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 02:29:52 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 0.470 0.229 0.489- 5 1.64 6 1.65 2 0.565 0.475 0.423- 6 1.62 8 1.63 3 0.320 0.354 0.674- 7 1.64 5 1.65 4 0.345 0.572 0.518- 7 1.66 8 1.71 5 0.329 0.225 0.573- 9 1.48 10 1.50 1 1.64 3 1.65 6 0.602 0.319 0.450- 11 1.49 12 1.49 2 1.62 1 1.65 7 0.291 0.516 0.664- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.492 0.620 0.445- 16 1.50 17 1.51 2 1.63 4 1.71 9 0.330 0.102 0.657- 5 1.48 10 0.214 0.223 0.477- 5 1.50 11 0.656 0.262 0.323- 6 1.49 12 0.702 0.319 0.561- 6 1.49 13 0.143 0.536 0.680- 7 1.50 14 0.365 0.581 0.776- 7 1.49 15 0.386 0.804 0.478- 16 0.481 0.678 0.308- 8 1.50 17 0.590 0.699 0.529- 8 1.51 18 0.329 0.758 0.506- 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) 0.470145520 0.228606460 0.488666320 0.564847460 0.475189360 0.423264710 0.319857640 0.354278170 0.673748550 0.344898410 0.571966800 0.518336280 0.329040690 0.224524430 0.572740110 0.602186360 0.319325340 0.449815470 0.290860960 0.515629160 0.664427640 0.491846130 0.619761170 0.445159920 0.330341680 0.102425470 0.657032970 0.214082560 0.223296280 0.476675920 0.656261630 0.262434210 0.323360970 0.701985960 0.318582150 0.561118040 0.143328590 0.535538830 0.680239220 0.364539130 0.581264580 0.775934450 0.385672250 0.803993010 0.478140150 0.480994600 0.678411880 0.307695450 0.589703930 0.698980920 0.528659250 0.329492600 0.758309680 0.506042580 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) 0.47014552 0.22860646 0.48866632 0.56484746 0.47518936 0.42326471 0.31985764 0.35427817 0.67374855 0.34489841 0.57196680 0.51833628 0.32904069 0.22452443 0.57274011 0.60218636 0.31932534 0.44981547 0.29086096 0.51562916 0.66442764 0.49184613 0.61976117 0.44515992 0.33034168 0.10242547 0.65703297 0.21408256 0.22329628 0.47667592 0.65626163 0.26243421 0.32336097 0.70198596 0.31858215 0.56111804 0.14332859 0.53553883 0.68023922 0.36453913 0.58126458 0.77593445 0.38567225 0.80399301 0.47814015 0.48099460 0.67841188 0.30769545 0.58970393 0.69898092 0.52865925 0.32949260 0.75830968 0.50604258 position of ions in cartesian coordinates (Angst): 4.70145520 2.28606460 4.88666320 5.64847460 4.75189360 4.23264710 3.19857640 3.54278170 6.73748550 3.44898410 5.71966800 5.18336280 3.29040690 2.24524430 5.72740110 6.02186360 3.19325340 4.49815470 2.90860960 5.15629160 6.64427640 4.91846130 6.19761170 4.45159920 3.30341680 1.02425470 6.57032970 2.14082560 2.23296280 4.76675920 6.56261630 2.62434210 3.23360970 7.01985960 3.18582150 5.61118040 1.43328590 5.35538830 6.80239220 3.64539130 5.81264580 7.75934450 3.85672250 8.03993010 4.78140150 4.80994600 6.78411880 3.07695450 5.89703930 6.98980920 5.28659250 3.29492600 7.58309680 5.06042580 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1351 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3744301E+03 (-0.1430501E+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 = 1147.95648813 -Hartree energ DENC = -2939.60200419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50667483 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00572403 eigenvalues EBANDS = -267.15010980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.43014294 eV energy without entropy = 374.43586696 energy(sigma->0) = 374.43205095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3706021E+03 (-0.3586787E+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 = 1147.95648813 -Hartree energ DENC = -2939.60200419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50667483 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00149255 eigenvalues EBANDS = -637.75945470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.82801461 eV energy without entropy = 3.82652206 energy(sigma->0) = 3.82751710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9942668E+02 (-0.9910700E+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 = 1147.95648813 -Hartree energ DENC = -2939.60200419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50667483 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01683811 eigenvalues EBANDS = -737.20147896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59866409 eV energy without entropy = -95.61550220 energy(sigma->0) = -95.60427679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4690345E+01 (-0.4677061E+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 = 1147.95648813 -Hartree energ DENC = -2939.60200419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50667483 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02264471 eigenvalues EBANDS = -741.89763057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28900910 eV energy without entropy = -100.31165381 energy(sigma->0) = -100.29655734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.9585463E-01 (-0.9581052E-01) number of electron 50.0000008 magnetization augmentation part 2.6957357 magnetization Broyden mixing: rms(total) = 0.22485E+01 rms(broyden)= 0.22476E+01 rms(prec ) = 0.27499E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -2939.60200419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50667483 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02225298 eigenvalues EBANDS = -741.99309347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38486373 eV energy without entropy = -100.40711671 energy(sigma->0) = -100.39228139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8529768E+01 (-0.3075873E+01) number of electron 50.0000009 magnetization augmentation part 2.1299355 magnetization Broyden mixing: rms(total) = 0.11725E+01 rms(broyden)= 0.11721E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1860 1.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3041.63589544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.19962037 PAW double counting = 3131.84495350 -3070.21665068 entropy T*S EENTRO = 0.02659171 eigenvalues EBANDS = -636.66535493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.85509614 eV energy without entropy = -91.88168785 energy(sigma->0) = -91.86396004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8001546E+00 (-0.1729632E+00) number of electron 50.0000009 magnetization augmentation part 2.0392203 magnetization Broyden mixing: rms(total) = 0.48022E+00 rms(broyden)= 0.48015E+00 rms(prec ) = 0.58505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.1321 1.4021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3068.57733656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.29617812 PAW double counting = 4804.89079541 -4743.38075954 entropy T*S EENTRO = 0.02332768 eigenvalues EBANDS = -610.89878598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05494154 eV energy without entropy = -91.07826923 energy(sigma->0) = -91.06271744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3758659E+00 (-0.5191981E-01) number of electron 50.0000009 magnetization augmentation part 2.0614656 magnetization Broyden mixing: rms(total) = 0.16782E+00 rms(broyden)= 0.16781E+00 rms(prec ) = 0.22972E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 2.1974 1.1079 1.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3083.98845263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51455304 PAW double counting = 5527.35628426 -5465.84334797 entropy T*S EENTRO = 0.01950307 eigenvalues EBANDS = -596.32925469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67907560 eV energy without entropy = -90.69857867 energy(sigma->0) = -90.68557663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9237166E-01 (-0.1339834E-01) number of electron 50.0000008 magnetization augmentation part 2.0624299 magnetization Broyden mixing: rms(total) = 0.42164E-01 rms(broyden)= 0.42142E-01 rms(prec ) = 0.87017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 