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 03:26:08 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 0.464 0.246 0.486- 6 1.63 5 1.64 2 0.533 0.497 0.412- 6 1.65 8 1.66 3 0.306 0.353 0.678- 5 1.63 7 1.65 4 0.309 0.593 0.573- 18 0.97 7 1.64 5 0.326 0.229 0.573- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.587 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.65 7 0.261 0.510 0.706- 14 1.48 13 1.50 4 1.64 3 1.65 8 0.548 0.661 0.402- 15 1.47 17 1.50 16 1.52 2 1.66 9 0.335 0.104 0.653- 5 1.48 10 0.215 0.222 0.475- 5 1.49 11 0.647 0.286 0.321- 6 1.48 12 0.691 0.348 0.550- 6 1.49 13 0.114 0.522 0.726- 7 1.50 14 0.343 0.555 0.821- 7 1.48 15 0.420 0.733 0.412- 8 1.47 16 0.604 0.690 0.263- 8 1.52 17 0.644 0.710 0.507- 8 1.50 18 0.261 0.667 0.533- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464039570 0.246457480 0.486121990 0.532627860 0.496507590 0.411682800 0.306390350 0.353041510 0.677908270 0.308599260 0.593352280 0.573062590 0.326302450 0.229334110 0.573205440 0.587416650 0.344146120 0.442777560 0.261451550 0.509881530 0.705609650 0.548147380 0.661320530 0.401540450 0.335383250 0.104372530 0.652646460 0.214863780 0.221829660 0.475183120 0.647388230 0.286266640 0.320557300 0.691455510 0.347853870 0.549521010 0.113848940 0.522425400 0.725884080 0.343037080 0.554615440 0.820918760 0.420482990 0.733413000 0.411670930 0.604065480 0.690459250 0.263249060 0.643622740 0.709927830 0.506887410 0.260962990 0.667313100 0.532631170 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) 0.46403957 0.24645748 0.48612199 0.53262786 0.49650759 0.41168280 0.30639035 0.35304151 0.67790827 0.30859926 0.59335228 0.57306259 0.32630245 0.22933411 0.57320544 0.58741665 0.34414612 0.44277756 0.26145155 0.50988153 0.70560965 0.54814738 0.66132053 0.40154045 0.33538325 0.10437253 0.65264646 0.21486378 0.22182966 0.47518312 0.64738823 0.28626664 0.32055730 0.69145551 0.34785387 0.54952101 0.11384894 0.52242540 0.72588408 0.34303708 0.55461544 0.82091876 0.42048299 0.73341300 0.41167093 0.60406548 0.69045925 0.26324906 0.64362274 0.70992783 0.50688741 0.26096299 0.66731310 0.53263117 position of ions in cartesian coordinates (Angst): 4.64039570 2.46457480 4.86121990 5.32627860 4.96507590 4.11682800 3.06390350 3.53041510 6.77908270 3.08599260 5.93352280 5.73062590 3.26302450 2.29334110 5.73205440 5.87416650 3.44146120 4.42777560 2.61451550 5.09881530 7.05609650 5.48147380 6.61320530 4.01540450 3.35383250 1.04372530 6.52646460 2.14863780 2.21829660 4.75183120 6.47388230 2.86266640 3.20557300 6.91455510 3.47853870 5.49521010 1.13848940 5.22425400 7.25884080 3.43037080 5.54615440 8.20918760 4.20482990 7.33413000 4.11670930 6.04065480 6.90459250 2.63249060 6.43622740 7.09927830 5.06887410 2.60962990 6.67313100 5.32631170 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1344 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3643343E+03 (-0.1435239E+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 = 981.97488829 -Hartree energ DENC = -2775.55739898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98563670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01174164 eigenvalues EBANDS = -274.78187863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.33432373 eV energy without entropy = 364.34606537 energy(sigma->0) = 364.33823761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3631112E+03 (-0.3502116E+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 = 981.97488829 -Hartree energ DENC = -2775.55739898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98563670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00915128 eigenvalues EBANDS = -637.91401828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.22307700 eV energy without entropy = 1.21392572 energy(sigma->0) = 1.22002657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9697162E+02 (-0.9664274E+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 = 981.97488829 -Hartree energ DENC = -2775.55739898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98563670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02126062 eigenvalues EBANDS = -734.89775216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.74854754 eV energy without entropy = -95.76980816 