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 01:25:20 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 0.470 0.225 0.492- 5 1.64 6 1.64 2 0.554 0.473 0.411- 6 1.62 8 1.63 3 0.324 0.353 0.678- 7 1.64 5 1.65 4 0.357 0.581 0.535- 7 1.65 8 1.69 5 0.330 0.223 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.597 0.321 0.448- 11 1.48 12 1.49 2 1.62 1 1.64 7 0.295 0.514 0.672- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.495 0.621 0.445- 17 1.49 16 1.50 2 1.63 4 1.69 9 0.327 0.099 0.658- 5 1.48 10 0.215 0.229 0.484- 5 1.49 11 0.653 0.266 0.323- 6 1.48 12 0.696 0.324 0.561- 6 1.49 13 0.148 0.540 0.669- 7 1.49 14 0.360 0.575 0.792- 7 1.49 15 0.372 0.801 0.452- 16 0.497 0.679 0.307- 8 1.50 17 0.591 0.698 0.531- 8 1.49 18 0.329 0.752 0.497- 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) 0.470384960 0.225371890 0.491589090 0.553914000 0.472533720 0.410694600 0.323902050 0.352758130 0.677776140 0.357464330 0.581380810 0.535018380 0.330250100 0.222634600 0.577232230 0.597176890 0.320655860 0.448218320 0.294536730 0.514436990 0.672392880 0.495404860 0.621093840 0.445451530 0.327466770 0.098582780 0.658381270 0.214772100 0.228594920 0.483996930 0.652886570 0.265764140 0.322739630 0.695605320 0.323647010 0.560581260 0.147689930 0.539543960 0.668636050 0.359500040 0.575360890 0.791702650 0.371738100 0.801432160 0.452282520 0.496945660 0.679222870 0.307071270 0.591153450 0.697500410 0.530591770 0.329294240 0.752002990 0.496701500 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) 0.47038496 0.22537189 0.49158909 0.55391400 0.47253372 0.41069460 0.32390205 0.35275813 0.67777614 0.35746433 0.58138081 0.53501838 0.33025010 0.22263460 0.57723223 0.59717689 0.32065586 0.44821832 0.29453673 0.51443699 0.67239288 0.49540486 0.62109384 0.44545153 0.32746677 0.09858278 0.65838127 0.21477210 0.22859492 0.48399693 0.65288657 0.26576414 0.32273963 0.69560532 0.32364701 0.56058126 0.14768993 0.53954396 0.66863605 0.35950004 0.57536089 0.79170265 0.37173810 0.80143216 0.45228252 0.49694566 0.67922287 0.30707127 0.59115345 0.69750041 0.53059177 0.32929424 0.75200299 0.49670150 position of ions in cartesian coordinates (Angst): 4.70384960 2.25371890 4.91589090 5.53914000 4.72533720 4.10694600 3.23902050 3.52758130 6.77776140 3.57464330 5.81380810 5.35018380 3.30250100 2.22634600 5.77232230 5.97176890 3.20655860 4.48218320 2.94536730 5.14436990 6.72392880 4.95404860 6.21093840 4.45451530 3.27466770 0.98582780 6.58381270 2.14772100 2.28594920 4.83996930 6.52886570 2.65764140 3.22739630 6.95605320 3.23647010 5.60581260 1.47689930 5.39543960 6.68636050 3.59500040 5.75360890 7.91702650 3.71738100 8.01432160 4.52282520 4.96945660 6.79222870 3.07071270 5.91153450 6.97500410 5.30591770 3.29294240 7.52002990 4.96701500 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4064 (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) : 0.3756688E+03 (-0.1431171E+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 = 1147.53683563 -Hartree energ DENC = -2937.43229413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60334201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00252663 eigenvalues EBANDS = -267.76638957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.66883855 eV energy without entropy = 375.66631193 energy(sigma->0) = 375.66799634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3718328E+03 (-0.3598938E+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 = 1147.53683563 -Hartree energ DENC = -2937.43229413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60334201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00598957 eigenvalues EBANDS = -639.60265934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.83603173 eV energy without entropy = 3.83004216 energy(sigma->0) = 3.83403521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9937026E+02 (-0.9904350E+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 = 1147.53683563 -Hartree energ DENC = -2937.43229413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60334201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01568460 eigenvalues EBANDS = -738.98261254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53422644 eV energy without entropy = -95.54991104 