2.4113 1.0907 1.0907 1.6400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3100.60059543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53936205 PAW double counting = 5833.63812157 -5772.18095858 entropy T*S EENTRO = 0.01698304 eigenvalues EBANDS = -580.59125592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58670395 eV energy without entropy = -90.60368698 energy(sigma->0) = -90.59236496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.9866188E-02 (-0.4308087E-02) number of electron 50.0000008 magnetization augmentation part 2.0530604 magnetization Broyden mixing: rms(total) = 0.29722E-01 rms(broyden)= 0.29710E-01 rms(prec ) = 0.54169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6540 2.5013 2.5013 0.9606 1.1533 1.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3110.18723387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90886007 PAW double counting = 5843.29876229 -5781.85164958 entropy T*S EENTRO = 0.01534265 eigenvalues EBANDS = -571.35255865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57683776 eV energy without entropy = -90.59218041 energy(sigma->0) = -90.58195198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4267929E-02 (-0.1201932E-02) number of electron 50.0000008 magnetization augmentation part 2.0599476 magnetization Broyden mixing: rms(total) = 0.15983E-01 rms(broyden)= 0.15975E-01 rms(prec ) = 0.31180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5934 2.6618 2.2302 1.4085 0.9589 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3112.05440977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83827920 PAW double counting = 5757.27180820 -5695.77800264 entropy T*S EENTRO = 0.01461633 eigenvalues EBANDS = -569.46503634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58110569 eV energy without entropy = -90.59572201 energy(sigma->0) = -90.58597779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2015629E-02 (-0.2236202E-03) number of electron 50.0000008 magnetization augmentation part 2.0594386 magnetization Broyden mixing: rms(total) = 0.11284E-01 rms(broyden)= 0.11283E-01 rms(prec ) = 0.21439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7295 3.3364 2.6201 1.7702 0.9689 1.1260 1.1425 1.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3114.53530487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92735811 PAW double counting = 5777.22712657 -5715.73419571 entropy T*S EENTRO = 0.01421105 eigenvalues EBANDS = -567.07395579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58312132 eV energy without entropy = -90.59733236 energy(sigma->0) = -90.58785833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) :-0.4388443E-02 (-0.2317142E-03) number of electron 50.0000008 magnetization augmentation part 2.0566977 magnetization Broyden mixing: rms(total) = 0.54324E-02 rms(broyden)= 0.54276E-02 rms(prec ) = 0.10413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7428 3.8690 2.5312 2.1816 0.9425 1.1132 1.1132 1.0958 1.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3116.55458380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95230196 PAW double counting = 5778.80220870 -5717.30667845 entropy T*S EENTRO = 0.01372882 eigenvalues EBANDS = -565.08612633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58750976 eV energy without entropy = -90.60123858 energy(sigma->0) = -90.59208603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2197783E-02 (-0.4522448E-04) number of electron 50.0000008 magnetization augmentation part 2.0571221 magnetization Broyden mixing: rms(total) = 0.38651E-02 rms(broyden)= 0.38645E-02 rms(prec ) = 0.71237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8267 4.7243 2.5248 2.5248 0.9288 1.0575 1.1971 1.1971 1.1428 1.1428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.08615362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96023712 