energy(sigma->0) = -95.75563441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4366348E+01 (-0.4355333E+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 = 981.97488829 -Hartree energ DENC = -2775.55739898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98563670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02643136 eigenvalues EBANDS = -739.26927108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11489571 eV energy without entropy = -100.14132708 energy(sigma->0) = -100.12370617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8334893E-01 (-0.8331901E-01) number of electron 49.9999894 magnetization augmentation part 2.6829309 magnetization Broyden mixing: rms(total) = 0.22288E+01 rms(broyden)= 0.22278E+01 rms(prec ) = 0.27420E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2775.55739898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98563670 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02586014 eigenvalues EBANDS = -739.35204879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19824464 eV energy without entropy = -100.22410478 energy(sigma->0) = -100.20686469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8667322E+01 (-0.3073667E+01) number of electron 49.9999910 magnetization augmentation part 2.1225836 magnetization Broyden mixing: rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01 rms(prec ) = 0.12996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1746 1.1746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2879.57369623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.70008981 PAW double counting = 3109.00177194 -3047.43322878 entropy T*S EENTRO = 0.02888542 eigenvalues EBANDS = -631.86478462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53092298 eV energy without entropy = -91.55980840 energy(sigma->0) = -91.54055145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8529556E+00 (-0.1824180E+00) number of electron 49.9999912 magnetization augmentation part 2.0350674 magnetization Broyden mixing: rms(total) = 0.48279E+00 rms(broyden)= 0.48272E+00 rms(prec ) = 0.59229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2727 1.1366 1.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2906.95288594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.81439692 PAW double counting = 4733.14234518 -4671.70044276 entropy T*S EENTRO = 0.02958637 eigenvalues EBANDS = -605.62100661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67796735 eV energy without entropy = -90.70755373 energy(sigma->0) = -90.68782948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4031968E+00 (-0.5628611E-01) number of electron 49.9999912 magnetization augmentation part 2.0564112 magnetization Broyden mixing: rms(total) = 0.16499E+00 rms(broyden)= 0.16497E+00 rms(prec ) = 0.23143E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 2.1646 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2923.00462580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08020238 PAW double counting = 5464.51553313 -5403.08222359 entropy T*S EENTRO = 0.02861085 eigenvalues EBANDS = -590.42230700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27477054 eV energy without entropy = -90.30338139 energy(sigma->0) = -90.28430749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9675850E-01 (-0.1279746E-01) number of electron 49.9999912 magnetization augmentation part 2.0599519 magnetization Broyden mixing: rms(total) = 0.44222E-01 rms(broyden)= 0.44200E-01 rms(prec ) = 0.92461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.3487 1.1220 1.1220 1.2782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2939.17728329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07320852 PAW double counting = 5747.77919642 -5686.39723806 entropy T*S EENTRO = 0.02777388 eigenvalues EBANDS = -575.09370899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17801204 eV energy without entropy = -90.20578592 energy(sigma->0) = -90.18727000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8816309E-02 (-0.4492103E-02) number of electron 49.9999912 magnetization augmentation part 2.0506110 magnetization Broyden mixing: rms(total) = 0.34765E-01 rms(broyden)= 0.34751E-01 rms(prec ) = 0.63762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5053 2.0951 2.0951 0.9663 1.1851 