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 01:47:49 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 0.467 0.236 0.491- 5 1.64 6 1.65 2 0.520 0.488 0.404- 6 1.64 8 1.65 3 0.320 0.356 0.681- 7 1.63 5 1.65 4 0.341 0.603 0.578- 18 0.96 7 1.65 5 0.328 0.228 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.584 0.341 0.442- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.279 0.513 0.701- 14 1.49 13 1.49 3 1.63 4 1.65 8 0.532 0.653 0.401- 16 1.48 17 1.48 15 1.50 2 1.65 9 0.331 0.102 0.655- 5 1.48 10 0.211 0.232 0.486- 5 1.49 11 0.644 0.282 0.319- 6 1.48 12 0.685 0.353 0.551- 6 1.49 13 0.131 0.531 0.694- 7 1.49 14 0.342 0.559 0.827- 7 1.49 15 0.407 0.736 0.396- 8 1.50 16 0.594 0.683 0.270- 8 1.48 17 0.609 0.702 0.517- 8 1.48 18 0.289 0.676 0.543- 4 0.96 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) 0.466757510 0.235888680 0.490540440 0.520482740 0.487887290 0.404225540 0.319550440 0.355568100 0.681134830 0.340723570 0.602682870 0.577519870 0.327851430 0.228177690 0.576882700 0.584030610 0.340944570 0.441507320 0.278534700 0.512583590 0.700574530 0.531663390 0.652694010 0.400717490 0.330536180 0.102066790 0.655196080 0.210545220 0.231647170 0.485639330 0.644006450 0.282344230 0.318996110 0.684702170 0.352852230 0.551322510 0.130607930 0.530881860 0.694380530 0.341672180 0.559279600 0.826668430 0.406675270 0.735501680 0.395702680 0.593969780 0.683169310 0.269871090 0.608502860 0.702179450 0.517434050 0.289273660 0.676168820 0.542744450 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) 0.46675751 0.23588868 0.49054044 0.52048274 0.48788729 0.40422554 0.31955044 0.35556810 0.68113483 0.34072357 0.60268287 0.57751987 0.32785143 0.22817769 0.57688270 0.58403061 0.34094457 0.44150732 0.27853470 0.51258359 0.70057453 0.53166339 0.65269401 0.40071749 0.33053618 0.10206679 0.65519608 0.21054522 0.23164717 0.48563933 0.64400645 0.28234423 0.31899611 0.68470217 0.35285223 0.55132251 0.13060793 0.53088186 0.69438053 0.34167218 0.55927960 0.82666843 0.40667527 0.73550168 0.39570268 0.59396978 0.68316931 0.26987109 0.60850286 0.70217945 0.51743405 0.28927366 0.67616882 0.54274445 position of ions in cartesian coordinates (Angst): 4.66757510 2.35888680 4.90540440 5.20482740 4.87887290 4.04225540 3.19550440 3.55568100 6.81134830 3.40723570 6.02682870 5.77519870 3.27851430 2.28177690 5.76882700 5.84030610 3.40944570 4.41507320 2.78534700 5.12583590 7.00574530 5.31663390 6.52694010 4.00717490 3.30536180 1.02066790 6.55196080 2.10545220 2.31647170 4.85639330 6.44006450 2.82344230 3.18996110 6.84702170 3.52852230 5.51322510 1.30607930 5.30881860 6.94380530 3.41672180 5.59279600 8.26668430 4.06675270 7.35501680 3.95702680 5.93969780 6.83169310 2.69871090 6.08502860 7.02179450 5.17434050 2.89273660 6.76168820 5.42744450 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1342 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 : 632 total energy-change (2. order) : 0.3705961E+03 (-0.1431789E+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 = 1042.82765575 -Hartree energ DENC = -2835.04422655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22612490 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00106287 eigenvalues EBANDS = -270.13938148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.59605348 eV energy without entropy = 370.59499060 energy(sigma->0) = 370.59569919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3665806E+03 (-0.3546911E+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 = 1042.82765575 -Hartree energ DENC = -2835.04422655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22612490 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00265878 eigenvalues EBANDS = -636.72160972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.01542115 eV energy without entropy = 4.01276237 energy(sigma->0) = 4.01453489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9955226E+02 (-0.9923890E+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 = 1042.82765575 -Hartree energ DENC = -2835.04422655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22612490 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02714590 eigenvalues EBANDS = -736.29835309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53683510 eV energy