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 01:16:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.224 0.492- 5 1.64 6 1.65 2 0.552 0.473 0.409- 6 1.63 8 1.63 3 0.324 0.353 0.679- 7 1.64 5 1.65 4 0.359 0.582 0.538- 7 1.65 8 1.69 5 0.331 0.223 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.597 0.321 0.447- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.295 0.515 0.674- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.495 0.622 0.446- 17 1.50 16 1.50 2 1.63 4 1.69 9 0.327 0.099 0.660- 5 1.49 10 0.215 0.229 0.484- 5 1.49 11 0.653 0.267 0.322- 6 1.48 12 0.694 0.325 0.560- 6 1.49 13 0.148 0.540 0.668- 7 1.49 14 0.358 0.574 0.795- 7 1.49 15 0.370 0.799 0.447- 16 0.500 0.679 0.307- 8 1.50 17 0.593 0.697 0.531- 8 1.50 18 0.330 0.752 0.494- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469836960 0.224144490 0.491596990 0.551807070 0.472701280 0.409456690 0.324380400 0.352811890 0.678621930 0.359295150 0.582408790 0.538324540 0.330663630 0.222677170 0.577453600 0.596777050 0.320679610 0.447465280 0.294788630 0.514543920 0.673891970 0.495422260 0.621503710 0.445631230 0.327314450 0.098792610 0.659571240 0.214782610 0.229271130 0.484153240 0.653107030 0.266851910 0.321816390 0.694156640 0.325133010 0.560181590 0.147762750 0.540136220 0.668454860 0.358181350 0.574360810 0.794714430 0.369970050 0.799388000 0.447283240 0.499687460 0.678791830 0.307350970 0.592643440 0.696778340 0.531076210 0.329509160 0.751543260 0.494013610 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) 0.46983696 0.22414449 0.49159699 0.55180707 0.47270128 0.40945669 0.32438040 0.35281189 0.67862193 0.35929515 0.58240879 0.53832454 0.33066363 0.22267717 0.57745360 0.59677705 0.32067961 0.44746528 0.29478863 0.51454392 0.67389197 0.49542226 0.62150371 0.44563123 0.32731445 0.09879261 0.65957124 0.21478261 0.22927113 0.48415324 0.65310703 0.26685191 0.32181639 0.69415664 0.32513301 0.56018159 0.14776275 0.54013622 0.66845486 0.35818135 0.57436081 0.79471443 0.36997005 0.79938800 0.44728324 0.49968746 0.67879183 0.30735097 0.59264344 0.69677834 0.53107621 0.32950916 0.75154326 0.49401361 position of ions in cartesian coordinates (Angst): 4.69836960 2.24144490 4.91596990 5.51807070 4.72701280 4.09456690 3.24380400 3.52811890 6.78621930 3.59295150 5.82408790 5.38324540 3.30663630 2.22677170 5.77453600 5.96777050 3.20679610 4.47465280 2.94788630 5.14543920 6.73891970 4.95422260 6.21503710 4.45631230 3.27314450 0.98792610 6.59571240 2.14782610 2.29271130 4.84153240 6.53107030 2.66851910 3.21816390 6.94156640 3.25133010 5.60181590 1.47762750 5.40136220 6.68454860 3.58181350 5.74360810 7.94714430 3.69970050 7.99388000 4.47283240 4.99687460 6.78791830 3.07350970 5.92643440 6.96778340 5.31076210 3.29509160 7.51543260 4.94013610 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3754244E+03 (-0.1430996E+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 = 1143.72979317 -Hartree energ DENC = -2933.98540781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58419690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00112646 eigenvalues EBANDS = -267.63016205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.42436465 eV energy without entropy = 375.42323819 energy(sigma->0) = 375.42398917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3717060E+03 (-0.3597082E+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 = 1143.72979317 -Hartree energ DENC = -2933.98540781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58419690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00550798 eigenvalues EBANDS = -639.34055671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.71835152 eV energy without entropy = 3.71284354 energy(sigma->0) = 3.71651553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9919326E+02 (-0.9886731E+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 = 1143.72979317 -Hartree energ DENC = -2933.98540781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58419690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01585573 eigenvalues EBANDS = -738.54416397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.47490799 eV energy without entropy = -95.49076373 energy(sigma->0) = -95.48019324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4752721E+01 (-0.4741279E+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 = 1143.72979317 -Hartree energ DENC = -2933.98540781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58419690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02063411 eigenvalues EBANDS = -743.30166379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22762944 eV energy without entropy = -100.24826355 energy(sigma->0) = -100.23450748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9731250E-01 (-0.9726761E-01) number of electron 50.0000103 magnetization augmentation part 2.6994048 magnetization Broyden mixing: rms(total) = 0.22584E+01 rms(broyden)= 0.22575E+01 rms(prec ) = 0.27609E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -2933.98540781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.58419690 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02023086 eigenvalues EBANDS = -743.39857305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32494194 