1.1851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2947.03319694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40612939 PAW double counting = 5785.44659579 -5724.07793414 entropy T*S EENTRO = 0.02758304 eigenvalues EBANDS = -567.54841235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16919573 eV energy without entropy = -90.19677877 energy(sigma->0) = -90.17839008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5606800E-02 (-0.2028631E-02) number of electron 49.9999912 magnetization augmentation part 2.0588374 magnetization Broyden mixing: rms(total) = 0.23704E-01 rms(broyden)= 0.23684E-01 rms(prec ) = 0.44270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 2.4523 2.2796 0.9840 0.9840 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2949.03104858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36163578 PAW double counting = 5721.78515560 -5660.37297768 entropy T*S EENTRO = 0.02853374 eigenvalues EBANDS = -565.55614087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17480253 eV energy without entropy = -90.20333627 energy(sigma->0) = -90.18431378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.5887924E-04 (-0.7152454E-03) number of electron 49.9999912 magnetization augmentation part 2.0549147 magnetization Broyden mixing: rms(total) = 0.14924E-01 rms(broyden)= 0.14921E-01 rms(prec ) = 0.28250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 2.6759 2.6759 1.1801 1.1801 0.9366 0.9687 0.9687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2952.39289565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49195476 PAW double counting = 5742.13561027 -5680.72872453 entropy T*S EENTRO = 0.02838950 eigenvalues EBANDS = -562.31911748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17474365 eV energy without entropy = -90.20313315 energy(sigma->0) = -90.18420682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.3847776E-02 (-0.6099032E-03) number of electron 49.9999912 magnetization augmentation part 2.0533067 magnetization Broyden mixing: rms(total) = 0.10103E-01 rms(broyden)= 0.10088E-01 rms(prec ) = 0.18273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 2.9775 2.2573 1.8038 1.1713 1.1713 0.9418 0.9157 0.9157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2953.72595513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49163987 PAW double counting = 5724.82114102 -5663.40253116 entropy T*S EENTRO = 0.02799381 eigenvalues EBANDS = -561.00091933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17859143 eV energy without entropy = -90.20658524 energy(sigma->0) = -90.18792270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3281406E-02 (-0.8807283E-04) number of electron 49.9999912 magnetization augmentation part 2.0528840 magnetization Broyden mixing: rms(total) = 0.57383E-02 rms(broyden)= 0.57378E-02 rms(prec ) = 0.10812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7336 4.5423 2.6322 2.1814 1.1766 1.1766 1.0819 0.9295 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.05092746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53024274 PAW double counting = 5732.89802905 -5671.47800083 entropy T*S EENTRO = 0.02797381 eigenvalues EBANDS = -559.71922963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18187283 eV energy without entropy = -90.20984664 energy(sigma->0) = -90.19119744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2965818E-02 (-0.5951767E-04) number of electron 49.9999912 magnetization augmentation part 2.0528064 magnetization Broyden mixing: rms(total) = 0.24031E-02 rms(broyden)= 0.24010E-02 rms(prec ) = 0.52005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8060 5.3831 2.7062 2.2150 1.5930 1.1711 1.1711 1.0094 0.9243 0.9433 0.9433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.71767051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52813617 PAW double counting = 5725.19958854 -5663.77791942 entropy T*S EENTRO = 0.02797232 eigenvalues EBANDS = -559.05498523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18483865 eV energy without entropy = -90.21281098 energy(sigma->0) = -90.19416276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2240234E-02 (-0.2660550E-04) number of electron 49.9999912 magnetization augmentation part 2.0531603 magnetization Broyden mixing: rms(total) = 