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 2024.09.29 21:32:11 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 0.469 0.238 0.474- 5 1.64 6 1.65 2 0.548 0.476 0.373- 6 1.65 8 1.65 3 0.333 0.378 0.660- 7 1.64 5 1.65 4 0.283 0.638 0.607- 18 0.97 7 1.64 5 0.330 0.246 0.561- 10 1.49 9 1.50 1 1.64 3 1.65 6 0.598 0.331 0.432- 11 1.50 12 1.50 2 1.65 1 1.65 7 0.271 0.518 0.719- 13 1.48 14 1.50 4 1.64 3 1.64 8 0.528 0.640 0.379- 16 1.47 17 1.47 15 1.52 2 1.65 9 0.321 0.122 0.645- 5 1.50 10 0.214 0.255 0.467- 5 1.49 11 0.671 0.249 0.330- 6 1.50 12 0.687 0.345 0.553- 6 1.50 13 0.125 0.497 0.737- 7 1.48 14 0.342 0.541 0.849- 7 1.50 15 0.387 0.690 0.354- 8 1.52 16 0.606 0.702 0.270- 8 1.47 17 0.565 0.685 0.514- 8 1.47 18 0.335 0.721 0.607- 4 0.97 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) 0.468947640 0.238450110 0.474375390 0.547937230 0.476257820 0.373034220 0.332754650 0.377649040 0.660438110 0.282677240 0.638443560 0.607460920 0.329611260 0.245836520 0.561386570 0.598356410 0.331065460 0.431687600 0.270524180 0.518234910 0.718541690 0.528122560 0.639934270 0.378577030 0.320822440 0.122301250 0.645133510 0.214048640 0.254573580 0.466950900 0.671023890 0.249273470 0.329585430 0.686537900 0.345235420 0.552676500 0.124805670 0.496599680 0.736526340 0.341976270 0.540530340 0.848922730 0.386930430 0.689962750 0.354402660 0.605749170 0.702067630 0.270415890 0.564679620 0.685448280 0.513628730 0.334580960 0.720653870 0.607313770 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) 0.46894764 0.23845011 0.47437539 0.54793723 0.47625782 0.37303422 0.33275465 0.37764904 0.66043811 0.28267724 0.63844356 0.60746092 0.32961126 0.24583652 0.56138657 0.59835641 0.33106546 0.43168760 0.27052418 0.51823491 0.71854169 0.52812256 0.63993427 0.37857703 0.32082244 0.12230125 0.64513351 0.21404864 0.25457358 0.46695090 0.67102389 0.24927347 0.32958543 0.68653790 0.34523542 0.55267650 0.12480567 0.49659968 0.73652634 0.34197627 0.54053034 0.84892273 0.38693043 0.68996275 0.35440266 0.60574917 0.70206763 0.27041589 0.56467962 0.68544828 0.51362873 0.33458096 0.72065387 0.60731377 position of ions in cartesian coordinates (Angst): 4.68947640 2.38450110 4.74375390 5.47937230 4.76257820 3.73034220 3.32754650 3.77649040 6.60438110 2.82677240 6.38443560 6.07460920 3.29611260 2.45836520 5.61386570 5.98356410 3.31065460 4.31687600 2.70524180 5.18234910 7.18541690 5.28122560 6.39934270 3.78577030 3.20822440 1.22301250 6.45133510 2.14048640 2.54573580 4.66950900 6.71023890 2.49273470 3.29585430 6.86537900 3.45235420 5.52676500 1.24805670 4.96599680 7.36526340 3.41976270 5.40530340 8.48922730 3.86930430 6.89962750 3.54402660 6.05749170 7.02067630 2.70415890 5.64679620 6.85448280 5.13628730 3.34580960 7.20653870 6.07313770 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1337 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3668594E+03 (-0.1429004E+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 = 895.15452607 -Hartree energ DENC = -2690.68248433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82937494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00206118 eigenvalues EBANDS = -270.16473714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.85943634 eV energy without entropy = 366.86149752 energy(sigma->0) = 366.86012340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626902E+03 (-0.3482473E+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 = 895.15452607 -Hartree energ DENC = -2690.68248433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82937494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00361401 eigenvalues EBANDS = -632.86058224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.16926643 eV energy without entropy = 4.16565242 energy(sigma->0) = 4.16806176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9962661E+02 (-0.9928240E+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 = 895.15452607 -Hartree energ DENC = -2690.68248433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82937494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02243443 eigenvalues EBANDS = -732.50601454 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.45734545 eV energy