eV energy without entropy = -100.34517280 energy(sigma->0) = -100.33168556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8598968E+01 (-0.3076859E+01) number of electron 50.0000088 magnetization augmentation part 2.1336813 magnetization Broyden mixing: rms(total) = 0.11761E+01 rms(broyden)= 0.11757E+01 rms(prec ) = 0.13074E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 1.1901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3036.40768525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.29705411 PAW double counting = 3143.23137668 -3081.61253710 entropy T*S EENTRO = 0.02573437 eigenvalues EBANDS = -637.62486065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72597347 eV energy without entropy = -91.75170784 energy(sigma->0) = -91.73455160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8287302E+00 (-0.1714834E+00) number of electron 50.0000086 magnetization augmentation part 2.0438994 magnetization Broyden mixing: rms(total) = 0.48032E+00 rms(broyden)= 0.48025E+00 rms(prec ) = 0.58505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2734 1.1242 1.4227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3063.47232397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.42022318 PAW double counting = 4831.87405169 -4770.37810016 entropy T*S EENTRO = 0.02595582 eigenvalues EBANDS = -611.73199424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89724332 eV energy without entropy = -90.92319914 energy(sigma->0) = -90.90589526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3793916E+00 (-0.5268949E-01) number of electron 50.0000087 magnetization augmentation part 2.0638632 magnetization Broyden mixing: rms(total) = 0.16494E+00 rms(broyden)= 0.16492E+00 rms(prec ) = 0.22648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.1894 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3079.34033600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.67006046 PAW double counting = 5577.74170046 -5516.24804699 entropy T*S EENTRO = 0.02263852 eigenvalues EBANDS = -596.72881256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51785175 eV energy without entropy = -90.54049027 energy(sigma->0) = -90.52539792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8986282E-01 (-0.1302413E-01) number of electron 50.0000087 magnetization augmentation part 2.0659184 magnetization Broyden mixing: rms(total) = 0.42114E-01 rms(broyden)= 0.42093E-01 rms(prec ) = 0.86793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 2.3966 1.0943 1.0943 1.6114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3095.69412935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67195517 PAW double counting = 5878.43831906 -5816.99685387 entropy T*S EENTRO = 0.02021673 eigenvalues EBANDS = -581.23244104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42798893 eV energy without entropy = -90.44820567 energy(sigma->0) = -90.43472784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9511681E-02 (-0.4245599E-02) number of electron 50.0000086 magnetization augmentation part 2.0564500 magnetization Broyden mixing: rms(total) = 0.30201E-01 rms(broyden)= 0.30190E-01 rms(prec ) = 0.54911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6297 2.4404 2.4404 0.9531 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3105.07675629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03897987 PAW double counting = 5891.07781535 -5829.64842705 entropy T*S EENTRO = 0.01942916 eigenvalues EBANDS = -572.19446266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41847725 eV energy without entropy = -90.43790641 energy(sigma->0) = -90.42495364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4590075E-02 (-0.1334323E-02) number of electron 50.0000086 magnetization augmentation part 2.0639165 magnetization Broyden mixing: rms(total) = 0.17081E-01 rms(broyden)= 0.17070E-01 rms(prec ) = 0.32407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5584 2.6260 2.2283 0.9822 1.2088 1.1524 1.1524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3107.04298594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97424341 PAW double counting = 5807.68902520 -5746.21357712 entropy T*S EENTRO = 0.01981793 eigenvalues EBANDS = -570.21453517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42306732 eV energy without entropy = -90.44288526 energy(sigma->0) = -90.42967330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1472322E-02 (-0.2361922E-03) number of electron 50.0000086 magnetization augmentation part 2.0624195 magnetization Broyden mixing: rms(total) = 0.11459E-01 rms(broyden)= 0.11457E-01 rms(prec ) = 0.22963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6740 3.0784 2.6823 0.9598 1.3469 1.3469 1.1519 1.