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 03:51:29 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 0.217 0.494- 5 1.64 6 1.65 2 0.567 0.452 0.400- 6 1.64 8 1.65 3 0.324 0.350 0.678- 7 1.64 5 1.65 4 0.373 0.579 0.543- 7 1.64 8 1.65 5 0.334 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.336 0.097 0.672- 5 1.48 10 0.219 0.213 0.489- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.658- 7 1.49 14 0.355 0.569 0.798- 7 1.49 15 0.320 0.900 0.423- 18 0.75 16 0.473 0.678 0.332- 8 1.48 17 0.614 0.665 0.534- 8 1.49 18 0.292 0.855 0.476- 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) 0.471524160 0.217137950 0.494355580 0.566890480 0.452484410 0.400182660 0.324093120 0.349949970 0.677973480 0.373498180 0.578907500 0.542695940 0.333877700 0.215354340 0.583014190 0.605249120 0.299017050 0.444456540 0.299060660 0.512310040 0.672742190 0.509523230 0.598146330 0.451614190 0.336195790 0.096663400 0.671908850 0.218602370 0.213058530 0.489135870 0.659607500 0.229086540 0.325275890 0.704225950 0.302871460 0.556261280 0.153738870 0.540628990 0.657733180 0.355090920 0.569125860 0.798452710 0.319941620 0.900053050 0.423201970 0.473144320 0.677925610 0.331809850 0.614267120 0.664674500 0.534265460 0.291555020 0.855122380 0.475977950 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) 0.47152416 0.21713795 0.49435558 0.56689048 0.45248441 0.40018266 0.32409312 0.34994997 0.67797348 0.37349818 0.57890750 0.54269594 0.33387770 0.21535434 0.58301419 0.60524912 0.29901705 0.44445654 0.29906066 0.51231004 0.67274219 0.50952323 0.59814633 0.45161419 0.33619579 0.09666340 0.67190885 0.21860237 0.21305853 0.48913587 0.65960750 0.22908654 0.32527589 0.70422595 0.30287146 0.55626128 0.15373887 0.54062899 0.65773318 0.35509092 0.56912586 0.79845271 0.31994162 0.90005305 0.42320197 0.47314432 0.67792561 0.33180985 0.61426712 0.66467450 0.53426546 0.29155502 0.85512238 0.47597795 position of ions in cartesian coordinates (Angst): 4.71524160 2.17137950 4.94355580 5.66890480 4.52484410 4.00182660 3.24093120 3.49949970 6.77973480 3.73498180 5.78907500 5.42695940 3.33877700 2.15354340 5.83014190 6.05249120 2.99017050 4.44456540 2.99060660 5.12310040 6.72742190 5.09523230 5.98146330 4.51614190 3.36195790 0.96663400 6.71908850 2.18602370 2.13058530 4.89135870 6.59607500 2.29086540 3.25275890 7.04225950 3.02871460 5.56261280 1.53738870 5.40628990 6.57733180 3.55090920 5.69125860 7.98452710 3.19941620 9.00053050 4.23201970 4.73144320 6.77925610 3.31809850 6.14267120 6.64674500 5.34265460 2.91555020 8.55122380 4.75977950 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4057 (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) : 0.3741342E+03 (-0.1428066E+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 = 1069.99436035 -Hartree energ DENC = -2861.57821790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05277244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01937110 eigenvalues EBANDS = -267.07894907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.13415491 eV energy without entropy = 374.11478380 energy(sigma->0) = 374.12769787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708412E+03 (-0.3580429E+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 = 1069.99436035 -Hartree energ DENC = -2861.57821790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05277244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145321 eigenvalues EBANDS = -637.90223367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29295241 eV energy without entropy = 3.29149920 energy(sigma->0) = 3.29246801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1000906E+03 (-0.9976101E+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 = 1069.99436035 -Hartree energ DENC = -2861.57821790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05277244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01465464 eigenvalues EBANDS = -738.00602950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79764198 eV energy without entropy = -96.81229662 energy(sigma->0) = -96.80252686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4459565E+01 (-0.4449215E+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 = 