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 01:25:21 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 0.468 0.238 0.479- 5 1.64 6 1.64 2 0.539 0.476 0.374- 6 1.64 8 1.65 3 0.330 0.374 0.667- 5 1.64 7 1.65 4 0.278 0.633 0.599- 18 0.95 7 1.66 5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.593 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.264 0.516 0.716- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.475- 5 1.49 11 0.662 0.261 0.322- 6 1.48 12 0.684 0.356 0.548- 6 1.49 13 0.118 0.496 0.738- 7 1.49 14 0.336 0.558 0.839- 7 1.49 15 0.394 0.688 0.351- 8 1.49 16 0.623 0.695 0.270- 8 1.49 17 0.579 0.692 0.510- 8 1.50 18 0.339 0.705 0.612- 4 0.95 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) 0.467552380 0.238339520 0.479363040 0.539498470 0.476407390 0.374132530 0.330265990 0.373699560 0.666869870 0.277675620 0.633242340 0.599445140 0.329355240 0.242640240 0.567968080 0.593437270 0.332893510 0.432215250 0.263660670 0.515866380 0.716324640 0.532994530 0.640918150 0.376363600 0.325992670 0.119939140 0.651739650 0.213335750 0.247994970 0.474801410 0.662436610 0.261117810 0.322099000 0.684478320 0.356159590 0.548408370 0.118015650 0.495997290 0.737803230 0.336073670 0.558122470 0.839431520 0.394170490 0.687510820 0.351451940 0.623003890 0.695056910 0.270485360 0.578691900 0.691844920 0.509738520 0.339446980 0.704766970 0.612416870 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) 0.46755238 0.23833952 0.47936304 0.53949847 0.47640739 0.37413253 0.33026599 0.37369956 0.66686987 0.27767562 0.63324234 0.59944514 0.32935524 0.24264024 0.56796808 0.59343727 0.33289351 0.43221525 0.26366067 0.51586638 0.71632464 0.53299453 0.64091815 0.37636360 0.32599267 0.11993914 0.65173965 0.21333575 0.24799497 0.47480141 0.66243661 0.26111781 0.32209900 0.68447832 0.35615959 0.54840837 0.11801565 0.49599729 0.73780323 0.33607367 0.55812247 0.83943152 0.39417049 0.68751082 0.35145194 0.62300389 0.69505691 0.27048536 0.57869190 0.69184492 0.50973852 0.33944698 0.70476697 0.61241687 position of ions in cartesian coordinates (Angst): 4.67552380 2.38339520 4.79363040 5.39498470 4.76407390 3.74132530 3.30265990 3.73699560 6.66869870 2.77675620 6.33242340 5.99445140 3.29355240 2.42640240 5.67968080 5.93437270 3.32893510 4.32215250 2.63660670 5.15866380 7.16324640 5.32994530 6.40918150 3.76363600 3.25992670 1.19939140 6.51739650 2.13335750 2.47994970 4.74801410 6.62436610 2.61117810 3.22099000 6.84478320 3.56159590 5.48408370 1.18015650 4.95997290 7.37803230 3.36073670 5.58122470 8.39431520 3.94170490 6.87510820 3.51451940 6.23003890 6.95056910 2.70485360 5.78691900 6.91844920 5.09738520 3.39446980 7.04766970 6.12416870 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 : 632 total energy-change (2. order) : 0.3649497E+03 (-0.1432966E+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 = 899.07089806 -Hartree energ DENC = -2693.13089900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90332556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00007134 eigenvalues EBANDS = -273.61838591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.94968537 eV energy without entropy = 364.94975671 energy(sigma->0) = 364.94970915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3608855E+03 (-0.3462445E+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 = 899.07089806 -Hartree energ DENC = -2693.13089900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90332556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00388451 eigenvalues EBANDS = -634.50788975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.06413738 eV energy without entropy = 4.06025287 energy(sigma->0) = 4.06284254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9967277E+02 (-0.9934274E+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 = 899.07089806 -Hartree energ DENC = -2693.13089900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90332556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01847609 eigenvalues EBANDS = -734.19525003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60863132 eV energy without entropy = -95.62710741 energy(sigma->0) = -95.61479002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4584344E+01 (-0.4573552E+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 = 899.07089806 -Hartree energ DENC = -2693.13089900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90332556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02459227 eigenvalues EBANDS = -738.78571001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19297512 eV energy without entropy = -100.21756740 energy(sigma->0) = -100.20117255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8938992E-01 (-0.8934824E-01) number of electron 50.0000034 magnetization augmentation part 2.6754248 magnetization Broyden mixing: rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01 rms(prec ) = 0.27323E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2693.13089900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90332556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02414695 eigenvalues EBANDS = -738.87465461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28236504 eV