without entropy = -95.56398100 energy(sigma->0) = -95.54588374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4365870E+01 (-0.4355121E+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 = 1042.82765575 -Hartree energ DENC = -2835.04422655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22612490 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03998147 eigenvalues EBANDS = -740.67705912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90270556 eV energy without entropy = -99.94268704 energy(sigma->0) = -99.91603272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8398143E-01 (-0.8394224E-01) number of electron 50.0000026 magnetization augmentation part 2.6712861 magnetization Broyden mixing: rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+01 rms(prec ) = 0.27323E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -2835.04422655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22612490 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03937066 eigenvalues EBANDS = -740.76042974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98668699 eV energy without entropy = -100.02605765 energy(sigma->0) = -99.99981054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8550772E+01 (-0.3004930E+01) number of electron 50.0000023 magnetization augmentation part 2.1176567 magnetization Broyden mixing: rms(total) = 0.11639E+01 rms(broyden)= 0.11636E+01 rms(prec ) = 0.13005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1815 1.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -2937.64824714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88528851 PAW double counting = 3107.22681909 -3045.63520806 entropy T*S EENTRO = 0.02589847 eigenvalues EBANDS = -634.75327247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43591466 eV energy without entropy = -91.46181314 energy(sigma->0) = -91.44454749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8593636E+00 (-0.1769041E+00) number of electron 50.0000022 magnetization augmentation part 2.0299146 magnetization Broyden mixing: rms(total) = 0.47982E+00 rms(broyden)= 0.47976E+00 rms(prec ) = 0.58870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2723 1.1290 1.4156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -2964.93535523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.01343991 PAW double counting = 4742.73465005 -4681.26978880 entropy T*S EENTRO = 0.02606621 eigenvalues EBANDS = -608.60837011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57655103 eV energy without entropy = -90.60261724 energy(sigma->0) = -90.58523977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3980701E+00 (-0.5585627E-01) number of electron 50.0000022 magnetization augmentation part 2.0511416 magnetization Broyden mixing: rms(total) = 0.16471E+00 rms(broyden)= 0.16470E+00 rms(prec ) = 0.22970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 2.1810 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -2980.75674275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.27010701 PAW double counting = 5465.21133130 -5403.75483506 entropy T*S EENTRO = 0.02581537 eigenvalues EBANDS = -593.63696371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17848089 eV energy without entropy = -90.20429627 energy(sigma->0) = -90.18708602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9420458E-01 (-0.1320201E-01) number of electron 50.0000022 magnetization augmentation part 2.0548451 magnetization Broyden mixing: rms(total) = 0.44268E-01 rms(broyden)= 0.44245E-01 rms(prec ) = 0.91893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 2.3969 1.1112 1.1112 1.4832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -2996.96274101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26980924 PAW double counting = 5750.20211776 -5688.79747480 entropy T*S EENTRO = 0.02105615 eigenvalues EBANDS = -578.27985059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08427631 eV energy without entropy = -90.10533246 energy(sigma->0) = -90.09129503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.9538368E-02 (-0.5624971E-02) number of electron 50.0000022 magnetization augmentation part 2.0436635 magnetization Broyden mixing: rms(total) = 0.35020E-01 rms(broyden)= 0.35002E-01 rms(prec ) = 