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 08:27:15 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 0.477 0.216 0.501- 5 1.64 6 1.65 2 0.585 0.453 0.429- 6 1.63 8 1.64 3 0.313 0.353 0.667- 7 1.64 5 1.65 4 0.350 0.563 0.502- 8 1.65 7 1.65 5 0.336 0.212 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.295 0.455- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.291 0.514 0.647- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.496 0.592 0.431- 17 1.49 16 1.49 2 1.64 4 1.65 9 0.342 0.104 0.685- 5 1.48 10 0.227 0.192 0.486- 5 1.49 11 0.661 0.235 0.327- 6 1.49 12 0.717 0.283 0.562- 6 1.49 13 0.145 0.544 0.646- 7 1.49 14 0.364 0.582 0.758- 7 1.49 15 0.338 0.929 0.501- 18 0.75 16 0.471 0.635 0.291- 8 1.49 17 0.570 0.695 0.509- 8 1.49 18 0.310 0.879 0.549- 15 0.75 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) 0.477179690 0.215640150 0.501256380 0.585018240 0.453435730 0.429133350 0.313494570 0.352627220 0.666943540 0.350463840 0.562692020 0.501648520 0.336249370 0.211642630 0.584662690 0.614023910 0.294671540 0.454773110 0.291184540 0.513619840 0.647179010 0.496239230 0.591568730 0.431027090 0.342357840 0.103604380 0.685358040 0.226882790 0.191618580 0.485719020 0.661433490 0.234685000 0.327251660 0.716642830 0.283083000 0.562151160 0.145484670 0.543762900 0.646308390 0.363951400 0.581825290 0.758112400 0.337949840 0.928842810 0.500612220 0.471453130 0.635297840 0.290953340 0.570040000 0.694624400 0.508542170 0.310036440 0.879275760 0.549425610 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) 0.47717969 0.21564015 0.50125638 0.58501824 0.45343573 0.42913335 0.31349457 0.35262722 0.66694354 0.35046384 0.56269202 0.50164852 0.33624937 0.21164263 0.58466269 0.61402391 0.29467154 0.45477311 0.29118454 0.51361984 0.64717901 0.49623923 0.59156873 0.43102709 0.34235784 0.10360438 0.68535804 0.22688279 0.19161858 0.48571902 0.66143349 0.23468500 0.32725166 0.71664283 0.28308300 0.56215116 0.14548467 0.54376290 0.64630839 0.36395140 0.58182529 0.75811240 0.33794984 0.92884281 0.50061222 0.47145313 0.63529784 0.29095334 0.57004000 0.69462440 0.50854217 0.31003644 0.87927576 0.54942561 position of ions in cartesian coordinates (Angst): 4.77179690 2.15640150 5.01256380 5.85018240 4.53435730 4.29133350 3.13494570 3.52627220 6.66943540 3.50463840 5.62692020 5.01648520 3.36249370 2.11642630 5.84662690 6.14023910 2.94671540 4.54773110 2.91184540 5.13619840 6.47179010 4.96239230 5.91568730 4.31027090 3.42357840 1.03604380 6.85358040 2.26882790 1.91618580 4.85719020 6.61433490 2.34685000 3.27251660 7.16642830 2.83083000 5.62151160 1.45484670 5.43762900 6.46308390 3.63951400 5.81825290 7.58112400 3.37949840 9.28842810 5.00612220 4.71453130 6.35297840 2.90953340 5.70040000 6.94624400 5.08542170 3.10036440 8.79275760 5.49425610 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4060 (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) : 0.3720042E+03 (-0.1432585E+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 = 1096.41320764 -Hartree energ DENC = -2886.95486323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16486824 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00645172 eigenvalues EBANDS = -270.35025303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.00422934 eV energy without entropy = 371.99777762 energy(sigma->0) = 372.00207876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3682348E+03 (-0.3565839E+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 = 1096.41320764 -Hartree energ DENC = -2886.95486323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16486824 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00922190 eigenvalues EBANDS = -638.58778548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.76946707 eV energy without entropy = 3.76024516 energy(sigma->0) = 3.76639310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1004735E+03 (-0.1001493E+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 = 1096.41320764 -Hartree energ DENC = -2886.95486323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16486824 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01453579 eigenvalues EBANDS = -739.06658284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70401640 eV energy without