vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:43:52 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 0.472 0.220 0.492- 6 1.62 5 1.65 2 0.563 0.454 0.392- 8 1.65 6 1.68 3 0.328 0.355 0.674- 5 1.61 7 1.68 4 0.360 0.600 0.545- 8 1.74 7 1.76 5 0.335 0.221 0.583- 9 1.47 10 1.48 3 1.61 1 1.65 6 0.604 0.300 0.443- 11 1.48 12 1.49 1 1.62 2 1.68 7 0.288 0.517 0.682- 14 1.49 13 1.49 3 1.68 4 1.76 8 0.503 0.599 0.445- 17 1.47 16 1.61 2 1.65 4 1.74 9 0.339 0.109 0.679- 5 1.47 10 0.218 0.215 0.493- 5 1.48 11 0.661 0.229 0.327- 6 1.48 12 0.701 0.312 0.555- 6 1.49 13 0.139 0.525 0.676- 7 1.49 14 0.345 0.566 0.810- 7 1.49 15 0.328 0.857 0.414- 18 0.75 16 0.511 0.682 0.307- 8 1.61 17 0.602 0.669 0.529- 8 1.47 18 0.313 0.840 0.486- 15 0.75 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) 0.471533360 0.220142070 0.492037300 0.563279820 0.454467350 0.392100510 0.328399520 0.354918530 0.673553490 0.360242700 0.600495440 0.544526420 0.334576320 0.221356730 0.583472270 0.603760060 0.300227080 0.443387340 0.287996950 0.517452120 0.681845690 0.503446360 0.599202240 0.444859530 0.339416320 0.108845740 0.678721670 0.217581470 0.214738870 0.492663380 0.660886500 0.229453820 0.326512960 0.701046400 0.312307540 0.555086800 0.138850820 0.524659630 0.676066350 0.345257880 0.565688530 0.810099090 0.327803210 0.857267630 0.414171420 0.511202590 0.682361030 0.307306710 0.601891290 0.669377620 0.528808910 0.312914590 0.839555980 0.485838130 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) 0.47153336 0.22014207 0.49203730 0.56327982 0.45446735 0.39210051 0.32839952 0.35491853 0.67355349 0.36024270 0.60049544 0.54452642 0.33457632 0.22135673 0.58347227 0.60376006 0.30022708 0.44338734 0.28799695 0.51745212 0.68184569 0.50344636 0.59920224 0.44485953 0.33941632 0.10884574 0.67872167 0.21758147 0.21473887 0.49266338 0.66088650 0.22945382 0.32651296 0.70104640 0.31230754 0.55508680 0.13885082 0.52465963 0.67606635 0.34525788 0.56568853 0.81009909 0.32780321 0.85726763 0.41417142 0.51120259 0.68236103 0.30730671 0.60189129 0.66937762 0.52880891 0.31291459 0.83955598 0.48583813 position of ions in cartesian coordinates (Angst): 4.71533360 2.20142070 4.92037300 5.63279820 4.54467350 3.92100510 3.28399520 3.54918530 6.73553490 3.60242700 6.00495440 5.44526420 3.34576320 2.21356730 5.83472270 6.03760060 3.00227080 4.43387340 2.87996950 5.17452120 6.81845690 5.03446360 5.99202240 4.44859530 3.39416320 1.08845740 6.78721670 2.17581470 2.14738870 4.92663380 6.60886500 2.29453820 3.26512960 7.01046400 3.12307540 5.55086800 1.38850820 5.24659630 6.76066350 3.45257880 5.65688530 8.10099090 3.27803210 8.57267630 4.14171420 5.11202590 6.82361030 3.07306710 6.01891290 6.69377620 5.28808910 3.12914590 8.39555980 4.85838130 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4068 (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) : 0.3671626E+03 (-0.1424305E+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 = 1005.88886541 -Hartree energ DENC = -2807.42237760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56419424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01172333 eigenvalues EBANDS = -263.60464825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.16257512 eV energy without entropy = 367.15085179 energy(sigma->0) = 367.15866735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3652667E+03 (-0.3529881E+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 = 1005.88886541 -Hartree energ DENC = -2807.42237760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56419424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00364724 eigenvalues EBANDS = -628.86329231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.89585497 eV energy without entropy = 1.89220774 energy(sigma->0) = 1.89463923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9773723E+02 (-0.9738261E+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 = 1005.88886541 -Hartree energ DENC = -2807.42237760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56419424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01254136 eigenvalues EBANDS = -726.60941799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.84137659 eV energy without entropy = -95.85391795 energy(sigma->0) = -95.84555704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4429184E+01 (-0.4414521E+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 = 1005.88886541 -Hartree energ DENC = -2807.42237760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56419424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160239 eigenvalues EBANDS = -731.03766335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27056093 eV energy without entropy = -100.28216331 energy(sigma->0) = -100.27442839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9164904E-01 (-0.9159637E-01) number of electron 50.0000045 magnetization augmentation part 2.6761976 magnetization Broyden mixing: rms(total) = 0.22022E+01 rms(broyden)= 0.22012E+01 rms(prec ) = 0.27144E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2807.42237760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.56419424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160165 eigenvalues EBANDS = -731.12931166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36220997 eV energy without entropy = -100.37381161 energy(sigma->0) = -100.36607718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8516528E+01 (-0.3071172E+01) number of electron 50.0000040 magnetization augmentation part 2.0930175 magnetization Broyden mixing: rms(total) = 0.11548E+01 rms(broyden)= 0.11544E+01 rms(prec ) = 0.12885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2907.53205805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.30121701 PAW double counting = 3046.99719325 -2985.30483357 entropy T*S EENTRO = 0.01166826 eigenvalues EBANDS = -627.84288575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.84568224 eV energy without entropy = -91.85735050 energy(sigma->0) = -91.84957166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8294279E+00 (-0.1687165E+00) number of electron 50.0000039 magnetization augmentation part 2.0136794 magnetization Broyden mixing: rms(total) = 0.47914E+00 rms(broyden)= 0.47908E+00 rms(prec ) = 0.58600E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 1.1010 1.4145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2930.63307076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.26193314 PAW double counting = 4562.48030999 -4500.84904499 entropy T*S EENTRO = 0.01187306 eigenvalues EBANDS = -605.81227134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01625430 eV energy without entropy = -91.02812736 energy(sigma->0) = -91.02021199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3768713E+00 (-0.6278275E-01) number of electron 50.0000039 magnetization augmentation part 2.0357772 magnetization Broyden mixing: rms(total) = 0.16758E+00 rms(broyden)= 0.16756E+00 rms(prec ) = 0.22834E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 2.1577 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2945.86975012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.54505320 PAW double counting = 5253.38978769 -5191.75115383 entropy T*S EENTRO = 0.01185561 eigenvalues EBANDS = -591.48919214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63938298 eV energy without entropy = -90.65123859 energy(sigma->0) = -90.64333485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8539517E-01 (-0.1406586E-01) number of electron 50.0000039 magnetization augmentation part 2.0324274 magnetization Broyden mixing: rms(total) = 0.47007E-01 rms(broyden)= 0.46984E-01 rms(prec ) = 0.89326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 2.3184 1.0480 1.0480 1.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2961.79538873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54886098 PAW double counting = 5509.48926343 -5447.90914783 entropy T*S EENTRO = 0.01176242 eigenvalues EBANDS = -576.42335468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55398781 eV energy without entropy = -90.56575023 energy(sigma->0) = -90.55790862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.9386866E-02 (-0.2207996E-02) number of electron 50.0000039 magnetization augmentation part 2.0275882 magnetization Broyden mixing: rms(total) = 0.27314E-01 rms(broyden)= 0.27307E-01 rms(prec ) = 0.57904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5994 2.3921 2.3921 0.9613 1.1258 1.1258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2968.45912127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81936032 PAW double counting = 5520.31396887 -5458.73881986 entropy T*S EENTRO = 0.01179326 eigenvalues EBANDS = -570.01579887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54460094 eV energy without entropy = -90.55639420 energy(sigma->0) = -90.54853203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.2598687E-02 (-0.1374816E-02) number of electron 50.0000039 magnetization augmentation part 2.0323323 magnetization Broyden mixing: rms(total) = 0.18228E-01 rms(broyden)= 0.18219E-01 rms(prec ) = 0.35481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 2.4751 2.2328 1.0457 1.0457 1.0655 1.