energy(sigma->0) = -95.53945464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4724676E+01 (-0.4713544E+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 = 1147.53683563 -Hartree energ DENC = -2937.43229413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60334201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02034711 eigenvalues EBANDS = -743.71195087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25890226 eV energy without entropy = -100.27924937 energy(sigma->0) = -100.26568463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9717531E-01 (-0.9712585E-01) number of electron 49.9999975 magnetization augmentation part 2.6991646 magnetization Broyden mixing: rms(total) = 0.22614E+01 rms(broyden)= 0.22605E+01 rms(prec ) = 0.27629E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -2937.43229413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60334201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01997723 eigenvalues EBANDS = -743.80875630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35607757 eV energy without entropy = -100.37605480 energy(sigma->0) = -100.36273665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) : 0.8590009E+01 (-0.3077264E+01) number of electron 49.9999981 magnetization augmentation part 2.1332868 magnetization Broyden mixing: rms(total) = 0.11772E+01 rms(broyden)= 0.11768E+01 rms(prec ) = 0.13085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1917 1.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3039.82167046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.31615166 PAW double counting = 3149.43033277 -3087.81489295 entropy T*S EENTRO = 0.02546909 eigenvalues EBANDS = -638.07344587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76606895 eV energy without entropy = -91.79153804 energy(sigma->0) = -91.77455864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8319619E+00 (-0.1699210E+00) number of electron 49.9999982 magnetization augmentation part 2.0445861 magnetization Broyden mixing: rms(total) = 0.48013E+00 rms(broyden)= 0.48007E+00 rms(prec ) = 0.58458E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1219 1.4306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3066.92415703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44307851 PAW double counting = 4845.20577473 -4783.71458617 entropy T*S EENTRO = 0.02438498 eigenvalues EBANDS = -612.14058894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93410709 eV energy without entropy = -90.95849206 energy(sigma->0) = -90.94223541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3791716E+00 (-0.5250673E-01) number of electron 49.9999982 magnetization augmentation part 2.0640986 magnetization Broyden mixing: rms(total) = 0.16395E+00 rms(broyden)= 0.16394E+00 rms(prec ) = 0.22521E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.1921 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3082.88446305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.70162277 PAW double counting = 5600.81262497 -5539.32667251 entropy T*S EENTRO = 0.02048947 eigenvalues EBANDS = -597.05052400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55493553 eV energy without entropy = -90.57542500 energy(sigma->0) = -90.56176536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8886153E-01 (-0.1295268E-01) number of electron 49.9999982 magnetization augmentation part 2.0665282 magnetization Broyden mixing: rms(total) = 0.42068E-01 rms(broyden)= 0.42047E-01 rms(prec ) = 0.86888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5544 2.3978 1.0967 1.0967 1.6262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3099.13778473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69774173 PAW double counting = 5903.08491626 -5841.65108583 entropy T*S EENTRO = 0.01763032 eigenvalues EBANDS = -581.64947858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46607401 eV energy without entropy = -90.48370432 energy(sigma->0) = -90.47195078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9531050E-02 (-0.4509063E-02) number of electron 49.9999982 magnetization augmentation part 2.0565713 magnetization Broyden mixing: rms(total) = 0.30661E-01 rms(broyden)= 0.30648E-01 rms(prec ) = 0.55037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6433 2.4739 2.4739 0.9505 1.1591 