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 01:53:27 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 0.467 0.236 0.491- 5 1.64 6 1.65 2 0.521 0.488 0.404- 6 1.64 8 1.65 3 0.319 0.355 0.681- 7 1.63 5 1.65 4 0.340 0.602 0.577- 18 0.97 7 1.65 5 0.328 0.228 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.584 0.341 0.442- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.278 0.512 0.701- 14 1.49 13 1.49 3 1.63 4 1.65 8 0.532 0.653 0.401- 16 1.48 17 1.48 15 1.50 2 1.65 9 0.331 0.102 0.655- 5 1.48 10 0.210 0.231 0.486- 5 1.49 11 0.644 0.282 0.319- 6 1.49 12 0.685 0.353 0.551- 6 1.50 13 0.131 0.531 0.695- 7 1.49 14 0.342 0.559 0.827- 7 1.49 15 0.407 0.736 0.396- 8 1.50 16 0.594 0.684 0.269- 8 1.48 17 0.609 0.703 0.517- 8 1.48 18 0.288 0.676 0.543- 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) 0.466693470 0.236476700 0.490795640 0.521251710 0.488243320 0.404443500 0.318956790 0.355191570 0.681113220 0.340282710 0.602454920 0.577418850 0.327535910 0.228025760 0.576802720 0.584148880 0.341154420 0.441699690 0.278398260 0.512327860 0.700576570 0.532266540 0.653184730 0.400634440 0.330729890 0.101703570 0.654543940 0.210255890 0.231307800 0.485687360 0.643707310 0.281915540 0.319136850 0.685144110 0.353106030 0.551386100 0.130500750 0.530586710 0.694641910 0.341767410 0.558962190 0.826531120 0.407270370 0.736069610 0.396129330 0.594123050 0.683510630 0.269496170 0.609249330 0.702599920 0.517317620 0.287803700 0.675696640 0.542702990 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) 0.46669347 0.23647670 0.49079564 0.52125171 0.48824332 0.40444350 0.31895679 0.35519157 0.68111322 0.34028271 0.60245492 0.57741885 0.32753591 0.22802576 0.57680272 0.58414888 0.34115442 0.44169969 0.27839826 0.51232786 0.70057657 0.53226654 0.65318473 0.40063444 0.33072989 0.10170357 0.65454394 0.21025589 0.23130780 0.48568736 0.64370731 0.28191554 0.31913685 0.68514411 0.35310603 0.55138610 0.13050075 0.53058671 0.69464191 0.34176741 0.55896219 0.82653112 0.40727037 0.73606961 0.39612933 0.59412305 0.68351063 0.26949617 0.60924933 0.70259992 0.51731762 0.28780370 0.67569664 0.54270299 position of ions in cartesian coordinates (Angst): 4.66693470 2.36476700 4.90795640 5.21251710 4.88243320 4.04443500 3.18956790 3.55191570 6.81113220 3.40282710 6.02454920 5.77418850 3.27535910 2.28025760 5.76802720 5.84148880 3.41154420 4.41699690 2.78398260 5.12327860 7.00576570 5.32266540 6.53184730 4.00634440 3.30729890 1.01703570 6.54543940 2.10255890 2.31307800 4.85687360 6.43707310 2.81915540 3.19136850 6.85144110 3.53106030 5.51386100 1.30500750 5.30586710 6.94641910 3.41767410 5.58962190 8.26531120 4.07270370 7.36069610 3.96129330 5.94123050 6.83510630 2.69496170 6.09249330 7.02599920 5.17317620 2.87803700 6.75696640 5.42702990 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3704513E+03 (-0.1431702E+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 = 1040.80001093 -Hartree energ DENC = -2833.18076254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21328477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00153618 eigenvalues EBANDS = -270.10754431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.45134302 eV energy without entropy = 370.44980684 energy(sigma->0) = 370.45083096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3664363E+03 (-0.3546055E+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 = 1040.80001093 -Hartree energ DENC = -2833.18076254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21328477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00222630 eigenvalues EBANDS = -636.54453033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.01504712 eV energy without entropy = 4.01282082 energy(sigma->0) = 4.01430502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9949641E+02 (-0.9918214E+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 = 1040.80001093 -Hartree energ DENC = -2833.18076254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21328477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02749360 eigenvalues EBANDS = -736.06621212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.48136737 eV energy without entropy = -95.50886097 energy(sigma->0) = -95.49053190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4422736E+01 (-0.4411895E+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 = 1040.80001093 -Hartree energ DENC = -2833.18076254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21328477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.04007036 eigenvalues EBANDS = -740.50152497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90410346 eV energy without entropy = -99.94417382 energy(sigma->0) = -99.91746025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8495843E-01 (-0.8491858E-01) number of electron 50.0000026 magnetization augmentation part 2.6705257 magnetization Broyden mixing: rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01 rms(prec ) = 0.27319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -2833.18076254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21328477 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03948811 eigenvalues EBANDS = -740.58590116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98906190 eV energy without entropy = -100.02855000 energy(sigma->0) = -100.00222460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8549790E+01 (-0.3003015E+01) number of electron 50.0000022 magnetization augmentation part 2.1169660 magnetization Broyden mixing: rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 1.