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 00:09:43 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 0.223 0.488- 6 1.64 5 1.65 2 0.543 0.469 0.409- 6 1.62 8 1.63 3 0.326 0.355 0.679- 7 1.64 5 1.64 4 0.365 0.587 0.548- 7 1.64 8 1.70 5 0.331 0.225 0.578- 9 1.48 10 1.48 3 1.64 1 1.65 6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.296 0.516 0.679- 14 1.49 13 1.50 3 1.64 4 1.64 8 0.499 0.621 0.448- 17 1.49 16 1.50 2 1.63 4 1.70 9 0.327 0.104 0.663- 5 1.48 10 0.216 0.231 0.484- 5 1.48 11 0.655 0.269 0.319- 6 1.48 12 0.688 0.333 0.557- 6 1.48 13 0.148 0.540 0.674- 7 1.50 14 0.351 0.570 0.807- 7 1.49 15 0.368 0.788 0.428- 16 0.505 0.680 0.311- 8 1.50 17 0.598 0.694 0.533- 8 1.49 18 0.329 0.748 0.482- 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) 0.469221330 0.223327220 0.488167510 0.542513630 0.468728750 0.408690420 0.326155230 0.354577940 0.678664630 0.365459870 0.586968670 0.548180050 0.330951180 0.224973660 0.577560730 0.594054660 0.319556570 0.443838990 0.295772270 0.516086670 0.679247220 0.498886090 0.620946080 0.448440580 0.327352880 0.104207450 0.662923770 0.216286380 0.231461520 0.483908230 0.655465330 0.269362890 0.318867560 0.688452610 0.332870410 0.557267080 0.148130220 0.539811810 0.673648290 0.350781840 0.569980250 0.807326060 0.368133420 0.788416910 0.428297470 0.505162710 0.680076000 0.310847530 0.598048830 0.693629160 0.533370910 0.329257630 0.747536010 0.481810950 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) 0.46922133 0.22332722 0.48816751 0.54251363 0.46872875 0.40869042 0.32615523 0.35457794 0.67866463 0.36545987 0.58696867 0.54818005 0.33095118 0.22497366 0.57756073 0.59405466 0.31955657 0.44383899 0.29577227 0.51608667 0.67924722 0.49888609 0.62094608 0.44844058 0.32735288 0.10420745 0.66292377 0.21628638 0.23146152 0.48390823 0.65546533 0.26936289 0.31886756 0.68845261 0.33287041 0.55726708 0.14813022 0.53981181 0.67364829 0.35078184 0.56998025 0.80732606 0.36813342 0.78841691 0.42829747 0.50516271 0.68007600 0.31084753 0.59804883 0.69362916 0.53337091 0.32925763 0.74753601 0.48181095 position of ions in cartesian coordinates (Angst): 4.69221330 2.23327220 4.88167510 5.42513630 4.68728750 4.08690420 3.26155230 3.54577940 6.78664630 3.65459870 5.86968670 5.48180050 3.30951180 2.24973660 5.77560730 5.94054660 3.19556570 4.43838990 2.95772270 5.16086670 6.79247220 4.98886090 6.20946080 4.48440580 3.27352880 1.04207450 6.62923770 2.16286380 2.31461520 4.83908230 6.55465330 2.69362890 3.18867560 6.88452610 3.32870410 5.57267080 1.48130220 5.39811810 6.73648290 3.50781840 5.69980250 8.07326060 3.68133420 7.88416910 4.28297470 5.05162710 6.80076000 3.10847530 5.98048830 6.93629160 5.33370910 3.29257630 7.47536010 4.81810950 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4058 (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) : 0.3764084E+03 (-0.1431514E+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 = 1154.16082198 -Hartree energ DENC = -2942.95637992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66273706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00716273 eigenvalues EBANDS = -268.17647680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.40835758 eV energy without entropy = 376.41552031 energy(sigma->0) = 376.41074516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3726848E+03 (-0.3603456E+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 = 1154.16082198 -Hartree energ DENC = -2942.95637992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66273706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00524140 eigenvalues EBANDS = -640.87364532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.72359319 eV energy without entropy = 3.71835179 energy(sigma->0) = 3.72184606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9941007E+02 (-0.9909642E+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 = 1154.16082198 -Hartree energ DENC = -2942.95637992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66273706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01713743 eigenvalues EBANDS = -740.29561580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68648126 eV energy without entropy = -95.70361869 energy(sigma->0) = -95.69219374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4516437E+01 (-0.4505480E+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 = 1154.16082198 -Hartree energ DENC = -2942.95637992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66273706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02078820 eigenvalues EBANDS = -744.81570364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20291832 eV energy without entropy = -100.22370653 energy(sigma->0) = -100.20984772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9173134E-01 (-0.9169825E-01) number of electron 50.0000018 magnetization augmentation part 2.7057813 magnetization Broyden mixing: rms(total) = 0.22729E+01 rms(broyden)= 0.22721E+01 rms(prec ) = 0.27764E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -2942.95637992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66273706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02039647 eigenvalues EBANDS = -744.90704324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29464966 eV energy without entropy = -100.31504613 energy(sigma->0) = -100.30144849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8674100E+01 (-0.3090408E+01) number of electron 50.0000016 magnetization augmentation part 2.1390264 magnetization Broyden mixing: rms(total) = 0.11837E+01 rms(broyden)= 0.11834E+01 rms(prec ) = 0.13158E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 1.