0.61223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5783 2.3028 2.3028 0.9514 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3006.28331160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65201558 PAW double counting = 5786.31881645 -5724.92845118 entropy T*S EENTRO = 0.01600369 eigenvalues EBANDS = -569.31261783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07473795 eV energy without entropy = -90.09074163 energy(sigma->0) = -90.08007251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4336926E-02 (-0.1673949E-02) number of electron 50.0000022 magnetization augmentation part 2.0512825 magnetization Broyden mixing: rms(total) = 0.16528E-01 rms(broyden)= 0.16519E-01 rms(prec ) = 0.36285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 2.5666 2.3027 0.9578 1.1536 1.1549 1.1549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3007.20617616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55110655 PAW double counting = 5709.02859383 -5647.58884132 entropy T*S EENTRO = 0.01493886 eigenvalues EBANDS = -568.34150357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07907487 eV energy without entropy = -90.09401373 energy(sigma->0) = -90.08405449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.6844383E-03 (-0.4451375E-03) number of electron 50.0000021 magnetization augmentation part 2.0507576 magnetization Broyden mixing: rms(total) = 0.14025E-01 rms(broyden)= 0.14022E-01 rms(prec ) = 0.26023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5946 2.8403 2.6432 0.9354 1.2216 1.2216 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3010.30950300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66605353 PAW double counting = 5725.46007250 -5664.01995974 entropy T*S EENTRO = 0.01395328 eigenvalues EBANDS = -565.35318283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07975931 eV energy without entropy = -90.09371259 energy(sigma->0) = -90.08441041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.4112159E-02 (-0.6062541E-03) number of electron 50.0000021 magnetization augmentation part 2.0467251 magnetization Broyden mixing: rms(total) = 0.10144E-01 rms(broyden)= 0.10137E-01 rms(prec ) = 0.16809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6990 3.6271 2.4032 2.4032 1.1375 1.1375 0.9485 0.9676 0.9676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3012.25179756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69700692 PAW double counting = 5724.22350951 -5662.78217716 entropy T*S EENTRO = 0.01304759 eigenvalues EBANDS = -563.44626771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08387147 eV energy without entropy = -90.09691906 energy(sigma->0) = -90.08822066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2892432E-02 (-0.1450785E-03) number of electron 50.0000021 magnetization augmentation part 2.0467779 magnetization Broyden mixing: rms(total) = 0.75658E-02 rms(broyden)= 0.75643E-02 rms(prec ) = 0.11217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6955 4.3366 2.4450 2.4450 1.1667 1.1667 1.0166 0.8929 0.8950 0.8950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.20828064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71959014 PAW double counting = 5730.83773908 -5669.39333735 entropy T*S EENTRO = 0.01294432 eigenvalues EBANDS = -562.51822640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08676390 eV energy without entropy = -90.09970822 energy(sigma->0) = -90.09107867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2068021E-02 (-0.6564090E-04) number of electron 50.0000021 magnetization augmentation part 2.0474828 magnetization Broyden mixing: rms(total) = 0.30330E-02 rms(broyden)= 0.30306E-02 rms(prec ) = 0.56242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7740 5.1542 2.7411 2.2149 0.9183 1.1627 1.1627 1.1771 1.1771 1.0160 1.