energy without entropy = -100.30651200 energy(sigma->0) = -100.29041403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8624608E+01 (-0.3098902E+01) number of electron 50.0000028 magnetization augmentation part 2.1131953 magnetization Broyden mixing: rms(total) = 0.11690E+01 rms(broyden)= 0.11686E+01 rms(prec ) = 0.13027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2796.21165071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66019749 PAW double counting = 3100.61356953 -3039.02868117 entropy T*S EENTRO = 0.02032145 eigenvalues EBANDS = -632.41756249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65775664 eV energy without entropy = -91.67807809 energy(sigma->0) = -91.66453045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8179398E+00 (-0.1831038E+00) number of electron 50.0000027 magnetization augmentation part 2.0249791 magnetization Broyden mixing: rms(total) = 0.48329E+00 rms(broyden)= 0.48322E+00 rms(prec ) = 0.59067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2583 1.1423 1.3742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2822.52853893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75150678 PAW double counting = 4722.79470842 -4661.32471555 entropy T*S EENTRO = 0.01873649 eigenvalues EBANDS = -607.25756327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83981680 eV energy without entropy = -90.85855329 energy(sigma->0) = -90.84606230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3849245E+00 (-0.5547481E-01) number of electron 50.0000027 magnetization augmentation part 2.0481155 magnetization Broyden mixing: rms(total) = 0.16933E+00 rms(broyden)= 0.16932E+00 rms(prec ) = 0.23154E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.2017 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2837.54673487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98264635 PAW double counting = 5424.76356916 -5363.29591511 entropy T*S EENTRO = 0.01763793 eigenvalues EBANDS = -593.08214497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45489225 eV energy without entropy = -90.47253018 energy(sigma->0) = -90.46077156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9010106E-01 (-0.1385098E-01) number of electron 50.0000027 magnetization augmentation part 2.0515812 magnetization Broyden mixing: rms(total) = 0.43191E-01 rms(broyden)= 0.43168E-01 rms(prec ) = 0.86825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 2.3784 1.1068 1.1068 1.4865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2853.84267314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02518445 PAW double counting = 5731.48683323 -5670.07594874 entropy T*S EENTRO = 0.01728360 eigenvalues EBANDS = -577.68151986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36479119 eV energy without entropy = -90.38207480 energy(sigma->0) = -90.37055240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6279710E-02 (-0.4854888E-02) number of electron 50.0000027 magnetization augmentation part 2.0405998 magnetization Broyden mixing: rms(total) = 0.32454E-01 rms(broyden)= 0.32441E-01 rms(prec ) = 0.55070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5471 2.2890 2.2890 0.9155 1.1209 1.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2862.88260453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40221184 PAW double counting = 5765.95516003 -5704.55894091 entropy T*S EENTRO = 0.01667135 eigenvalues EBANDS = -568.99705852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35851148 eV energy without entropy = -90.37518283 energy(sigma->0) = -90.36406860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3751974E-02 (-0.7541999E-03) number of electron 50.0000027 magnetization augmentation part 2.0430993 magnetization Broyden mixing: rms(total) = 0.14074E-01 rms(broyden)= 0.14072E-01 rms(prec ) = 0.32804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 2.7006 1.9067 1.0235 1.2174 1.2412 1.2412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2863.88734295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34814111 PAW double counting = 5711.82734079 -5650.39728207 entropy T*S EENTRO = 0.01661514 eigenvalues EBANDS = -567.97578473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36226346 eV energy without entropy = -90.37887860 energy(sigma->0) = -90.36780184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3399049E-02 (-0.7212918E-03) number of electron 50.0000027 magnetization augmentation part 2.0472423 magnetization Broyden mixing: rms(total) = 0.13325E-01 rms(broyden)= 0.13315E-01 rms(prec ) = 0.23593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 2.6573 2.6206 0.9536 1.1393 1.1393 1.0933 1.0933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2866.40266881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42236648 PAW double counting = 5711.37854073 -5649.93549230 entropy T*S EENTRO = 0.01668017 eigenvalues EBANDS = -565.55113804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36566251 eV energy without entropy = -90.38234268 energy(sigma->0) = -90.37122256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2628159E-02 (-0.1619855E-03) number of electron 50.0000027 magnetization augmentation part 2.0460796 magnetization Broyden mixing: rms(total) = 0.79795E-02 rms(broyden)= 0.79782E-02 rms(prec ) = 0.15227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6677 3.3992 2.5095 2.1493 0.9349 1.0938 1.0938 1.0804 1.