1069.99436035 -Hartree energ DENC = -2861.57821790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05277244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01851692 eigenvalues EBANDS = -742.46945702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25720722 eV energy without entropy = -101.27572415 energy(sigma->0) = -101.26337953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8681992E-01 (-0.8677976E-01) number of electron 49.9999974 magnetization augmentation part 2.7008670 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27728E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -2861.57821790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05277244 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01814095 eigenvalues EBANDS = -742.55590097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34402715 eV energy without entropy = -101.36216810 energy(sigma->0) = -101.35007413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8670141E+01 (-0.3099628E+01) number of electron 49.9999977 magnetization augmentation part 2.1317038 magnetization Broyden mixing: rms(total) = 0.11897E+01 rms(broyden)= 0.11894E+01 rms(prec ) = 0.13221E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -2963.61928216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89260059 PAW double counting = 3154.41237848 -3092.80411017 entropy T*S EENTRO = 0.01811707 eigenvalues EBANDS = -637.20310123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67388589 eV energy without entropy = -92.69200296 energy(sigma->0) = -92.67992491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8666852E+00 (-0.1727446E+00) number of electron 49.9999978 magnetization augmentation part 2.0459651 magnetization Broyden mixing: rms(total) = 0.47954E+00 rms(broyden)= 0.47948E+00 rms(prec ) = 0.58338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1129 1.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -2989.96105204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07054805 PAW double counting = 4866.23989983 -4804.75575182 entropy T*S EENTRO = 0.01596130 eigenvalues EBANDS = -612.04631760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80720074 eV energy without entropy = -91.82316204 energy(sigma->0) = -91.81252117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3761822E+00 (-0.5427845E-01) number of electron 49.9999978 magnetization augmentation part 2.0647781 magnetization Broyden mixing: rms(total) = 0.16299E+00 rms(broyden)= 0.16298E+00 rms(prec ) = 0.22199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1949 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3005.59469890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37476325 PAW double counting = 5634.17291981 -5572.70073215 entropy T*S EENTRO = 0.01454681 eigenvalues EBANDS = -597.32732894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43101857 eV energy without entropy = -91.44556538 energy(sigma->0) = -91.43586751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8180468E-01 (-0.1311652E-01) number of electron 49.9999978 magnetization augmentation part 2.0669032 magnetization Broyden mixing: rms(total) = 0.42368E-01 rms(broyden)= 0.42348E-01 rms(prec ) = 0.85319E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5770 2.4332 1.0959 1.0959 1.6831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3021.34882308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37910960 PAW double counting = 5935.59284969 -5874.17361395 entropy T*S EENTRO = 0.01452122 eigenvalues EBANDS = -582.44276890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34921389 eV energy without entropy = -91.36373511 energy(sigma->0) = -91.35405430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8388855E-02 (-0.4403687E-02) number of electron 49.9999978 magnetization augmentation part 2.0564613 magnetization Broyden mixing: rms(total) = 0.29825E-01 rms(broyden)= 0.29813E-01 rms(prec ) = 0.52881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6425 2.4733 2.4733 0.9489 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3031.15361976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76314957 PAW double counting = 5947.45862757 -5886.05416032 