03266854 eigenvalues EBANDS = -629.31470807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.46197660 eV energy without entropy = -91.49464514 energy(sigma->0) = -91.47286611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8034660E+00 (-0.1708873E+00) number of electron 50.0000069 magnetization augmentation part 2.0031836 magnetization Broyden mixing: rms(total) = 0.48188E+00 rms(broyden)= 0.48182E+00 rms(prec ) = 0.58748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 1.1245 1.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2831.00494968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.42460763 PAW double counting = 4654.72626550 -4593.17321085 entropy T*S EENTRO = 0.02893986 eigenvalues EBANDS = -605.56739276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.65851062 eV energy without entropy = -90.68745048 energy(sigma->0) = -90.66815724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3757039E+00 (-0.5514040E-01) number of electron 50.0000070 magnetization augmentation part 2.0252384 magnetization Broyden mixing: rms(total) = 0.16452E+00 rms(broyden)= 0.16450E+00 rms(prec ) = 0.22508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.2010 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2846.21003837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.66828500 PAW double counting = 5376.01951767 -5314.47006807 entropy T*S EENTRO = 0.02442181 eigenvalues EBANDS = -591.22215440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28280669 eV energy without entropy = -90.30722850 energy(sigma->0) = -90.29094729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8319036E-01 (-0.1315226E-01) number of electron 50.0000070 magnetization augmentation part 2.0282976 magnetization Broyden mixing: rms(total) = 0.43402E-01 rms(broyden)= 0.43377E-01 rms(prec ) = 0.86322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 2.3510 1.1107 1.1107 1.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2861.86144934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66779776 PAW double counting = 5674.85970062 -5613.36745293 entropy T*S EENTRO = 0.02546190 eigenvalues EBANDS = -576.43090402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19961633 eV energy without entropy = -90.22507823 energy(sigma->0) = -90.20810363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7569577E-02 (-0.4034159E-02) number of electron 50.0000069 magnetization augmentation part 2.0179713 magnetization Broyden mixing: rms(total) = 0.31150E-01 rms(broyden)= 0.31131E-01 rms(prec ) = 0.56107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5500 2.2721 2.2721 0.9355 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2869.99332131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00783292 PAW double counting = 5708.50130182 -5647.02277323 entropy T*S EENTRO = 0.02750548 eigenvalues EBANDS = -568.61982209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19204675 eV energy without entropy = -90.21955223 energy(sigma->0) = -90.20121524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3065257E-02 (-0.7249978E-03) number of electron 50.0000069 magnetization augmentation part 2.0213396 magnetization Broyden mixing: rms(total) = 0.14582E-01 rms(broyden)= 0.14565E-01 rms(prec ) = 0.33917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 2.4685 2.2113 1.0122 1.0122 1.1186 1.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2871.48262484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97337993 PAW double counting = 5656.78808194 -5595.27570231 entropy T*S EENTRO = 0.02650743 eigenvalues EBANDS = -567.13198382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19511201 eV energy without entropy = -90.22161944 energy(sigma->0) = -90.20394782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1592391E-02 (-0.3404331E-03) number of electron 50.0000069 magnetization augmentation part 2.0223509 magnetization Broyden mixing: rms(total) = 0.98610E-02 rms(broyden)= 0.98563E-02 rms(prec ) = 0.24537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5042 2.6050 2.6050 0.9536 1.1340 1.1340 1.0489 1.0489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2873.46062450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04121614 PAW double counting = 5660.80019477 -5599.28456063 entropy T*S EENTRO = 0.02662443 eigenvalues EBANDS = -565.22678427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19670440 eV energy without entropy = -90.22332883 energy(sigma->0) = -90.20557921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 607 total energy-change (2. order) :-0.3146197E-02 (-0.1457074E-03) number of electron 50.0000069 magnetization augmentation part 2.0227424 magnetization Broyden mixing: rms(total) = 0.83424E-02 rms(broyden)= 0.83408E-02 rms(prec ) = 0.16599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5240 2.9105 2.5740 1.6028 0.8929 1.0657 1.0657 1.0401 1.0401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2875.09117466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05587814 PAW