entropy = -96.71855219 energy(sigma->0) = -96.70886166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4502077E+01 (-0.4490927E+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 = 1096.41320764 -Hartree energ DENC = -2886.95486323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16486824 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01719282 eigenvalues EBANDS = -743.57131692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.20609346 eV energy without entropy = -101.22328628 energy(sigma->0) = -101.21182440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8828363E-01 (-0.8823477E-01) number of electron 49.9999964 magnetization augmentation part 2.7028206 magnetization Broyden mixing: rms(total) = 0.22758E+01 rms(broyden)= 0.22749E+01 rms(prec ) = 0.27782E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -2886.95486323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16486824 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01692090 eigenvalues EBANDS = -743.65932864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.29437709 eV energy without entropy = -101.31129799 energy(sigma->0) = -101.30001739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8675019E+01 (-0.3094161E+01) number of electron 49.9999970 magnetization augmentation part 2.1345566 magnetization Broyden mixing: rms(total) = 0.11893E+01 rms(broyden)= 0.11890E+01 rms(prec ) = 0.13213E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1932 1.1932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -2989.05243630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99522483 PAW double counting = 3164.40580140 -3102.80351195 entropy T*S EENTRO = 0.01832698 eigenvalues EBANDS = -638.23112200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.61935820 eV energy without entropy = -92.63768518 energy(sigma->0) = -92.62546720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8577403E+00 (-0.1733610E+00) number of electron 49.9999970 magnetization augmentation part 2.0478625 magnetization Broyden mixing: rms(total) = 0.48073E+00 rms(broyden)= 0.48067E+00 rms(prec ) = 0.58429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.1154 1.4437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3015.77373030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17881617 PAW double counting = 4889.90246821 -4828.43111634 entropy T*S EENTRO = 0.01651991 eigenvalues EBANDS = -612.70293440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76161791 eV energy without entropy = -91.77813781 energy(sigma->0) = -91.76712454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3760970E+00 (-0.5380987E-01) number of electron 49.9999970 magnetization augmentation part 2.0671859 magnetization Broyden mixing: rms(total) = 0.16237E+00 rms(broyden)= 0.16236E+00 rms(prec ) = 0.22156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 2.1946 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3031.39276220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47439779 PAW double counting = 5667.27066525 -5605.81171482 entropy T*S EENTRO = 0.01461956 eigenvalues EBANDS = -597.98908532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38552091 eV energy without entropy = -91.40014047 energy(sigma->0) = -91.39039410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8259068E-01 (-0.1299644E-01) number of electron 49.9999970 magnetization augmentation part 2.0690937 magnetization Broyden mixing: rms(total) = 0.42084E-01 rms(broyden)= 0.42063E-01 rms(prec ) = 0.85328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 2.4447 1.0968 1.0968 1.6829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3047.15993434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47408263 PAW double counting = 5970.43325295 -5909.02875947 entropy T*S EENTRO = 0.01422240 eigenvalues EBANDS = -583.08415323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30293023 eV energy without entropy = -91.31715263 energy(sigma->0) = -91.30767103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) : 0.9086460E-02 (-0.4311767E-02) number of electron 49.9999970 magnetization augmentation part 2.0587922 magnetization Broyden mixing: rms(total) = 0.29704E-01 rms(broyden)= 0.29693E-01 rms(prec ) = 0.52934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6610 2.5034 2.5034 0.9602 1.1689 1.