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.41814964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71467020 PAW double counting = 5725.12472580 -5663.68033278 entropy T*S EENTRO = 0.01297785 eigenvalues EBANDS = -562.30553029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08883192 eV energy without entropy = -90.10180977 energy(sigma->0) = -90.09315787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1827265E-02 (-0.3550474E-04) number of electron 50.0000021 magnetization augmentation part 2.0485044 magnetization Broyden mixing: rms(total) = 0.27907E-02 rms(broyden)= 0.27887E-02 rms(prec ) = 0.43140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 6.2442 3.0435 2.4594 1.9706 0.9903 0.9903 1.1600 1.1600 1.0992 0.9330 0.9330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.30433222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69795127 PAW double counting = 5721.85712874 -5660.41034291 entropy T*S EENTRO = 0.01302770 eigenvalues EBANDS = -562.40689870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09065919 eV energy without entropy = -90.10368688 energy(sigma->0) = -90.09500175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.1174338E-02 (-0.1079387E-04) number of electron 50.0000021 magnetization augmentation part 2.0484434 magnetization Broyden mixing: rms(total) = 0.23424E-02 rms(broyden)= 0.23423E-02 rms(prec ) = 0.30929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9163 6.5301 3.1085 2.3940 2.3940 1.0307 1.0307 1.1324 1.1324 1.1506 1.1506 0.9211 1.0209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.40865806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69948733 PAW double counting = 5723.47897854 -5662.03348543 entropy T*S EENTRO = 0.01302433 eigenvalues EBANDS = -562.30398718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09183352 eV energy without entropy = -90.10485786 energy(sigma->0) = -90.09617497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4631109E-03 (-0.1191365E-04) number of electron 50.0000021 magnetization augmentation part 2.0480230 magnetization Broyden mixing: rms(total) = 0.65576E-03 rms(broyden)= 0.65367E-03 rms(prec ) = 0.98614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9100 6.8530 3.5364 2.5275 2.3005 1.4392 1.0217 1.0217 1.1138 1.1138 0.9466 0.9466 1.0044 1.0044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.39767821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69827301 PAW double counting = 5724.83342590 -5663.38830096 entropy T*S EENTRO = 0.01298659 eigenvalues EBANDS = -562.31380991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09229664 eV energy without entropy = -90.10528323 energy(sigma->0) = -90.09662550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1144575E-03 (-0.1244120E-05) number of electron 50.0000021 magnetization augmentation part 2.0479657 magnetization Broyden mixing: rms(total) = 0.71313E-03 rms(broyden)= 0.71294E-03 rms(prec ) = 0.93864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9880 7.5834 3.8963 2.6679 2.2778 1.7671 1.0545 1.0545 1.1656 1.1656 1.1075 1.1075 1.1330 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.40456110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69867919 PAW double counting = 5725.55619618 -5664.11122203 entropy T*S EENTRO = 0.01298669 eigenvalues EBANDS = -562.30729696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09241109 eV energy without entropy = -90.10539778 energy(sigma->0) = -90.09673999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.9051821E-04 (-0.1241072E-05) number of electron 50.0000021 magnetization augmentation part 2.0478707 magnetization Broyden mixing: rms(total) = 0.68632E-03 rms(broyden)= 0.68620E-03 rms(prec ) = 0.87760E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9682 7.7234 4.4060 2.6733 2.3801 1.8789 1.1221 1.1221 0.9860 0.9860 1.1516 1.1516 1.1500 0.9100 0.9407 0.9407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.41391954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69951326 PAW double counting = 5725.93365887 -5664.48888711 entropy T*S EENTRO = 0.01298931 eigenvalues EBANDS = -562.29866335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09250161 eV energy without entropy = -90.10549093 energy(sigma->0) = -90.09683138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.2146447E-04 (-0.2849104E-06) number of electron 50.0000021 magnetization augmentation part 2.0479064 magnetization Broyden mixing: rms(total) = 0.44944E-03 rms(broyden)= 0.44941E-03 rms(prec ) = 0.57089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9714 7.7625 4.6074 2.6718 2.2841 2.0486 1.3804 1.3804 1.0293 1.0293 1.1534 1.1534 1.0759 1.0759 1.1053 0.8925 