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 08:46:50 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 0.457 0.266 0.489- 6 1.63 5 1.64 2 0.533 0.493 0.366- 6 1.64 8 1.65 3 0.311 0.356 0.699- 5 1.64 7 1.65 4 0.257 0.610 0.607- 18 0.96 7 1.66 5 0.327 0.241 0.584- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.584 0.350 0.428- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.243 0.503 0.733- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.563 0.655 0.357- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.345 0.110 0.653- 5 1.48 10 0.205 0.239 0.498- 5 1.49 11 0.642 0.268 0.318- 6 1.48 12 0.682 0.376 0.537- 6 1.49 13 0.097 0.486 0.750- 7 1.48 14 0.311 0.553 0.855- 7 1.49 15 0.437 0.722 0.311- 8 1.49 16 0.674 0.682 0.261- 8 1.49 17 0.602 0.708 0.491- 8 1.50 18 0.340 0.656 0.594- 4 0.96 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) 0.457345310 0.266200120 0.489240290 0.532987710 0.492730160 0.365697690 0.311280120 0.356181810 0.699266280 0.256873230 0.609850620 0.607276710 0.326527720 0.240507590 0.584044940 0.583848140 0.349596140 0.427892080 0.242932670 0.502534470 0.733070150 0.562749860 0.654743620 0.356582210 0.345438790 0.110406530 0.653091080 0.205446420 0.238861100 0.497877930 0.641694930 0.268097880 0.318277810 0.682205080 0.376398250 0.536595870 0.096834290 0.485802380 0.749777370 0.310968780 0.553467370 0.855169040 0.437230730 0.721528190 0.311118020 0.673773550 0.682036110 0.260772780 0.601590740 0.707959220 0.491030340 0.340358270 0.655616600 0.594277260 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) 0.45734531 0.26620012 0.48924029 0.53298771 0.49273016 0.36569769 0.31128012 0.35618181 0.69926628 0.25687323 0.60985062 0.60727671 0.32652772 0.24050759 0.58404494 0.58384814 0.34959614 0.42789208 0.24293267 0.50253447 0.73307015 0.56274986 0.65474362 0.35658221 0.34543879 0.11040653 0.65309108 0.20544642 0.23886110 0.49787793 0.64169493 0.26809788 0.31827781 0.68220508 0.37639825 0.53659587 0.09683429 0.48580238 0.74977737 0.31096878 0.55346737 0.85516904 0.43723073 0.72152819 0.31111802 0.67377355 0.68203611 0.26077278 0.60159074 0.70795922 0.49103034 0.34035827 0.65561660 0.59427726 position of ions in cartesian coordinates (Angst): 4.57345310 2.66200120 4.89240290 5.32987710 4.92730160 3.65697690 3.11280120 3.56181810 6.99266280 2.56873230 6.09850620 6.07276710 3.26527720 2.40507590 5.84044940 5.83848140 3.49596140 4.27892080 2.42932670 5.02534470 7.33070150 5.62749860 6.54743620 3.56582210 3.45438790 1.10406530 6.53091080 2.05446420 2.38861100 4.97877930 6.41694930 2.68097880 3.18277810 6.82205080 3.76398250 5.36595870 0.96834290 4.85802380 7.49777370 3.10968780 5.53467370 8.55169040 4.37230730 7.21528190 3.11118020 6.73773550 6.82036110 2.60772780 6.01590740 7.07959220 4.91030340 3.40358270 6.55616600 5.94277260 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1342 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3662772E+03 (-0.1429976E+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 = 834.57955527 -Hartree energ DENC = -2628.67940836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82790310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00543185 eigenvalues EBANDS = -272.17023638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.27719977 eV energy without entropy = 366.28263162 energy(sigma->0) = 366.27901039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3655344E+03 (-0.3548564E+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 = 834.57955527 -Hartree energ DENC = -2628.67940836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82790310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00185780 eigenvalues EBANDS = -637.71190440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.74282140 eV energy without entropy = 0.74096360 energy(sigma->0) = 0.74220214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.9635508E+02 (-0.9602505E+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 = 834.57955527 -Hartree energ DENC = -2628.67940836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82790310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02158830 eigenvalues EBANDS = -734.08671235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.61225605 eV energy without entropy = -95.63384435 energy(sigma->0) = -95.61945215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4655298E+01 (-0.4645342E+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 = 834.57955527 -Hartree energ DENC = -2628.67940836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82790310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02780009 eigenvalues EBANDS = -738.74822245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26755437 eV energy without entropy = -100.29535446 energy(sigma->0) = -100.27682107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9302365E-01 (-0.9299158E-01) number of electron 49.9999988 magnetization augmentation part 2.6730660 magnetization Broyden mixing: rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01 rms(prec ) = 0.27359E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2628.67940836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82790310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02748170 eigenvalues EBANDS = -738.84092771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36057802 eV energy without entropy = -100.38805972 energy(sigma->0) = -100.36973859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8682569E+01 (-0.3096071E+01) number of electron 49.9999990 magnetization augmentation part 2.1101735 magnetization Broyden mixing: rms(total) = 0.11730E+01 rms(broyden)= 0.11727E+01 rms(prec ) = 0.13060E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2731.97163797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62149748 PAW double counting = 3105.83164723 -3044.24933642 entropy T*S EENTRO = 0.02387670 eigenvalues EBANDS = -632.14876208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67800859 eV energy without entropy = -91.70188528 energy(sigma->0) = -91.68596749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8241520E+00 (-0.1817416E+00) number of electron 49.9999990 magnetization augmentation part 2.0220310 magnetization Broyden mixing: rms(total) = 0.48480E+00 rms(broyden)= 0.48473E+00 rms(prec ) = 0.59081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 1.1425 1.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2758.30585231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72855797 PAW double counting = 4739.66292202 -4678.19145833 entropy T*S EENTRO = 0.02122151 eigenvalues EBANDS = -606.98395387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85385656 eV energy without entropy = -90.87507806 energy(sigma->0) = -90.86093039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3806301E+00 (-0.5535781E-01) number of electron 49.9999989 magnetization augmentation part 2.0452836 magnetization Broyden mixing: rms(total) = 0.16951E+00 rms(broyden)= 0.16949E+00 rms(prec ) = 0.22951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.1987 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2773.10299901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96349905 PAW double counting = 5448.78060028 -5387.30973908 entropy T*S EENTRO = 0.02026952 eigenvalues EBANDS = -593.03956365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47322642 eV energy without entropy = -90.49349594 energy(sigma->0) = -90.47998293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8460838E-01 (-0.1348806E-01) number of electron 49.9999989 magnetization augmentation part 2.0487465 magnetization Broyden mixing: rms(total) = 0.42654E-01 rms(broyden)= 0.42631E-01 rms(prec ) = 0.83857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 2.4127 1.1064 1.1064 1.5476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2789.03122822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00181395 PAW double counting = 5758.69850496 -5697.28318622 entropy T*S EENTRO = 0.01984428 eigenvalues EBANDS = -578.00907325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38861804 eV energy without entropy = -90.40846232 energy(sigma->0) = -90.39523280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4351739E-02 (-0.4904991E-02) number of electron 49.9999989 magnetization augmentation part 2.0379260 magnetization Broyden mixing: rms(total) = 0.32892E-01 rms(broyden)= 0.32877E-01 rms(prec ) = 0.54120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 2.2569 2.2569 0.9202 1.1243 1.