PAW double counting = 5782.09594450 -5720.59878475 entropy T*S EENTRO = 0.01371540 eigenvalues EBANDS = -564.56630552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58970754 eV energy without entropy = -90.60342294 energy(sigma->0) = -90.59427934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2912303E-02 (-0.4593892E-04) number of electron 50.0000008 magnetization augmentation part 2.0565480 magnetization Broyden mixing: rms(total) = 0.33458E-02 rms(broyden)= 0.33446E-02 rms(prec ) = 0.49005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8843 5.7410 2.7084 2.4070 1.7002 1.1063 1.1063 0.9508 0.9508 1.0859 1.0859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.54190790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96824920 PAW double counting = 5786.29467175 -5724.80098775 entropy T*S EENTRO = 0.01380736 eigenvalues EBANDS = -564.11809184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59261984 eV energy without entropy = -90.60642721 energy(sigma->0) = -90.59722230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1047355E-02 (-0.1237763E-04) number of electron 50.0000008 magnetization augmentation part 2.0572546 magnetization Broyden mixing: rms(total) = 0.17637E-02 rms(broyden)= 0.17632E-02 rms(prec ) = 0.28592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9876 6.4477 3.2081 2.6154 1.9140 1.1629 1.1629 1.1545 1.1545 1.2030 0.8962 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.46525132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95717559 PAW double counting = 5781.80463961 -5720.30945301 entropy T*S EENTRO = 0.01378417 eigenvalues EBANDS = -564.18620155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59366720 eV energy without entropy = -90.60745137 energy(sigma->0) = -90.59826192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.9812201E-03 (-0.1725910E-04) number of electron 50.0000008 magnetization augmentation part 2.0577419 magnetization Broyden mixing: rms(total) = 0.17080E-02 rms(broyden)= 0.17067E-02 rms(prec ) = 0.22545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9327 6.6302 3.3218 2.6533 1.9943 1.5128 1.1550 1.1550 1.1298 1.1298 0.9335 0.8578 0.7188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.42742197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95245073 PAW double counting = 5781.73742962 -5720.24182441 entropy T*S EENTRO = 0.01371841 eigenvalues EBANDS = -564.22064013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59464842 eV energy without entropy = -90.60836683 energy(sigma->0) = -90.59922122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2199782E-03 (-0.4392230E-05) number of electron 50.0000008 magnetization augmentation part 2.0573764 magnetization Broyden mixing: rms(total) = 0.15918E-02 rms(broyden)= 0.15915E-02 rms(prec ) = 0.20097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8964 7.0979 3.3984 2.5701 2.1527 1.4225 1.1065 1.1065 1.1272 1.1272 0.9203 0.9203 0.8520 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.41844168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95257975 PAW double counting = 5782.24013021 -5720.74508908 entropy T*S EENTRO = 0.01371894 eigenvalues EBANDS = -564.22940587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59486840 eV energy without entropy = -90.60858734 energy(sigma->0) = -90.59944138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4646982E-04 (-0.1303860E-05) number of electron 50.0000008 magnetization augmentation part 2.0573840 magnetization Broyden mixing: rms(total) = 0.98685E-03 rms(broyden)= 0.98668E-03 rms(prec ) = 0.12660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9348 7.4721 3.7799 2.6029 2.3006 1.6244 1.1224 1.1224 1.0014 1.0014 0.9166 1.0983 1.0983 0.9731 0.9731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.40076438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95144671 