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 04:13:58 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 0.466 0.249 0.487- 6 1.64 5 1.64 2 0.539 0.497 0.412- 6 1.64 8 1.65 3 0.300 0.353 0.676- 5 1.63 7 1.65 4 0.296 0.592 0.570- 18 0.97 7 1.65 5 0.326 0.231 0.572- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.590 0.345 0.443- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.257 0.510 0.707- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.555 0.661 0.399- 15 1.47 17 1.49 16 1.49 2 1.65 9 0.338 0.107 0.652- 5 1.49 10 0.215 0.219 0.472- 5 1.49 11 0.649 0.290 0.318- 6 1.49 12 0.692 0.344 0.553- 6 1.50 13 0.111 0.518 0.738- 7 1.49 14 0.342 0.554 0.820- 7 1.49 15 0.428 0.733 0.417- 8 1.47 16 0.607 0.692 0.262- 8 1.49 17 0.650 0.710 0.502- 8 1.49 18 0.249 0.668 0.533- 4 0.97 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) 0.465662350 0.248567110 0.487159180 0.539026960 0.497453280 0.412070010 0.299873090 0.353231570 0.676443480 0.296007590 0.591994290 0.569535940 0.325884870 0.230945280 0.571617360 0.590142130 0.345028750 0.442732120 0.256661850 0.509549900 0.706850590 0.555188760 0.661015720 0.398911220 0.338329570 0.106540020 0.652032280 0.215395870 0.219487690 0.471696350 0.648894720 0.289548180 0.317721310 0.692127590 0.344214590 0.552513380 0.111038420 0.518189400 0.737575220 0.342069270 0.554449390 0.819808150 0.428039010 0.732687570 0.417417930 0.606817930 0.691574850 0.262039790 0.650086340 0.710345360 0.502268680 0.248839730 0.667694920 0.532665050 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) 0.46566235 0.24856711 0.48715918 0.53902696 0.49745328 0.41207001 0.29987309 0.35323157 0.67644348 0.29600759 0.59199429 0.56953594 0.32588487 0.23094528 0.57161736 0.59014213 0.34502875 0.44273212 0.25666185 0.50954990 0.70685059 0.55518876 0.66101572 0.39891122 0.33832957 0.10654002 0.65203228 0.21539587 0.21948769 0.47169635 0.64889472 0.28954818 0.31772131 0.69212759 0.34421459 0.55251338 0.11103842 0.51818940 0.73757522 0.34206927 0.55444939 0.81980815 0.42803901 0.73268757 0.41741793 0.60681793 0.69157485 0.26203979 0.65008634 0.71034536 0.50226868 0.24883973 0.66769492 0.53266505 position of ions in cartesian coordinates (Angst): 4.65662350 2.48567110 4.87159180 5.39026960 4.97453280 4.12070010 2.99873090 3.53231570 6.76443480 2.96007590 5.91994290 5.69535940 3.25884870 2.30945280 5.71617360 5.90142130 3.45028750 4.42732120 2.56661850 5.09549900 7.06850590 5.55188760 6.61015720 3.98911220 3.38329570 1.06540020 6.52032280 2.15395870 2.19487690 4.71696350 6.48894720 2.89548180 3.17721310 6.92127590 3.44214590 5.52513380 1.11038420 5.18189400 7.37575220 3.42069270 5.54449390 8.19808150 4.28039010 7.32687570 4.17417930 6.06817930 6.91574850 2.62039790 6.50086340 7.10345360 5.02268680 2.48839730 6.67694920 5.32665050 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1347 Maximum index for augmentation-charges 4064 (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 : 640 total energy-change (2. order) : 0.3637276E+03 (-0.1435571E+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 = 953.98694077 -Hartree energ DENC = -2747.34319902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94208074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00063605 eigenvalues EBANDS = -275.58365594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.72762059 eV energy without entropy = 363.72698454 energy(sigma->0) = 363.72740857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630209E+03 (-0.3501394E+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 = 953.98694077 -Hartree energ DENC = -2747.34319902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94208074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00512620 eigenvalues EBANDS = -638.60908436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.70668231 eV energy without entropy = 0.70155611 energy(sigma->0) = 0.70497358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9662740E+02 (-0.9631847E+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 = 953.98694077 -Hartree energ DENC = -2747.34319902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94208074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01877735 eigenvalues EBANDS = -735.25013985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.92072202 eV energy without entropy = -95.93949938 energy(sigma->0) = -95.92698114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4297323E+01 (-0.4287466E+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 = 953.98694077 -Hartree energ DENC = -2747.34319902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94208074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02365331 eigenvalues EBANDS = -739.55233902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21804523 eV energy without entropy = -100.24169855 energy(sigma->0) = -100.22592967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8206594E-01 (-0.8203241E-01) number of electron 50.0000043 magnetization augmentation part 2.6862208 magnetization Broyden mixing: rms(total) = 0.22323E+01 rms(broyden)= 0.22313E+01 rms(prec ) = 0.27463E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2747.34319902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94208074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02327317 eigenvalues EBANDS = -739.63402482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30011118 eV energy without entropy = -100.32338435 energy(sigma->0) = -100.30786890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8701421E+01 (-0.3097860E+01) number of electron 50.0000040 magnetization augmentation part 2.1235831 magnetization Broyden mixing: rms(total) = 0.11629E+01 rms(broyden)= 0.11625E+01 rms(prec ) = 0.13002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 1.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2851.57613091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68220969 PAW double counting = 3112.78975863 -3051.22818324 entropy T*S EENTRO = 0.02823447 eigenvalues EBANDS = -631.91667124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59869065 eV energy without entropy = -91.62692511 energy(sigma->0) = -91.60810213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8610580E+00 (-0.1789427E+00) number of electron 50.0000039 magnetization augmentation part 2.0373981 magnetization Broyden mixing: rms(total) = 0.48401E+00 rms(broyden)= 0.48395E+00 rms(prec ) = 0.59384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1351 1.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2878.86471837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79968318 PAW double counting = 4737.42785906 -4675.99337673 entropy T*S EENTRO = 0.02687153 eigenvalues EBANDS = -605.75604325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73763262 eV energy without entropy = -90.76450415 energy(sigma->0) = -90.74658980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4091522E+00 (-0.5671103E-01) number of electron 50.0000038 magnetization augmentation part 2.0589827 magnetization Broyden mixing: rms(total) = 0.16223E+00 rms(broyden)= 0.16221E+00 rms(prec ) = 0.22849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 2.1716 1.1056 1.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2894.99840636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08283039 PAW double counting = 5480.22042460 -5418.79755511 entropy T*S EENTRO = 0.02708467 eigenvalues EBANDS = -590.48495060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32848045 eV energy without entropy = -90.35556513 energy(sigma->0) = -90.33750868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9479680E-01 (-0.1332414E-01) number of electron 50.0000038 magnetization augmentation part 2.0627995 magnetization Broyden mixing: rms(total) = 0.43812E-01 rms(broyden)= 0.43789E-01 rms(prec ) = 0.92211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 2.3644 1.1183 1.1183 1.