without entropy = -95.47977988 energy(sigma->0) = -95.46482360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4558259E+01 (-0.4547717E+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 = 895.15452607 -Hartree energ DENC = -2690.68248433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82937494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03454667 eigenvalues EBANDS = -737.07638532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.01560399 eV energy without entropy = -100.05015066 energy(sigma->0) = -100.02711954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8838424E-01 (-0.8833785E-01) number of electron 50.0000010 magnetization augmentation part 2.6803346 magnetization Broyden mixing: rms(total) = 0.22156E+01 rms(broyden)= 0.22146E+01 rms(prec ) = 0.27274E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2690.68248433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82937494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03398316 eigenvalues EBANDS = -737.16420605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10398823 eV energy without entropy = -100.13797139 energy(sigma->0) = -100.11531595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8617988E+01 (-0.3085081E+01) number of electron 50.0000006 magnetization augmentation part 2.1191822 magnetization Broyden mixing: rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01 rms(prec ) = 0.12976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 1.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2793.45207097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56169403 PAW double counting = 3093.88933533 -3032.30812050 entropy T*S EENTRO = 0.02060087 eigenvalues EBANDS = -630.98711620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.48600019 eV energy without entropy = -91.50660106 energy(sigma->0) = -91.49286715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8146940E+00 (-0.1825491E+00) number of electron 50.0000007 magnetization augmentation part 2.0302402 magnetization Broyden mixing: rms(total) = 0.48159E+00 rms(broyden)= 0.48153E+00 rms(prec ) = 0.58968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2547 1.1457 1.3638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2819.33348735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62431484 PAW double counting = 4700.89452800 -4639.43448363 entropy T*S EENTRO = 0.02120761 eigenvalues EBANDS = -606.23306296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67130623 eV energy without entropy = -90.69251384 energy(sigma->0) = -90.67837544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3852447E+00 (-0.5634657E-01) number of electron 50.0000007 magnetization augmentation part 2.0533823 magnetization Broyden mixing: rms(total) = 0.16998E+00 rms(broyden)= 0.16996E+00 rms(prec ) = 0.23261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.1976 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2834.12824245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84204305 PAW double counting = 5389.54829568 -5328.09016113 entropy T*S EENTRO = 0.02066812 eigenvalues EBANDS = -592.26834209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28606155 eV energy without entropy = -90.30672967 energy(sigma->0) = -90.29295093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9069216E-01 (-0.1439998E-01) number of electron 50.0000007 magnetization augmentation part 2.0566860 magnetization Broyden mixing: rms(total) = 0.44050E-01 rms(broyden)= 0.44026E-01 rms(prec ) = 0.87821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 2.3427 1.1080 1.1080 1.3758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2850.43222501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88557784 PAW double counting = 5692.91085500 -5631.51074375 entropy T*S EENTRO = 0.02065594 eigenvalues EBANDS = -576.85916668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19536939 eV energy without entropy = -90.21602533 energy(sigma->0) = -90.20225471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6999900E-02 (-0.4065346E-02) number of electron 50.0000007 magnetization augmentation part 2.0466925 magnetization Broyden mixing: rms(total) = 0.30743E-01 rms(broyden)= 0.30731E-01 rms(prec ) = 0.54931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 2.2561 2.2561 0.9053 1.1093 1.