PAW double counting = 5781.81369805 -5720.31849943 entropy T*S EENTRO = 0.01374552 eigenvalues EBANDS = -564.24618066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59491487 eV energy without entropy = -90.60866039 energy(sigma->0) = -90.59949671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.9732250E-04 (-0.4031538E-05) number of electron 50.0000008 magnetization augmentation part 2.0572324 magnetization Broyden mixing: rms(total) = 0.69938E-03 rms(broyden)= 0.69822E-03 rms(prec ) = 0.90603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9067 7.5861 4.0326 2.5076 2.5076 1.6875 1.0755 1.0755 1.1369 1.1369 1.1011 1.1011 1.0085 1.0085 0.8965 0.7384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.39752023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95179220 PAW double counting = 5782.16904786 -5720.67419183 entropy T*S EENTRO = 0.01378772 eigenvalues EBANDS = -564.24956724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59501219 eV energy without entropy = -90.60879992 energy(sigma->0) = -90.59960810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2821586E-04 (-0.5928578E-06) number of electron 50.0000008 magnetization augmentation part 2.0572722 magnetization Broyden mixing: rms(total) = 0.32357E-03 rms(broyden)= 0.32347E-03 rms(prec ) = 0.43317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9509 7.7700 4.6038 2.6881 2.6881 1.9126 1.5392 1.0545 1.0545 1.0579 1.0579 1.1069 1.1069 0.9145 0.9145 0.8726 0.8726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.39105141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95142421 PAW double counting = 5782.29249433 -5720.79747100 entropy T*S EENTRO = 0.01376653 eigenvalues EBANDS = -564.25584239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59504041 eV energy without entropy = -90.60880693 energy(sigma->0) = -90.59962925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2751151E-04 (-0.8369467E-06) number of electron 50.0000008 magnetization augmentation part 2.0573233 magnetization Broyden mixing: rms(total) = 0.25286E-03 rms(broyden)= 0.25247E-03 rms(prec ) = 0.31658E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8863 7.8063 4.7115 2.6729 2.6729 1.9908 1.0096 1.0096 1.4965 1.0973 1.0973 1.1094 1.1094 0.9327 0.9327 0.8871 0.8871 0.6446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.38933852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95149432 PAW double counting = 5782.30016072 -5720.80508699 entropy T*S EENTRO = 0.01375653 eigenvalues EBANDS = -564.25769330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59506792 eV energy without entropy = -90.60882445 energy(sigma->0) = -90.59965343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3381685E-05 (-0.9276848E-07) number of electron 50.0000008 magnetization augmentation part 2.0573233 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.95648813 -Hartree energ DENC = -3117.39290803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95168969 PAW double counting = 5782.26443684 -5720.76940468 entropy T*S EENTRO = 0.01375968 eigenvalues EBANDS = -564.25428413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59507130 eV energy without entropy = -90.60883098 energy(sigma->0) = -90.59965786 -------------------------------------------------------------------------------------------------------- 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 -79.5872 2 -79.5088 3 -79.6536 4 -79.6419 5 -93.0829 6 -92.9891 7 -93.1720 8 -93.3822 9 -39.6165 10 -39.6231 11 -39.5055 12 -39.4979 13 -39.7224 14 -39.7253 15 -40.8523 16 -39.8425 17 -39.7432 18 -41.1838 E-fermi : -5.6413 XC(G=0): -2.5623 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2533 2.00000 2 -23.7228 2.00000 3 -23.6482 2.00000 4 -23.0987 2.00000 5 -14.2401 2.00000 6 -13.0778 2.00000 7 -12.9256 2.00000 8 -11.2882 2.00000 9 -10.7459 2.00000 