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3046.07171123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.39610646 PAW double counting = 3158.96125054 -3097.35662257 entropy T*S EENTRO = 0.02343570 eigenvalues EBANDS = -638.36898200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62054991 eV energy without entropy = -91.64398561 energy(sigma->0) = -91.62836181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8497914E+00 (-0.1705098E+00) number of electron 50.0000016 magnetization augmentation part 2.0493187 magnetization Broyden mixing: rms(total) = 0.48233E+00 rms(broyden)= 0.48226E+00 rms(prec ) = 0.58771E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2741 1.1161 1.4321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3073.47827790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.53757823 PAW double counting = 4872.48596019 -4811.01075765 entropy T*S EENTRO = 0.02501989 eigenvalues EBANDS = -612.12625440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77075847 eV energy without entropy = -90.79577836 energy(sigma->0) = -90.77909844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3858478E+00 (-0.5276202E-01) number of electron 50.0000016 magnetization augmentation part 2.0689013 magnetization Broyden mixing: rms(total) = 0.16604E+00 rms(broyden)= 0.16602E+00 rms(prec ) = 0.22807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.1866 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3089.67273631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.80322672 PAW double counting = 5633.18761225 -5571.71807255 entropy T*S EENTRO = 0.02455263 eigenvalues EBANDS = -596.80546656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38491063 eV energy without entropy = -90.40946327 energy(sigma->0) = -90.39309485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9136244E-01 (-0.1318584E-01) number of electron 50.0000016 magnetization augmentation part 2.0710233 magnetization Broyden mixing: rms(total) = 0.42632E-01 rms(broyden)= 0.42612E-01 rms(prec ) = 0.87759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5366 2.3830 1.0917 1.0917 1.5801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3106.23736720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80742226 PAW double counting = 5938.49145196 -5877.07438192 entropy T*S EENTRO = 0.02375356 eigenvalues EBANDS = -581.10040004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29354820 eV energy without entropy = -90.31730176 energy(sigma->0) = -90.30146605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9784232E-02 (-0.3973626E-02) number of electron 50.0000016 magnetization augmentation part 2.0618483 magnetization Broyden mixing: rms(total) = 0.29989E-01 rms(broyden)= 0.29977E-01 rms(prec ) = 0.55549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6072 2.3998 2.3998 0.9453 1.1454 1.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3115.41850832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16447366 PAW double counting = 5952.12963530 -5890.72374576 entropy T*S EENTRO = 0.02422018 eigenvalues EBANDS = -572.25581221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28376397 eV energy without entropy = -90.30798415 energy(sigma->0) = -90.29183736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4416163E-02 (-0.1182683E-02) number of electron 50.0000016 magnetization augmentation part 2.0686781 magnetization Broyden mixing: rms(total) = 0.16681E-01 rms(broyden)= 0.16669E-01 rms(prec ) = 0.32963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5332 2.5974 2.2424 1.0457 1.0457 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3117.67296389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11779752 PAW double counting = 5870.03916269 -5808.58957054 entropy T*S EENTRO = 0.02563337 eigenvalues EBANDS = -570.00421246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28818013 eV energy without entropy = -90.31381350 energy(sigma->0) = -90.29672458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1405006E-02 (-0.2661173E-03) number of electron 50.0000016 magnetization augmentation part 2.0667994 magnetization Broyden mixing: rms(total) = 0.11284E-01 rms(broyden)= 0.11283E-01 rms(prec ) = 0.23708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6551 3.0269 2.7459 1.2972 1.2972 0.9753 1.1216 1.1216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3119.89332622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20069029 PAW double counting = 5889.81778639 -5828.37158203 entropy T*S EENTRO = 0.02555070 