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2911.23384673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08332999 PAW double counting = 5766.77510310 -5705.40600450 entropy T*S EENTRO = 0.02706794 eigenvalues EBANDS = -575.10142543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23368365 eV energy without entropy = -90.26075160 energy(sigma->0) = -90.24270630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9030880E-02 (-0.4894812E-02) number of electron 50.0000038 magnetization augmentation part 2.0517724 magnetization Broyden mixing: rms(total) = 0.34551E-01 rms(broyden)= 0.34535E-01 rms(prec ) = 0.60926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5539 2.2558 2.2558 0.9444 1.1566 1.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2920.20898468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45747361 PAW double counting = 5806.88880410 -5745.53518308 entropy T*S EENTRO = 0.02720634 eigenvalues EBANDS = -566.47606102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22465277 eV energy without entropy = -90.25185912 energy(sigma->0) = -90.23372155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.5191480E-02 (-0.1174716E-02) number of electron 50.0000038 magnetization augmentation part 2.0581402 magnetization Broyden mixing: rms(total) = 0.14969E-01 rms(broyden)= 0.14956E-01 rms(prec ) = 0.35460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 2.4593 2.4593 1.1517 1.1517 0.9533 0.9533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2921.62691324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38878350 PAW double counting = 5738.03928064 -5676.64128354 entropy T*S EENTRO = 0.02685473 eigenvalues EBANDS = -565.03865831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22984425 eV energy without entropy = -90.25669899 energy(sigma->0) = -90.23879583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1784369E-02 (-0.3980016E-03) number of electron 50.0000038 magnetization augmentation part 2.0579694 magnetization Broyden mixing: rms(total) = 0.13551E-01 rms(broyden)= 0.13550E-01 rms(prec ) = 0.25827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 2.7722 2.6188 1.1697 1.1697 0.9444 1.0184 1.0184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2924.41514268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48147590 PAW double counting = 5746.34809959 -5684.94661074 entropy T*S EENTRO = 0.02703472 eigenvalues EBANDS = -562.34857737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23162862 eV energy without entropy = -90.25866334 energy(sigma->0) = -90.24064019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3499384E-02 (-0.2979364E-03) number of electron 50.0000038 magnetization augmentation part 2.0553583 magnetization Broyden mixing: rms(total) = 0.76036E-02 rms(broyden)= 0.75956E-02 rms(prec ) = 0.15416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6635 3.4143 2.3890 2.3890 1.1454 1.1454 0.9533 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2926.10993011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51051603 PAW double counting = 5741.96958717 -5680.56471151 entropy T*S EENTRO = 0.02716835 eigenvalues EBANDS = -560.68984989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23512801 eV energy without entropy = -90.26229636 energy(sigma->0) = -90.24418412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.4027833E-02 (-0.1010526E-03) number of electron 50.0000038 magnetization augmentation part 2.0548059 magnetization Broyden mixing: rms(total) = 0.55312E-02 rms(broyden)= 0.55302E-02 rms(prec ) = 0.90775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8005 4.8353 2.6320 2.3296 1.1950 1.1950 1.1204 0.9328 