10 -9.7896 2.00000 11 -9.5673 2.00000 12 -9.2420 2.00000 13 -9.1953 2.00000 14 -8.6828 2.00000 15 -8.6200 2.00000 16 -8.3760 2.00000 17 -8.1337 2.00000 18 -7.5231 2.00000 19 -7.4219 2.00000 20 -7.0706 2.00000 21 -6.9776 2.00000 22 -6.3593 2.00000 23 -6.2560 2.00012 24 -6.0902 2.00671 25 -5.8059 1.99136 26 0.0502 0.00000 27 0.2086 0.00000 28 0.3771 0.00000 29 0.6602 0.00000 30 0.8917 0.00000 31 1.3620 0.00000 32 1.3880 0.00000 33 1.4308 0.00000 34 1.6024 0.00000 35 1.6752 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2537 2.00000 2 -23.7233 2.00000 3 -23.6487 2.00000 4 -23.0991 2.00000 5 -14.2402 2.00000 6 -13.0781 2.00000 7 -12.9261 2.00000 8 -11.2886 2.00000 9 -10.7461 2.00000 10 -9.7879 2.00000 11 -9.5691 2.00000 12 -9.2425 2.00000 13 -9.1974 2.00000 14 -8.6828 2.00000 15 -8.6195 2.00000 16 -8.3763 2.00000 17 -8.1343 2.00000 18 -7.5238 2.00000 19 -7.4233 2.00000 20 -7.0712 2.00000 21 -6.9790 2.00000 22 -6.3607 2.00000 23 -6.2569 2.00012 24 -6.0891 2.00685 25 -5.8096 1.99991 26 0.1926 0.00000 27 0.2096 0.00000 28 0.4274 0.00000 29 0.6935 0.00000 30 0.8266 0.00000 31 1.0521 0.00000 32 1.3591 0.00000 33 1.4252 0.00000 34 1.5826 0.00000 35 1.7322 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2538 2.00000 2 -23.7233 2.00000 3 -23.6486 2.00000 4 -23.0992 2.00000 5 -14.2384 2.00000 6 -13.0821 2.00000 7 -12.9282 2.00000 8 -11.2744 2.00000 9 -10.7423 2.00000 10 -9.8217 2.00000 11 -9.5667 2.00000 12 -9.2473 2.00000 13 -9.1998 2.00000 14 -8.6731 2.00000 15 -8.6138 2.00000 16 -8.3494 2.00000 17 -8.1484 2.00000 18 -7.5169 2.00000 19 -7.4197 2.00000 20 -7.0652 2.00000 21 -6.9788 2.00000 22 -6.3821 2.00000 23 -6.2559 2.00012 24 -6.0978 2.00579 25 -5.8038 1.98629 26 0.1491 0.00000 27 0.2877 0.00000 28 0.4156 0.00000 29 0.6185 0.00000 30 0.9340 0.00000 31 1.2413 0.00000 32 1.2582 0.00000 33 1.4585 0.00000 34 1.6830 0.00000 35 1.7238 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2538 2.00000 2 -23.7232 2.00000 3 -23.6487 2.00000 4 -23.0992 2.00000 5 -14.2402 2.00000 6 -13.0780 2.00000 7 -12.9260 2.00000 8 -11.2887 2.00000 9 -10.7463 2.00000 10 -9.7899 2.00000 11 -9.5680 2.00000 12 -9.2428 2.00000 13 -9.1960 2.00000 14 -8.6823 2.00000 15 -8.6205 2.00000 16 -8.3764 2.00000 17 -8.1345 2.00000 18 -7.5236 2.00000 19 -7.4226 2.00000 20 -7.0717 2.00000 21 -6.9770 2.00000 22 -6.3606 2.00000 23 -6.2579 2.00012 24 -6.0905 2.00667 25 -5.8071 1.99435 26 0.1288 0.00000 27 0.2050 0.00000 28 0.5076 0.00000 29 0.6596 0.00000 30 0.8109 0.00000 31 0.9017 0.00000 32 1.3371 0.00000 33 1.4766 0.00000 34 1.7384 0.00000 35 1.8845 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2538 2.00000 2 -23.7233 2.00000 3 -23.6486 2.00000 4 -23.0991 2.00000 5 -14.2385 2.00000 6 -13.0820 2.00000 7 -12.9283 2.00000 8 -11.2742 2.00000 9 -10.7419 2.00000 10 -9.8197 2.00000 11 -9.5681 2.00000 12 -9.2474 2.00000 13 -9.2015 2.00000 14 -8.6723 2.00000 15 -8.6133 2.00000 16 -8.3492 2.00000 17 -8.1486 2.00000 18 -7.5167 2.00000 19 -7.4203 2.00000 20 -7.0649 2.00000 21 -6.9795 2.00000 22 -6.3824 2.00000 23 -6.2561 2.00012 24 -6.0963 2.00596 25 -5.8068 1.99360 26 0.2554 0.00000 27 0.3441 0.00000 28 0.5218 0.00000 29 0.6397 0.00000 30 0.8876 0.00000 31 0.9640 0.00000 32 1.3158 0.00000 33 1.4142 0.00000 34 1.5231 0.00000 35 1.6830 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2538 2.00000 2 -23.7232 2.00000 3 -23.6487 2.00000 4 -23.0991 2.00000 5 -14.2385 2.00000 6 -13.0821 2.00000 7 -12.9282 2.00000 8 -11.2742 2.00000 9 -10.7423 2.00000 10 -9.8216 2.00000 11 -9.5669 2.00000 12 -9.2478 2.00000 13 -9.2000 2.00000 14 -8.6721 2.00000 15 -8.6138 2.00000 16 -8.3494 2.00000 17 -8.1488 2.00000 18 -7.5168 2.00000 19 -7.4195 2.00000 20 -7.0653 2.00000 21 -6.9777 2.00000 22 -6.3825 2.00000 23 -6.2569 2.00012 24 -6.0973 2.00584 25 -5.8045 1.98811 26 0.1735 0.00000 27 0.3466 0.00000 28 0.4344 0.00000 29 0.6923 