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 09:37:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.455 0.268 0.486- 6 1.63 5 1.64 2 0.537 0.494 0.366- 6 1.64 8 1.65 3 0.312 0.358 0.698- 5 1.65 7 1.65 4 0.253 0.611 0.610- 18 0.98 7 1.65 5 0.325 0.241 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.350 0.428- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.240 0.503 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.565 0.656 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.348 0.111 0.652- 5 1.49 10 0.204 0.238 0.496- 5 1.49 11 0.643 0.268 0.318- 6 1.49 12 0.682 0.374 0.538- 6 1.49 13 0.094 0.484 0.754- 7 1.49 14 0.311 0.553 0.855- 7 1.49 15 0.439 0.721 0.314- 8 1.49 16 0.674 0.685 0.258- 8 1.49 17 0.604 0.708 0.492- 8 1.50 18 0.341 0.650 0.593- 4 0.98 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) 0.455221060 0.268490490 0.486258720 0.536697270 0.493933490 0.365558460 0.311554950 0.358259760 0.697516760 0.252921570 0.611281500 0.609722540 0.325184720 0.240927920 0.582645050 0.584084050 0.349672750 0.427901310 0.240404400 0.502666920 0.733811620 0.565398390 0.655929940 0.356534860 0.347527560 0.110824320 0.651649100 0.203583650 0.237900450 0.496342420 0.642513830 0.268071550 0.318369540 0.681846880 0.373985230 0.538065560 0.094095640 0.483753040 0.754300170 0.310705560 0.552764720 0.855241080 0.438776680 0.721274820 0.314235030 0.673880290 0.685157680 0.257949390 0.604218650 0.707964860 0.491503460 0.341471300 0.649658790 0.593452650 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) 0.45522106 0.26849049 0.48625872 0.53669727 0.49393349 0.36555846 0.31155495 0.35825976 0.69751676 0.25292157 0.61128150 0.60972254 0.32518472 0.24092792 0.58264505 0.58408405 0.34967275 0.42790131 0.24040440 0.50266692 0.73381162 0.56539839 0.65592994 0.35653486 0.34752756 0.11082432 0.65164910 0.20358365 0.23790045 0.49634242 0.64251383 0.26807155 0.31836954 0.68184688 0.37398523 0.53806556 0.09409564 0.48375304 0.75430017 0.31070556 0.55276472 0.85524108 0.43877668 0.72127482 0.31423503 0.67388029 0.68515768 0.25794939 0.60421865 0.70796486 0.49150346 0.34147130 0.64965879 0.59345265 position of ions in cartesian coordinates (Angst): 4.55221060 2.68490490 4.86258720 5.36697270 4.93933490 3.65558460 3.11554950 3.58259760 6.97516760 2.52921570 6.11281500 6.09722540 3.25184720 2.40927920 5.82645050 5.84084050 3.49672750 4.27901310 2.40404400 5.02666920 7.33811620 5.65398390 6.55929940 3.56534860 3.47527560 1.10824320 6.51649100 2.03583650 2.37900450 4.96342420 6.42513830 2.68071550 3.18369540 6.81846880 3.73985230 5.38065560 0.94095640 4.83753040 7.54300170 3.10705560 5.52764720 8.55241080 4.38776680 7.21274820 3.14235030 6.73880290 6.85157680 2.57949390 6.04218650 7.07964860 4.91503460 3.41471300 6.49658790 5.93452650 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4071 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3652363E+03 (-0.1429331E+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 = 825.86056434 -Hartree energ DENC = -2621.30925260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76487549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01030077 eigenvalues EBANDS = -271.79440090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.23630355 eV energy without entropy = 365.24660432 energy(sigma->0) = 365.23973714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3628905E+03 (-0.3505796E+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 = 825.86056434 -Hartree energ DENC = -2621.30925260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76487549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00282271 eigenvalues EBANDS = -634.69801897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.34580897 eV energy without entropy = 2.34298625 energy(sigma->0) = 2.34486806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9781618E+02 (-0.9747428E+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 = 825.86056434 -Hartree energ DENC = -2621.30925260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76487549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02258360 eigenvalues EBANDS = -732.53396010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.47037128 eV energy without entropy = -95.49295488 energy(sigma->0) = -95.47789915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4741823E+01 (-0.4730471E+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 = 825.86056434 -Hartree energ DENC = -2621.30925260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76487549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02883721 eigenvalues EBANDS = -737.28203644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21219400 eV energy without entropy = -100.24103122 energy(sigma->0) = -100.22180641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9435143E-01 (-0.9431593E-01) number of electron 49.9999988 magnetization augmentation part 2.6678901 magnetization Broyden mixing: rms(total) = 0.22173E+01 rms(broyden)= 0.22163E+01 rms(prec ) = 0.27289E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2621.30925260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76487549 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02850523 