1.1591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3108.75432652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07271145 PAW double counting = 5916.09174991 -5854.67099121 entropy T*S EENTRO = 0.01599469 eigenvalues EBANDS = -572.38366810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45654296 eV energy without entropy = -90.47253765 energy(sigma->0) = -90.46187452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4379520E-02 (-0.1351110E-02) number of electron 49.9999982 magnetization augmentation part 2.0639002 magnetization Broyden mixing: rms(total) = 0.16691E-01 rms(broyden)= 0.16682E-01 rms(prec ) = 0.31937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 2.6575 2.2073 0.9616 1.3143 1.1620 1.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3110.51763318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99780302 PAW double counting = 5830.39520705 -5768.92766919 entropy T*S EENTRO = 0.01539612 eigenvalues EBANDS = -570.59601313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46092248 eV energy without entropy = -90.47631860 energy(sigma->0) = -90.46605452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1647438E-02 (-0.2317187E-03) number of electron 49.9999982 magnetization augmentation part 2.0631831 magnetization Broyden mixing: rms(total) = 0.11673E-01 rms(broyden)= 0.11672E-01 rms(prec ) = 0.22554E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7057 3.2132 2.6525 1.5837 0.9560 1.2177 1.1584 1.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3112.87903681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08720101 PAW double counting = 5852.01606318 -5790.55069887 entropy T*S EENTRO = 0.01478499 eigenvalues EBANDS = -568.32287024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46256991 eV energy without entropy = -90.47735491 energy(sigma->0) = -90.46749825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) :-0.4703955E-02 (-0.3504069E-03) number of electron 49.9999982 magnetization augmentation part 2.0598589 magnetization Broyden mixing: rms(total) = 0.68059E-02 rms(broyden)= 0.67987E-02 rms(prec ) = 0.11699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 3.7657 2.5627 2.1428 0.9280 1.1166 1.1166 1.0583 1.0583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.10980996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11650805 PAW double counting = 5852.00562967 -5790.53649371 entropy T*S EENTRO = 0.01393519 eigenvalues EBANDS = -566.12902992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46727387 eV energy without entropy = -90.48120906 energy(sigma->0) = -90.47191893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1765756E-02 (-0.6378407E-04) number of electron 49.9999982 magnetization augmentation part 2.0607293 magnetization Broyden mixing: rms(total) = 0.51390E-02 rms(broyden)= 0.51385E-02 rms(prec ) = 0.84915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6915 4.0426 2.4875 2.4875 1.1684 1.1684 1.0469 1.0469 0.8204 0.9551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.58535274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12388011 PAW double counting = 5854.09981678 -5792.62788192 entropy T*S EENTRO = 0.01395461 eigenvalues EBANDS = -565.66544329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46903962 eV energy without entropy = -90.48299423 energy(sigma->0) = -90.47369116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2878386E-02 (-0.8206079E-04) number of electron 49.9999982 magnetization augmentation part 2.0603726 magnetization Broyden mixing: rms(total) = 0.39226E-02 rms(broyden)= 0.39197E-02 rms(prec ) = 0.59021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8499 5.6467 2.6908 2.2839 1.6532 1.0752 1.0752 1.1034 1.1034 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3116.08736909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13705490 PAW double counting = 5859.83123643 -5798.36316900 entropy T*S EENTRO = 0.01412535 eigenvalues EBANDS = -565.17578343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47191801 eV energy without entropy = -90.48604336 energy(sigma->0) = -90.47662646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1295162E-02 (-0.1899000E-04) number of electron 49.9999982 magnetization augmentation part 2.0610194 magnetization Broyden mixing: rms(total) = 