0.14766E-02 rms(broyden)= 0.14757E-02 rms(prec ) = 0.28347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8790 6.0802 2.9323 2.5065 1.8400 0.9470 0.9470 1.1740 1.1740 1.1751 0.9713 0.9215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.78991272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52054182 PAW double counting = 5726.14060534 -5664.71913860 entropy T*S EENTRO = 0.02799870 eigenvalues EBANDS = -558.97721290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18707889 eV energy without entropy = -90.21507758 energy(sigma->0) = -90.19641179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.8981136E-03 (-0.7254178E-05) number of electron 49.9999912 magnetization augmentation part 2.0531666 magnetization Broyden mixing: rms(total) = 0.12618E-02 rms(broyden)= 0.12617E-02 rms(prec ) = 0.18573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0084 6.7549 3.4458 2.6306 2.3516 1.7043 0.9455 0.9455 1.1739 1.1739 0.9361 1.0191 1.0191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.83196892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51979118 PAW double counting = 5727.52165936 -5666.10060914 entropy T*S EENTRO = 0.02795664 eigenvalues EBANDS = -558.93484560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18797700 eV energy without entropy = -90.21593364 energy(sigma->0) = -90.19729588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.4416013E-03 (-0.8994708E-05) number of electron 49.9999912 magnetization augmentation part 2.0529253 magnetization Broyden mixing: rms(total) = 0.70479E-03 rms(broyden)= 0.70383E-03 rms(prec ) = 0.98746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9307 6.9328 3.7649 2.5965 2.2438 1.5516 0.9460 0.9460 1.1665 1.1665 0.9842 0.9036 0.9483 0.9483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.80299314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51793811 PAW double counting = 5727.70441120 -5666.28329645 entropy T*S EENTRO = 0.02786852 eigenvalues EBANDS = -558.96238633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18841860 eV energy without entropy = -90.21628712 energy(sigma->0) = -90.19770811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2515269E-04 (-0.6361636E-06) number of electron 49.9999912 magnetization augmentation part 2.0529455 magnetization Broyden mixing: rms(total) = 0.61361E-03 rms(broyden)= 0.61354E-03 rms(prec ) = 0.84679E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9383 7.3208 3.8674 2.6143 2.1605 1.3137 1.3137 0.9433 0.9433 1.4462 1.1625 1.1625 0.9754 0.9754 0.9375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.79847252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51750819 PAW double counting = 5727.51437559 -5666.09324898 entropy T*S EENTRO = 0.02787406 eigenvalues EBANDS = -558.96651958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18844375 eV energy without entropy = -90.21631781 energy(sigma->0) = -90.19773511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.6049910E-04 (-0.1010785E-05) number of electron 49.9999912 magnetization augmentation part 2.0530265 magnetization Broyden mixing: rms(total) = 0.38928E-03 rms(broyden)= 0.38895E-03 rms(prec ) = 0.55972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9673 7.6058 4.4388 2.5748 2.5168 1.7791 1.5271 1.1721 1.1721 0.9773 0.9773 0.9218 0.9388 0.9388 0.9847 0.9847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.79275738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51727615 PAW double counting = 5727.30562145 -5665.88448776 entropy T*S EENTRO = 0.02788379 eigenvalues EBANDS = -558.97207998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18850425 eV energy without entropy = -90.21638804 energy(sigma->0) = -90.19779885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.4969270E-04 (-0.5962775E-06) number of electron 49.9999912 magnetization augmentation part 2.0530119 magnetization Broyden mixing: rms(total) = 0.29955E-03 rms(broyden)= 0.29947E-03 rms(prec ) = 0.40825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9697 7.7161 4.7310 2.7591 2.4266 2.1213 1.6885 1.0447 1.0447 0.9450 0.9450 1.1693 1.1693 0.9953 0.9953 0.8819 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.78734612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51722318 PAW double