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2858.80372884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23476805 PAW double counting = 5725.35608792 -5663.96977514 entropy T*S EENTRO = 0.02099904 eigenvalues EBANDS = -568.81639779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18836949 eV energy without entropy = -90.20936854 energy(sigma->0) = -90.19536918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3603292E-02 (-0.6439063E-03) number of electron 50.0000007 magnetization augmentation part 2.0479653 magnetization Broyden mixing: rms(total) = 0.15609E-01 rms(broyden)= 0.15608E-01 rms(prec ) = 0.34590E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 2.6337 2.0393 1.0567 1.0567 1.1884 1.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2860.56690355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22250628 PAW double counting = 5679.75286995 -5618.33718101 entropy T*S EENTRO = 0.02098916 eigenvalues EBANDS = -567.07393088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19197279 eV energy without entropy = -90.21296194 energy(sigma->0) = -90.19896917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3167353E-02 (-0.5920810E-03) number of electron 50.0000007 magnetization augmentation part 2.0518536 magnetization Broyden mixing: rms(total) = 0.11713E-01 rms(broyden)= 0.11703E-01 rms(prec ) = 0.22979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 2.6868 2.5572 0.9486 1.1275 1.1275 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2862.87869157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28379116 PAW double counting = 5673.84574772 -5612.41667221 entropy T*S EENTRO = 0.02086794 eigenvalues EBANDS = -564.83986045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19514014 eV energy without entropy = -90.21600808 energy(sigma->0) = -90.20209612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2960785E-02 (-0.8947419E-04) number of electron 50.0000007 magnetization augmentation part 2.0516816 magnetization Broyden mixing: rms(total) = 0.74934E-02 rms(broyden)= 0.74929E-02 rms(prec ) = 0.14985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6881 3.6080 2.3979 2.1536 0.9422 1.0859 1.0859 1.1155 1.1155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2863.87556525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27323797 PAW double counting = 5655.37446164 -5593.94048466 entropy T*S EENTRO = 0.02096300 eigenvalues EBANDS = -563.84039088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19810092 eV energy without entropy = -90.21906393 energy(sigma->0) = -90.20508859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3278711E-02 (-0.1819099E-03) number of electron 50.0000007 magnetization augmentation part 2.0497524 magnetization Broyden mixing: rms(total) = 0.59233E-02 rms(broyden)= 0.59189E-02 rms(prec ) = 0.95598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7301 4.4025 2.5916 2.2978 1.1423 1.1423 1.0270 0.9044 1.0314 1.0314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.46965598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31293860 PAW double counting = 5668.28725772 -5606.85465236 entropy T*S EENTRO = 0.02099433 eigenvalues EBANDS = -562.28793920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20137964 eV energy without entropy = -90.22237396 energy(sigma->0) = -90.20837775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.2286499E-02 (-0.5540238E-04) number of electron 50.0000007 magnetization augmentation part 2.0496335 magnetization Broyden mixing: rms(total) = 0.30545E-02 rms(broyden)= 0.30524E-02 rms(prec ) = 0.51196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7419 5.0998 2.6831 2.2509 1.0561 1.0561 1.3300 1.0905 1.0905 0.9190 0.8425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.75340129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31166653 PAW double counting = 5667.37251186 -5605.94049074 entropy T*S EENTRO = 0.02089700 eigenvalues EBANDS = -562.00452675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20366614 eV energy without entropy = -90.22456313 