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2972.67237501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.87584475 PAW double counting = 5461.95807782 -5400.35289644 entropy T*S EENTRO = 0.01186887 eigenvalues EBANDS = -565.89173623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54719963 eV energy without entropy = -90.55906850 energy(sigma->0) = -90.55115592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1808712E-02 (-0.4637886E-03) number of electron 50.0000038 magnetization augmentation part 2.0272878 magnetization Broyden mixing: rms(total) = 0.10586E-01 rms(broyden)= 0.10579E-01 rms(prec ) = 0.24877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5662 2.6696 2.6305 1.3322 1.3322 0.9469 1.0259 1.0259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2974.66257203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95238231 PAW double counting = 5477.76234065 -5416.16222608 entropy T*S EENTRO = 0.01178168 eigenvalues EBANDS = -563.97473149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54900834 eV energy without entropy = -90.56079003 energy(sigma->0) = -90.55293557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.4414325E-02 (-0.4555556E-03) number of electron 50.0000039 magnetization augmentation part 2.0315200 magnetization Broyden mixing: rms(total) = 0.11388E-01 rms(broyden)= 0.11383E-01 rms(prec ) = 0.17713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 3.4627 2.4206 2.1170 0.9247 1.1014 1.1014 0.9464 0.9464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2976.26503236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93964097 PAW double counting = 5453.91265389 -5392.29236287 entropy T*S EENTRO = 0.01174383 eigenvalues EBANDS = -562.38408273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55342267 eV energy without entropy = -90.56516650 energy(sigma->0) = -90.55733728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1967546E-02 (-0.1299863E-03) number of electron 50.0000039 magnetization augmentation part 2.0290450 magnetization Broyden mixing: rms(total) = 0.44331E-02 rms(broyden)= 0.44304E-02 rms(prec ) = 0.87280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6903 4.3306 2.5896 2.1265 1.0849 1.0849 1.0755 1.0755 0.9473 0.8977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2977.57453389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97911111 PAW double counting = 5464.32560021 -5402.71052713 entropy T*S EENTRO = 0.01176658 eigenvalues EBANDS = -561.11082370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55539022 eV energy without entropy = -90.56715679 energy(sigma->0) = -90.55931241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.2859864E-02 (-0.1051759E-03) number of electron 50.0000039 magnetization augmentation part 2.0287429 magnetization Broyden mixing: rms(total) = 0.50514E-02 rms(broyden)= 0.50480E-02 rms(prec ) = 0.73077E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7388 5.1372 2.5888 2.3350 1.3898 0.9885 0.9885 0.9428 0.9428 1.0371 1.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2977.97040072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97428454 PAW double counting = 5465.00559060 -5403.39054698 entropy T*S EENTRO = 0.01179127 eigenvalues EBANDS = -560.71298538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55825008 eV energy without entropy = -90.57004134 energy(sigma->0) = -90.56218050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1687410E-02 (-0.2224694E-04) number of electron 50.0000039 magnetization augmentation part 2.0291476 magnetization Broyden mixing: rms(total) = 0.26126E-02 rms(broyden)= 0.26121E-02 rms(prec ) = 0.39245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8229 6.0749 2.6243 2.4729 1.8350 1.0521 1.0521 0.9086 1.0663 1.0663 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2978.06176270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97070058 PAW double counting = 5466.07585393 -5404.46053203 entropy T*S EENTRO = 0.01177782 eigenvalues EBANDS = -560.61999170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55993749 eV energy without entropy = -90.57171531 