0.9820 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.53076760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54249540 PAW double counting = 5749.12764683 -5687.71968250 entropy T*S EENTRO = 0.02714068 eigenvalues EBANDS = -559.30808061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23915584 eV energy without entropy = -90.26629652 energy(sigma->0) = -90.24820273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2389819E-02 (-0.4466384E-04) number of electron 50.0000038 magnetization augmentation part 2.0551420 magnetization Broyden mixing: rms(total) = 0.23177E-02 rms(broyden)= 0.23160E-02 rms(prec ) = 0.45097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8561 5.6382 2.6972 2.1886 1.8024 1.1663 1.1663 0.9523 0.9743 0.9877 0.9877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.77934586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53208889 PAW double counting = 5740.14997181 -5678.74186242 entropy T*S EENTRO = 0.02711733 eigenvalues EBANDS = -559.05160737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24154566 eV energy without entropy = -90.26866299 energy(sigma->0) = -90.25058477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.1688509E-02 (-0.2345505E-04) number of electron 50.0000038 magnetization augmentation part 2.0557854 magnetization Broyden mixing: rms(total) = 0.21038E-02 rms(broyden)= 0.21027E-02 rms(prec ) = 0.32601E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9068 6.1684 2.9697 2.3307 2.0701 1.0071 1.0071 1.2177 1.2177 1.1083 0.9389 0.9389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.68418005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51984382 PAW double counting = 5739.11685292 -5677.70751554 entropy T*S EENTRO = 0.02710161 eigenvalues EBANDS = -559.13742888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24323417 eV energy without entropy = -90.27033578 energy(sigma->0) = -90.25226804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.8045272E-03 (-0.9684279E-05) number of electron 50.0000038 magnetization augmentation part 2.0559311 magnetization Broyden mixing: rms(total) = 0.14291E-02 rms(broyden)= 0.14288E-02 rms(prec ) = 0.19838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8961 6.4156 3.1230 2.5132 2.1474 1.4314 1.0152 1.0152 1.1124 1.1124 0.9290 0.9693 0.9693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.70999380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51846024 PAW double counting = 5741.16615075 -5679.75710872 entropy T*S EENTRO = 0.02711061 eigenvalues EBANDS = -559.11074974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24403870 eV energy without entropy = -90.27114931 energy(sigma->0) = -90.25307557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2190796E-03 (-0.4689650E-05) number of electron 50.0000038 magnetization augmentation part 2.0554693 magnetization Broyden mixing: rms(total) = 0.68896E-03 rms(broyden)= 0.68779E-03 rms(prec ) = 0.10238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 6.9808 3.7151 2.5784 2.2457 1.2642 0.9347 1.0488 1.1429 1.1429 1.0882 1.0882 1.0255 1.0255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.76143264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52131149 PAW double counting = 5743.01211751 -5681.60397353 entropy T*S EENTRO = 0.02711936 eigenvalues EBANDS = -559.06149192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24425778 eV energy without entropy = -90.27137713 energy(sigma->0) = -90.25329756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 446 total energy-change (2. order) :-0.1253764E-03 (-0.1199723E-05) number of electron 50.0000038 magnetization augmentation part 2.0554307 magnetization Broyden mixing: rms(total) = 0.34255E-03 rms(broyden)= 0.34235E-03 rms(prec ) = 0.53895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9844 7.4651 4.1542 2.6038 2.3504 1.6514 1.2202 1.2202 