eigenvalues EBANDS = -737.37605588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30654543 eV energy without entropy = -100.33505066 energy(sigma->0) = -100.31604718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8641624E+01 (-0.3088346E+01) number of electron 49.9999991 magnetization augmentation part 2.1049373 magnetization Broyden mixing: rms(total) = 0.11681E+01 rms(broyden)= 0.11677E+01 rms(prec ) = 0.13007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2724.32870079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53777285 PAW double counting = 3099.58609444 -3037.99283527 entropy T*S EENTRO = 0.02837388 eigenvalues EBANDS = -630.99134169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66492105 eV energy without entropy = -91.69329493 energy(sigma->0) = -91.67437901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8161147E+00 (-0.1801671E+00) number of electron 49.9999991 magnetization augmentation part 2.0176109 magnetization Broyden mixing: rms(total) = 0.48456E+00 rms(broyden)= 0.48449E+00 rms(prec ) = 0.59010E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 1.1406 1.3781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2750.42309552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62618054 PAW double counting = 4718.46850710 -4656.98053896 entropy T*S EENTRO = 0.02607279 eigenvalues EBANDS = -606.06164787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84880637 eV energy without entropy = -90.87487917 energy(sigma->0) = -90.85749731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3782358E+00 (-0.5505792E-01) number of electron 49.9999991 magnetization augmentation part 2.0403715 magnetization Broyden mixing: rms(total) = 0.16915E+00 rms(broyden)= 0.16913E+00 rms(prec ) = 0.22864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1947 1.1012 1.1012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2765.19207094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86057812 PAW double counting = 5426.91478851 -5365.42477380 entropy T*S EENTRO = 0.02397132 eigenvalues EBANDS = -592.14877935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47057060 eV energy without entropy = -90.49454193 energy(sigma->0) = -90.47856104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8316610E-01 (-0.1320138E-01) number of electron 49.9999991 magnetization augmentation part 2.0440395 magnetization Broyden mixing: rms(total) = 0.42495E-01 rms(broyden)= 0.42473E-01 rms(prec ) = 0.83171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5325 2.4037 1.1093 1.1093 1.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2780.90529636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88701360 PAW double counting = 5730.64219240 -5669.20538365 entropy T*S EENTRO = 0.02318546 eigenvalues EBANDS = -577.32483150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38740450 eV energy without entropy = -90.41058996 energy(sigma->0) = -90.39513299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3906520E-02 (-0.4738948E-02) number of electron 49.9999992 magnetization augmentation part 2.0335843 magnetization Broyden mixing: rms(total) = 0.32873E-01 rms(broyden)= 0.32858E-01 rms(prec ) = 0.54573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 2.2108 2.2108 0.9353 1.1372 1.1372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2789.26669393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25348753 PAW double counting = 5770.63643187 -5709.21478323 entropy T*S EENTRO = 0.02241943 eigenvalues EBANDS = -569.31007519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38349798 eV energy without entropy = -90.40591741 energy(sigma->0) = -90.39097113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4338556E-02 (-0.9501447E-03) number of electron 49.9999991 magnetization augmentation part 2.0381953 magnetization Broyden mixing: rms(total) = 0.11272E-01 rms(broyden)= 0.11266E-01 rms(prec ) = 0.30577E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 2.6392 2.1134 1.0629 1.0629 1.1677 1.1677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2789.68120750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16893751 PAW double counting = 5710.22629882 -5648.76759618 entropy T*S EENTRO = 0.02253600 eigenvalues EBANDS = -568.85252071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38783654 eV energy without entropy = -90.41037254 energy(sigma->0) = -90.39534854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2462637E-02 (-0.5435113E-03) number of electron 49.9999991 magnetization augmentation part 2.0398405 magnetization Broyden mixing: rms(total) = 0.12741E-01 rms(broyden)= 0.12737E-01 rms(prec ) = 0.23272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 2.6445 2.6445 1.1586 1.1586 0.9697 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2792.36306337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26324215 PAW double counting = 5718.07093943 -5656.60646829 entropy T*S EENTRO = 0.02222609 eigenvalues EBANDS = -566.27289072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39029917 eV energy without entropy = -90.41252527 energy(sigma->0) = -90.39770787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.2784053E-02 (-0.1795429E-03) number of electron 49.9999991 magnetization augmentation part 2.0380365 magnetization Broyden mixing: rms(total) = 0.82618E-02 rms(broyden)= 0.82594E-02 rms(prec ) = 0.14898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 3.1455 2.4576 2.1187 0.9496 1.0961 1.0961 1.0493 1.0493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2793.44325693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26367215 PAW double counting = 5703.53718645 -5642.06870189 entropy T*S EENTRO = 0.02193594 eigenvalues EBANDS = -565.19963449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39308323 eV energy without entropy = -90.41501917 energy(sigma->0) = -90.40039521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3152507E-02 (-0.1348266E-03) number of electron 49.9999991 magnetization augmentation part 2.0368104 magnetization Broyden mixing: rms(total) = 0.73618E-02 rms(broyden)= 0.73595E-02 rms(prec ) = 0.10497E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7179 4.3131 2.4282 2.4282 1.1857 1.1857 1.0596 0.9191 0.9708 0.9708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2794.90371679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30657186 PAW double counting = 5715.50918516 -5654.04008111 entropy T*S EENTRO = 0.02172728 eigenvalues EBANDS = -563.78563767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39623573 eV energy without entropy = -90.41796302 energy(sigma->0) = -90.40347816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1535734E-02 (-0.2901900E-04) number of electron 49.9999991 magnetization augmentation part 2.0364508 magnetization Broyden mixing: rms(total) = 0.43881E-02 rms(broyden)= 0.43875E-02 rms(prec ) = 0.65228E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7613 5.0303 2.6337 2.3545 1.0757 1.0757 1.3793 1.1124 1.1124 0.9194 0.9194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.34565525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31308002 PAW double counting = 5712.46722323 -5650.99920892 entropy T*S EENTRO = 0.02166784 eigenvalues EBANDS = -563.35059392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39777147 eV energy without entropy = -90.41943931 energy(sigma->0) = -90.40499408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1420017E-02 (-0.8254882E-04) number of electron 49.9999991 magnetization augmentation part 2.0382919 magnetization Broyden mixing: rms(total) = 0.38287E-02 rms(broyden)= 0.38241E-02 rms(prec ) = 0.52284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8342 5.7842 2.7529 2.6567 1.6878 1.0615 1.0615 1.1322 1.1322 1.0168 1.0168 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.22301895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29708332 PAW double counting = 5707.49581405 -5646.02477892 entropy T*S EENTRO = 0.02176162 eigenvalues EBANDS = -563.46176814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39919149 eV energy without entropy = -90.42095311 energy(sigma->0) = -90.40644536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.5919308E-03 (-0.1466896E-04) number of electron 49.9999991 magnetization augmentation part 2.0379931 magnetization Broyden mixing: rms(total) = 0.26243E-02 rms(broyden)= 0.26240E-02 rms(prec ) = 0.32750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7596 6.0269 2.8037 2.3795 1.8538 1.0255 1.0255 1.1531 1.1531 0.9522 0.9522 0.8946 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.31592635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29891048 PAW double counting = 5709.74635924 -5648.27689258 entropy T*S EENTRO = 0.02176418 eigenvalues EBANDS = -563.36971392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39978342 eV energy without entropy = -90.42154760 energy(sigma->0) = -90.40703814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.8058199E-04 (-0.2896473E-05) number of electron 49.9999991 magnetization augmentation part 2.0379457 magnetization Broyden mixing: rms(total) = 0.18610E-02 rms(broyden)= 0.18608E-02 rms(prec ) = 0.24569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8677 6.7603 3.1967 2.4542 2.1462 1.1564 1.1564 1.1248 1.1248 1.1621 1.1621 1.0070 0.9147 0.9147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.27794367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29639386 PAW double counting = 5709.46426860 -5647.99433941 entropy T*S EENTRO = 0.02173505 eigenvalues EBANDS = -563.40569397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39986400 eV energy without entropy = -90.42159905 energy(sigma->0) = -90.40710902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3135126E-03 (-0.6643282E-05) number of electron 49.9999991 magnetization augmentation part 2.0376185 magnetization Broyden mixing: rms(total) = 0.11898E-02 rms(broyden)= 0.11891E-02 rms(prec ) = 0.15149E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8477 6.8658 3.7097 2.5680 2.2069 1.0674 1.0674 1.3918 1.0992 1.0992 1.1333 1.1333 0.9210 0.9210 0.6838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.29312899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29658296 PAW double counting = 5711.86651987 -5650.39676125 entropy T*S EENTRO = 0.02165480 eigenvalues EBANDS = -563.39076044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40017751 eV energy without entropy = -90.42183231 energy(sigma->0) = -90.40739578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.5759913E-04 (-0.1650816E-05) number of electron 49.9999991 magnetization augmentation part 2.0375608 magnetization Broyden mixing: rms(total) = 0.58276E-03 rms(broyden)= 0.58227E-03 rms(prec ) = 0.75867E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8358 7.1651 3.9001 2.5655 2.2602 1.6142 1.0048 1.0048 1.0861 1.0861 1.1527 1.1527 0.9467 0.8926 0.8525 0.