eigenvalues EBANDS = -567.86467743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28958514 eV energy without entropy = -90.31513583 energy(sigma->0) = -90.29810203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4658430E-02 (-0.3103533E-03) number of electron 50.0000016 magnetization augmentation part 2.0673966 magnetization Broyden mixing: rms(total) = 0.98963E-02 rms(broyden)= 0.98908E-02 rms(prec ) = 0.15480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6259 3.3753 2.4382 2.0490 0.9181 1.1047 1.1047 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3121.70531647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20062510 PAW double counting = 5874.47824272 -5813.01819172 entropy T*S EENTRO = 0.02565654 eigenvalues EBANDS = -566.07123292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29424357 eV energy without entropy = -90.31990011 energy(sigma->0) = -90.30279575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1688083E-02 (-0.5456450E-04) number of electron 50.0000016 magnetization augmentation part 2.0661771 magnetization Broyden mixing: rms(total) = 0.55935E-02 rms(broyden)= 0.55925E-02 rms(prec ) = 0.97855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7362 4.4106 2.6380 2.1081 0.9613 1.0556 1.1331 1.1331 1.0932 1.0932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3122.66572073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23606954 PAW double counting = 5889.22369418 -5827.76771416 entropy T*S EENTRO = 0.02605095 eigenvalues EBANDS = -565.14428461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29593165 eV energy without entropy = -90.32198260 energy(sigma->0) = -90.30461530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3225505E-02 (-0.1040722E-03) number of electron 50.0000016 magnetization augmentation part 2.0651375 magnetization Broyden mixing: rms(total) = 0.36665E-02 rms(broyden)= 0.36596E-02 rms(prec ) = 0.58961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8205 5.4615 2.6946 2.2946 1.5928 0.9526 0.9526 1.0877 1.0877 1.0407 1.0407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.25862997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23946052 PAW double counting = 5889.26812652 -5827.81424204 entropy T*S EENTRO = 0.02643254 eigenvalues EBANDS = -564.55627791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29915715 eV energy without entropy = -90.32558969 energy(sigma->0) = -90.30796800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1725682E-02 (-0.1875543E-04) number of electron 50.0000016 magnetization augmentation part 2.0653479 magnetization Broyden mixing: rms(total) = 0.29022E-02 rms(broyden)= 0.29018E-02 rms(prec ) = 0.41675E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7937 5.9203 2.7465 2.3552 1.7014 1.0397 1.0397 1.0709 1.0709 0.8721 0.9570 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.38539032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23769566 PAW double counting = 5890.45369897 -5829.00020996 entropy T*S EENTRO = 0.02643867 eigenvalues EBANDS = -564.42908904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30088284 eV energy without entropy = -90.32732150 energy(sigma->0) = -90.30969573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.5653525E-03 (-0.1178301E-04) number of electron 50.0000016 magnetization augmentation part 2.0655254 magnetization Broyden mixing: rms(total) = 0.16016E-02 rms(broyden)= 0.15998E-02 rms(prec ) = 0.25142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8872 6.4764 2.9330 2.4100 1.9894 1.0671 1.0671 1.2344 1.2344 0.9540 1.0406 1.1199 1.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.37177479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23496043 PAW double counting = 5890.12172254 -5828.66803613 entropy T*S EENTRO = 0.02636623 eigenvalues EBANDS = -564.44065965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30144819 eV energy without entropy = -90.32781442 energy(sigma->0) = -90.31023693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) :-0.8278192E-03 (-0.1592380E-04) number of electron 50.0000016 magnetization augmentation part 2.0659078 magnetization Broyden mixing: rms(total) = 0.14778E-02 rms(broyden)= 0.14766E-02 rms(prec ) = 0.19561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9075 7.2054 3.5173 2.5892 2.1431 1.0527 1.0527 1.2775 1.0997 1.0997 0.9691 0.9691 0.9112 0.9112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.27356208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22809916 PAW double counting = 5887.73796200 -5826.28377290 entropy T*S EENTRO = 0.02635870 eigenvalues EBANDS = -564.53333406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30227601 eV energy without entropy = -90.32863470 energy(sigma->0) = -90.31106224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.8722285E-04 (-0.1297521E-05) number of electron 50.0000016 magnetization augmentation part 2.0659008 magnetization Broyden mixing: rms(total) = 0.11521E-02 rms(broyden)= 0.11521E-02 rms(prec ) = 0.14778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9019 7.2900 3.7726 2.6420 2.2101 1.5487 