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3109.31714997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06187853 PAW double counting = 5828.89277008 -5767.42101310 entropy T*S EENTRO = 0.01923180 eigenvalues EBANDS = -568.02520134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42453965 eV energy without entropy = -90.44377144 energy(sigma->0) = -90.43095025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.4662776E-02 (-0.3575211E-03) number of electron 50.0000086 magnetization augmentation part 2.0601333 magnetization Broyden mixing: rms(total) = 0.74248E-02 rms(broyden)= 0.74177E-02 rms(prec ) = 0.12708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6598 3.4801 2.5224 2.0205 0.9245 1.1152 1.1152 1.0502 1.0502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3111.43396708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08393554 PAW double counting = 5824.46164018 -5762.98292771 entropy T*S EENTRO = 0.01797979 eigenvalues EBANDS = -565.94080750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42920242 eV energy without entropy = -90.44718221 energy(sigma->0) = -90.43519568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1663539E-02 (-0.5717855E-04) number of electron 50.0000086 magnetization augmentation part 2.0605203 magnetization Broyden mixing: rms(total) = 0.55350E-02 rms(broyden)= 0.55346E-02 rms(prec ) = 0.92760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7015 4.0837 2.4482 2.4482 1.1621 1.1621 1.0763 1.0763 0.8993 0.9576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.03376664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09839311 PAW double counting = 5829.84477418 -5768.36477784 entropy T*S EENTRO = 0.01807294 eigenvalues EBANDS = -565.35850607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43086596 eV energy without entropy = -90.44893890 energy(sigma->0) = -90.43689027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2657058E-02 (-0.7528511E-04) number of electron 50.0000086 magnetization augmentation part 2.0599795 magnetization Broyden mixing: rms(total) = 0.33711E-02 rms(broyden)= 0.33677E-02 rms(prec ) = 0.56119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8347 5.5309 2.7164 2.1681 1.6663 1.0874 1.0874 1.1124 1.1124 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.59619615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11015732 PAW double counting = 5833.96017784 -5772.48352843 entropy T*S EENTRO = 0.01830303 eigenvalues EBANDS = -564.80738098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43352302 eV energy without entropy = -90.45182604 energy(sigma->0) = -90.43962403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1742247E-02 (-0.2373658E-04) number of electron 50.0000086 magnetization augmentation part 2.0606424 magnetization Broyden mixing: rms(total) = 0.29126E-02 rms(broyden)= 0.29120E-02 rms(prec ) = 0.42147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8237 6.0016 2.7501 2.4389 1.6963 1.0493 1.0493 0.8962 1.0160 1.0160 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.55430271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09556767 PAW double counting = 5828.35109762 -5766.87369879 entropy T*S EENTRO = 0.01821144 eigenvalues EBANDS = -564.83708486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43526527 eV energy without entropy = -90.45347671 energy(sigma->0) = -90.44133575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.6724303E-03 (-0.1006756E-04) number of electron 50.0000086 magnetization augmentation part 2.0605759 magnetization Broyden mixing: rms(total) = 0.14233E-02 rms(broyden)= 0.14222E-02 rms(prec ) = 0.23135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8352 6.3193 2.7791 2.2514 1.8603 1.1250 1.1250 1.1987 1.1987 1.1446 1.1446 0.9381 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.62184853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09729463 PAW double counting = 5830.34466838 -5768.86766873 entropy T*S EENTRO = 0.01795744 eigenvalues EBANDS = -564.77128524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43593770 eV energy without entropy = -90.45389514 energy(sigma->0) = -90.44192351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.6913107E-03 (-0.1466213E-04) number of electron 50.0000086 magnetization augmentation part 2.0605057 magnetization Broyden mixing: rms(total) = 0.13523E-02 rms(broyden)= 0.13509E-02 rms(prec ) = 0.18691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9408 7.3327 3.6371 2.6270 2.0659 1.1041 1.1041 1.3273 1.1331 1.1331 0.9145 0.9145 0.9684 0.9684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.54294514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09237491 PAW double counting = 5829.78654405 -5768.30926158 entropy T*S EENTRO = 0.01777668 eigenvalues EBANDS = -564.84606229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43662901 eV energy without entropy = -90.45440569 energy(sigma->0) = -90.44255457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1645196E-03 (-0.1919992E-05) number of electron 50.0000086 magnetization augmentation part 2.0605950 magnetization Broyden mixing: rms(total) = 0.11482E-02 rms(broyden)= 0.11482E-02 rms(prec ) = 0.14746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8721 7.4164 3.7162 2.6324 2.1071 1.4638 1.1192 1.1192 0.9383 0.8894 0.8894 1.0545 1.0545 0.9045 0.9045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.54609563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09176410 PAW double counting = 5830.04409645 -5768.56683746 entropy T*S EENTRO = 0.01776111 eigenvalues EBANDS = -564.84242647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43679353 eV