entropy T*S EENTRO = 0.01492380 eigenvalues EBANDS = -572.99925744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34082504 eV energy without entropy = -91.35574884 energy(sigma->0) = -91.34579964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4348110E-02 (-0.1174915E-02) number of electron 49.9999978 magnetization augmentation part 2.0632002 magnetization Broyden mixing: rms(total) = 0.13307E-01 rms(broyden)= 0.13299E-01 rms(prec ) = 0.29321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6501 2.7857 1.9194 1.9194 0.9523 1.1619 1.1619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3032.45163619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67749458 PAW double counting = 5869.69863478 -5808.24872365 entropy T*S EENTRO = 0.01486411 eigenvalues EBANDS = -571.66531832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34517315 eV energy without entropy = -91.36003726 energy(sigma->0) = -91.35012785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3131689E-02 (-0.2797495E-03) number of electron 49.9999978 magnetization augmentation part 2.0638497 magnetization Broyden mixing: rms(total) = 0.10933E-01 rms(broyden)= 0.10932E-01 rms(prec ) = 0.19281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7711 3.5693 2.5462 2.0077 0.9900 0.9900 1.1473 1.1473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3035.40323445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77213374 PAW double counting = 5884.43596030 -5822.98210923 entropy T*S EENTRO = 0.01481057 eigenvalues EBANDS = -568.81537730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34830484 eV energy without entropy = -91.36311541 energy(sigma->0) = -91.35324169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3599634E-02 (-0.1340453E-03) number of electron 49.9999978 magnetization augmentation part 2.0617200 magnetization Broyden mixing: rms(total) = 0.44056E-02 rms(broyden)= 0.44030E-02 rms(prec ) = 0.89641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 4.2178 2.5208 2.1576 1.4004 0.9474 1.0748 1.1719 1.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.02502387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78764534 PAW double counting = 5884.55048668 -5823.09713025 entropy T*S EENTRO = 0.01485423 eigenvalues EBANDS = -567.21224815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35190447 eV energy without entropy = -91.36675870 energy(sigma->0) = -91.35685588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3351231E-02 (-0.7001043E-04) number of electron 49.9999978 magnetization augmentation part 2.0611094 magnetization Broyden mixing: rms(total) = 0.34871E-02 rms(broyden)= 0.34846E-02 rms(prec ) = 0.57438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8921 5.3646 2.6433 2.3169 1.4539 0.9198 1.0912 1.0912 1.0739 1.0739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.66624281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79488070 PAW double counting = 5890.90524317 -5829.45337462 entropy T*S EENTRO = 0.01490120 eigenvalues EBANDS = -566.58017488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35525570 eV energy without entropy = -91.37015690 energy(sigma->0) = -91.36022277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1324544E-02 (-0.1367196E-04) number of electron 49.9999978 magnetization augmentation part 2.0606547 magnetization Broyden mixing: rms(total) = 0.34588E-02 rms(broyden)= 0.34584E-02 rms(prec ) = 0.48847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9564 6.0253 2.7517 2.3593 1.8876 1.2023 1.2023 0.9578 0.9578 1.1098 1.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.85902561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79913759 PAW double counting = 5892.71534018 -5831.26485467 entropy T*S EENTRO = 0.01487622 eigenvalues EBANDS = -566.39156550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35658024 eV energy without entropy = -91.37145647 energy(sigma->0) = -91.36153899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1430970E-02 (-0.3605219E-04) number of electron 49.9999978 magnetization augmentation part 2.0617861 magnetization Broyden mixing: rms(total) = 0.19699E-02 rms(broyden)= 0.19673E-02 rms(prec ) = 0.27830E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0025 6.8635 3.1715 2.5306 1.9796 1.1579 1.1579 1.1873 0.9577 0.9577 1.0321 1.