vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:29:23 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 0.224 0.485- 5 1.65 6 1.65 2 0.552 0.464 0.394- 8 1.65 6 1.65 3 0.331 0.363 0.671- 7 1.62 5 1.66 4 0.362 0.599 0.548- 7 1.68 8 1.72 5 0.333 0.228 0.576- 9 1.49 10 1.50 1 1.65 3 1.66 6 0.601 0.313 0.440- 12 1.50 11 1.51 1 1.65 2 1.65 7 0.292 0.521 0.680- 14 1.52 13 1.53 3 1.62 4 1.68 8 0.499 0.612 0.443- 17 1.47 16 1.51 2 1.65 4 1.72 9 0.333 0.109 0.666- 5 1.49 10 0.215 0.229 0.482- 5 1.50 11 0.666 0.237 0.327- 6 1.51 12 0.697 0.324 0.555- 6 1.50 13 0.140 0.520 0.695- 7 1.53 14 0.342 0.559 0.818- 7 1.52 15 0.339 0.813 0.414- 16 0.517 0.681 0.310- 8 1.51 17 0.596 0.677 0.533- 8 1.47 18 0.327 0.800 0.494- 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) 0.469787130 0.224021250 0.484716220 0.551546990 0.463935430 0.394178960 0.330778850 0.363280900 0.671485520 0.362339280 0.598574030 0.548381690 0.332615200 0.228117980 0.575741580 0.601158490 0.312751880 0.439554360 0.292367970 0.520841740 0.679547600 0.498535970 0.612292800 0.443483760 0.332505300 0.109340140 0.666084780 0.215472270 0.229026410 0.481850870 0.665603520 0.236792660 0.326713520 0.696684190 0.324248640 0.555230680 0.139807560 0.520207360 0.694553200 0.342209790 0.558897950 0.817547490 0.339259670 0.812699200 0.414361720 0.516845400 0.681070680 0.310455320 0.595605520 0.676893050 0.533094660 0.326963060 0.799525880 0.494076070 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) 0.46978713 0.22402125 0.48471622 0.55154699 0.46393543 0.39417896 0.33077885 0.36328090 0.67148552 0.36233928 0.59857403 0.54838169 0.33261520 0.22811798 0.57574158 0.60115849 0.31275188 0.43955436 0.29236797 0.52084174 0.67954760 0.49853597 0.61229280 0.44348376 0.33250530 0.10934014 0.66608478 0.21547227 0.22902641 0.48185087 0.66560352 0.23679266 0.32671352 0.69668419 0.32424864 0.55523068 0.13980756 0.52020736 0.69455320 0.34220979 0.55889795 0.81754749 0.33925967 0.81269920 0.41436172 0.51684540 0.68107068 0.31045532 0.59560552 0.67689305 0.53309466 0.32696306 0.79952588 0.49407607 position of ions in cartesian coordinates (Angst): 4.69787130 2.24021250 4.84716220 5.51546990 4.63935430 3.94178960 3.30778850 3.63280900 6.71485520 3.62339280 5.98574030 5.48381690 3.32615200 2.28117980 5.75741580 6.01158490 3.12751880 4.39554360 2.92367970 5.20841740 6.79547600 4.98535970 6.12292800 4.43483760 3.32505300 1.09340140 6.66084780 2.15472270 2.29026410 4.81850870 6.65603520 2.36792660 3.26713520 6.96684190 3.24248640 5.55230680 1.39807560 5.20207360 6.94553200 3.42209790 5.58897950 8.17547490 3.39259670 8.12699200 4.14361720 5.16845400 6.81070680 3.10455320 5.95605520 6.76893050 5.33094660 3.26963060 7.99525880 4.94076070 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1339 Maximum index for augmentation-charges 4063 (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) : 0.3682682E+03 (-0.1427679E+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 = 1066.87913116 -Hartree energ DENC = -2865.54424245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92044510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00592176 eigenvalues EBANDS = -265.70598451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.26824553 eV energy without entropy = 368.27416729 energy(sigma->0) = 368.27021945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3652306E+03 (-0.3524842E+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 = 1066.87913116 -Hartree energ DENC = -2865.54424245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92044510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00234664 eigenvalues EBANDS = -630.94480928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.03768916 eV energy without entropy = 3.03534252 energy(sigma->0) = 3.03690694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9836997E+02 (-0.9801034E+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 = 1066.87913116 -Hartree energ DENC = -2865.54424245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92044510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01392657 eigenvalues EBANDS = -729.32636053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.33228217 eV energy without entropy = -95.34620874 energy(sigma->0) = -95.33692436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4641874E+01 (-0.4628131E+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 = 1066.87913116 -Hartree energ DENC = -2865.54424245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92044510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01611433 eigenvalues EBANDS = -733.97042201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.97415589 eV energy without entropy = -99.99027022 energy(sigma->0) = -99.97952733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9435631E-01 (-0.9431722E-01) number of electron 49.9999996 magnetization augmentation part 2.6905157 magnetization Broyden mixing: rms(total) = 0.22108E+01 rms(broyden)= 0.22099E+01 rms(prec ) = 0.27191E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -2865.54424245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92044510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01590101 eigenvalues EBANDS = -734.06456500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.06851220 eV energy without entropy = -100.08441321 energy(sigma->0) = -100.07381254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8526874E+01 (-0.3079848E+01) number of electron 49.9999995 magnetization augmentation part 2.1150704 magnetization Broyden mixing: rms(total) = 0.11482E+01 rms(broyden)= 0.11478E+01 rms(prec ) = 0.12790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1649 1.1649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -2966.21945033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59736486 PAW double counting = 3074.16201944 -3012.49106723 entropy T*S EENTRO = 0.01841090 eigenvalues EBANDS = -630.12319824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54163824 eV energy without entropy = -91.56004915 energy(sigma->0) = -91.54777521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7915924E+00 (-0.1665274E+00) number of electron 49.9999995 magnetization augmentation part 2.0289095 magnetization Broyden mixing: rms(total) = 0.47409E+00 rms(broyden)= 0.47402E+00 rms(prec ) = 0.57894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2597 1.1276 1.3917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -2990.72565056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.58554383 PAW double counting = 4632.79748543 -4571.21325007 entropy T*S EENTRO = 0.01760806 eigenvalues EBANDS = -606.72606486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75004582 eV energy without entropy = -90.76765388 energy(sigma->0) = -90.75591517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3639023E+00 (-0.5587217E-01) number of electron 49.9999995 magnetization augmentation part 2.0505278 magnetization Broyden mixing: rms(total) = 0.16557E+00 rms(broyden)= 0.16556E+00 rms(prec ) = 0.22610E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 2.1637 1.1047 1.1047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3005.74179695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.80638422 PAW double counting = 5321.90003615 -5260.30717222 entropy T*S EENTRO = 0.01579342 eigenvalues EBANDS = -592.57367055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38614357 eV energy without entropy = -90.40193699 energy(sigma->0) = -90.39140804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8524164E-01 (-0.1289791E-01) number of electron 49.9999995 magnetization augmentation part 2.0500518 magnetization Broyden mixing: rms(total) = 0.43721E-01 rms(broyden)= 0.43700E-01 rms(prec ) = 0.86541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5079 2.3859 1.0770 1.0770 1.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3021.69485727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79706407 PAW double counting = 5592.82144754 -5531.28434448 entropy T*S EENTRO = 0.01556928 eigenvalues EBANDS = -577.47006342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30090193 eV energy without entropy = -90.31647120 energy(sigma->0) = -90.30609169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9608936E-02 (-0.3110715E-02) number of electron 49.9999995 magnetization augmentation part 2.0429332 magnetization Broyden mixing: rms(total) = 0.27728E-01 rms(broyden)= 0.27719E-01 rms(prec ) = 0.54356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6693 2.5203 2.5203 0.9800 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3029.78166531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12421861 PAW double counting = 5612.18013657 -5550.65392531 entropy T*S EENTRO = 0.01615285 eigenvalues EBANDS = -569.69049275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29129299 eV energy without entropy = -90.30744584 energy(sigma->0) = -90.29667727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4733173E-02 (-0.1328041E-02) number of electron 49.9999995 magnetization augmentation part 2.0502619 magnetization Broyden mixing: rms(total) = 0.19740E-01 rms(broyden)= 0.19730E-01 rms(prec ) = 0.34062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 2.4291 2.4291 0.9910 0.9910 1.1198 1.1198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3032.83932067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10061704 PAW double counting = 5530.96301605 -5469.39496347 entropy T*S EENTRO = 0.01672742 eigenvalues EBANDS = -566.65638489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29602616 eV energy without entropy = -90.31275358 energy(sigma->0) = -90.30160197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.7252203E-03 (-0.2928494E-03) number of electron 49.9999995 magnetization augmentation part 2.0463792 magnetization Broyden mixing: rms(total) = 0.10758E-01 rms(broyden)= 0.10755E-01 rms(prec ) = 0.23538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5953 2.8710 2.4432 0.9144 1.1049 1.1049 1.3645 1.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3034.59675907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18259372 PAW double counting = 5555.45619217 -5493.89623414 entropy T*S EENTRO = 0.01656083 eigenvalues EBANDS = -564.97338725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29675138 eV energy without entropy = -90.31331222 energy(sigma->0) = -90.30227166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.4953067E-02 (-0.4887995E-03) number of electron 49.9999995 magnetization augmentation part 2.0460407 magnetization Broyden mixing: rms(total) = 0.10409E-01 rms(broyden)= 0.10400E-01 rms(prec ) = 0.16231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6063 3.2966 2.2553 2.2553 1.1266 1.1266 0.9448 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3036.78154817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21204579 PAW double counting = 5552.12431828 -5490.55117951 entropy T*S EENTRO = 0.01623359 eigenvalues EBANDS = -562.83585677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30170445 eV energy without entropy = -90.31793804 energy(sigma->0) = -90.30711565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1200620E-02 (-0.7139197E-04) number of electron 49.9999995 magnetization augmentation part 2.0460440 magnetization Broyden mixing: rms(total) = 0.62517E-02 rms(broyden)= 0.62512E-02 rms(prec ) = 0.10340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 4.0114 2.6022 2.1607 1.1127 1.1127 0.9470 0.9470 1.0236 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3037.38166934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22233014 PAW double counting = 5553.87831949 -5492.30631801 entropy T*S EENTRO = 0.01644690 eigenvalues EBANDS = -562.24629660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30290507 eV energy without entropy = -90.31935197 energy(sigma->0) = -90.30838737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2570603E-02 (-0.1130467E-03) number of electron 49.9999995 magnetization augmentation part 2.0455700 magnetization Broyden mixing: rms(total) = 0.32382E-02 rms(broyden)= 0.32299E-02 rms(prec ) = 0.57454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8022 5.4404 2.7199 2.2325 1.5117 1.0885 1.0885 0.9443 0.9443 1.0260 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3037.84231488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22137232 PAW double counting = 5552.34850698 -5490.77781508 entropy T*S EENTRO = 0.01661094 eigenvalues EBANDS = -561.78611832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30547567 eV energy without entropy = -90.32208661 energy(sigma->0) = -90.31101265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1880952E-02 (-0.1887868E-04) number of electron 49.9999995 magnetization augmentation part 2.0454592 magnetization Broyden mixing: rms(total) = 0.27517E-02 rms(broyden)= 0.27515E-02 rms(prec ) = 0.40244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8667 6.2221 2.7652 2.4000 1.8930 1.0394 1.0394 1.0983 1.0983 0.9355 1.0214 1.0214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3038.06090545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22185766 PAW double counting = 5553.92531114 -5492.35549618 entropy T*S EENTRO = 0.01658003 eigenvalues EBANDS = -561.56898618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30735663 eV energy without entropy = -90.32393665 energy(sigma->0) = -90.31288330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1048461E-02 (-0.1610027E-04) number of electron 49.9999995 magnetization augmentation part 2.0457296 magnetization Broyden mixing: rms(total) = 0.90507E-03 rms(broyden)= 0.90295E-03 rms(prec ) = 0.16549E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9175 6.6782 2.8964 2.6358 1.8166 1.6984 1.0533 1.0533 1.1093 1.1093 0.9670 0.9961 0.