0.00000 30 0.9275 0.00000 31 1.0536 0.00000 32 1.2637 0.00000 33 1.4175 0.00000 34 1.5522 0.00000 35 1.6404 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2537 2.00000 2 -23.7232 2.00000 3 -23.6487 2.00000 4 -23.0992 2.00000 5 -14.2403 2.00000 6 -13.0780 2.00000 7 -12.9261 2.00000 8 -11.2886 2.00000 9 -10.7460 2.00000 10 -9.7879 2.00000 11 -9.5692 2.00000 12 -9.2431 2.00000 13 -9.1974 2.00000 14 -8.6818 2.00000 15 -8.6194 2.00000 16 -8.3763 2.00000 17 -8.1347 2.00000 18 -7.5239 2.00000 19 -7.4233 2.00000 20 -7.0715 2.00000 21 -6.9779 2.00000 22 -6.3606 2.00000 23 -6.2582 2.00012 24 -6.0886 2.00692 25 -5.8101 2.00087 26 0.1582 0.00000 27 0.2332 0.00000 28 0.5840 0.00000 29 0.7827 0.00000 30 0.8526 0.00000 31 0.9680 0.00000 32 1.2093 0.00000 33 1.3517 0.00000 34 1.5206 0.00000 35 1.6507 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2534 2.00000 2 -23.7228 2.00000 3 -23.6483 2.00000 4 -23.0988 2.00000 5 -14.2383 2.00000 6 -13.0818 2.00000 7 -12.9281 2.00000 8 -11.2738 2.00000 9 -10.7415 2.00000 10 -9.8193 2.00000 11 -9.5679 2.00000 12 -9.2475 2.00000 13 -9.2013 2.00000 14 -8.6710 2.00000 15 -8.6128 2.00000 16 -8.3487 2.00000 17 -8.1486 2.00000 18 -7.5163 2.00000 19 -7.4196 2.00000 20 -7.0646 2.00000 21 -6.9780 2.00000 22 -6.3820 2.00000 23 -6.2565 2.00012 24 -6.0952 2.00609 25 -5.8069 1.99368 26 0.2164 0.00000 27 0.3697 0.00000 28 0.5635 0.00000 29 0.7191 0.00000 30 0.9759 0.00000 31 1.0776 0.00000 32 1.2247 0.00000 33 1.3240 0.00000 34 1.5140 0.00000 35 1.6649 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.664 -16.741 -0.040 -0.022 0.005 0.051 0.028 -0.007 -16.741 20.541 0.052 0.028 -0.007 -0.065 -0.036 0.009 -0.040 0.052 -10.230 0.012 -0.042 12.634 -0.016 0.056 -0.022 0.028 0.012 -10.226 0.057 -0.016 12.629 -0.076 0.005 -0.007 -0.042 0.057 -10.327 0.056 -0.076 12.764 0.051 -0.065 12.634 -0.016 0.056 -15.522 0.022 -0.075 0.028 -0.036 -0.016 12.629 -0.076 0.022 -15.514 0.102 -0.007 0.009 0.056 -0.076 12.764 -0.075 0.102 -15.696 total augmentation occupancy for first ion, spin component: 1 3.008 0.572 0.141 0.076 -0.019 0.057 0.031 -0.008 0.572 0.139 0.132 0.071 -0.017 0.026 0.014 -0.003 0.141 0.132 2.268 -0.028 0.081 0.282 -0.017 0.057 0.076 0.071 -0.028 2.283 -0.115 -0.017 0.280 -0.078 -0.019 -0.017 0.081 -0.115 2.461 0.057 -0.079 0.415 0.057 0.026 0.282 -0.017 0.057 0.039 -0.005 0.016 0.031 0.014 -0.017 0.280 -0.079 -0.005 0.040 -0.022 -0.008 -0.003 0.057 -0.078 0.415 0.016 -0.022 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 206.99281 1279.86519 -338.90362 -70.02615 -102.91576 -692.79682 Hartree 900.16203 1705.96020 511.27179 -57.34008 -71.54247 -459.23513 E(xc) -204.40774 -203.77868 -204.91643 -0.06124 -0.08813 -0.62042 Local -1683.58503 -3543.53366 -763.94939 128.36832 171.11041 1131.01946 n-local 13.86341 14.54102 15.04782 1.01086 0.07416 0.74614 augment 7.60527 6.92208 7.97155 -0.19048 0.09695 0.60719 Kinetic 746.60313 733.36991 761.50452 -4.52154 3.55526 21.00256 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2330604 0.8791139 -4.4406918 -2.7603197 0.2904274 0.7229780 in kB -8.3842908 1.4084963 -7.1147758 -4.4225216 0.4653162 1.1583389 external PRESSURE = -4.6968567 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.423E+02 0.193E+03 0.699E+02 0.446E+02 -.210E+03 -.790E+02 -.216E+01 0.166E+02 0.903E+01 -.403E-03 -.623E-03 0.130E-04 -.156E+03 -.505E+02 0.124E+03 0.163E+03 0.535E+02 -.134E+03 -.676E+01 -.310E+01 0.951E+01 0.166E-03 0.531E-03 -.411E-03 0.747E+02 0.685E+02 -.205E+03 -.706E+02 -.750E+02 0.226E+03 -.419E+01 0.634E+01 -.211E+02 -.346E-03 0.405E-03 -.904E-04 0.134E+03 -.115E+03 0.595E+02 -.148E+03 0.115E+03 -.747E+02 0.146E+02 -.885E+00 0.153E+02 -.645E-03 0.147E-03 0.170E-04 0.117E+03 0.148E+03 -.751E+01 -.119E+03 -.150E+03 0.761E+01 0.204E+01 0.229E+01 -.965E-01 -.277E-03 -.467E-03 -.140E-03 -.170E+03 0.815E+02 0.398E+02 