double counting = 5643.97482061 -5582.44995211 entropy T*S EENTRO = 0.02636575 eigenvalues EBANDS = -563.62301799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19985060 eV energy without entropy = -90.22621634 energy(sigma->0) = -90.20863918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.3069235E-02 (-0.5095894E-04) number of electron 50.0000069 magnetization augmentation part 2.0221826 magnetization Broyden mixing: rms(total) = 0.46101E-02 rms(broyden)= 0.46095E-02 rms(prec ) = 0.99630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7074 4.3224 2.5516 2.3855 1.0149 1.0149 1.1334 1.1334 0.9816 0.8288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2876.13444205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07172706 PAW double counting = 5647.08970147 -5585.56367701 entropy T*S EENTRO = 0.02643429 eigenvalues EBANDS = -562.59989326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20291983 eV energy without entropy = -90.22935412 energy(sigma->0) = -90.21173126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2900348E-02 (-0.6005418E-04) number of electron 50.0000069 magnetization augmentation part 2.0212635 magnetization Broyden mixing: rms(total) = 0.32394E-02 rms(broyden)= 0.32372E-02 rms(prec ) = 0.56418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 4.7366 2.5374 2.3851 1.0692 1.0692 1.2741 1.0829 1.0829 0.9444 0.9444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.15027646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09229752 PAW double counting = 5652.66431834 -5591.14032465 entropy T*S EENTRO = 0.02657668 eigenvalues EBANDS = -561.60564127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20582018 eV energy without entropy = -90.23239686 energy(sigma->0) = -90.21467907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1821856E-02 (-0.2526962E-04) number of electron 50.0000069 magnetization augmentation part 2.0215566 magnetization Broyden mixing: rms(total) = 0.17554E-02 rms(broyden)= 0.17545E-02 rms(prec ) = 0.32022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8438 6.1286 2.8385 2.4530 1.6723 1.0137 1.0137 1.1232 1.1232 1.0058 1.0058 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.21720194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08333420 PAW double counting = 5649.39800555 -5587.87354687 entropy T*S EENTRO = 0.02649173 eigenvalues EBANDS = -561.53195437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20764203 eV energy without entropy = -90.23413376 energy(sigma->0) = -90.21647261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.8272425E-03 (-0.8040184E-05) number of electron 50.0000069 magnetization augmentation part 2.0217829 magnetization Broyden mixing: rms(total) = 0.15599E-02 rms(broyden)= 0.15595E-02 rms(prec ) = 0.23136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8213 6.4783 2.9335 2.3027 1.9985 1.0696 1.0696 1.1565 1.1565 0.9560 0.9560 0.9782 0.7996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.18981259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07750692 PAW double counting = 5649.32504571 -5587.80009353 entropy T*S EENTRO = 0.02648598 eigenvalues EBANDS = -561.55483144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20846928 eV energy without entropy = -90.23495526 energy(sigma->0) = -90.21729794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3445573E-03 (-0.8447736E-05) number of electron 50.0000069 magnetization augmentation part 2.0219137 magnetization Broyden mixing: rms(total) = 0.14003E-02 rms(broyden)= 0.13991E-02 rms(prec ) = 0.20037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8253 6.6730 2.9662 2.1625 2.1625 1.7945 0.9112 0.9112 1.0291 1.0291 1.0825 1.0825 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.16619985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07540714 PAW double counting = 5649.33989282 -5587.81454010 entropy T*S EENTRO = 0.02650633 eigenvalues EBANDS = -561.57710985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20881383 eV energy without entropy = -90.23532017 energy(sigma->0) = -90.21764928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2421522E-03 (-0.7291573E-05) number of electron 50.0000069 magnetization augmentation part 2.0214531 magnetization Broyden mixing: rms(total) = 0.13636E-02 rms(broyden)= 0.13621E-02 rms(prec ) = 0.17853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8669 7.1962 3.7558 2.4831 2.4831 1.5186 1.0184 1.0184 1.0222 1.0222 0.9208 1.0110 1.0110 0.8381 0.8381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.20635661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07776136 PAW double counting = 5650.66950182 -5589.14483218 entropy T*S EENTRO = 0.02656404 eigenvalues EBANDS = -561.53892409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20905599 eV energy without entropy = -90.23562003 energy(sigma->0) = -90.21791067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4187696E-04 (-0.1340746E-05) number of electron 50.0000069 magnetization augmentation part 2.0215367 magnetization