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3038.07368514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21811013 PAW double counting = 5553.23093807 -5491.66116377 entropy T*S EENTRO = 0.01653382 eigenvalues EBANDS = -561.55342056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30840509 eV energy without entropy = -90.32493891 energy(sigma->0) = -90.31391636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.5304563E-03 (-0.6586700E-05) number of electron 49.9999995 magnetization augmentation part 2.0457549 magnetization Broyden mixing: rms(total) = 0.10884E-02 rms(broyden)= 0.10880E-02 rms(prec ) = 0.14162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9688 7.2630 3.7312 2.6100 2.1877 1.6164 1.0493 1.0493 1.0583 1.0583 1.0720 1.0720 0.9134 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3038.00076123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21480146 PAW double counting = 5553.35020520 -5491.78022678 entropy T*S EENTRO = 0.01651611 eigenvalues EBANDS = -561.62375267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30893554 eV energy without entropy = -90.32545166 energy(sigma->0) = -90.31444091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1057571E-03 (-0.6482740E-06) number of electron 49.9999995 magnetization augmentation part 2.0458192 magnetization Broyden mixing: rms(total) = 0.79309E-03 rms(broyden)= 0.79304E-03 rms(prec ) = 0.10001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0065 7.5948 4.1385 2.6598 2.2981 1.7536 1.0676 1.0676 1.2335 1.2335 1.0916 1.0916 0.9380 0.9615 0.9615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3037.98951448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21356675 PAW double counting = 5552.92359481 -5491.35343652 entropy T*S EENTRO = 0.01652738 eigenvalues EBANDS = -561.63406160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30904130 eV energy without entropy = -90.32556868 energy(sigma->0) = -90.31455043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.7412655E-04 (-0.1820893E-05) number of electron 49.9999995 magnetization augmentation part 2.0457864 magnetization Broyden mixing: rms(total) = 0.27680E-03 rms(broyden)= 0.27585E-03 rms(prec ) = 0.38009E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9501 7.6644 4.2800 2.5507 2.5507 1.6976 1.0678 1.0678 1.1744 1.1744 1.0334 1.0334 1.1459 1.0269 0.9234 0.8611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3037.98876419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21378263 PAW double counting = 5553.15331734 -5491.58312291 entropy T*S EENTRO = 0.01654383 eigenvalues EBANDS = -561.63515450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30911543 eV energy without entropy = -90.32565926 energy(sigma->0) = -90.31463004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2034854E-04 (-0.2568938E-06) number of electron 49.9999995 magnetization augmentation part 2.0457565 magnetization Broyden mixing: rms(total) = 0.21518E-03 rms(broyden)= 0.21513E-03 rms(prec ) = 0.28308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9998 7.8817 4.6625 2.7483 2.6819 1.8311 1.8311 1.0950 1.0950 1.0666 1.0666 1.1042 1.1042 0.9366 0.9366 0.9779 0.9779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3037.98831871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21383379 PAW double counting = 5553.15819959 -5491.58796237 entropy T*S EENTRO = 0.01654163 eigenvalues EBANDS = -561.63571206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30913577 eV energy without entropy = -90.32567741 energy(sigma->0) = -90.31464965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1488315E-04 (-0.2284269E-06) number of electron 49.9999995 magnetization augmentation part 2.0457310 magnetization Broyden mixing: rms(total) = 0.13557E-03 rms(broyden)= 0.13548E-03 