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -2935.79102714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87127879 PAW double counting = 3107.21144357 -3045.61941436 entropy T*S EENTRO = 0.02649564 eigenvalues EBANDS = -634.57321006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43927145 eV energy without entropy = -91.46576708 energy(sigma->0) = -91.44810332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8599683E+00 (-0.1766231E+00) number of electron 50.0000021 magnetization augmentation part 2.0294986 magnetization Broyden mixing: rms(total) = 0.47992E+00 rms(broyden)= 0.47985E+00 rms(prec ) = 0.58878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 1.1283 1.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -2963.07900012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99849409 PAW double counting = 4741.85168610 -4680.38601063 entropy T*S EENTRO = 0.02683908 eigenvalues EBANDS = -608.42647382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57930318 eV energy without entropy = -90.60614226 energy(sigma->0) = -90.58824954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3985470E+00 (-0.5587847E-01) number of electron 50.0000021 magnetization augmentation part 2.0506000 magnetization Broyden mixing: rms(total) = 0.16432E+00 rms(broyden)= 0.16431E+00 rms(prec ) = 0.22930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.1804 1.1084 1.1084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -2978.95197926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.25842703 PAW double counting = 5467.36383920 -5405.90656393 entropy T*S EENTRO = 0.02677360 eigenvalues EBANDS = -593.40641491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18075614 eV energy without entropy = -90.20752974 energy(sigma->0) = -90.18968067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9387158E-01 (-0.1314761E-01) number of electron 50.0000021 magnetization augmentation part 2.0543088 magnetization Broyden mixing: rms(total) = 0.44229E-01 rms(broyden)= 0.44207E-01 rms(prec ) = 0.91793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.3937 1.1115 1.1115 1.4737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -2995.12233840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25507114 PAW double counting = 5751.70413501 -5690.29836654 entropy T*S EENTRO = 0.02214526 eigenvalues EBANDS = -578.08269315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08688456 eV energy without entropy = -90.10902981 energy(sigma->0) = -90.09426631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9416778E-02 (-0.5540522E-02) number of electron 50.0000020 magnetization augmentation part 2.0432351 magnetization Broyden mixing: rms(total) = 0.34909E-01 rms(broyden)= 0.34890E-01 rms(prec ) = 0.61356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5806 2.3062 2.3062 0.9520 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3004.35957747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63434849 PAW double counting = 5787.80816834 -5726.41655784 entropy T*S EENTRO = 0.01689376 eigenvalues EBANDS = -569.19590517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07746778 eV energy without entropy = -90.09436154 energy(sigma->0) = -90.08309903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4228948E-02 (-0.1647602E-02) number of electron 50.0000020 magnetization augmentation part 2.0507991 magnetization Broyden mixing: rms(total) = 0.16557E-01 rms(broyden)= 0.16547E-01 rms(prec ) = 0.36517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 2.5760 2.3084 0.9620 1.1406 1.1504 1.1504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3005.38007726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53797297 PAW double counting = 5711.40905239 -5649.96845383 entropy T*S EENTRO = 0.01543768 eigenvalues EBANDS = -568.13079081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08169673 eV energy without entropy = -90.09713441 energy(sigma->0) = -90.08684262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.5334269E-03 (-0.4357190E-03) number of electron 50.0000020 magnetization augmentation part 2.0500540 magnetization Broyden mixing: rms(total) = 0.13669E-01 rms(broyden)= 0.13666E-01 rms(prec ) = 0.26043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6032 2.8888 2.6133 0.9323 1.2272 1.2272 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3008.49675338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65458652 PAW double counting = 5728.36262606 -5666.92228508 entropy T*S EENTRO = 0.01419222 eigenvalues EBANDS = -565.12975863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08223016 eV energy without entropy = -90.09642238 energy(sigma->0) = -90.08696090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.4333915E-02 (-0.7129533E-03) number of electron 50.0000020 magnetization augmentation part 2.0458049 magnetization Broyden mixing: rms(total) = 0.11362E-01 rms(broyden)= 0.11355E-01 rms(prec ) = 0.17948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6833 3.5635 2.3821 2.3821 1.1430 1.1430 0.9499 0.9513 0.9513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3010.55153219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68804959 PAW double counting = 5726.92909684 -5665.48721773 entropy T*S EENTRO = 0.01306187 eigenvalues EBANDS = -563.11318457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08656407 eV energy without entropy = -90.09962594 energy(sigma->0) = -90.09091803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2512240E-02 (-0.1664540E-03) number of electron 50.0000020 magnetization augmentation part 2.0461139 magnetization Broyden mixing: rms(total) = 0.81883E-02 rms(broyden)= 0.81868E-02 rms(prec ) = 0.12068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6609 4.1706 2.4475 2.4475 1.1618 1.1618 0.9780 0.8521 0.8644 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.35011375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70546996 PAW double counting = 5731.30086129 -5669.85546333 entropy T*S EENTRO = 0.01295024 eigenvalues EBANDS = -562.33794284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08907631 eV energy without entropy = -90.10202655 energy(sigma->0) = -90.09339306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1932318E-02 (-0.8069185E-04) number of electron 50.0000020 magnetization augmentation part 2.0470000 magnetization Broyden mixing: rms(total) = 0.30808E-02 rms(broyden)= 0.30775E-02 rms(prec ) = 0.59253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7710 5.0804 2.7759 2.2137 0.9219 1.1866 1.1866 1.1911 1.1911 0.9812 0.9812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.53929950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70065316 PAW double counting = 5726.50859997 -5665.06291057 entropy T*S EENTRO = 0.01298057 eigenvalues EBANDS = -562.14619438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09100863 eV energy without entropy = -90.10398920 energy(sigma->0) = -90.09533548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2102205E-02 (-0.4296093E-04) number of electron 50.0000020 magnetization augmentation part 2.0481358 magnetization Broyden mixing: rms(total) = 0.32540E-02 rms(broyden)= 0.32519E-02 rms(prec ) = 0.48425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8806 6.1145 2.9818 2.4212 1.9963 0.9644 0.9644 1.1560 1.1560 1.0889 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.42453554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68184209 PAW double counting = 5722.94243527 -5661.49408117 entropy T*S EENTRO = 0.01303412 eigenvalues EBANDS = -562.24696773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09311083 eV energy without entropy = -90.10614495 energy(sigma->0) = -90.09745554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1107647E-02 (-0.1060553E-04) number of electron 50.0000020 magnetization augmentation part 2.0479211 magnetization Broyden mixing: rms(total) = 0.25545E-02 rms(broyden)= 0.25544E-02 rms(prec ) = 0.33969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9411 6.5876 3.1322 2.4382 2.4382 0.9960 0.9960 1.1569 1.1569 1.2963 1.2213 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.55679286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68524514 PAW double counting = 5725.20615593 -5663.75948243 entropy T*S EENTRO = 0.01302116 eigenvalues EBANDS = -562.11752754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09421848 eV energy without entropy = -90.10723964 energy(sigma->0) = -90.09855887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.5765023E-03 (-0.2131745E-04) number of electron 50.0000020 magnetization augmentation part 2.0472621 magnetization Broyden mixing: rms(total) = 0.12302E-02 rms(broyden)= 0.12278E-02 rms(prec ) = 0.16372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8683 6.8125 3.3708 2.5358 2.2676 0.9987 0.9987 1.1501 1.1501 1.2317 1.1509 0.9292 0.8460 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.56714417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68484034 PAW double counting = 5727.06335882 -5665.61741094 entropy T*S EENTRO = 0.01296669 eigenvalues EBANDS = -562.10656785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09479498 eV energy without entropy = -90.10776167 energy(sigma->0) = -90.09911721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4432884E-04 (-0.1561229E-05) number of electron 50.0000020 magnetization augmentation part 2.0472921 magnetization Broyden mixing: rms(total) = 0.11155E-02 rms(broyden)= 0.11153E-02 rms(prec ) = 0.14499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9380 7.3901 3.6779 2.6361 2.1879 1.5438 1.2390 1.2390 1.0006 1.0006 1.1478 