energy without entropy = -90.45455463 energy(sigma->0) = -90.44271390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6992002E-04 (-0.2361890E-05) number of electron 50.0000086 magnetization augmentation part 2.0607055 magnetization Broyden mixing: rms(total) = 0.75173E-03 rms(broyden)= 0.75110E-03 rms(prec ) = 0.96593E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9250 7.5922 4.1117 2.5238 2.5238 1.6327 1.1114 1.1114 1.1351 1.1351 1.1102 1.1102 0.9054 0.9054 0.9836 0.9836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.52811251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09097177 PAW double counting = 5829.85380687 -5768.37644727 entropy T*S EENTRO = 0.01776142 eigenvalues EBANDS = -564.85978810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43686345 eV energy without entropy = -90.45462486 energy(sigma->0) = -90.44278392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.7742553E-04 (-0.9914797E-06) number of electron 50.0000086 magnetization augmentation part 2.0606445 magnetization Broyden mixing: rms(total) = 0.45746E-03 rms(broyden)= 0.45732E-03 rms(prec ) = 0.59664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 7.7466 4.3658 2.7130 2.4162 2.0355 1.1232 1.1232 1.2817 1.1368 1.1368 1.0514 1.0514 0.9349 0.9349 0.9225 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.51099718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09039790 PAW double counting = 5829.70176067 -5768.22460809 entropy T*S EENTRO = 0.01777217 eigenvalues EBANDS = -564.87621070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43694087 eV energy without entropy = -90.45471304 energy(sigma->0) = -90.44286493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1944242E-04 (-0.7033099E-06) number of electron 50.0000086 magnetization augmentation part 2.0606275 magnetization Broyden mixing: rms(total) = 0.48944E-03 rms(broyden)= 0.48926E-03 rms(prec ) = 0.61904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9500 7.8626 4.6522 2.5983 2.4365 2.4365 1.1188 1.1188 1.0051 1.0051 1.4713 1.1792 1.1792 1.1785 1.1785 0.9187 0.9187 0.8928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.51980972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09107113 PAW double counting = 5829.97678845 -5768.49968152 entropy T*S EENTRO = 0.01778505 eigenvalues EBANDS = -564.86805807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43696031 eV energy without entropy = -90.45474536 energy(sigma->0) = -90.44288866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.8023449E-05 (-0.2512205E-06) number of electron 50.0000086 magnetization augmentation part 2.0606275 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.72979317 -Hartree energ DENC = -3112.52143850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09122951 PAW double counting = 5829.98792019 -5768.51075570 entropy T*S EENTRO = 0.01773805 eigenvalues EBANDS = -564.86660625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43696834 eV energy without entropy = -90.45470639 energy(sigma->0) = -90.44288102 -------------------------------------------------------------------------------------------------------- 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 -79.6512 2 -79.5164 3 -79.6546 4 -79.6432 5 -93.0806 6 -93.0271 7 -93.1454 8 -93.3407 9 -39.6639 10 -39.5984 11 -39.5772 12 -39.6301 13 -39.6567 14 -39.6644 15 -40.6480 16 -39.7923 17 -39.6789 18 -41.1190 E-fermi : -5.6648 XC(G=0): -2.5620 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2714 2.00000 2 -23.7658 2.00000 3 -23.6736 2.00000 4 -23.1363 2.00000 5 -14.3145 2.00000 6 -13.1163 2.00000 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-.605E+01 0.169E+02 0.133E+02 -.643E-02 0.223E-02 0.751E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69837 2.24144 4.91597 0.339015 0.182822 -0.190816 5.51807 4.72701 4.09457 0.408450 -0.490254 -0.005232 3.24380 3.52812 6.78622 -0.031174 -0.049071 0.049616 3.59295 5.82409 5.38325 0.283901 -0.356196 -0.192201 3.30664 2.22677 5.77454 -0.198332 0.019657 0.130255 5.96777 3.20680 4.47465 -0.091454 -0.149451 -0.078054 2.94789 5.14544 6.73892 0.054630 0.046562 -0.106425 4.95422 6.21504 4.45631 0.087666 -0.547481 0.517426 3.27314 0.98793 6.59571 0.018751 0.040880 0.013597 2.14783 2.29271 4.84153 0.002711 -0.032274 -0.051656 6.53107 2.66852 3.21816 0.112460 -0.236578 0.008196 6.94157 3.25133 5.60182 0.028048 -0.047568 -0.001416 1.47763 5.40136 6.68455 0.102332 -0.039305 0.016982 3.58181 5.74361 7.94714 -0.036222 -0.021056 -0.027485 3.69970 7.99388 4.47283 -0.482895 0.426650 0.198850 4.99687 6.78792 3.07351 -0.677164 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2.969 0.005 4.210 5 0.673 0.960 0.307 1.940 6 0.672 0.958 0.309 1.939 7 0.672 0.952 0.304 1.928 8 0.669 0.927 0.295 1.891 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.147 0.002 0.000 0.149 -------------------------------------------------- tot 9.15 15.70 1.24 26.09 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 160.628 User time (sec): 159.708 System time (sec): 0.920 Elapsed time (sec): 160.996 Maximum memory used (kb): 886288. Average memory used (kb): N/A Minor page faults: 140546 Major page faults: 0 Voluntary context switches: 4655