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.72431069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78554476 PAW double counting = 5885.75731475 -5824.30402830 entropy T*S EENTRO = 0.01483948 eigenvalues EBANDS = -566.51688275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35801122 eV energy without entropy = -91.37285070 energy(sigma->0) = -91.36295771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3491058E-03 (-0.6053351E-05) number of electron 49.9999978 magnetization augmentation part 2.0618706 magnetization Broyden mixing: rms(total) = 0.12909E-02 rms(broyden)= 0.12906E-02 rms(prec ) = 0.17156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9702 7.0125 3.2562 2.4931 2.2501 1.4608 1.0481 1.0481 1.1177 1.1177 0.9707 0.9707 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.72349877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78503030 PAW double counting = 5886.89137462 -5825.43853000 entropy T*S EENTRO = 0.01485938 eigenvalues EBANDS = -566.51710739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35836032 eV energy without entropy = -91.37321970 energy(sigma->0) = -91.36331345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2509814E-03 (-0.4474272E-05) number of electron 49.9999978 magnetization augmentation part 2.0617936 magnetization Broyden mixing: rms(total) = 0.10490E-02 rms(broyden)= 0.10485E-02 rms(prec ) = 0.13157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0282 7.3323 4.0609 2.5778 2.4189 1.7695 1.1618 1.1618 1.0764 1.0764 0.9215 0.9215 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.68913739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78325193 PAW double counting = 5886.47584381 -5825.02290655 entropy T*S EENTRO = 0.01486624 eigenvalues EBANDS = -566.55004088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35861130 eV energy without entropy = -91.37347754 energy(sigma->0) = -91.36356672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9739058E-04 (-0.1207563E-05) number of electron 49.9999978 magnetization augmentation part 2.0615874 magnetization Broyden mixing: rms(total) = 0.50707E-03 rms(broyden)= 0.50685E-03 rms(prec ) = 0.66843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0142 7.5760 4.3029 2.6937 2.3838 1.8876 1.0022 1.0022 1.1492 1.1492 1.0819 1.0819 0.9709 0.9709 0.9462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.70865287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78484001 PAW double counting = 5887.70420187 -5826.25178263 entropy T*S EENTRO = 0.01486601 eigenvalues EBANDS = -566.53169262 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35870869 eV energy without entropy = -91.37357470 energy(sigma->0) = -91.36366403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3431723E-04 (-0.7476359E-06) number of electron 49.9999978 magnetization augmentation part 2.0614789 magnetization Broyden mixing: rms(total) = 0.18592E-03 rms(broyden)= 0.18541E-03 rms(prec ) = 0.27148E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0248 7.7630 4.5556 2.6659 2.6659 1.7505 1.7505 1.0050 1.0050 1.1500 1.1500 1.1039 1.1039 0.9231 0.9231 0.8565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.71345849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78539151 PAW double counting = 5887.78389389 -5826.33153356 entropy T*S EENTRO = 0.01486005 eigenvalues EBANDS = -566.52740795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35874301 eV energy without entropy = -91.37360306 energy(sigma->0) = -91.36369636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2406300E-04 (-0.5517426E-06) number of electron 49.9999978 magnetization augmentation part 2.0615168 magnetization Broyden mixing: rms(total) = 0.29014E-03 rms(broyden)= 0.29002E-03 rms(prec ) = 0.36361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0048 7.8755 4.7603 2.7321 2.7321 2.0609 1.7868 1.0012 1.0012 1.1573 1.1573 1.0520 1.0520 0.9579 0.9579 0.9183 0.8746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.70173669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78477100 PAW double counting = 