0.8925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.39641785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69856371 PAW double counting = 5725.46902164 -5664.02403893 entropy T*S EENTRO = 0.01299346 eigenvalues EBANDS = -562.31545205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09252308 eV energy without entropy = -90.10551654 energy(sigma->0) = -90.09685423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.2151437E-04 (-0.9055053E-06) number of electron 50.0000021 magnetization augmentation part 2.0480360 magnetization Broyden mixing: rms(total) = 0.23782E-03 rms(broyden)= 0.23723E-03 rms(prec ) = 0.31256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9423 7.7860 4.7354 2.6643 2.6643 2.1950 1.2367 1.2367 1.0257 1.0257 1.3670 1.0770 1.0770 1.0461 1.0461 0.9248 0.9556 0.9556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.38654091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69811276 PAW double counting = 5724.98444284 -5663.53929553 entropy T*S EENTRO = 0.01299785 eigenvalues EBANDS = -562.32506854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09254459 eV energy without entropy = -90.10554244 energy(sigma->0) = -90.09687721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8313069E-05 (-0.1965344E-06) number of electron 50.0000021 magnetization augmentation part 2.0480360 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1042.82765575 -Hartree energ DENC = -3013.38653872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69818953 PAW double counting = 5724.86560586 -5663.42049780 entropy T*S EENTRO = 0.01299668 eigenvalues EBANDS = -562.32511538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09255290 eV energy without entropy = -90.10554959 energy(sigma->0) = -90.09688513 -------------------------------------------------------------------------------------------------------- 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 -79.6058 2 -79.4284 3 -79.7786 4 -79.8825 5 -93.1305 6 -93.0136 7 -93.1117 8 -92.5323 9 -39.7016 10 -39.6799 11 -39.5046 12 -39.5378 13 -39.7546 14 -39.6666 15 -39.4701 16 -39.2562 17 -39.5054 18 -44.2981 E-fermi : -5.6114 XC(G=0): -2.6172 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4996 2.00000 2 -24.0132 2.00000 3 -23.6376 2.00000 4 -23.2409 2.00000 5 -14.0909 2.00000 6 -13.3177 2.00000 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-.285E+02 0.295E+02 0.104E+02 0.135E-03 0.698E-03 0.869E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66758 2.35889 4.90540 0.054060 0.120408 -0.106529 5.20483 4.87887 4.04226 0.065943 -0.250044 -0.007302 3.19550 3.55568 6.81135 -0.024066 -0.090672 0.011772 3.40724 6.02683 5.77520 0.189577 -0.135486 0.177777 3.27851 2.28178 5.76883 0.039666 0.035293 0.043988 5.84031 3.40945 4.41507 -0.099687 0.151673 -0.107941 2.78535 5.12584 7.00575 -0.190394 0.028290 0.279039 5.31663 6.52694 4.00717 -0.135861 0.065215 -0.092650 3.30536 1.02067 6.55196 -0.007957 0.018444 0.062441 2.10545 2.31647 4.85639 -0.034037 0.016751 -0.065518 6.44006 2.82344 3.18996 0.032604 -0.019664 -0.020567 6.84702 3.52852 5.51323 -0.048257 0.083757 -0.041607 1.30608 5.30882 6.94381 -0.049777 -0.076429 0.191825 3.41672 5.59280 8.26668 -0.122672 -0.110153 0.114620 4.06675 7.35502 3.95703 -0.007058 -0.220052 -0.197578 5.93970 6.83169 2.69871 0.368728 0.094405 -0.115379 6.08503 7.02179 5.17434 0.219849 0.036198 0.016811 2.89274 6.76169 5.42744 -0.250659 0.252068 -0.143202 ----------------------------------------------------------------------------------- total drift: -0.005696 -0.002616 0.000212 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0925529033 eV energy without entropy= -90.1055495852 energy(sigma->0) = -90.09688513 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.972 0.005 4.214 2 1.232 2.975 0.005 4.212 3 1.236 2.976 0.005 4.216 4 1.245 2.966 0.010 4.222 5 0.672 0.959 0.307 1.938 6 0.669 0.951 0.304 1.924 7 0.676 0.970 0.307 1.953 8 0.683 0.968 0.209 1.859 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.18 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 160.338 User time (sec): 159.430 System time (sec): 0.908 Elapsed time (sec): 160.722 Maximum memory used (kb): 891764. Average memory used (kb): N/A Minor page faults: 165140 Major page faults: 0 Voluntary context switches: 5819