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3057.05984705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86034213 PAW double counting = 5984.19955264 -5922.80895872 entropy T*S EENTRO = 0.01460864 eigenvalues EBANDS = -573.54790024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29384377 eV energy without entropy = -91.30845240 energy(sigma->0) = -91.29871331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4661966E-02 (-0.1358771E-02) number of electron 49.9999970 magnetization augmentation part 2.0664266 magnetization Broyden mixing: rms(total) = 0.15520E-01 rms(broyden)= 0.15510E-01 rms(prec ) = 0.30483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6461 2.7794 1.9079 1.9079 0.9577 1.1617 1.1617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3058.44946605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76730606 PAW double counting = 5899.62391725 -5838.18466400 entropy T*S EENTRO = 0.01473737 eigenvalues EBANDS = -572.11869520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29850573 eV energy without entropy = -91.31324310 energy(sigma->0) = -91.30341819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2822914E-02 (-0.2766750E-03) number of electron 49.9999970 magnetization augmentation part 2.0654248 magnetization Broyden mixing: rms(total) = 0.92803E-02 rms(broyden)= 0.92796E-02 rms(prec ) = 0.18396E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8090 3.7407 2.5310 2.1022 1.1546 1.1546 0.9516 1.0283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3061.44028162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87702870 PAW double counting = 5925.14234817 -5863.70508702 entropy T*S EENTRO = 0.01460710 eigenvalues EBANDS = -569.23830282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30132865 eV energy without entropy = -91.31593575 energy(sigma->0) = -91.30619768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3805081E-02 (-0.1716469E-03) number of electron 49.9999970 magnetization augmentation part 2.0636408 magnetization Broyden mixing: rms(total) = 0.50884E-02 rms(broyden)= 0.50856E-02 rms(prec ) = 0.93870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7476 3.7810 2.3132 2.3132 0.9440 1.1564 1.1564 1.1582 1.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.20375052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89122750 PAW double counting = 5921.42237673 -5859.98257432 entropy T*S EENTRO = 0.01461603 eigenvalues EBANDS = -567.49538799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30513373 eV energy without entropy = -91.31974975 energy(sigma->0) = -91.31000573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.3271087E-02 (-0.9448638E-04) number of electron 49.9999970 magnetization augmentation part 2.0652464 magnetization Broyden mixing: rms(total) = 0.46870E-02 rms(broyden)= 0.46846E-02 rms(prec ) = 0.72191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8937 5.3343 2.5412 2.4147 1.4766 0.9236 1.0745 1.0745 1.1022 1.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.45607420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88257712 PAW double counting = 5922.30526809 -5860.86494928 entropy T*S EENTRO = 0.01484982 eigenvalues EBANDS = -567.23843520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30840481 eV energy without entropy = -91.32325463 energy(sigma->0) = -91.31335475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1547693E-02 (-0.4133441E-04) number of electron 49.9999970 magnetization augmentation part 2.0638536 magnetization Broyden mixing: rms(total) = 0.33318E-02 rms(broyden)= 0.33302E-02 rms(prec ) = 0.48671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8703 5.8533 2.7395 2.1679 1.9913 1.1346 1.1346 0.9435 0.9435 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.86984456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89369797 PAW double counting = 5928.32215881 -5866.88619884 entropy T*S EENTRO = 0.01482586 eigenvalues EBANDS = -566.83295057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30995251 eV energy without entropy = -91.32477836 energy(sigma->0) = -91.31489446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8181737E-03 (-0.1574004E-04) number of electron 49.9999970 magnetization augmentation part 2.0639084 magnetization Broyden mixing: rms(total) = 0.11315E-02 rms(broyden)= 0.11297E-02 rms(prec ) = 0.22650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 6.8306 3.1889 2.5534 1.9187 1.2817 1.1714 1.1714 0.9491 0.9769 0.9938 0.9938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.80711208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88544314 PAW double counting = 5925.27622527 -5863.83866795 entropy T*S EENTRO = 0.01475265 eigenvalues EBANDS = -566.88977053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31077068 eV energy without entropy = -91.32552333 energy(sigma->0) = -91.31568823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) :-0.8950079E-03 (-0.1363261E-04) number of electron 49.9999970 magnetization augmentation part 2.0639467 magnetization Broyden mixing: rms(total) = 0.16368E-02 rms(broyden)= 0.16362E-02 rms(prec ) = 0.21351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9820 7.0249 3.3997 2.5565 2.1416 1.5788 0.9944 0.9944 1.1438 1.1438 0.9172 0.9447 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.79641657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88462676 PAW double counting = 5925.46954057 -5864.03127795 entropy T*S EENTRO = 0.01470419 eigenvalues EBANDS = -566.90120152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31166569 eV energy without entropy = -91.32636987 energy(sigma->0) = -91.31656708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1977823E-03 (-0.1736844E-05) number of electron 49.9999970 magnetization augmentation part 2.0639874 magnetization Broyden mixing: rms(total) = 0.91877E-03 rms(broyden)= 0.91868E-03 rms(prec ) = 0.11827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9930 7.1835 3.6614 2.4597 2.4597 1.6496 1.1007 1.1007 1.1308 1.1308 1.1047 1.1047 0.9111 0.9111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.75861632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88205049 PAW double counting = 5923.74740219 -5862.30869593 entropy T*S EENTRO = 0.01474341 eigenvalues EBANDS = -566.93710616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31186347 eV energy without entropy = -91.32660688 energy(sigma->0) = -91.31677794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1271780E-03 (-0.4458247E-05) number of electron 49.9999970 magnetization augmentation part 2.0639642 magnetization Broyden mixing: rms(total) = 0.68862E-03 rms(broyden)= 0.68758E-03 rms(prec ) = 0.89498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0041 7.4460 4.2250 2.5127 2.5127 1.9370 1.1268 1.1268 1.1351 1.1351 1.0849 1.0006 1.0006 0.9185 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.74239632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88139848 PAW double counting = 5923.59959280 -5862.16085555 entropy T*S EENTRO = 0.01477106 eigenvalues EBANDS = -566.95285995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31199065 eV energy without entropy = -91.32676171 energy(sigma->0) = -91.31691433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3408252E-04 (-0.5012387E-06) number of electron 49.9999970 magnetization augmentation part 2.0639162 magnetization Broyden mixing: rms(total) = 0.26408E-03 rms(broyden)= 0.26397E-03 rms(prec ) = 0.35773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0132 7.7686 4.5823 2.7716 2.5122 1.9216 1.0888 1.0888 1.2469 1.1686 1.1686 1.0012 1.0012 1.0228 0.9550 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.74898229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88218442 PAW double counting = 5923.90770636 -5862.46908487 entropy T*S EENTRO = 0.01474898 eigenvalues EBANDS = -566.94695617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31202473 eV energy without entropy = -91.32677371 energy(sigma->0) = -91.31694106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1994762E-04 (-0.2948597E-06) number of electron 49.9999970 magnetization augmentation part 2.0638870 magnetization Broyden mixing: rms(total) = 0.17507E-03 rms(broyden)= 0.17499E-03 rms(prec ) = 0.23517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0232 7.8974 4.7836 2.7893 2.5650 1.9763 1.9763 1.1303 1.1303 1.1296 1.1296 1.0722 1.0722 0.9293 0.9293 