0.31862E-02 rms(broyden)= 0.31857E-02 rms(prec ) = 0.44346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8135 5.8605 2.6993 2.5775 1.7000 1.0081 1.0081 1.1031 1.1031 1.0233 1.0233 0.8427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3116.01490480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12209905 PAW double counting = 5853.90045485 -5792.43101230 entropy T*S EENTRO = 0.01409401 eigenvalues EBANDS = -565.23593081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47321317 eV energy without entropy = -90.48730718 energy(sigma->0) = -90.47791118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 703 total energy-change (2. order) :-0.6918870E-03 (-0.1152056E-04) number of electron 49.9999982 magnetization augmentation part 2.0611798 magnetization Broyden mixing: rms(total) = 0.13296E-02 rms(broyden)= 0.13280E-02 rms(prec ) = 0.21341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8898 6.4411 2.6638 2.6638 1.7591 1.7591 1.0989 1.0989 1.1463 1.1463 1.0341 0.9331 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3116.04500713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12174163 PAW double counting = 5855.29606717 -5793.82682464 entropy T*S EENTRO = 0.01398795 eigenvalues EBANDS = -565.20585686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47390506 eV energy without entropy = -90.48789301 energy(sigma->0) = -90.47856771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.6797561E-03 (-0.1376136E-04) number of electron 49.9999982 magnetization augmentation part 2.0608506 magnetization Broyden mixing: rms(total) = 0.15290E-02 rms(broyden)= 0.15281E-02 rms(prec ) = 0.19702E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9214 7.2193 3.5436 2.6312 2.0685 1.0651 1.0651 1.3982 1.1168 1.1168 0.9343 0.8845 0.9674 0.9674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.98885317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11830094 PAW double counting = 5856.00486121 -5794.53629876 entropy T*S EENTRO = 0.01394050 eigenvalues EBANDS = -565.25852236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47458482 eV energy without entropy = -90.48852532 energy(sigma->0) = -90.47923165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.8061775E-04 (-0.1274864E-05) number of electron 49.9999982 magnetization augmentation part 2.0610002 magnetization Broyden mixing: rms(total) = 0.11652E-02 rms(broyden)= 0.11651E-02 rms(prec ) = 0.14709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9074 7.4382 3.7124 2.6206 2.1988 1.0483 1.0483 1.4772 1.0860 1.0860 1.1154 1.1154 0.9211 0.9177 0.9177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.96749007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11613042 PAW double counting = 5855.29781883 -5793.82879033 entropy T*S EENTRO = 0.01395527 eigenvalues EBANDS = -565.27827640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47466543 eV energy without entropy = -90.48862071 energy(sigma->0) = -90.47931719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.8711589E-04 (-0.2888443E-05) number of electron 49.9999982 magnetization augmentation part 2.0612334 magnetization Broyden mixing: rms(total) = 0.80295E-03 rms(broyden)= 0.80225E-03 rms(prec ) = 0.10149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8950 7.5094 4.0008 2.4865 2.4865 1.7041 1.1454 1.1454 1.0760 1.0760 1.0429 1.0429 0.8918 0.8918 0.9625 0.9625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.93359472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11440596 PAW double counting = 5854.67312621 -5793.20373628 entropy T*S EENTRO = 0.01398424 eigenvalues EBANDS = -565.31092480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47475255 eV energy without entropy = -90.48873679 energy(sigma->0) = -90.47941396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.5425791E-04 (-0.7325147E-06) number of electron 49.9999982 magnetization augmentation part 2.0611511 magnetization Broyden mixing: rms(total) = 0.61143E-03 rms(broyden)= 0.61135E-03 rms(prec ) = 0.77822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 7.7178 4.2259 2.6344 2.6344 1.7495 1.7495 1.1002 1.1002 1.1385 1.1385 0.9585 0.9585 0.9514 0.8914 0.9243 0.9243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.93450145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11476011 