energy(sigma->0) = -90.21063180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1122192E-02 (-0.2947043E-04) number of electron 50.0000007 magnetization augmentation part 2.0504816 magnetization Broyden mixing: rms(total) = 0.29870E-02 rms(broyden)= 0.29854E-02 rms(prec ) = 0.43741E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8485 5.9919 3.0075 2.4716 1.8343 1.1036 1.1036 0.9147 1.0098 1.0098 0.9436 0.9436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.77200145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30465452 PAW double counting = 5664.85920286 -5603.42491595 entropy T*S EENTRO = 0.02088152 eigenvalues EBANDS = -561.98228708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20478833 eV energy without entropy = -90.22566985 energy(sigma->0) = -90.21174883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.9890288E-03 (-0.1264988E-04) number of electron 50.0000007 magnetization augmentation part 2.0508954 magnetization Broyden mixing: rms(total) = 0.24001E-02 rms(broyden)= 0.23998E-02 rms(prec ) = 0.31942E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8213 6.3694 3.0044 2.4024 2.0471 0.9775 0.9775 1.0880 1.0880 1.0451 1.0451 0.9753 0.8357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.83933077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30249041 PAW double counting = 5665.74733369 -5604.31230652 entropy T*S EENTRO = 0.02088197 eigenvalues EBANDS = -561.91452339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20577736 eV energy without entropy = -90.22665932 energy(sigma->0) = -90.21273801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2283778E-03 (-0.9172552E-05) number of electron 50.0000007 magnetization augmentation part 2.0504382 magnetization Broyden mixing: rms(total) = 0.75702E-03 rms(broyden)= 0.75455E-03 rms(prec ) = 0.11938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9259 6.9389 3.6274 2.5636 2.3807 1.5162 0.9880 0.9880 1.0724 1.0724 1.0537 1.0537 0.8909 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.85627570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30322844 PAW double counting = 5666.90282787 -5605.46833603 entropy T*S EENTRO = 0.02089592 eigenvalues EBANDS = -561.89802349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20600573 eV energy without entropy = -90.22690166 energy(sigma->0) = -90.21297104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.2460989E-03 (-0.3464369E-05) number of electron 50.0000007 magnetization augmentation part 2.0503738 magnetization Broyden mixing: rms(total) = 0.80691E-03 rms(broyden)= 0.80666E-03 rms(prec ) = 0.10019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9175 7.2652 3.9810 2.6751 2.2893 1.8143 0.9673 0.9673 1.0676 1.0676 1.0293 1.0293 0.9432 0.8741 0.8741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.83661274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30230098 PAW double counting = 5667.80011121 -5606.36550328 entropy T*S EENTRO = 0.02088529 eigenvalues EBANDS = -561.91711056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20625183 eV energy without entropy = -90.22713713 energy(sigma->0) = -90.21321360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4125043E-04 (-0.5115515E-06) number of electron 50.0000007 magnetization augmentation part 2.0502375 magnetization Broyden mixing: rms(total) = 0.80616E-03 rms(broyden)= 0.80611E-03 rms(prec ) = 0.10028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9382 7.5820 4.1349 2.7618 2.2560 1.7969 1.0117 1.0117 1.3525 1.1106 1.1106 1.1316 1.1316 0.9147 0.9147 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.86094195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30400414 PAW double counting = 5668.22581993 -5606.79179512 entropy T*S EENTRO = 0.02088623 eigenvalues EBANDS = -561.89394357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20629308 eV energy without entropy = -90.22717932 energy(sigma->0) = -90.21325516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.4387306E-04 (-0.5952852E-06) number of electron 50.0000007 magnetization augmentation part 2.0501961 magnetization Broyden mixing: rms(total) = 0.49933E-03 rms(broyden)= 0.49924E-03 rms(prec ) = 