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2867.19762841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40357361 PAW double counting = 5691.68900781 -5630.24251898 entropy T*S EENTRO = 0.01648310 eigenvalues EBANDS = -564.74325705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36829067 eV energy without entropy = -90.38477376 energy(sigma->0) = -90.37378503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3113225E-02 (-0.1407774E-03) number of electron 50.0000027 magnetization augmentation part 2.0446388 magnetization Broyden mixing: rms(total) = 0.60224E-02 rms(broyden)= 0.60196E-02 rms(prec ) = 0.94695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7108 4.3514 2.4300 2.4300 1.1405 1.1405 1.0506 0.8768 0.9887 0.9887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2868.74049100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44394222 PAW double counting = 5703.85092111 -5642.40509937 entropy T*S EENTRO = 0.01634177 eigenvalues EBANDS = -563.24306788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37140389 eV energy without entropy = -90.38774566 energy(sigma->0) = -90.37685115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2203285E-02 (-0.3714183E-04) number of electron 50.0000027 magnetization augmentation part 2.0437390 magnetization Broyden mixing: rms(total) = 0.45084E-02 rms(broyden)= 0.45073E-02 rms(prec ) = 0.66770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7745 5.1648 2.6794 2.2978 1.0681 1.0681 1.4219 1.0861 1.0861 0.9362 0.9362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.24988216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45690547 PAW double counting = 5708.24325714 -5646.80028584 entropy T*S EENTRO = 0.01636164 eigenvalues EBANDS = -562.74601268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37360718 eV energy without entropy = -90.38996882 energy(sigma->0) = -90.37906106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1424942E-02 (-0.7380718E-04) number of electron 50.0000027 magnetization augmentation part 2.0456808 magnetization Broyden mixing: rms(total) = 0.34509E-02 rms(broyden)= 0.34467E-02 rms(prec ) = 0.48418E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8781 5.8903 2.9756 2.6203 1.8262 1.0301 1.0301 1.1508 1.1508 1.1875 0.9190 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.13944387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43982378 PAW double counting = 5701.70137561 -5640.25402318 entropy T*S EENTRO = 0.01640121 eigenvalues EBANDS = -562.84521492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37503212 eV energy without entropy = -90.39143333 energy(sigma->0) = -90.38049919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 754 total energy-change (2. order) :-0.8806034E-03 (-0.1610662E-04) number of electron 50.0000027 magnetization augmentation part 2.0456110 magnetization Broyden mixing: rms(total) = 0.22316E-02 rms(broyden)= 0.22313E-02 rms(prec ) = 0.28268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 6.3068 2.9929 2.5098 2.0354 1.0206 1.0206 1.1406 1.1406 1.0753 0.8881 0.9280 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.23339064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44089645 PAW double counting = 5704.36859479 -5642.92206071 entropy T*S EENTRO = 0.01634837 eigenvalues EBANDS = -562.75235025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37591272 eV energy without entropy = -90.39226109 energy(sigma->0) = -90.38136218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1440025E-03 (-0.4791765E-05) number of electron 50.0000027 magnetization augmentation part 2.0453850 magnetization Broyden mixing: rms(total) = 0.11062E-02 rms(broyden)= 0.11056E-02 rms(prec ) = 0.15050E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8782 6.6317 3.1649 2.3996 2.3996 1.0432 1.0432 1.4366 1.1699 1.1699 1.0848 1.0848 0.8940 0.8940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.21137379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43958722 PAW double counting = 5704.54463667 -5643.09809973 entropy T*S EENTRO = 0.01634689 eigenvalues EBANDS = -562.77320323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37605672 eV energy without entropy = -90.39240361 energy(sigma->0) = -90.38150569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.2181719E-03 (-0.3720119E-05) number of electron 50.0000027 magnetization augmentation part 2.0450814 magnetization Broyden mixing: rms(total) = 0.39675E-03 rms(broyden)= 0.39577E-03 rms(prec ) = 0.61023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9304 7.3442 4.0375 2.6422 2.2751 1.6543 1.0194 1.0194 1.1038 1.1038 1.0810 1.0810 0.9570 0.8536 0.8536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.21053461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43974011 PAW double counting = 5705.87965954 -5644.43335692 entropy T*S EENTRO = 0.01633834 eigenvalues EBANDS = -562.77417062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37627490 eV energy without entropy = -90.39261324 energy(sigma->0) = -90.38172101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4968587E-04 (-0.4662536E-06) number of electron 50.0000027 magnetization augmentation part 2.0450288 magnetization Broyden mixing: rms(total) = 0.46855E-03 rms(broyden)= 0.46844E-03 rms(prec ) = 0.60607E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9164 7.4650 4.0145 2.6194 2.0912 1.9964 1.1107 1.1107 1.1409 1.1409 1.1645 1.1645 0.9389 0.9389 0.9647 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.20903777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43975063 PAW double counting = 5706.15602238 -5644.70981091 entropy T*S EENTRO = 0.01633478 eigenvalues EBANDS = -562.77563295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37632458 eV energy without entropy = -90.39265937 energy(sigma->0) = -90.38176951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.4333141E-04 (-0.7330380E-06) number of electron 50.0000027 magnetization augmentation part 2.0449996 magnetization Broyden mixing: rms(total) = 0.50527E-03 rms(broyden)= 0.50512E-03 rms(prec ) = 0.64044E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9893 7.7583 4.5998 2.7472 2.7472 2.1180 1.5975 1.0473 1.0473 1.1514 1.1514 1.1187 1.1187 0.9256 0.9256 0.8874 0.8874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.20971239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44015638 PAW double counting = 5705.63182563 -5644.18573945 entropy T*S EENTRO = 0.01633561 eigenvalues EBANDS = -562.77528296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37636791 eV energy without entropy = -90.39270353 energy(sigma->0) = -90.38181312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.2095494E-04 (-0.4346513E-06) number of electron 50.0000027 magnetization augmentation part 2.0450425 magnetization Broyden mixing: rms(total) = 0.31846E-03 rms(broyden)= 0.31840E-03 rms(prec ) = 0.39816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9342 7.7765 4.6193 2.7979 2.7979 2.1250 1.7779 1.0664 1.0664 1.0876 1.0876 1.0946 1.0946 0.9625 0.9625 0.8918 0.8918 0.7814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.19120378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43923208 PAW double counting = 5704.97847616 -5643.53221793 entropy T*S EENTRO = 0.01634088 eigenvalues EBANDS = -562.79306555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37638887 eV energy without entropy = -90.39272975 energy(sigma->0) = -90.38183583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1658270E-05 (-0.3983024E-06) number of electron 50.0000027 magnetization augmentation part 2.0450425 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.07089806 -Hartree energ DENC = -2869.18650062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43890640 PAW double counting = 5704.86873475 -5643.42238429 entropy T*S EENTRO = 0.01634160 eigenvalues EBANDS = -562.79753762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37639053 eV energy without entropy = -90.39273212 energy(sigma->0) = -90.38183772 -------------------------------------------------------------------------------------------------------- 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 -79.6465 2 -79.6481 3 -79.6984 4 -79.6475 5 -93.1188 6 -93.0746 7 -93.0536 8 -92.7238 9 -39.6783 10 -39.6496 11 -39.5975 12 -39.6002 13 -39.6318 14 -39.7073 15 -39.6512 16 -39.6277 17 -39.7269 18 -44.1997 E-fermi : -5.7548 XC(G=0): -2.6499 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2536 2.00000 2 -24.0198 2.00000 3 -23.6632 2.00000 4 -23.3340 2.00000 5 -14.0582 2.00000 6 -13.4304 2.00000 7 -12.5940 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0.141E+02 0.242E+02 0.319E+02 -.101E-02 0.981E-03 0.832E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67552 2.38340 4.79363 0.034079 0.037071 0.004594 5.39498 4.76407 3.74133 -0.014977 -0.024526 0.006233 3.30266 3.73700 6.66870 -0.067342 0.069037 0.047881 2.77676 6.33242 5.99445 -0.611233 -0.781902 0.088704 3.29355 2.42640 5.67968 0.018945 0.000039 -0.026233 5.93437 3.32894 4.32215 0.034779 0.029934 -0.043746 2.63661 5.15866 7.16325 0.028646 0.148300 -0.175451 5.32995 6.40918 3.76364 0.097313 0.013836 0.001670 3.25993 1.19939 6.51740 -0.002697 -0.013097 0.020883 2.13336 2.47995 4.74801 -0.026428 0.023975 0.015444 6.62437 2.61118 3.22099 0.007842 -0.020648 -0.001806 6.84478 3.56160 5.48408 -0.049554 0.025351 -0.031893 1.18016 4.95997 7.37803 -0.000056 -0.043320 0.020325 3.36074 5.58122 8.39432 -0.019817 -0.017957 0.012407 3.94170 6.87511 3.51452 -0.029760 -0.025283 -0.055142 6.23004 6.95057 2.70485 0.032466 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2.955 0.011 4.209 5 0.672 0.958 0.307 1.937 6 0.670 0.956 0.308 1.935 7 0.673 0.957 0.296 1.925 8 0.686 0.978 0.205 1.869 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.159 0.006 0.000 0.165 -------------------------------------------------- tot 9.17 15.74 1.14 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 161.295 User time (sec): 160.375 System time (sec): 0.920 Elapsed time (sec): 161.505 Maximum memory used (kb): 890372. Average memory used (kb): N/A Minor page faults: 166490 Major page faults: 0 Voluntary context switches: 3105