5887.56100882 -5826.10852162 entropy T*S EENTRO = 0.01485754 eigenvalues EBANDS = -566.53865767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35876707 eV energy without entropy = -91.37362461 energy(sigma->0) = -91.36371959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3936294E-05 (-0.9244538E-07) number of electron 49.9999978 magnetization augmentation part 2.0615168 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.99436035 -Hartree energ DENC = -3037.70430930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78493079 PAW double counting = 5887.65320306 -5826.20074682 entropy T*S EENTRO = 0.01485872 eigenvalues EBANDS = -566.53621900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35877101 eV energy without entropy = -91.37362973 energy(sigma->0) = -91.36372392 -------------------------------------------------------------------------------------------------------- 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 -79.6891 2 -79.7182 3 -79.7003 4 -79.7481 5 -93.1251 6 -93.1491 7 -93.1432 8 -93.1825 9 -39.6978 10 -39.6543 11 -39.6903 12 -39.6342 13 -39.6682 14 -39.6812 15 -40.4367 16 -39.7191 17 -39.6776 18 -40.4415 E-fermi : -5.7247 XC(G=0): -2.5998 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3144 2.00000 2 -23.7921 2.00000 3 -23.7853 2.00000 4 -23.2389 2.00000 5 -14.2897 2.00000 6 -13.1068 2.00000 7 -12.9954 2.00000 8 -11.0581 2.00000 9 -10.2828 2.00000 10 -9.6577 2.00000 11 -9.3961 2.00000 12 -9.1726 2.00000 13 -9.1548 2.00000 14 -9.0391 2.00000 15 -8.7930 2.00000 16 -8.4912 2.00000 17 -8.1265 2.00000 18 -7.6733 2.00000 19 -7.6324 2.00000 20 -7.1625 2.00000 21 -6.9614 2.00000 22 -6.8516 2.00000 23 -6.2217 2.00247 24 -6.1697 2.00723 25 -5.8866 1.98484 26 0.1877 0.00000 27 0.3907 0.00000 28 0.5210 0.00000 29 0.5686 0.00000 30 0.7502 0.00000 31 1.2962 0.00000 32 1.4096 0.00000 33 1.5073 0.00000 34 1.5530 0.00000 35 1.7685 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3148 2.00000 2 -23.7925 2.00000 3 -23.7858 2.00000 4 -23.2394 2.00000 5 -14.2899 2.00000 6 -13.1073 2.00000 7 -12.9956 2.00000 8 -11.0587 2.00000 9 -10.2811 2.00000 10 -9.6599 2.00000 11 -9.3958 2.00000 12 -9.1735 2.00000 13 -9.1558 2.00000 14 -9.0395 2.00000 15 -8.7932 2.00000 16 -8.4917 2.00000 17 -8.1271 2.00000 18 -7.6738 2.00000 19 -7.6335 2.00000 20 -7.1637 2.00000 21 -6.9621 2.00000 22 -6.8526 2.00000 23 -6.2195 2.00260 24 -6.1690 2.00733 25 -5.8941 2.00229 26 0.3116 0.00000 27 0.3421 0.00000 28 0.5654 0.00000 29 0.6819 0.00000 30 0.7295 0.00000 31 0.9588 0.00000 32 1.4099 0.00000 33 1.5096 0.00000 34 1.6734 0.00000 35 1.7078 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 ----------------------------------------------------------------------------------------------- -.358E+02 0.183E+03 0.585E+02 0.370E+02 -.198E+03 -.665E+02 -.102E+01 0.155E+02 0.787E+01 0.578E-04 0.355E-03 0.369E-03 -.124E+03 -.446E+02 0.167E+03 0.127E+03 0.464E+02 -.186E+03 -.353E+01 -.166E+01 0.190E+02 0.227E-03 0.250E-03 -.596E-03 0.789E+02 0.585E+02 -.191E+03 -.758E+02 -.643E+02 0.211E+03 -.313E+01 0.575E+01 -.194E+02 -.713E-04 -.120E-04 0.772E-03 0.886E+02 -.156E+03 0.163E+02 -.101E+03 0.166E+03 -.245E+02 0.121E+02 -.936E+01 0.804E+01 -.375E-04 0.250E-03 0.663E-04 0.114E+03 0.140E+03 -.201E+02 -.116E+03 -.143E+03 0.197E+02 0.242E+01 0.237E+01 0.447E+00 -.115E-02 0.454E-03 0.120E-02 -.167E+03 0.801E+02 0.398E+02 0.170E+03 -.812E+02 -.397E+02 -.340E+01 0.104E+01 -.350E-01 0.906E-03 0.128E-02 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(eV) --------------------------------------------------- free energy TOTEN = -91.3587710094 eV energy without entropy= -91.3736297266 energy(sigma->0) = -91.36372392 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.218 2 1.236 2.972 0.005 4.213 3 1.237 2.969 0.005 4.212 4 1.235 2.976 0.005 4.215 5 0.673 0.957 0.306 1.936 6 0.671 0.954 0.305 1.930 7 0.673 0.958 0.308 1.939 8 0.672 0.951 0.302 1.925 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.914 User time (sec): 158.078 System time (sec): 0.836 Elapsed time (sec): 159.054 Maximum memory used (kb): 890920. Average memory used (kb): N/A Minor page faults: 175772 Major page faults: 0 Voluntary context switches: 2894