0.174E+03 -.818E+02 -.403E+02 -.320E+01 0.139E+00 0.451E+00 -.929E-04 0.714E-03 -.202E-03 0.104E+03 -.953E+02 -.138E+03 -.104E+03 0.963E+02 0.141E+03 0.862E+00 -.103E+01 -.291E+01 -.173E-03 0.713E-03 -.870E-04 -.583E+02 -.166E+03 0.623E+02 0.637E+02 0.167E+03 -.644E+02 -.559E+01 -.882E+00 0.244E+01 -.685E-04 -.444E-03 -.423E-05 0.967E+01 0.427E+02 -.280E+02 -.967E+01 -.454E+02 0.298E+02 -.446E-01 0.263E+01 -.183E+01 -.550E-04 -.153E-03 0.321E-04 0.446E+02 0.172E+02 0.280E+02 -.468E+02 -.172E+02 -.299E+02 0.239E+01 0.450E-01 0.200E+01 -.513E-04 -.284E-04 -.125E-04 -.299E+02 0.229E+02 0.417E+02 0.311E+02 -.241E+02 -.443E+02 -.114E+01 0.121E+01 0.272E+01 0.499E-04 -.275E-04 -.118E-03 -.454E+02 0.928E+01 -.287E+02 0.474E+02 -.942E+01 0.310E+02 -.209E+01 -.258E-01 -.231E+01 0.948E-04 0.440E-04 0.850E-04 0.499E+02 -.141E+02 -.170E+02 -.528E+02 0.146E+02 0.172E+02 0.309E+01 -.372E+00 -.383E+00 -.348E-04 0.496E-04 0.758E-04 -.105E+02 -.264E+02 -.479E+02 0.121E+02 0.278E+02 0.503E+02 -.156E+01 -.138E+01 -.239E+01 -.423E-04 0.111E-03 0.625E-04 -.616E+01 -.411E+02 0.111E+02 0.884E+01 0.447E+02 -.125E+02 -.323E+01 -.301E+01 0.164E+01 -.438E-04 0.509E-04 0.459E-04 -.263E+01 -.281E+02 0.472E+02 0.214E+01 0.293E+02 -.498E+02 0.126E+00 -.119E+01 0.292E+01 -.545E-05 0.548E-04 -.915E-04 -.368E+02 -.349E+02 -.185E+02 0.383E+02 0.364E+02 0.202E+02 -.207E+01 -.155E+01 -.163E+01 -.117E-04 0.491E-04 0.356E-04 0.310E+02 -.301E+02 -.442E+01 -.342E+02 0.283E+02 0.585E+01 0.365E+01 0.274E+01 -.177E+01 -.343E-04 -.220E-05 0.682E-04 ----------------------------------------------------------------------------------------------- 0.523E+01 -.186E+02 -.115E+02 0.639E-13 -.924E-13 0.711E-14 -.523E+01 0.186E+02 0.115E+02 -.197E-02 0.112E-02 -.721E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70146 2.28606 4.88666 0.073075 0.086231 -0.035534 5.64847 4.75189 4.23265 0.256514 -0.107217 -0.287315 3.19858 3.54278 6.73749 -0.061631 -0.165938 0.030512 3.44898 5.71967 5.18336 0.470281 -0.058697 0.010387 3.29041 2.24524 5.72740 0.092466 -0.086118 0.005879 6.02186 3.19325 4.49815 0.091922 -0.202980 -0.032654 2.90861 5.15629 6.64428 0.025560 -0.065816 -0.079963 4.91846 6.19761 4.45160 -0.200270 -0.761452 0.326971 3.30342 1.02425 6.57033 -0.040013 -0.030206 0.025981 2.14083 2.23296 4.76676 0.124232 0.052681 0.076300 6.56262 2.62434 3.23361 0.038716 -0.017665 0.071532 7.01986 3.18582 5.61118 -0.070423 -0.170390 -0.033679 1.43329 5.35539 6.80239 0.165549 0.132029 -0.229977 3.64539 5.81265 7.75934 0.032457 0.032768 -0.032644 3.85672 8.03993 4.78140 -0.545221 0.524416 0.188948 4.80995 6.78412 3.07695 -0.363200 -0.026541 0.336497 5.89704 6.98981 5.28659 -0.552464 -0.054130 0.004437 3.29493 7.58310 5.06043 0.462449 0.919026 -0.345678 ----------------------------------------------------------------------------------- total drift: -0.001052 -0.010504 0.020059 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5950712995 eV energy without entropy= -90.6088309828 energy(sigma->0) = -90.59965786 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.972 0.005 4.213 2 1.232 2.995 0.004 4.232 3 1.239 2.969 0.006 4.214 4 1.239 2.949 0.005 4.194 5 0.672 0.955 0.304 1.932 6 0.670 0.957 0.314 1.941 7 0.673 0.954 0.301 1.928 8 0.669 0.918 0.286 1.873 9 0.153 0.001 0.000 0.153 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 0.151 0.001 0.000 0.151 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.150 0.001 0.000 0.151 17 0.149 0.001 0.000 0.149 18 0.149 0.002 0.000 0.151 -------------------------------------------------- tot 9.15 15.68 1.22 26.05 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 161.651 User time (sec): 160.751 System time (sec): 0.900 Elapsed time (sec): 161.997 Maximum memory used (kb): 898812. Average memory used (kb): N/A Minor page faults: 169598 Major page faults: 0 Voluntary context switches: 5124