PAW double counting = 5854.92496009 -5793.45579267 entropy T*S EENTRO = 0.01399211 eigenvalues EBANDS = -565.31021182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47480681 eV energy without entropy = -90.48879892 energy(sigma->0) = -90.47947085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.2639866E-04 (-0.7401599E-06) number of electron 49.9999982 magnetization augmentation part 2.0611083 magnetization Broyden mixing: rms(total) = 0.48668E-03 rms(broyden)= 0.48646E-03 rms(prec ) = 0.61001E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9668 7.9053 4.7708 2.8635 2.5440 2.2039 1.8226 1.0925 1.0925 1.0593 1.0593 1.1307 1.1307 1.0408 1.0408 0.9202 0.8794 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.93567693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11500339 PAW double counting = 5855.03465912 -5793.56546738 entropy T*S EENTRO = 0.01400783 eigenvalues EBANDS = -565.30934606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47483321 eV energy without entropy = -90.48884104 energy(sigma->0) = -90.47950248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.8788781E-05 (-0.4353441E-06) number of electron 49.9999982 magnetization augmentation part 2.0611083 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.53683563 -Hartree energ DENC = -3115.94314878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11556293 PAW double counting = 5855.23766516 -5793.76852639 entropy T*S EENTRO = 0.01399313 eigenvalues EBANDS = -565.30237488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47484199 eV energy without entropy = -90.48883513 energy(sigma->0) = -90.47950637 -------------------------------------------------------------------------------------------------------- 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 -79.6254 2 -79.5121 3 -79.7131 4 -79.6638 5 -93.1051 6 -92.9502 7 -93.1936 8 -93.3320 9 -39.7140 10 -39.6457 11 -39.4835 12 -39.5315 13 -39.7311 14 -39.7284 15 -40.5519 16 -39.7607 17 -39.7203 18 -41.0395 E-fermi : -5.6402 XC(G=0): -2.5621 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2940 2.00000 2 -23.7835 2.00000 3 -23.6906 2.00000 4 -23.1490 2.00000 5 -14.3138 2.00000 6 -13.1161 2.00000 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-.425E+01 0.165E+02 0.131E+02 -.544E-03 0.154E-02 0.413E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70385 2.25372 4.91589 -0.086811 0.010748 0.005008 5.53914 4.72534 4.10695 0.315879 -0.148847 -0.030083 3.23902 3.52758 6.77776 -0.051985 0.015850 0.138621 3.57464 5.81381 5.35018 0.224638 -0.457958 -0.051629 3.30250 2.22635 5.77232 0.072710 -0.002316 -0.066577 5.97177 3.20656 4.48218 0.234760 -0.251146 -0.078457 2.94537 5.14437 6.72393 0.133018 0.088523 -0.226156 4.95405 6.21094 4.45452 0.002929 -0.592020 0.303706 3.27467 0.98583 6.58381 0.019599 -0.004736 0.068839 2.14772 2.28595 4.83997 -0.039998 -0.023043 -0.094516 6.52887 2.65764 3.22740 0.124665 -0.214318 -0.007179 6.95605 3.23647 5.60581 -0.020854 -0.036120 -0.033646 1.47690 5.39544 6.68636 0.055853 -0.016055 0.010688 3.59500 5.75361 7.91703 -0.029055 -0.020592 -0.009145 3.71738 8.01432 4.52283 -0.594831 0.314805 0.304292 4.96946 6.79223 3.07071 -0.627438 0.108621 0.352931 5.91153 6.97500 5.30592 -0.155475 0.003062 0.070469 3.29294 7.52003 4.96702 0.422396 1.225541 -0.657167 ----------------------------------------------------------------------------------- total drift: -0.009556 -0.002355 -0.007166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4748419950 eV energy without entropy= -90.4888351287 energy(sigma->0) = -90.47950637 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.235 2.992 0.005 4.232 3 1.238 2.970 0.005 4.213 4 1.237 2.966 0.005 4.207 5 0.673 0.960 0.306 1.940 6 0.672 0.965 0.317 1.955 7 0.672 0.952 0.302 1.926 8 0.669 0.928 0.294 1.890 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.150 0.001 0.000 0.150 17 0.152 0.001 0.000 0.152 18 0.146 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.71 1.24 26.11 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 161.347 User time (sec): 160.515 System time (sec): 0.832 Elapsed time (sec): 161.865 Maximum memory used (kb): 896152. Average memory used (kb): N/A Minor page faults: 141844 Major page faults: 0 Voluntary context switches: 4750