energy(sigma->0) = -90.56386343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8812907E-03 (-0.2217283E-04) number of electron 50.0000039 magnetization augmentation part 2.0295171 magnetization Broyden mixing: rms(total) = 0.13714E-02 rms(broyden)= 0.13689E-02 rms(prec ) = 0.22207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8825 6.7600 2.8963 2.5294 2.0223 1.0281 1.0281 1.3251 1.0884 1.0884 0.9157 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2978.04049570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96547904 PAW double counting = 5465.23357831 -5403.61772406 entropy T*S EENTRO = 0.01176969 eigenvalues EBANDS = -560.63744267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56081878 eV energy without entropy = -90.57258847 energy(sigma->0) = -90.56474201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.5775110E-03 (-0.4991354E-05) number of electron 50.0000039 magnetization augmentation part 2.0293946 magnetization Broyden mixing: rms(total) = 0.10421E-02 rms(broyden)= 0.10419E-02 rms(prec ) = 0.14666E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9362 7.2660 3.5157 2.5092 2.3133 1.5135 1.0409 1.0409 0.9433 0.9433 1.0639 1.0639 0.9786 0.9786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2978.03068885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96420506 PAW double counting = 5465.29491981 -5403.67928553 entropy T*S EENTRO = 0.01177377 eigenvalues EBANDS = -560.64633715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56139629 eV energy without entropy = -90.57317006 energy(sigma->0) = -90.56532088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.2119913E-03 (-0.3213105E-05) number of electron 50.0000039 magnetization augmentation part 2.0294176 magnetization Broyden mixing: rms(total) = 0.37107E-03 rms(broyden)= 0.37011E-03 rms(prec ) = 0.55668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9584 7.3429 3.9494 2.4243 2.4243 1.7742 1.0484 1.0484 1.2987 1.1069 1.1069 1.0601 0.9037 0.9651 0.9651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2978.00385066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96246392 PAW double counting = 5465.13115319 -5403.51537192 entropy T*S EENTRO = 0.01177750 eigenvalues EBANDS = -560.67179691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56160828 eV energy without entropy = -90.57338578 energy(sigma->0) = -90.56553412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.8283505E-04 (-0.9171658E-06) number of electron 50.0000039 magnetization augmentation part 2.0294067 magnetization Broyden mixing: rms(total) = 0.24747E-03 rms(broyden)= 0.24722E-03 rms(prec ) = 0.35011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9886 7.7167 4.4962 2.5562 2.5562 2.0751 1.4143 1.0457 1.0457 1.0849 1.0849 0.9964 0.9964 0.9341 0.9341 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2978.00240524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96276077 PAW double counting = 5465.26663032 -5403.65097005 entropy T*S EENTRO = 0.01177616 eigenvalues EBANDS = -560.67349968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56169112 eV energy without entropy = -90.57346727 energy(sigma->0) = -90.56561650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2430628E-04 (-0.3650996E-06) number of electron 50.0000039 magnetization augmentation part 2.0293795 magnetization Broyden mixing: rms(total) = 0.21372E-03 rms(broyden)= 0.21365E-03 rms(prec ) = 0.28168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9684 7.8122 4.6883 2.6507 2.4728 1.9993 1.4412 1.2726 1.2726 1.0545 1.0545 1.0463 1.0463 0.9087 0.9087 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2978.00442748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96312105 PAW double counting = 5465.32890366 -5403.71329473 entropy T*S EENTRO = 0.01177576 eigenvalues EBANDS = -560.67181028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56171542 eV energy without entropy = -90.57349118 energy(sigma->0) = -90.56564068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.8159417E-05 (-0.1732133E-06) number of electron 50.0000039 magnetization augmentation part 2.0293795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1005.88886541 -Hartree energ DENC = -2978.00310791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96305747 PAW double counting = 5465.24037020 -5403.62475298 entropy T*S EENTRO = 0.01177609 eigenvalues EBANDS = -560.67308305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56172358 eV energy without