rms(prec ) = 0.16695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9890 7.9072 4.9332 2.9496 2.4844 2.3356 1.6595 1.0824 1.0824 1.1776 1.1776 1.0858 1.0858 0.9508 0.9508 0.9173 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3037.99150670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21407100 PAW double counting = 5553.17253123 -5491.60231998 entropy T*S EENTRO = 0.01654107 eigenvalues EBANDS = -561.63274964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30915066 eV energy without entropy = -90.32569173 energy(sigma->0) = -90.31466435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2904942E-05 (-0.6285364E-07) number of electron 49.9999995 magnetization augmentation part 2.0457310 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.87913116 -Hartree energ DENC = -3037.99216379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21412927 PAW double counting = 5553.14937145 -5491.57918850 entropy T*S EENTRO = 0.01653897 eigenvalues EBANDS = -561.63212332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30915356 eV energy without entropy = -90.32569254 energy(sigma->0) = -90.31466655 -------------------------------------------------------------------------------------------------------- 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 -79.5819 2 -79.7029 3 -79.5968 4 -79.7096 5 -93.1272 6 -93.1685 7 -93.2627 8 -93.4830 9 -39.6421 10 -39.6209 11 -39.6510 12 -39.5478 13 -39.5440 14 -39.4998 15 -40.1818 16 -39.9172 17 -39.5848 18 -40.3289 E-fermi : -5.6392 XC(G=0): -2.6082 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1849 2.00000 2 -23.7279 2.00000 3 -23.5834 2.00000 4 -23.1012 2.00000 5 -14.1958 2.00000 6 -13.0338 2.00000 7 -12.9108 2.00000 8 -10.9887 2.00000 9 -10.3585 2.00000 10 -9.7850 2.00000 11 -9.5107 2.00000 12 -9.1561 2.00000 13 -9.1117 2.00000 14 -8.8527 2.00000 15 -8.4694 2.00000 16 -8.3818 2.00000 17 -8.0210 2.00000 18 -7.5308 2.00000 19 -7.4540 2.00000 20 -7.1085 2.00000 21 -6.7804 2.00000 22 -6.5869 2.00000 23 -6.1019 2.00512 24 -6.0665 2.01005 25 -5.7975 1.97570 26 -0.2519 0.00000 27 0.1707 0.00000 28 0.3796 0.00000 29 0.5968 0.00000 30 0.6201 0.00000 31 1.0880 0.00000 32 1.3221 0.00000 33 1.3756 0.00000 34 1.5193 0.00000 35 1.7162 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1853 2.00000 2 -23.7284 2.00000 3 -23.5839 2.00000 4 -23.1018 2.00000 5 -14.1960 2.00000 6 -13.0340 2.00000 7 -12.9113 2.00000 8 -10.9892 2.00000 9 -10.3572 2.00000 10 -9.7856 2.00000 11 -9.5121 2.00000 12 -9.1569 2.00000 13 -9.1123 2.00000 14 -8.8528 2.00000 15 -8.4698 2.00000 16 -8.3823 2.00000 17 -8.0214 2.00000 18 -7.5317 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-.103E+02 0.145E+02 0.919E+01 0.120E-03 -.758E-04 0.460E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69787 2.24021 4.84716 0.014591 0.003592 0.055646 5.51547 4.63935 3.94179 -0.006126 -0.412776 0.213913 3.30779 3.63281 6.71486 0.210953 -1.195682 -0.398770 3.62339 5.98574 5.48382 0.239235 -0.457804 -0.328639 3.32615 2.28118 5.75742 0.063572 0.172835 0.085299 6.01158 3.12752 4.39554 -0.052205 -0.143183 0.161256 2.92368 5.20842 6.79548 -0.116214 0.137248 0.256813 4.98536 6.12293 4.43484 0.067784 -0.480651 0.912697 3.32505 1.09340 6.66085 -0.026666 0.090953 -0.092258 2.15472 2.29026 4.81851 0.114194 0.003500 0.160994 6.65604 2.36793 3.26714 -0.187662 0.382535 0.125373 6.96684 3.24249 5.55231 -0.147403 0.043697 -0.168307 1.39808 5.20207 6.94553 0.572928 0.509906 -0.647064 3.42210 5.58898 8.17547 0.162010 0.394333 -0.624247 3.39260 8.12699 4.14362 -0.344923 0.131533 1.621974 5.16845 6.81071 3.10455 -1.055550 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2.935 0.004 4.173 5 0.671 0.945 0.297 1.913 6 0.669 0.941 0.295 1.906 7 0.665 0.930 0.295 1.890 8 0.667 0.910 0.272 1.850 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.151 11 0.150 0.001 0.000 0.150 12 0.150 0.001 0.000 0.151 13 0.146 0.001 0.000 0.147 14 0.149 0.001 0.000 0.149 15 0.148 0.001 0.000 0.149 16 0.147 0.001 0.000 0.148 17 0.155 0.001 0.000 0.156 18 0.144 0.001 0.000 0.145 -------------------------------------------------- tot 9.11 15.58 1.18 25.87 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.382 User time (sec): 159.411 System time (sec): 0.972 Elapsed time (sec): 160.482 Maximum memory used (kb): 886404. Average memory used (kb): N/A Minor page faults: 177821 Major page faults: 0 Voluntary context switches: 4127