Broyden mixing: rms(total) = 0.85482E-03 rms(broyden)= 0.85469E-03 rms(prec ) = 0.11181E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8397 7.4933 3.8423 2.5943 2.3123 1.4354 1.0699 1.0699 1.1602 1.1602 0.9668 0.9668 0.8961 0.8961 0.8659 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.19969158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07695454 PAW double counting = 5650.20999359 -5588.68496698 entropy T*S EENTRO = 0.02653657 eigenvalues EBANDS = -561.54515366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20909786 eV energy without entropy = -90.23563443 energy(sigma->0) = -90.21794339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2513656E-04 (-0.1694457E-05) number of electron 50.0000069 magnetization augmentation part 2.0216411 magnetization Broyden mixing: rms(total) = 0.28557E-03 rms(broyden)= 0.28423E-03 rms(prec ) = 0.43134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8664 7.6784 4.2224 2.6469 2.5341 1.7399 0.9480 0.9480 1.0232 1.0232 1.1792 1.1792 1.0437 1.0437 0.9275 0.9275 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.19635529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07700301 PAW double counting = 5649.95892974 -5588.43383218 entropy T*S EENTRO = 0.02652860 eigenvalues EBANDS = -561.54862655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20912300 eV energy without entropy = -90.23565160 energy(sigma->0) = -90.21796587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3526000E-04 (-0.5577201E-06) number of electron 50.0000069 magnetization augmentation part 2.0216353 magnetization Broyden mixing: rms(total) = 0.14886E-03 rms(broyden)= 0.14858E-03 rms(prec ) = 0.21179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8755 7.8944 4.5632 2.8162 2.4421 2.1084 1.4018 0.9265 0.9265 1.0252 1.0252 1.1076 1.1076 0.9919 0.9919 0.8453 0.8453 0.8651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.18882142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07689230 PAW double counting = 5649.80763064 -5588.28257582 entropy T*S EENTRO = 0.02652950 eigenvalues EBANDS = -561.55604312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20915826 eV energy without entropy = -90.23568776 energy(sigma->0) = -90.21800143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.5957366E-05 (-0.2087346E-06) number of electron 50.0000069 magnetization augmentation part 2.0216353 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.27207848 -Hartree energ DENC = -2877.18973239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07701144 PAW double counting = 5649.81629466 -5588.29122056 entropy T*S EENTRO = 0.02653017 eigenvalues EBANDS = -561.55527722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20916422 eV energy without entropy = -90.23569439 energy(sigma->0) = -90.21800761 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.8085 2 -79.8059 3 -79.6081 4 -79.3960 5 -93.1720 6 -93.2376 7 -92.8101 8 -92.9364 9 -39.6803 10 -39.7142 11 -39.7924 12 -39.8088 13 -39.4971 14 -39.2822 15 -39.7932 16 -39.8157 17 -39.8813 18 -43.1618 E-fermi : -5.8032 XC(G=0): -2.6425 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2048 2.00000 2 -23.8282 2.00000 3 -23.5798 2.00000 4 -23.2624 2.00000 5 -14.1147 2.00000 6 -13.3904 2.00000 7 -12.3739 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0.389E+02 0.104E+02 -.150E+02 -.218E-02 0.603E-04 0.295E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74321 2.50781 4.90989 -0.207736 0.034180 -0.014833 5.69950 5.02684 5.08191 0.197851 -0.360868 -0.024185 2.72685 3.65826 6.32439 -0.028875 -0.370964 -0.169296 1.71721 6.02739 5.30281 1.752464 0.365923 -1.307821 3.26006 2.29389 5.59769 -0.019854 0.114866 0.073700 6.05784 3.46289 4.70079 -0.081641 0.096157 -0.045789 2.36946 5.23314 6.61994 -0.019219 0.253306 -0.030007 5.71927 6.56158 4.48640 -0.177793 0.277615 -0.028855 3.38221 1.22092 6.61377 0.062932 -0.017462 0.145383 2.29437 1.83875 4.55428 0.078265 0.161072 -0.065877 6.46642 3.38250 3.26926 -0.005702 -0.008338 0.001053 7.12582 2.97707 5.60424 0.095161 0.004783 0.075954 1.36347 5.23806 7.72661 0.086658 0.090069 -0.241870 3.63705 5.94320 6.90825 0.052171 -0.069053 0.315579 4.95488 7.38711 5.48889 0.245342 -0.006491 -0.253903 4.97965 6.57727 3.17300 0.105055 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2.894 0.010 4.156 5 0.669 0.953 0.308 1.929 6 0.672 0.958 0.306 1.936 7 0.675 0.957 0.295 1.927 8 0.687 0.971 0.200 1.858 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.153 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.154 0.001 0.000 0.155 15 0.149 0.001 0.000 0.149 16 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.139 0.004 0.000 0.143 -------------------------------------------------- tot 9.16 15.67 1.13 25.96 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.847 User time (sec): 158.952 System time (sec): 0.896 Elapsed time (sec): 160.017 Maximum memory used (kb): 885176. Average memory used (kb): N/A Minor page faults: 167626 Major page faults: 0 Voluntary context switches: 4543