1.1033 1.1033 0.9203 0.9533 0.9533 1.0912 1.0912 0.9740 0.9740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.28259125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22810745 PAW double counting = 5888.03397934 -5826.57999237 entropy T*S EENTRO = 0.02639002 eigenvalues EBANDS = -564.52422960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30236323 eV energy without entropy = -90.32875325 energy(sigma->0) = -90.31115990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.1017669E-03 (-0.4847881E-05) number of electron 50.0000016 magnetization augmentation part 2.0657129 magnetization Broyden mixing: rms(total) = 0.70063E-03 rms(broyden)= 0.69928E-03 rms(prec ) = 0.91426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8926 7.4486 4.0770 2.6179 2.3002 1.7378 0.9921 0.9921 1.0679 1.0679 1.0940 1.0940 1.0412 1.0412 0.9022 0.9153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.28111242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22824862 PAW double counting = 5888.46380669 -5827.00990665 entropy T*S EENTRO = 0.02641171 eigenvalues EBANDS = -564.52588612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30246500 eV energy without entropy = -90.32887671 energy(sigma->0) = -90.31126890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3678538E-04 (-0.5245269E-06) number of electron 50.0000016 magnetization augmentation part 2.0657134 magnetization Broyden mixing: rms(total) = 0.52005E-03 rms(broyden)= 0.52002E-03 rms(prec ) = 0.66768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 7.7115 4.3507 2.6133 2.5069 1.8428 1.0921 1.0921 1.1875 1.1875 1.0955 1.0955 0.9379 0.9812 0.9812 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.27129997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22793186 PAW double counting = 5888.39645490 -5826.94238020 entropy T*S EENTRO = 0.02639360 eigenvalues EBANDS = -564.53557515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30250178 eV energy without entropy = -90.32889539 energy(sigma->0) = -90.31129965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.3291755E-04 (-0.4388092E-06) number of electron 50.0000016 magnetization augmentation part 2.0657047 magnetization Broyden mixing: rms(total) = 0.28546E-03 rms(broyden)= 0.28537E-03 rms(prec ) = 0.37037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 7.8248 4.8114 2.8750 2.3320 2.2178 0.9561 0.9561 1.0847 1.0847 1.4972 1.1385 1.1385 1.1137 1.1137 0.9842 0.9842 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.27353929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22820998 PAW double counting = 5888.56470162 -5827.11060165 entropy T*S EENTRO = 0.02640029 eigenvalues EBANDS = -564.53367882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30253470 eV energy without entropy = -90.32893499 energy(sigma->0) = -90.31133480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1358970E-04 (-0.3592036E-06) number of electron 50.0000016 magnetization augmentation part 2.0656844 magnetization Broyden mixing: rms(total) = 0.13993E-03 rms(broyden)= 0.13962E-03 rms(prec ) = 0.17559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9326 7.9300 5.0179 3.0162 2.5230 2.2375 1.7626 0.9598 0.9598 1.0928 1.0928 1.1908 1.1908 1.0822 1.0822 0.9458 0.9458 0.8781 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.27801322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22850095 PAW double counting = 5888.54881392 -5827.09475355 entropy T*S EENTRO = 0.02640711 eigenvalues EBANDS = -564.52947668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30254829 eV energy without entropy = -90.32895540 energy(sigma->0) = -90.31135066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.2404805E-05 (-0.1189244E-06) number of electron 50.0000016 magnetization augmentation part 2.0656844 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1154.16082198 -Hartree energ DENC = -3123.27646424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22839297 PAW double counting = 5888.46845489 -5827.01437273 entropy T*S EENTRO = 0.02640716 eigenvalues EBANDS = -564.53094192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30255069 eV energy without entropy = -90.32895785 energy(sigma->0) = -90.31135308 -------------------------------------------------------------------------------------------------------- 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 -79.6770 2 -79.5587 3 -79.5680 4 -79.5629 5 -93.0584 6 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.973 0.005 4.215 2 1.236 2.995 0.005 4.236 3 1.238 2.972 0.005 4.215 4 1.235 2.970 0.004 4.209 5 0.674 0.960 0.306 1.940 6 0.675 0.976 0.323 1.974 7 0.670 0.951 0.306 1.927 8 0.667 0.923 0.293 1.882 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.161 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.16 15.73 1.25 26.13 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.628 User time (sec): 157.652 System time (sec): 0.976 Elapsed time (sec): 158.774 Maximum memory used (kb): 890520. Average memory used (kb): N/A Minor page faults: 189124 Major page faults: 0 Voluntary context switches: 2835