1.1423 0.9933 0.9534 1.0494 1.0494 0.9640 0.9640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.75833531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52087178 PAW double counting = 5742.83293806 -5681.42478865 entropy T*S EENTRO = 0.02711667 eigenvalues EBANDS = -559.06427767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24438315 eV energy without entropy = -90.27149982 energy(sigma->0) = -90.25342204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.7874985E-04 (-0.1000437E-05) number of electron 50.0000038 magnetization augmentation part 2.0554051 magnetization Broyden mixing: rms(total) = 0.29616E-03 rms(broyden)= 0.29604E-03 rms(prec ) = 0.40464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0073 7.5771 4.6083 2.6523 2.5112 2.0686 1.1857 1.1857 0.9983 0.9983 1.1648 1.1648 1.0957 0.9116 0.9934 0.9934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.75234073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52085920 PAW double counting = 5742.62129252 -5681.21316023 entropy T*S EENTRO = 0.02711645 eigenvalues EBANDS = -559.07032107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24446190 eV energy without entropy = -90.27157836 energy(sigma->0) = -90.25350072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 476 total energy-change (2. order) :-0.3196529E-04 (-0.3728724E-06) number of electron 50.0000038 magnetization augmentation part 2.0554262 magnetization Broyden mixing: rms(total) = 0.18166E-03 rms(broyden)= 0.18162E-03 rms(prec ) = 0.23274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0058 7.7308 4.6992 2.7211 2.2609 2.2609 1.6377 1.1516 1.1516 1.0034 1.0034 1.1906 1.1906 1.0810 1.0810 0.9644 0.9644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.74148320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52044724 PAW double counting = 5742.27710132 -5680.86882453 entropy T*S EENTRO = 0.02711746 eigenvalues EBANDS = -559.08094413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24449387 eV energy without entropy = -90.27161133 energy(sigma->0) = -90.25353302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1042248E-04 (-0.2510338E-06) number of electron 50.0000038 magnetization augmentation part 2.0554848 magnetization Broyden mixing: rms(total) = 0.17374E-03 rms(broyden)= 0.17365E-03 rms(prec ) = 0.22040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9903 7.8043 4.8717 2.7797 2.7797 2.1862 1.7069 1.2148 1.2148 1.0087 1.0087 1.1296 1.1296 1.1089 0.9393 0.9393 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.73834781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52025776 PAW double counting = 5741.91587585 -5680.50752228 entropy T*S EENTRO = 0.02711711 eigenvalues EBANDS = -559.08397688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24450429 eV energy without entropy = -90.27162140 energy(sigma->0) = -90.25354333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1730141E-05 (-0.6955088E-07) number of electron 50.0000038 magnetization augmentation part 2.0554848 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.98694077 -Hartree energ DENC = -2927.73784765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52021461 PAW double counting = 5741.80299280 -5680.39463283 entropy T*S EENTRO = 0.02711601 eigenvalues EBANDS = -559.08444092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24450602 eV energy without entropy = -90.27162203 energy(sigma->0) = -90.25354469 -------------------------------------------------------------------------------------------------------- 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 -79.6762 2 -79.5901 3 -79.5386 4 -79.5223 5 -93.0417 6 -93.0861 7 -92.9299 8 -92.6301 9 -39.5759 10 -39.5773 11 -39.6062 12 -39.6183 13 -39.5310 14 -39.3868 15 -39.7036 16 -39.5284 17 -39.5969 18 -44.0018 E-fermi : -5.6851 XC(G=0): -2.6523 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1614 