entropy = -90.57349968 energy(sigma->0) = -90.56564895 -------------------------------------------------------------------------------------------------------- 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 -79.7365 2 -79.6660 3 -79.7803 4 -79.4104 5 -93.0702 6 -93.1347 7 -93.6006 8 -93.3384 9 -39.6534 10 -39.6917 11 -39.7208 12 -39.6951 13 -40.0941 14 -40.0882 15 -40.1961 16 -39.2181 17 -39.4648 18 -40.2251 E-fermi : -5.5173 XC(G=0): -2.6173 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2395 2.00000 2 -23.7516 2.00000 3 -23.4739 2.00000 4 -22.8151 2.00000 5 -14.1710 2.00000 6 -13.0636 2.00000 7 -12.7450 2.00000 8 -10.8547 2.00000 9 -10.3218 2.00000 10 -9.6059 2.00000 11 -9.3642 2.00000 12 -9.2237 2.00000 13 -9.0734 2.00000 14 -8.8016 2.00000 15 -8.6257 2.00000 16 -8.3978 2.00000 17 -7.9487 2.00000 18 -7.6238 2.00000 19 -7.5582 2.00000 20 -7.0495 2.00000 21 -6.8434 2.00000 22 -6.6863 2.00000 23 -6.3143 2.00000 24 -6.0866 2.00043 25 -5.6833 1.99452 26 -0.1805 0.00000 27 0.1401 0.00000 28 0.3873 0.00000 29 0.5822 0.00000 30 0.6456 0.00000 31 1.1446 0.00000 32 1.3832 0.00000 33 1.4387 0.00000 34 1.5598 0.00000 35 1.7396 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2399 2.00000 2 -23.7521 2.00000 3 -23.4744 2.00000 4 -22.8156 2.00000 5 -14.1713 2.00000 6 -13.0639 2.00000 7 -12.7454 2.00000 8 -10.8553 2.00000 9 -10.3198 2.00000 10 -9.6087 2.00000 11 -9.3645 2.00000 12 -9.2243 2.00000 13 -9.0739 2.00000 14 -8.8019 2.00000 15 -8.6254 2.00000 16 -8.3988 2.00000 17 -7.9494 2.00000 18 -7.6246 2.00000 19 -7.5592 2.00000 20 -7.0509 2.00000 21 -6.8453 2.00000 22 -6.6873 2.00000 23 -6.3098 2.00000 24 -6.0900 2.00039 25 -5.6872 2.00320 26 -0.1788 0.00000 27 0.2612 0.00000 28 0.4627 0.00000 29 0.5670 0.00000 30 0.6691 0.00000 31 0.8912 0.00000 32 1.2351 0.00000 33 1.5364 0.00000 34 1.5690 0.00000 35 1.7093 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.306E+02 0.183E+03 0.584E+02 0.298E+02 -.200E+03 -.662E+02 0.357E+00 0.162E+02 0.792E+01 0.220E-03 -.119E-03 -.329E-04 -.111E+03 -.419E+02 0.164E+03 0.116E+03 0.428E+02 -.185E+03 -.522E+01 -.133E+01 0.213E+02 0.398E-03 0.690E-04 -.448E-03 0.637E+02 0.438E+02 -.180E+03 -.576E+02 -.457E+02 0.198E+03 -.638E+01 0.363E+01 -.172E+02 -.217E-04 -.373E-03 0.289E-03 0.882E+02 -.150E+03 0.104E+02 -.995E+02 0.164E+03 -.152E+02 0.118E+02 -.154E+02 0.506E+01 -.202E-03 0.768E-03 -.305E-04 0.112E+03 0.144E+03 -.157E+02 -.115E+03 -.146E+03 0.169E+02 0.298E+01 0.992E+00 -.154E+01 -.283E-03 -.710E-04 0.263E-03 -.168E+03 0.711E+02 0.376E+02 0.171E+03 -.728E+02 -.372E+02 -.275E+01 0.248E+01 -.845E+00 0.338E-03 -.999E-04 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2.21357 5.83472 0.197515 -0.626180 -0.409341 6.03760 3.00227 4.43387 0.141488 0.797683 -0.370162 2.87997 5.17452 6.81846 1.274379 -0.227094 -1.940761 5.03446 5.99202 4.44860 -0.527994 0.949207 -0.250259 3.39416 1.08846 6.78722 0.010221 -0.243453 0.017316 2.17581 2.14739 4.92663 -0.080125 -0.037187 -0.102272 6.60886 2.29454 3.26513 0.030139 -0.008279 -0.032369 7.01046 3.12308 5.55087 0.051153 -0.015503 0.068605 1.38851 5.24660 6.76066 0.202730 0.267633 -0.127127 3.45258 5.65689 8.10099 -0.013685 0.179215 -0.111356 3.27803 8.57268 4.14171 -0.040066 0.113531 0.048283 5.11203 6.82361 3.07307 -0.880189 -0.753923 1.340331 6.01891 6.69378 5.28809 0.275617 -0.053333 0.366172 3.12915 8.39556 4.85838 -0.002129 0.076790 -0.105756 ----------------------------------------------------------------------------------- total drift: -0.018436 -0.011391 -0.011955 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5617235828 eV energy without entropy= -90.5734996775 energy(sigma->0) = -90.56564895 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.984 0.005 4.224 2 1.241 2.948 0.005 4.194 3 1.237 2.974 0.005 4.216 4 1.239 2.887 0.004 4.130 5 0.675 0.974 0.321 1.971 6 0.673 0.957 0.303 1.934 7 0.671 0.892 0.247 1.810 8 0.662 0.887 0.259 1.807 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.150 14 0.151 0.001 0.000 0.152 15 0.157 0.001 0.000 0.159 16 0.138 0.000 0.000 0.139 17 0.155 0.001 0.000 0.155 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.15 15.51 1.15 25.81 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.271 User time (sec): 160.423 System time (sec): 0.848 Elapsed time (sec): 161.438 Maximum memory used (kb): 882148. Average memory used (kb): N/A Minor page faults: 131168 Major page faults: 0 Voluntary context switches: 3451