1.1478 1.0784 0.9216 0.9216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.56402859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68467156 PAW double counting = 5727.09841369 -5665.65234129 entropy T*S EENTRO = 0.01297568 eigenvalues EBANDS = -562.10969248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09483931 eV energy without entropy = -90.10781499 energy(sigma->0) = -90.09916454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 550 total energy-change (2. order) :-0.1061112E-03 (-0.2602965E-05) number of electron 50.0000020 magnetization augmentation part 2.0473310 magnetization Broyden mixing: rms(total) = 0.76279E-03 rms(broyden)= 0.76236E-03 rms(prec ) = 0.10068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9127 7.5730 4.1574 2.6316 2.3162 1.8180 1.0731 1.0731 0.9483 0.9483 1.1482 1.1482 1.1024 0.9378 0.9378 0.8770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.56312048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68494942 PAW double counting = 5727.30283888 -5665.85678508 entropy T*S EENTRO = 0.01298958 eigenvalues EBANDS = -562.11097987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09494542 eV energy without entropy = -90.10793500 energy(sigma->0) = -90.09927528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3069651E-04 (-0.4564741E-06) number of electron 50.0000020 magnetization augmentation part 2.0473798 magnetization Broyden mixing: rms(total) = 0.48761E-03 rms(broyden)= 0.48755E-03 rms(prec ) = 0.63053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 7.7294 4.5821 2.6767 2.4012 2.0579 1.1267 1.1267 0.9925 0.9925 1.1509 1.1509 1.1750 1.1750 0.9478 0.9478 0.8043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.54273772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68388700 PAW double counting = 5727.00833383 -5665.56207109 entropy T*S EENTRO = 0.01298744 eigenvalues EBANDS = -562.13053770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09497612 eV energy without entropy = -90.10796356 energy(sigma->0) = -90.09930527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.2919851E-04 (-0.9139601E-06) number of electron 50.0000020 magnetization augmentation part 2.0474432 magnetization Broyden mixing: rms(total) = 0.23692E-03 rms(broyden)= 0.23642E-03 rms(prec ) = 0.30659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8918 7.7530 4.5961 2.7328 2.4614 2.1051 1.0682 1.0682 0.9968 0.9968 1.2156 1.2156 1.1364 1.1364 0.9923 0.9382 0.8736 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.53606934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68367649 PAW double counting = 5726.72462847 -5665.27825900 entropy T*S EENTRO = 0.01298621 eigenvalues EBANDS = -562.13713028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09500532 eV energy without entropy = -90.10799153 energy(sigma->0) = -90.09933405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1337554E-04 (-0.2037141E-06) number of electron 50.0000020 magnetization augmentation part 2.0474500 magnetization Broyden mixing: rms(total) = 0.17477E-03 rms(broyden)= 0.17473E-03 rms(prec ) = 0.22939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 7.8724 4.9206 2.9577 2.5147 1.9168 1.9168 1.0435 1.0435 0.9980 0.9980 1.2125 1.2125 1.1579 1.1579 0.9713 0.9713 0.8678 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.53739325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68382081 PAW double counting = 5726.55099955 -5665.10466654 entropy T*S EENTRO = 0.01298804 eigenvalues EBANDS = -562.13592941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09501869 eV energy without entropy = -90.10800673 energy(sigma->0) = -90.09934804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 430 total energy-change (2. order) :-0.5953925E-05 (-0.1560895E-06) number of electron 50.0000020 magnetization augmentation part 2.0474500 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1040.80001093 -Hartree energ DENC = -3011.53428995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68368345 PAW double counting = 5726.42125906 -5664.97492046 entropy T*S EENTRO = 0.01299121 eigenvalues EBANDS = -562.13891009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09502465 eV energy without entropy = -90.10801586 energy(sigma->0) = -90.09935505 -------------------------------------------------------------------------------------------------------- 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 -79.5991 2 -79.4256 3 -79.7780 4 -79.8792 5 -93.1271 6 -93.0056 7 -93.1084 8 -92.5379 9 -39.7054 10 -39.6874 11 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.215 2 1.232 2.975 0.005 4.212 3 1.236 2.977 0.005 4.217 4 1.246 2.964 0.010 4.220 5 0.672 0.960 0.307 1.939 6 0.669 0.951 0.305 1.925 7 0.676 0.970 0.307 1.954 8 0.683 0.967 0.208 1.857 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 160.857 User time (sec): 159.957 System time (sec): 0.900 Elapsed time (sec): 161.032 Maximum memory used (kb): 891044. Average memory used (kb): N/A Minor page faults: 176909 Major page faults: 0 Voluntary context switches: 3713