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 05:01:34 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 0.474 0.238 0.487- 6 1.64 5 1.65 2 0.546 0.496 0.490- 6 1.64 8 1.65 3 0.291 0.363 0.645- 5 1.63 7 1.64 4 0.210 0.591 0.520- 18 0.97 7 1.65 5 0.328 0.226 0.565- 10 1.49 9 1.50 3 1.63 1 1.65 6 0.598 0.342 0.465- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.252 0.521 0.664- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.557 0.652 0.438- 17 1.48 16 1.49 15 1.49 2 1.65 9 0.339 0.114 0.664- 5 1.50 10 0.225 0.201 0.460- 5 1.49 11 0.646 0.330 0.324- 6 1.49 12 0.706 0.313 0.564- 6 1.49 13 0.135 0.524 0.754- 7 1.48 14 0.369 0.594 0.721- 7 1.49 15 0.461 0.726 0.525- 8 1.49 16 0.517 0.667 0.295- 8 1.49 17 0.695 0.705 0.455- 8 1.48 18 0.263 0.667 0.495- 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) 0.473532820 0.238151520 0.487058020 0.546242970 0.496255250 0.489710280 0.290543210 0.362606940 0.644934980 0.209770030 0.590610370 0.520472820 0.328439810 0.225957980 0.564597820 0.598167970 0.342419690 0.464576240 0.252330420 0.521348920 0.664187210 0.556888350 0.652469680 0.438096110 0.339060080 0.114408790 0.663773050 0.224722660 0.200723750 0.460263090 0.645741750 0.330389610 0.323727600 0.705705650 0.313437740 0.564039410 0.134691420 0.524018050 0.753942900 0.368517710 0.594195510 0.721363280 0.460640320 0.726056470 0.525433880 0.517070150 0.667459600 0.295098690 0.694662560 0.704763600 0.454768120 0.263358130 0.667244480 0.495014640 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) 0.47353282 0.23815152 0.48705802 0.54624297 0.49625525 0.48971028 0.29054321 0.36260694 0.64493498 0.20977003 0.59061037 0.52047282 0.32843981 0.22595798 0.56459782 0.59816797 0.34241969 0.46457624 0.25233042 0.52134892 0.66418721 0.55688835 0.65246968 0.43809611 0.33906008 0.11440879 0.66377305 0.22472266 0.20072375 0.46026309 0.64574175 0.33038961 0.32372760 0.70570565 0.31343774 0.56403941 0.13469142 0.52401805 0.75394290 0.36851771 0.59419551 0.72136328 0.46064032 0.72605647 0.52543388 0.51707015 0.66745960 0.29509869 0.69466256 0.70476360 0.45476812 0.26335813 0.66724448 0.49501464 position of ions in cartesian coordinates (Angst): 4.73532820 2.38151520 4.87058020 5.46242970 4.96255250 4.89710280 2.90543210 3.62606940 6.44934980 2.09770030 5.90610370 5.20472820 3.28439810 2.25957980 5.64597820 5.98167970 3.42419690 4.64576240 2.52330420 5.21348920 6.64187210 5.56888350 6.52469680 4.38096110 3.39060080 1.14408790 6.63773050 2.24722660 2.00723750 4.60263090 6.45741750 3.30389610 3.23727600 7.05705650 3.13437740 5.64039410 1.34691420 5.24018050 7.53942900 3.68517710 5.94195510 7.21363280 4.60640320 7.26056470 5.25433880 5.17070150 6.67459600 2.95098690 6.94662560 7.04763600 4.54768120 2.63358130 6.67244480 4.95014640 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1341 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3698274E+03 (-0.1430187E+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 = 985.77790871 -Hartree energ DENC = -2779.35252865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06819398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01837740 eigenvalues EBANDS = -269.37261671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.82739791 eV energy without entropy = 369.84577531 energy(sigma->0) = 369.83352371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3664713E+03 (-0.3538210E+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 = 985.77790871 -Hartree energ DENC = -2779.35252865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06819398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00914878 eigenvalues EBANDS = -635.87146283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.35607796 eV energy without entropy = 3.34692919 energy(sigma->0) = 3.35302837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9874368E+02 (-0.9841622E+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 = 985.77790871 -Hartree energ DENC = -2779.35252865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06819398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01541065 eigenvalues EBANDS = -734.62140801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.38760535 eV energy without entropy = -95.40301599 energy(sigma->0) = -95.39274223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4642082E+01 (-0.4630929E+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 = 985.77790871 -Hartree energ DENC = -2779.35252865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06819398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01867562 eigenvalues EBANDS = -739.26675499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.02968735 eV energy without entropy = -100.04836297 energy(sigma->0) = -100.03591256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9419538E-01 (-0.9414419E-01) number of electron 50.0000020 magnetization augmentation part 2.6678717 magnetization Broyden mixing: rms(total) = 0.22207E+01 rms(broyden)= 0.22197E+01 rms(prec ) = 0.27281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2779.35252865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06819398 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01843156 eigenvalues EBANDS = -739.36070631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12388273 eV energy without entropy = -100.14231430 energy(sigma->0) = -100.13002659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8545882E+01 (-0.3073702E+01) number of electron 50.0000011 magnetization augmentation part 2.1108068 magnetization Broyden mixing: rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01 rms(prec ) = 0.13006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 1.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2881.76990803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.77477895 PAW double counting = 3105.83810921 -3044.24267054 entropy T*S EENTRO = 0.02286683 eigenvalues EBANDS = -633.61423739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.57800107 eV energy without entropy = -91.60086789 energy(sigma->0) = -91.58562334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7943379E+00 (-0.1876335E+00) number of electron 50.0000010 magnetization augmentation part 2.0203512 magnetization Broyden mixing: rms(total) = 0.48327E+00 rms(broyden)= 0.48320E+00 rms(prec ) = 0.58944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2608 1.1480 1.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2908.42642184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.86482539 PAW double counting = 4742.24075423 -4680.76260874 entropy T*S EENTRO = 0.02267730 eigenvalues EBANDS = -608.13594939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78366316 eV energy without entropy = -90.80634046 energy(sigma->0) = -90.79122226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3757243E+00 (-0.5359534E-01) number of electron 50.0000011 magnetization augmentation part 2.0447100 magnetization Broyden mixing: rms(total) = 0.16965E+00 rms(broyden)= 0.16963E+00 rms(prec ) = 0.23207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2029 1.1014 1.1014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2923.19049439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05776223 PAW double counting = 5445.16009363 -5383.68206215 entropy T*S EENTRO = 0.02168260 eigenvalues EBANDS = -594.18798072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40793890 eV energy without entropy = -90.42962149 energy(sigma->0) = -90.41516643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9019808E-01 (-0.1371376E-01) number of electron 50.0000012 magnetization augmentation part 2.0476227 magnetization Broyden mixing: rms(total) = 0.42809E-01 rms(broyden)= 0.42786E-01 rms(prec ) = 0.87362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 2.3935 1.1083 1.1083 1.5068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2939.54527553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08937013 PAW double counting = 5759.50569339 -5698.08748469 entropy T*S EENTRO = 0.02239028 eigenvalues EBANDS = -578.71549431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31774081 eV energy without entropy = -90.34013110 energy(sigma->0) = -90.32520424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8039499E-02 (-0.4724860E-02) number of electron 50.0000012 magnetization augmentation part 2.0369982 magnetization Broyden mixing: rms(total) = 0.31868E-01 rms(broyden)= 0.31854E-01 rms(prec ) = 0.55068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5781 2.3319 2.3319 0.9441 1.1413 1.1413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2948.74644205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46473672 PAW double counting = 5797.41210435 -5736.00816085 entropy T*S EENTRO = 0.02326621 eigenvalues EBANDS = -569.86826560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30970132 eV energy without entropy = -90.33296753 energy(sigma->0) = -90.31745672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3876578E-02 (-0.7694812E-03) number of electron 50.0000012 magnetization augmentation part 2.0402807 magnetization Broyden mixing: rms(total) = 0.12656E-01 rms(broyden)= 0.12652E-01 rms(prec ) = 0.31658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5628 2.6690 1.9954 1.0069 1.2544 1.2254 1.