0.9302 0.9302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.75283070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88248697 PAW double counting = 5923.93004848 -5862.49157463 entropy T*S EENTRO = 0.01475222 eigenvalues EBANDS = -566.94328585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31204468 eV energy without entropy = -91.32679690 energy(sigma->0) = -91.31696209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1195703E-04 (-0.1719769E-06) number of electron 49.9999970 magnetization augmentation part 2.0638840 magnetization Broyden mixing: rms(total) = 0.90053E-04 rms(broyden)= 0.89964E-04 rms(prec ) = 0.11870E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9815 7.9766 4.8551 2.9081 2.4667 2.3468 1.9496 1.1024 1.1024 1.1412 1.1412 0.9572 0.9572 1.0601 1.0601 0.9254 0.9254 0.8108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.75458685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88263145 PAW double counting = 5924.03846015 -5862.60011381 entropy T*S EENTRO = 0.01474584 eigenvalues EBANDS = -566.94155224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31205664 eV energy without entropy = -91.32680247 energy(sigma->0) = -91.31697191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1224570E-05 (-0.8330033E-07) number of electron 49.9999970 magnetization augmentation part 2.0638840 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.41320764 -Hartree energ DENC = -3063.75437818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88263229 PAW double counting = 5924.03438400 -5862.59602821 entropy T*S EENTRO = 0.01474230 eigenvalues EBANDS = -566.94176889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31205786 eV energy without entropy = -91.32680016 energy(sigma->0) = -91.31697196 -------------------------------------------------------------------------------------------------------- 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 -79.6916 2 -79.7258 3 -79.6883 4 -79.7356 5 -93.1072 6 -93.1489 7 -93.1286 8 -93.1653 9 -39.6743 10 -39.6589 11 -39.6500 12 -39.6235 13 -39.6771 14 -39.6998 15 -40.5724 16 -39.6995 17 -39.7097 18 -40.5616 E-fermi : -5.7000 XC(G=0): -2.5824 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3378 2.00000 2 -23.7984 2.00000 3 -23.7922 2.00000 4 -23.2393 2.00000 5 -14.2971 2.00000 6 -13.1134 2.00000 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0.273E+01 0.919E+01 0.616E+01 0.217E-03 0.337E-03 -.405E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.77180 2.15640 5.01256 0.268913 0.028639 -0.124675 5.85018 4.53436 4.29133 0.001041 0.228957 -0.039940 3.13495 3.52627 6.66944 -0.003068 -0.210850 -0.015335 3.50464 5.62692 5.01649 -0.002655 0.107624 -0.001570 3.36249 2.11643 5.84663 -0.017504 0.166369 0.075861 6.14024 2.94672 4.54773 -0.075865 -0.157820 0.049804 2.91185 5.13620 6.47179 -0.155279 0.121453 0.045642 4.96239 5.91569 4.31027 0.059079 -0.134844 -0.135869 3.42358 1.03604 6.85358 -0.003975 -0.025469 0.077812 2.26883 1.91619 4.85719 -0.040989 -0.019546 0.027025 6.61433 2.34685 3.27252 -0.034065 -0.028416 0.022365 7.16643 2.83083 5.62151 -0.022243 -0.016333 0.000045 1.45485 5.43763 6.46308 0.036351 0.019741 0.041294 3.63951 5.81825 7.58112 -0.045374 0.018584 -0.036980 3.37950 9.28843 5.00612 0.016416 -0.046686 -0.072373 4.71453 6.35298 2.90953 -0.012628 -0.019910 0.054791 5.70040 6.94624 5.08542 0.048275 0.014031 0.037748 3.10036 8.79276 5.49426 -0.016430 -0.045521 -0.005645 ----------------------------------------------------------------------------------- total drift: -0.017801 -0.026890 -0.015943 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3120578597 eV energy without entropy= -91.3268001628 energy(sigma->0) = -91.31697196 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.978 0.005 4.217 2 1.232 2.985 0.004 4.221 3 1.237 2.974 0.005 4.216 4 1.239 2.967 0.006 4.212 5 0.674 0.957 0.308 1.939 6 0.670 0.953 0.309 1.933 7 0.674 0.961 0.307 1.943 8 0.673 0.956 0.306 1.935 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.128 User time (sec): 158.320 System time (sec): 0.808 Elapsed time (sec): 159.312 Maximum memory used (kb): 893544. Average memory used (kb): N/A Minor page faults: 178926 Major page faults: 0 Voluntary context switches: 3000