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.29425167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29656364 PAW double counting = 5712.13489986 -5650.66522345 entropy T*S EENTRO = 0.02166506 eigenvalues EBANDS = -563.38960410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40023511 eV energy without entropy = -90.42190017 energy(sigma->0) = -90.40745680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3414620E-04 (-0.9956059E-06) number of electron 49.9999991 magnetization augmentation part 2.0375131 magnetization Broyden mixing: rms(total) = 0.47747E-03 rms(broyden)= 0.47720E-03 rms(prec ) = 0.60174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8728 7.5086 4.1257 2.6991 2.3423 1.6976 1.0813 1.0813 1.1206 1.1206 1.1907 1.1907 1.2125 0.9261 0.9261 0.9091 0.8325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.29724174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29695885 PAW double counting = 5711.93996428 -5650.47049192 entropy T*S EENTRO = 0.02167724 eigenvalues EBANDS = -563.38685151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40026926 eV energy without entropy = -90.42194650 energy(sigma->0) = -90.40749500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.3470349E-04 (-0.6438654E-06) number of electron 49.9999991 magnetization augmentation part 2.0374919 magnetization Broyden mixing: rms(total) = 0.41916E-03 rms(broyden)= 0.41906E-03 rms(prec ) = 0.52891E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8851 7.6817 4.4312 2.6219 2.6219 2.0615 1.5859 1.0392 1.0392 1.1079 1.1079 1.1085 1.1085 0.9823 0.9823 0.8939 0.8939 0.7797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.29494400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29707618 PAW double counting = 5711.27988358 -5649.81050102 entropy T*S EENTRO = 0.02168489 eigenvalues EBANDS = -563.38921912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40030396 eV energy without entropy = -90.42198885 energy(sigma->0) = -90.40753226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7628483E-05 (-0.1808924E-06) number of electron 49.9999991 magnetization augmentation part 2.0374919 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.86056434 -Hartree energ DENC = -2795.28664832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29665712 PAW double counting = 5710.87141664 -5649.40185376 entropy T*S EENTRO = 0.02168149 eigenvalues EBANDS = -563.39728030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40031159 eV energy without entropy = -90.42199308 energy(sigma->0) = -90.40753875 -------------------------------------------------------------------------------------------------------- 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 -79.7250 2 -79.7255 3 -79.6026 4 -79.6194 5 -93.1416 6 -93.1355 7 -92.9392 8 -92.8720 9 -39.6712 10 -39.6700 11 -39.6528 12 -39.6745 13 -39.5838 14 -39.5404 15 -39.8198 16 -39.8365 17 -39.8699 18 -43.8697 E-fermi : -5.8337 XC(G=0): -2.6792 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1921 2.00000 2 -24.0107 2.00000 3 -23.6613 2.00000 4 -23.3301 2.00000 5 -14.1343 2.00000 6 -13.3226 2.00000 7 -12.6056 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0.312E+02 0.986E+01 0.173E+02 -.243E-02 0.119E-02 0.144E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.55221 2.68490 4.86259 -0.144440 -0.082308 0.062279 5.36697 4.93933 3.65558 0.047368 -0.008170 -0.003283 3.11555 3.58260 6.97517 -0.029879 -0.153396 -0.114918 2.52922 6.11281 6.09723 0.331599 0.168986 -0.089941 3.25185 2.40928 5.82645 0.107032 0.119617 0.051266 5.84084 3.49673 4.27901 0.065708 0.008465 -0.044700 2.40404 5.02667 7.33812 -0.007174 -0.050230 0.086411 5.65398 6.55930 3.56535 -0.004343 -0.030697 -0.031361 3.47528 1.10824 6.51649 -0.027942 0.061066 -0.002023 2.03584 2.37900 4.96342 0.019378 0.005932 0.031754 6.42514 2.68072 3.18370 0.010693 -0.006074 0.011335 6.81847 3.73985 5.38066 -0.007295 -0.004927 -0.003576 0.94096 4.83753 7.54300 0.080309 0.021814 -0.027952 3.10706 5.52765 8.55241 -0.035744 -0.022564 0.005436 4.38777 7.21275 3.14235 -0.037367 0.060680 -0.033060 6.73880 6.85158 2.57949 -0.031924 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2.938 0.011 4.195 5 0.670 0.951 0.304 1.925 6 0.669 0.960 0.313 1.943 7 0.676 0.960 0.297 1.933 8 0.687 0.980 0.204 1.871 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 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 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.881 User time (sec): 162.005 System time (sec): 0.876 Elapsed time (sec): 163.277 Maximum memory used (kb): 897620. Average memory used (kb): N/A Minor page faults: 154511 Major page faults: 0 Voluntary context switches: 5199