0.63898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9218 7.6902 4.5135 2.7592 2.4271 2.0146 1.6739 0.9952 0.9952 1.0644 1.0644 1.0714 1.0714 0.9376 0.9376 0.7668 0.7668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.84970972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30350443 PAW double counting = 5667.32816081 -5605.89432218 entropy T*S EENTRO = 0.02088644 eigenvalues EBANDS = -561.90453400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20633696 eV energy without entropy = -90.22722339 energy(sigma->0) = -90.21329910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1119835E-04 (-0.5014721E-06) number of electron 50.0000007 magnetization augmentation part 2.0503127 magnetization Broyden mixing: rms(total) = 0.22530E-03 rms(broyden)= 0.22499E-03 rms(prec ) = 0.28635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 7.7643 4.6685 2.6890 2.6890 1.9626 1.9626 0.9924 0.9924 1.0532 1.0532 1.0061 1.0061 0.9336 0.9336 0.8337 0.8597 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.83595454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30274408 PAW double counting = 5666.85692942 -5605.42291748 entropy T*S EENTRO = 0.02088316 eigenvalues EBANDS = -561.91771006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20634815 eV energy without entropy = -90.22723131 energy(sigma->0) = -90.21330921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.4730608E-05 (-0.1221182E-06) number of electron 50.0000007 magnetization augmentation part 2.0503127 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.15452607 -Hartree energ DENC = -2865.83268854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30255625 PAW double counting = 5666.65621881 -5605.22219030 entropy T*S EENTRO = 0.02088050 eigenvalues EBANDS = -561.92080687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20635288 eV energy without entropy = -90.22723338 energy(sigma->0) = -90.21331305 -------------------------------------------------------------------------------------------------------- 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 -79.5832 2 -79.7569 3 -79.5942 4 -79.7320 5 -93.1289 6 -93.1234 7 -93.0059 8 -92.7740 9 -39.6836 10 -39.6375 11 -39.5373 12 -39.4986 13 -39.4287 14 -39.5986 15 -39.4689 16 -39.7794 17 -39.9054 18 -44.0755 E-fermi : -5.7116 XC(G=0): -2.6500 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1854 2.00000 2 -23.9903 2.00000 3 -23.6339 2.00000 4 -23.2705 2.00000 5 -14.0809 2.00000 6 -13.5416 2.00000 7 -12.7300 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0.932E+01 0.282E+02 0.293E+02 -.104E-02 0.171E-04 -.769E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68948 2.38450 4.74375 -0.160014 0.055009 0.046609 5.47937 4.76258 3.73034 0.045970 -0.196329 -0.049097 3.32755 3.77649 6.60438 0.090835 -0.258599 -0.233246 2.82677 6.38444 6.07461 0.025294 0.304775 -0.081835 3.29611 2.45837 5.61387 0.028514 0.201085 0.107403 5.98356 3.31065 4.31688 0.099065 -0.275033 0.155829 2.70524 5.18235 7.18542 -0.101518 -0.232243 0.224411 5.28123 6.39934 3.78577 -0.709745 -0.031244 -0.189602 3.20822 1.22301 6.45134 0.030032 0.102511 -0.052514 2.14049 2.54574 4.66951 0.054539 0.008921 0.061832 6.71024 2.49273 3.29585 -0.123077 0.331654 -0.069962 6.86538 3.45235 5.52676 -0.156782 0.244100 -0.173898 1.24806 4.96600 7.36526 -0.057982 0.045703 0.089277 3.41976 5.40530 8.48923 -0.080297 0.213239 -0.267749 3.86930 6.89963 3.54403 0.278752 -0.454941 0.036795 6.05749 7.02068 2.70416 0.458597 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2.963 0.009 4.209 5 0.670 0.949 0.302 1.921 6 0.667 0.946 0.301 1.914 7 0.670 0.956 0.306 1.932 8 0.686 0.981 0.206 1.872 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.151 13 0.153 0.001 0.000 0.154 14 0.150 0.001 0.000 0.151 15 0.148 0.001 0.000 0.149 16 0.153 0.001 0.000 0.154 17 0.154 0.001 0.000 0.154 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.14 15.73 1.14 26.01 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.762 User time (sec): 157.862 System time (sec): 0.900 Elapsed time (sec): 158.842 Maximum memory used (kb): 890860. Average memory used (kb): N/A Minor page faults: 170018 Major page faults: 0 Voluntary context switches: 2501