counting = 5727.13591370 -5665.71481670 entropy T*S EENTRO = 0.02786698 eigenvalues EBANDS = -558.97743446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18855395 eV energy without entropy = -90.21642092 energy(sigma->0) = -90.19784294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1393812E-04 (-0.3092433E-06) number of electron 49.9999912 magnetization augmentation part 2.0530091 magnetization Broyden mixing: rms(total) = 0.14072E-03 rms(broyden)= 0.14041E-03 rms(prec ) = 0.22486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9595 7.7737 4.8738 2.7916 2.4210 2.4210 1.5898 1.1168 1.1168 0.9455 0.9455 1.1804 1.1804 1.1757 0.9776 0.9090 0.9464 0.9464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.78463081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51721761 PAW double counting = 5727.12733353 -5665.70619826 entropy T*S EENTRO = 0.02784085 eigenvalues EBANDS = -558.98017029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18856788 eV energy without entropy = -90.21640873 energy(sigma->0) = -90.19784817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5614127E-05 (-0.2084798E-06) number of electron 49.9999912 magnetization augmentation part 2.0530091 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.97488829 -Hartree energ DENC = -2955.78357338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51721736 PAW double counting = 5727.08710008 -5665.66592592 entropy T*S EENTRO = 0.02781255 eigenvalues EBANDS = -558.98124367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18857350 eV energy without entropy = -90.21638605 energy(sigma->0) = -90.19784435 -------------------------------------------------------------------------------------------------------- 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 -79.6849 2 -79.5157 3 -79.5073 4 -79.5891 5 -93.0138 6 -93.0705 7 -92.9187 8 -92.7054 9 -39.6220 10 -39.5570 11 -39.6295 12 -39.6569 13 -39.5491 14 -39.3865 15 -39.8342 16 -39.3449 17 -39.6176 18 -44.0236 E-fermi : -5.6855 XC(G=0): -2.6434 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2085 2.00000 2 -23.9419 2.00000 3 -23.4897 2.00000 4 -23.2172 2.00000 5 -14.0731 2.00000 6 -13.3694 2.00000 7 -12.6487 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-.213E+02 0.280E+02 0.879E+01 -.603E-02 0.663E-02 0.710E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64040 2.46457 4.86122 0.106909 -0.058956 0.046899 5.32628 4.96508 4.11683 0.182258 -0.103588 0.031507 3.06390 3.53042 6.77908 -0.243116 0.230876 0.206891 3.08599 5.93352 5.73063 0.007826 0.342271 -0.328640 3.26302 2.29334 5.73205 -0.127987 0.025348 -0.012171 5.87417 3.44146 4.42778 0.011287 0.544707 -0.155432 2.61452 5.09882 7.05610 0.082761 -0.455613 0.117698 5.48147 6.61321 4.01540 0.664425 -0.422462 -0.468200 3.35383 1.04373 6.52646 0.048264 -0.059244 0.030020 2.14864 2.21830 4.75183 -0.113554 0.024768 -0.006367 6.47388 2.86267 3.20557 -0.000554 -0.026097 -0.194503 6.91456 3.47854 5.49521 -0.073802 0.058304 0.122580 1.13849 5.22425 7.25884 0.091454 -0.066414 0.063829 3.43037 5.54615 8.20919 -0.124049 -0.005699 0.158537 4.20483 7.33413 4.11671 -0.205927 0.131912 -0.065003 6.04065 6.90459 2.63249 -0.057609 -0.017076 0.391455 6.43623 7.09928 5.06887 -0.141134 -0.025066 -0.098545 2.60963 6.67313 5.32631 -0.107452 -0.117969 0.159445 ----------------------------------------------------------------------------------- total drift: 0.011388 0.006477 0.003741 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1885734983 eV energy without entropy= -90.2163860518 energy(sigma->0) = -90.19784435 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.980 0.005 4.221 2 1.231 2.969 0.004 4.205 3 1.234 2.978 0.005 4.216 4 1.241 2.969 0.010 4.220 5 0.671 0.963 0.314 1.949 6 0.668 0.958 0.310 1.936 7 0.674 0.961 0.303 1.938 8 0.684 0.962 0.199 1.845 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 0.154 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.154 0.001 0.000 0.154 15 0.154 0.001 0.000 0.155 16 0.148 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 162.347 User time (sec): 161.482 System time (sec): 0.864 Elapsed time (sec): 162.552 Maximum memory used (kb): 888616. Average memory used (kb): N/A Minor page faults: 113703 Major page faults: 0 Voluntary context switches: 4706