2.00000 2 -23.9120 2.00000 3 -23.5532 2.00000 4 -23.2560 2.00000 5 -14.0870 2.00000 6 -13.4235 2.00000 7 -12.6161 2.00000 8 -11.5044 2.00000 9 -10.4423 2.00000 10 -9.8449 2.00000 11 -9.3375 2.00000 12 -9.2567 2.00000 13 -8.8036 2.00000 14 -8.7233 2.00000 15 -8.3501 2.00000 16 -8.0723 2.00000 17 -7.8195 2.00000 18 -7.2092 2.00000 19 -7.1768 2.00000 20 -6.9947 2.00000 21 -6.6974 2.00000 22 -6.3811 2.00001 23 -6.1606 2.00393 24 -5.9182 2.06975 25 -5.8264 1.92444 26 -0.0446 0.00000 27 0.2017 0.00000 28 0.5034 0.00000 29 0.6551 0.00000 30 0.9553 0.00000 31 1.1809 0.00000 32 1.4070 0.00000 33 1.5249 0.00000 34 1.6040 0.00000 35 1.7821 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1619 2.00000 2 -23.9125 2.00000 3 -23.5536 2.00000 4 -23.2565 2.00000 5 -14.0872 2.00000 6 -13.4238 2.00000 7 -12.6165 2.00000 8 -11.5052 2.00000 9 -10.4412 2.00000 10 -9.8455 2.00000 11 -9.3408 2.00000 12 -9.2566 2.00000 13 -8.8032 2.00000 14 -8.7226 2.00000 15 -8.3505 2.00000 16 -8.0735 2.00000 17 -7.8203 2.00000 18 -7.2094 2.00000 19 -7.1775 2.00000 20 -6.9968 2.00000 21 -6.6979 2.00000 22 -6.3831 2.00001 23 -6.1614 2.00386 24 -5.9155 2.06913 25 -5.8310 1.93973 26 0.1345 0.00000 27 0.2672 0.00000 28 0.4981 0.00000 29 0.5850 0.00000 30 0.8732 0.00000 31 1.0160 0.00000 32 1.3149 0.00000 33 1.4203 0.00000 34 1.6142 0.00000 35 1.7233 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1618 2.00000 2 -23.9124 2.00000 3 -23.5536 2.00000 4 -23.2566 2.00000 5 -14.0867 2.00000 6 -13.4238 2.00000 7 -12.6181 2.00000 8 -11.5051 2.00000 9 -10.4375 2.00000 10 -9.8477 2.00000 11 -9.3406 2.00000 12 -9.2600 2.00000 13 -8.8035 2.00000 14 -8.7183 2.00000 15 -8.3516 2.00000 16 -8.0746 2.00000 17 -7.8233 2.00000 18 -7.2082 2.00000 19 -7.1773 2.00000 20 -6.9959 2.00000 21 -6.6976 2.00000 22 -6.3780 2.00001 23 -6.1641 2.00365 24 -5.9198 2.07005 25 -5.8231 1.91283 26 0.0180 0.00000 27 0.2627 0.00000 28 0.4670 0.00000 29 0.6993 0.00000 30 0.9293 0.00000 31 1.0490 0.00000 32 1.1598 0.00000 33 1.5665 0.00000 34 1.6910 0.00000 35 1.7554 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1619 2.00000 2 -23.9125 2.00000 3 -23.5536 2.00000 4 -23.2566 2.00000 5 -14.0873 2.00000 6 -13.4238 2.00000 7 -12.6165 2.00000 8 -11.5051 2.00000 9 -10.4422 2.00000 10 -9.8455 2.00000 11 -9.3378 2.00000 12 -9.2576 2.00000 13 -8.8038 2.00000 14 -8.7237 2.00000 15 -8.3499 2.00000 16 -8.0742 2.00000 17 -7.8198 2.00000 18 -7.2097 2.00000 19 -7.1776 2.00000 20 -6.9957 2.00000 21 -6.6981 2.00000 22 -6.3812 2.00001 23 -6.1617 2.00384 24 -5.9188 2.06987 25 -5.8277 1.92869 26 0.0160 0.00000 27 0.2210 0.00000 28 0.5518 0.00000 29 0.6924 0.00000 30 0.7520 0.00000 31 1.2658 0.00000 32 1.3366 0.00000 33 1.4603 0.00000 34 1.5797 0.00000 35 1.6841 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1617 2.00000 2 -23.9125 2.00000 3 -23.5536 2.00000 4 -23.2566 2.00000 5 -14.0867 2.00000 6 -13.4238 2.00000 7 -12.6180 2.00000 8 -11.5052 2.00000 9 -10.4360 2.00000 10 -9.8479 2.00000 11 -9.3434 2.00000 12 -9.2594 2.00000 13 -8.8027 2.00000 14 -8.7169 2.00000 15 -8.3514 2.00000 16 -8.0750 2.00000 17 -7.8236 2.00000 18 -7.2077 2.00000 19 -7.1773 2.00000 20 -6.9971 2.00000 21 -6.6974 2.00000 22 -6.3794 2.00001 23 -6.1642 2.00364 24 -5.9164 2.06936 25 -5.8267 1.92546 26 0.1953 0.00000 27 0.3075 0.00000 28 0.5409 0.00000 29 0.5842 0.00000 30 0.8127 0.00000 31 1.0718 0.00000 32 1.1889 0.00000 33 1.3771 0.00000 34 1.4477 0.00000 35 1.7160 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1618 2.00000 2 -23.9124 2.00000 3 -23.5535 2.00000 4 -23.2567 2.00000 5 -14.0867 2.00000 6 -13.4237 2.00000 7 -12.6181 2.00000 8 -11.5051 2.00000 9 -10.4371 2.00000 10 -9.8479 2.00000 11 -9.3405 2.00000 12 -9.2605 2.00000 13 -8.8032 2.00000 14 -8.7180 2.00000 15 -8.3509 2.00000 16 -8.0758 2.00000 17 -7.8232 2.00000 18 -7.2078 2.00000 19 -7.1771 2.00000 20 -6.9959 2.00000 21 -6.6974 2.00000 22 -6.3775 2.00001 23 -6.1648 2.00360 24 -5.9196 2.07002 25 -5.8238 1.91511 26 0.0394 0.00000 27 0.2865 0.00000 28 0.5380 0.00000 29 0.7081 0.00000 30 0.8859 0.00000 31 0.9941 0.00000 32 1.3334 0.00000 33 1.4624 0.00000 34 1.5236 0.00000 35 1.6226 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1619 2.00000 2 -23.9125 2.00000 3 -23.5534 2.00000 4 -23.2566 2.00000 5 -14.0873 2.00000 6 -13.4238 2.00000 7 -12.6165 2.00000 8 -11.5052 2.00000 9 -10.4408 2.00000 10 -9.8456 2.00000 11 -9.3406 2.00000 12 -9.2570 2.00000 13 -8.8029 2.00000 14 -8.7223 2.00000 15 -8.3500 2.00000 16 -8.0746 2.00000 17 -7.8202 2.00000 18 -7.2089 2.00000 19 -7.1775 2.00000 20 -6.9970 2.00000 21 -6.6977 2.00000 22 -6.3825 2.00001 23 -6.1618 2.00384 24 -5.9154 2.06909 25 -5.8316 1.94136 26 0.1262 0.00000 27 0.3071 0.00000 28 0.5598 0.00000 29 0.7019 0.00000 30 0.8839 0.00000 31 0.9924 0.00000 32 1.2356 0.00000 33 1.3628 0.00000 34 1.5121 0.00000 35 1.6496 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1614 2.00000 2 -23.9120 2.00000 3 -23.5532 2.00000 4 -23.2562 2.00000 5 -14.0865 2.00000 6 -13.4235 2.00000 7 -12.6178 2.00000 8 -11.5048 2.00000 9 -10.4355 2.00000 10 -9.8478 2.00000 11 -9.3430 2.00000 12 -9.2595 2.00000 13 -8.8020 2.00000 14 -8.7164 2.00000 15 -8.3505 2.00000 16 -8.0758 2.00000 17 -7.8230 2.00000 18 -7.2066 2.00000 19 -7.1765 2.00000 20 -6.9967 2.00000 21 -6.6965 2.00000 22 -6.3783 2.00001 23 -6.1644 2.00363 24 -5.9157 2.06918 25 -5.8268 1.92586 26 0.1789 0.00000 27 0.3360 0.00000 28 0.5927 0.00000 29 0.6111 0.00000 30 0.8937 0.00000 31 1.1105 0.00000 32 1.2021 0.00000 33 1.3513 0.00000 34 1.4713 0.00000 35 1.6152 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.678 -16.759 -0.039 -0.019 0.006 0.049 0.024 -0.008 -16.759 20.565 0.049 0.024 -0.008 -0.062 -0.030 0.010 -0.039 0.049 -10.252 0.019 -0.049 12.665 -0.026 0.066 -0.019 0.024 0.019 -10.247 0.059 -0.026 12.658 -0.079 0.006 -0.008 -0.049 0.059 -10.336 0.066 -0.079 12.777 0.049 -0.062 12.665 -0.026 0.066 -15.564 0.034 -0.089 0.024 -0.030 -0.026 12.658 -0.079 0.034 -15.554 0.107 -0.008 0.010 0.066 -0.079 12.777 -0.089 0.107 -15.714 total augmentation occupancy for first ion, spin component: 1 3.017 0.576 0.135 0.064 -0.021 0.054 0.026 -0.009 0.576 0.140 0.126 0.060 -0.020 0.024 0.012 -0.004 0.135 0.126 2.285 -0.041 0.101 0.290 -0.026 0.068 0.064 0.060 -0.041 2.281 -0.120 -0.026 0.283 -0.082 -0.021 -0.020 0.101 -0.120 2.458 0.068 -0.082 0.405 0.054 0.024 0.290 -0.026 0.068 0.041 -0.008 0.019 0.026 0.012 -0.026 0.283 -0.082 -0.008 0.041 -0.023 -0.009 -0.004 0.068 -0.082 0.405 0.019 -0.023 0.075 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 113.14327 1083.65841 -242.81686 -36.59560 -145.68386 -635.78907 Hartree 868.61288 1484.71938 574.41771 -17.77021 -84.55256 -464.23595 E(xc) -204.42322 -203.46428 -204.52761 -0.08151 -0.23999 -0.35210 Local -1569.94131 -3113.49768 -923.36632 45.89573 219.32227 1090.29588 n-local 15.74601 15.26516 16.64330 -0.76314 0.10458 0.43126 augment 7.94231 6.29705 7.92823 0.66091 0.58536 0.22356 Kinetic 759.19401 716.22976 761.27845 8.91428 10.35544 8.82259 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1929924 -3.2591382 -2.9100396 0.2604606 -0.1087621 -0.6038290 in kB -3.5135627 -5.2217174 -4.6623995 0.4173041 -0.1742562 -0.9674412 external PRESSURE = -4.4658932 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.480E+02 0.176E+03 0.649E+02 0.505E+02 -.191E+03 -.726E+02 -.252E+01 0.159E+02 0.766E+01 -.205E-04 -.253E-03 0.603E-04 -.532E+02 -.516E+02 0.100E+03 0.397E+02 0.497E+02 -.104E+03 0.135E+02 0.187E+01 0.372E+01 0.326E-03 0.407E-04 0.906E-04 0.656E+02 0.793E+02 -.164E+03 -.620E+02 -.848E+02 0.180E+03 -.372E+01 0.563E+01 -.152E+02 -.196E-03 -.169E-03 -.115E-03 0.532E+02 -.130E+03 0.373E+02 -.248E+02 0.114E+03 -.490E+02 -.285E+02 0.162E+02 0.118E+02 -.315E-04 0.614E-04 0.302E-03 0.966E+02 0.150E+03 0.213E+01 -.988E+02 -.152E+03 -.218E+01 0.223E+01 0.263E+01 -.952E-03 -.428E-03 -.484E-03 0.277E-04 -.162E+03 0.634E+02 0.392E+02 0.166E+03 -.645E+02 -.397E+02 -.363E+01 0.121E+01 0.453E+00 0.568E-03 -.127E-03 -.103E-03 0.903E+02 -.689E+02 -.154E+03 -.914E+02 0.710E+02 0.156E+03 0.126E+01 -.233E+01 -.238E+01 -.124E-03 0.281E-03 0.138E-03 -.527E+02 -.144E+03 0.492E+02 0.536E+02 0.148E+03 -.496E+02 -.633E+00 -.442E+01 0.316E+00 0.314E-04 0.462E-03 0.158E-04 0.466E+01 0.444E+02 -.255E+02 -.439E+01 -.471E+02 0.272E+02 -.276E+00 0.265E+01 -.173E+01 -.349E-04 -.399E-04 -.253E-04 0.416E+02 0.194E+02 0.297E+02 -.439E+02 -.195E+02 -.318E+02 0.229E+01 0.248E+00 0.210E+01 -.110E-04 -.458E-04 0.221E-04 -.298E+02 0.220E+02 0.404E+02 0.311E+02 -.233E+02 -.431E+02 -.125E+01 0.117E+01 0.266E+01 0.368E-04 -.540E-04 0.149E-04 -.441E+02 0.756E+01 -.274E+02 0.461E+02 -.752E+01 0.296E+02 -.211E+01 0.416E-01 -.226E+01 0.383E-04 -.350E-04 -.269E-04 0.465E+02 -.856E+01 -.219E+02 -.496E+02 0.873E+01 0.226E+02 0.307E+01 -.166E+00 -.652E+00 0.252E-05 -.618E-05 0.824E-05 -.148E+02 -.199E+02 -.463E+02 0.165E+02 0.209E+02 0.487E+02 -.186E+01 -.955E+00 -.242E+01 -.209E-04 0.224E-04 -.337E-05 0.179E+02 -.368E+02 0.119E+02 -.208E+02 0.384E+02 -.116E+02 0.274E+01 -.156E+01 -.445E+00 0.500E-04 0.607E-04 0.624E-05 -.179E+02 -.199E+02 0.386E+02 0.190E+02 0.205E+02 -.414E+02 -.105E+01 -.630E+00 0.283E+01 -.170E-04 0.568E-04 0.377E-04 -.319E+02 -.262E+02 -.203E+02 0.340E+02 0.272E+02 0.225E+02 -.197E+01 -.104E+01 -.217E+01 -.556E-04 0.366E-04 -.373E-04 0.567E+02 -.848E+02 0.378E+02 -.608E+02 0.915E+02 -.411E+02 0.395E+01 -.663E+01 0.343E+01 0.237E-05 0.592E-04 0.148E-04 ----------------------------------------------------------------------------------------------- 0.184E+02 -.298E+02 -.775E+01 -.355E-13 0.284E-13 -.568E-13 -.184E+02 0.298E+02 0.774E+01 0.115E-03 -.134E-03 0.427E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65662 2.48567 4.87159 -0.001267 0.071093 0.002195 5.39027 4.97453 4.12070 0.038218 -0.042088 0.017611 2.99873 3.53232 6.76443 -0.122929 0.122101 0.135998 2.96008 5.91994 5.69536 -0.005059 -0.034048 0.064374 3.25885 2.30945 5.71617 -0.039727 -0.125402 -0.055021 5.90142 3.45029 4.42732 0.129297 0.143353 -0.053173 2.56662 5.09550 7.06851 0.134977 -0.188631 -0.170472 5.55189 6.61016 3.98911 0.280344 -0.175075 -0.109448 3.38330 1.06540 6.52032 -0.009573 -0.031464 0.001509 2.15396 2.19488 4.71696 0.003514 0.056881 0.067845 6.48895 2.89548 3.17721 -0.038244 -0.047397 -0.001616 6.92128 3.44215 5.52513 -0.089315 0.085106 -0.043700 1.11038 5.18189 7.37575 0.019728 0.008902 0.002128 3.42069 5.54449 8.19808 -0.078636 0.016625 0.042436 4.28039 7.32688 4.17418 -0.222729 0.089417 -0.111993 6.06818 6.91575 2.62040 0.055460 0.004567 0.029061 6.50086 7.10345 5.02269 0.119407 0.024842 0.045951 2.48840 6.67695 5.32665 -0.173468 0.021217 0.136313 ----------------------------------------------------------------------------------- total drift: 0.014928 0.008221 -0.007662 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2445060195 eV energy without entropy= -90.2716220284 energy(sigma->0) = -90.25354469 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.977 0.005 4.217 2 1.231 2.979 0.004 4.214 3 1.233 2.981 0.005 4.219 4 1.240 2.964 0.010 4.214 5 0.670 0.958 0.312 1.940 6 0.668 0.956 0.312 1.936 7 0.673 0.956 0.299 1.928 8 0.686 0.980 0.205 1.872 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.154 0.001 0.000 0.155 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.76 1.15 26.07 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.715 User time (sec): 159.919 System time (sec): 0.796 Elapsed time (sec): 160.773 Maximum memory used (kb): 882648. Average memory used (kb): N/A Minor page faults: 141889 Major page faults: 0 Voluntary context switches: 2439