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2797.87440001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38371018 PAW double counting = 5799.56640079 -5738.16625230 entropy T*S EENTRO = 0.01943568 eigenvalues EBANDS = -569.52786712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38426631 eV energy without entropy = -90.40370199 energy(sigma->0) = -90.39074487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3806910E-02 (-0.7911372E-03) number of electron 49.9999989 magnetization augmentation part 2.0411945 magnetization Broyden mixing: rms(total) = 0.11744E-01 rms(broyden)= 0.11742E-01 rms(prec ) = 0.30651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 2.6450 2.0534 1.0411 1.1119 1.2068 1.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2798.23844364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30217879 PAW double counting = 5741.66533558 -5680.23018557 entropy T*S EENTRO = 0.01916504 eigenvalues EBANDS = -569.12082989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38807322 eV energy without entropy = -90.40723826 energy(sigma->0) = -90.39446156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3173380E-02 (-0.6904970E-03) number of electron 49.9999989 magnetization augmentation part 2.0451557 magnetization Broyden mixing: rms(total) = 0.13997E-01 rms(broyden)= 0.13989E-01 rms(prec ) = 0.24070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5120 2.6345 2.6345 1.1456 1.1456 0.9796 1.0221 1.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2800.64630970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37529586 PAW double counting = 5742.09560491 -5680.64865957 entropy T*S EENTRO = 0.01880289 eigenvalues EBANDS = -566.80068745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39124660 eV energy without entropy = -90.41004948 energy(sigma->0) = -90.39751422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.2401040E-02 (-0.2078808E-03) number of electron 49.9999989 magnetization augmentation part 2.0427099 magnetization Broyden mixing: rms(total) = 0.79858E-02 rms(broyden)= 0.79832E-02 rms(prec ) = 0.14959E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 3.2563 2.5139 2.0134 0.9373 1.0857 1.0857 1.0580 1.0580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2801.67499915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37656894 PAW double counting = 5728.65264425 -5667.20484396 entropy T*S EENTRO = 0.01879957 eigenvalues EBANDS = -565.77652375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39364764 eV energy without entropy = -90.41244721 energy(sigma->0) = -90.39991416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3143064E-02 (-0.1386604E-03) number of electron 49.9999989 magnetization augmentation part 2.0413599 magnetization Broyden mixing: rms(total) = 0.72924E-02 rms(broyden)= 0.72899E-02 rms(prec ) = 0.10519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6940 4.2543 2.4273 2.4273 1.1616 1.1616 1.0787 0.8954 0.9198 0.9198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.15855691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41756409 PAW double counting = 5739.42737071 -5677.97946271 entropy T*S EENTRO = 0.01865496 eigenvalues EBANDS = -564.33706731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39679070 eV energy without entropy = -90.41544566 energy(sigma->0) = -90.40300902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1703289E-02 (-0.2807131E-04) number of electron 49.9999989 magnetization augmentation part 2.0406301 magnetization Broyden mixing: rms(total) = 0.58278E-02 rms(broyden)= 0.58272E-02 rms(prec ) = 0.81431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7677 5.0944 2.6293 2.4035 1.4301 1.0548 1.0548 1.0953 1.0953 0.9098 0.9098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.64555810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42895703 PAW double counting = 5741.01898909 -5679.57295482 entropy T*S EENTRO = 0.01856861 eigenvalues EBANDS = -563.86120225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39849399 eV energy without entropy = -90.41706260 energy(sigma->0) = -90.40468352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1416912E-02 (-0.1071745E-03) number of electron 49.9999989 magnetization augmentation part 2.0429496 magnetization Broyden mixing: rms(total) = 0.36153E-02 rms(broyden)= 0.36089E-02 rms(prec ) = 0.50148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8403 6.0042 2.8266 2.5200 1.8087 1.0252 1.0252 1.1277 1.1277 0.9429 0.9429 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.52319470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41043398 PAW double counting = 5733.83181396 -5672.38126182 entropy T*S EENTRO = 0.01853796 eigenvalues EBANDS = -563.97094674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39991090 eV energy without entropy = -90.41844886 energy(sigma->0) = -90.40609022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6341940E-03 (-0.1203239E-04) number of electron 49.9999989 magnetization augmentation part 2.0428565 magnetization Broyden mixing: rms(total) = 0.31480E-02 rms(broyden)= 0.31478E-02 rms(prec ) = 0.39341E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8386 6.2713 2.9766 2.3613 2.1766 1.0533 1.0533 1.1731 1.1731 0.9674 0.9674 0.9677 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.57072889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40962785 PAW double counting = 5735.36311938 -5673.91353064 entropy T*S EENTRO = 0.01856399 eigenvalues EBANDS = -563.92230325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40054509 eV energy without entropy = -90.41910908 energy(sigma->0) = -90.40673309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3431144E-03 (-0.1046794E-04) number of electron 49.9999989 magnetization augmentation part 2.0426585 magnetization Broyden mixing: rms(total) = 0.12303E-02 rms(broyden)= 0.12289E-02 rms(prec ) = 0.16292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9650 7.0773 3.6966 2.5905 2.2411 1.7484 1.0703 1.0703 1.1541 1.1541 0.9722 0.9722 0.8986 0.8986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.52937909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40617092 PAW double counting = 5736.89156723 -5675.44159663 entropy T*S EENTRO = 0.01855558 eigenvalues EBANDS = -563.96091267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40088821 eV energy without entropy = -90.41944379 energy(sigma->0) = -90.40707340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1619677E-03 (-0.5376210E-05) number of electron 49.9999989 magnetization augmentation part 2.0420729 magnetization Broyden mixing: rms(total) = 0.86323E-03 rms(broyden)= 0.86213E-03 rms(prec ) = 0.10799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9186 7.2022 3.9151 2.6131 2.2844 1.7105 1.0681 1.0681 1.0976 1.0976 1.0800 1.0800 0.9707 0.8605 0.8123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.58765754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41031810 PAW double counting = 5739.91682512 -5678.46789285 entropy T*S EENTRO = 0.01855026 eigenvalues EBANDS = -563.90589973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40105018 eV energy without entropy = -90.41960044 energy(sigma->0) = -90.40723360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2802834E-04 (-0.3593073E-06) number of electron 49.9999989 magnetization augmentation part 2.0421057 magnetization Broyden mixing: rms(total) = 0.68800E-03 rms(broyden)= 0.68795E-03 rms(prec ) = 0.85067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9694 7.5100 4.1110 2.5571 2.5571 1.7635 1.7635 1.0874 1.0874 1.1662 1.1662 1.0491 1.0491 0.9820 0.8454 0.8454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.56948921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40924840 PAW double counting = 5739.09165591 -5677.64254676 entropy T*S EENTRO = 0.01856239 eigenvalues EBANDS = -563.92321540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40107820 eV energy without entropy = -90.41964060 energy(sigma->0) = -90.40726567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.4318651E-04 (-0.1162567E-05) number of electron 49.9999989 magnetization augmentation part 2.0422344 magnetization Broyden mixing: rms(total) = 0.29717E-03 rms(broyden)= 0.29687E-03 rms(prec ) = 0.37822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9544 7.6535 4.3405 2.8778 2.8778 2.0305 1.6426 1.0791 1.0791 1.0644 1.0644 1.0919 1.0919 0.9294 0.8584 0.7947 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.54674387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40831445 PAW double counting = 5737.43153531 -5675.98216587 entropy T*S EENTRO = 0.01856838 eigenvalues EBANDS = -563.94533626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40112139 eV energy without entropy = -90.41968978 energy(sigma->0) = -90.40731085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4776381E-05 (-0.4048490E-06) number of electron 49.9999989 magnetization augmentation part 2.0422344 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 834.57955527 -Hartree energ DENC = -2803.54738110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40841394 PAW double counting = 5737.47895455 -5676.02955189 entropy T*S EENTRO = 0.01855941 eigenvalues EBANDS = -563.94482753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40112617 eV energy without entropy = -90.41968558 energy(sigma->0) = -90.40731264 -------------------------------------------------------------------------------------------------------- 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 -79.7162 2 -79.7167 3 -79.6256 4 -79.6356 5 -93.0715 6 -93.1289 7 -92.9757 8 -92.8715 9 -39.6194 10 -39.6097 11 -39.6658 12 -39.6652 13 -39.6212 14 -39.6523 15 -39.8149 16 -39.8175 17 -39.8700 18 -44.0898 E-fermi : -5.8078 XC(G=0): -2.6756 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2252 2.00000 2 -24.0336 2.00000 3 -23.6855 2.00000 4 -23.3571 2.00000 5 -14.1282 2.00000 6 -13.3627 2.00000 7 -12.6506 2.00000 8 -11.6390 2.00000 9 -10.5695 2.00000 10 -9.7209 2.00000 11 -9.4758 2.00000 12 -9.2778 2.00000 13 -9.0244 2.00000 14 -8.6549 2.00000 15 -8.4440 2.00000 16 -8.2069 2.00000 17 -7.9650 2.00000 18 -7.6800 2.00000 19 -7.1635 2.00000 20 -6.8349 2.00000 21 -6.7464 2.00000 22 -6.5525 2.00000 23 -6.4191 2.00014 24 -6.1774 2.02530 25 -5.9644 1.97121 26 -0.1255 0.00000 27 0.0888 0.00000 28 0.5273 0.00000 29 0.6011 0.00000 30 0.7105 0.00000 31 1.1100 0.00000 32 1.3958 0.00000 33 1.4787 0.00000 34 1.5501 0.00000 35 1.7131 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2257 2.00000 2 -24.0341 2.00000 3 -23.6860 2.00000 4 -23.3576 2.00000 5 -14.1284 2.00000 6 -13.3631 2.00000 7 -12.6511 2.00000 8 -11.6393 2.00000 9 -10.5692 2.00000 10 -9.7206 2.00000 11 -9.4784 2.00000 12 -9.2781 2.00000 13 -9.0239 2.00000 14 -8.6554 2.00000 15 -8.4442 2.00000 16 -8.2062 2.00000 17 -7.9658 2.00000 18 -7.6809 2.00000 19 -7.1661 2.00000 20 -6.8363 2.00000 21 -6.7469 2.00000 22 -6.5534 2.00000 23 -6.4220 2.00012 24 -6.1710 2.02766 25 -5.9706 1.98710 26 -0.0903 0.00000 27 0.1693 0.00000 28 0.5525 0.00000 29 0.6283 0.00000 30 0.7582 0.00000 31 0.8798 0.00000 32 1.2572 0.00000 33 1.4314 0.00000 34 1.6076 0.00000 35 1.7044 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.350E+02 0.152E+03 0.546E+02 0.358E+02 -.164E+03 -.613E+02 -.672E+00 0.118E+02 0.667E+01 0.158E-04 -.345E-03 0.714E-03 -.133E+02 -.431E+02 0.124E+03 -.266E+01 0.392E+02 -.134E+03 0.160E+02 0.402E+01 0.107E+02 0.770E-03 0.237E-03 0.241E-03 0.168E+02 0.714E+02 -.161E+03 -.675E+01 -.767E+02 0.178E+03 -.100E+02 0.541E+01 -.163E+02 0.621E-04 -.695E-03 0.365E-03 0.110E+03 -.150E+03 0.497E+02 -.143E+03 0.151E+03 -.683E+02 0.334E+02 -.166E+01 0.189E+02 -.442E-03 0.925E-03 -.786E-04 0.914E+02 0.146E+03 0.195E+00 -.942E+02 -.148E+03 -.373E+00 0.274E+01 0.258E+01 0.181E+00 -.103E-02 -.262E-03 0.129E-02 -.155E+03 0.641E+02 0.300E+02 0.159E+03 -.650E+02 -.300E+02 -.388E+01 0.850E+00 -.445E-01 0.141E-02 -.357E-03 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2.40508 5.84045 -0.028658 -0.085368 0.003127 5.83848 3.49596 4.27892 -0.032368 -0.028064 0.021507 2.42933 5.02534 7.33070 0.031486 0.049352 -0.182595 5.62750 6.54744 3.56582 -0.045248 -0.023872 -0.059652 3.45439 1.10407 6.53091 0.019897 -0.019502 0.022095 2.05446 2.38861 4.97878 -0.044048 0.008968 -0.056004 6.41695 2.68098 3.18278 0.024282 -0.022116 -0.015762 6.82205 3.76398 5.36596 0.029691 -0.004612 0.014423 0.96834 4.85802 7.49777 -0.080038 -0.019947 0.046804 3.10969 5.53467 8.55169 0.008394 -0.006066 0.016950 4.37231 7.21528 3.11118 0.055696 -0.004035 0.014401 6.73774 6.82036 2.60773 -0.017262 0.012739 -0.007176 6.01591 7.07959 4.91030 -0.035877 -0.008846 0.024714 3.40358 6.55617 5.94277 0.424438 0.237168 -0.048618 ----------------------------------------------------------------------------------- total drift: 0.010429 0.009276 0.006981 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4011261674 eV energy without entropy= -90.4196855770 energy(sigma->0) = -90.40731264 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.986 0.004 4.223 2 1.235 2.972 0.005 4.212 3 1.237 2.971 0.005 4.213 4 1.245 2.947 0.011 4.204 5 0.671 0.961 0.312 1.943 6 0.670 0.960 0.311 1.942 7 0.676 0.960 0.296 1.931 8 0.687 0.978 0.203 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.18 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 154.245 User time (sec): 153.413 System time (sec): 0.832 Elapsed time (sec): 154.494 Maximum memory used (kb): 884632. Average memory used (kb): N/A Minor page faults: 173950 Major page faults: 0 Voluntary context switches: 3003