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2949.82677835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39803722 PAW double counting = 5734.95793458 -5673.51539864 entropy T*S EENTRO = 0.02342579 eigenvalues EBANDS = -568.76385840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31357789 eV energy without entropy = -90.33700369 energy(sigma->0) = -90.32138649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.2532207E-02 (-0.5665462E-03) number of electron 50.0000012 magnetization augmentation part 2.0434078 magnetization Broyden mixing: rms(total) = 0.12271E-01 rms(broyden)= 0.12263E-01 rms(prec ) = 0.23021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 2.7780 2.5308 0.9617 1.1348 1.1348 1.1177 1.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2952.45482504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48000573 PAW double counting = 5739.43985430 -5677.98834354 entropy T*S EENTRO = 0.02336379 eigenvalues EBANDS = -566.22922524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31611010 eV energy without entropy = -90.33947389 energy(sigma->0) = -90.32389803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2512949E-02 (-0.1440079E-03) number of electron 50.0000012 magnetization augmentation part 2.0416601 magnetization Broyden mixing: rms(total) = 0.72292E-02 rms(broyden)= 0.72277E-02 rms(prec ) = 0.14637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7045 3.5981 2.3996 2.3181 0.9475 1.0952 1.0952 1.0911 1.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2953.57165737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47888839 PAW double counting = 5724.36597801 -5662.91264821 entropy T*S EENTRO = 0.02343499 eigenvalues EBANDS = -565.11567876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31862305 eV energy without entropy = -90.34205804 energy(sigma->0) = -90.32643471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.3545668E-02 (-0.1218362E-03) number of electron 50.0000012 magnetization augmentation part 2.0406033 magnetization Broyden mixing: rms(total) = 0.49354E-02 rms(broyden)= 0.49331E-02 rms(prec ) = 0.82610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7566 4.5690 2.4629 2.4629 1.1441 1.1441 1.1138 0.9066 1.0031 1.0031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.09646260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51261111 PAW double counting = 5734.51377574 -5673.05998306 entropy T*S EENTRO = 0.02344321 eigenvalues EBANDS = -563.62861301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32216872 eV energy without entropy = -90.34561192 energy(sigma->0) = -90.32998312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2443011E-02 (-0.3297966E-04) number of electron 50.0000012 magnetization augmentation part 2.0399519 magnetization Broyden mixing: rms(total) = 0.37182E-02 rms(broyden)= 0.37173E-02 rms(prec ) = 0.57536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8611 5.6733 2.7287 2.2961 1.7047 1.0907 1.0907 1.0992 1.0992 0.9142 0.9142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.50569393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51839359 PAW double counting = 5735.42890493 -5673.97749905 entropy T*S EENTRO = 0.02338692 eigenvalues EBANDS = -563.22516409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32461173 eV energy without entropy = -90.34799865 energy(sigma->0) = -90.33240737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1613665E-02 (-0.4808799E-04) number of electron 50.0000012 magnetization augmentation part 2.0413467 magnetization Broyden mixing: rms(total) = 0.26918E-02 rms(broyden)= 0.26888E-02 rms(prec ) = 0.38578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9019 6.3039 3.0816 2.4808 1.9333 1.0220 1.0220 1.1355 1.1355 0.9996 0.9676 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.42613191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50320887 PAW double counting = 5730.41089409 -5668.95597637 entropy T*S EENTRO = 0.02332460 eigenvalues EBANDS = -563.29460459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32622539 eV energy without entropy = -90.34955000 energy(sigma->0) = -90.33400026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7311319E-03 (-0.9746196E-05) number of electron 50.0000012 magnetization augmentation part 2.0416677 magnetization Broyden mixing: rms(total) = 0.25026E-02 rms(broyden)= 0.25024E-02 rms(prec ) = 0.31783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8759 6.5790 3.2205 2.5009 2.0646 1.0514 1.0514 1.1428 1.1428 1.2017 0.9089 0.8236 0.8236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.44143329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50095959 PAW double counting = 5731.73224985 -5670.27695374 entropy T*S EENTRO = 0.02334630 eigenvalues EBANDS = -563.27818513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32695653 eV energy without entropy = -90.35030283 energy(sigma->0) = -90.33473863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2187521E-03 (-0.8976216E-05) number of electron 50.0000012 magnetization augmentation part 2.0412819 magnetization Broyden mixing: rms(total) = 0.12588E-02 rms(broyden)= 0.12574E-02 rms(prec ) = 0.16474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 6.8373 3.6169 2.5949 2.0741 1.5472 1.0978 1.0978 0.9314 0.9314 1.0324 1.0324 0.9643 0.9643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.45369677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50188026 PAW double counting = 5733.40346668 -5671.94866429 entropy T*S EENTRO = 0.02335832 eigenvalues EBANDS = -563.26657938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32717528 eV energy without entropy = -90.35053360 energy(sigma->0) = -90.33496139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1479628E-03 (-0.2464152E-05) number of electron 50.0000012 magnetization augmentation part 2.0410255 magnetization Broyden mixing: rms(total) = 0.44936E-03 rms(broyden)= 0.44849E-03 rms(prec ) = 0.65715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9389 7.4027 3.9555 2.6470 2.4349 1.7117 1.0880 1.0880 0.9219 0.9509 0.9509 1.0355 1.0355 0.9608 0.9608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.47302149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50325469 PAW double counting = 5734.34948158 -5672.89507266 entropy T*S EENTRO = 0.02333945 eigenvalues EBANDS = -563.24836470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32732324 eV energy without entropy = -90.35066269 energy(sigma->0) = -90.33510306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8520384E-04 (-0.1061202E-05) number of electron 50.0000012 magnetization augmentation part 2.0409647 magnetization Broyden mixing: rms(total) = 0.38345E-03 rms(broyden)= 0.38337E-03 rms(prec ) = 0.49765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9677 7.7055 4.3518 2.6717 2.5295 1.8305 1.0851 1.0851 1.2640 1.1299 1.1299 0.9405 0.9391 0.9391 0.9568 0.9568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.45420359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50244502 PAW double counting = 5734.19984221 -5672.74531431 entropy T*S EENTRO = 0.02334081 eigenvalues EBANDS = -563.26657849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32740844 eV energy without entropy = -90.35074925 energy(sigma->0) = -90.33518871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3153967E-04 (-0.4696902E-06) number of electron 50.0000012 magnetization augmentation part 2.0409589 magnetization Broyden mixing: rms(total) = 0.23169E-03 rms(broyden)= 0.23160E-03 rms(prec ) = 0.28868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0036 7.8474 4.6823 2.7593 2.7593 2.1822 1.7458 0.9714 0.9714 1.0781 1.0781 1.1047 1.1047 0.9760 0.9760 0.9107 0.9107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.44510984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50217876 PAW double counting = 5733.86515895 -5672.41071613 entropy T*S EENTRO = 0.02333916 eigenvalues EBANDS = -563.27535079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32743998 eV energy without entropy = -90.35077915 energy(sigma->0) = -90.33521971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1153842E-04 (-0.2299078E-06) number of electron 50.0000012 magnetization augmentation part 2.0409988 magnetization Broyden mixing: rms(total) = 0.10012E-03 rms(broyden)= 0.10001E-03 rms(prec ) = 0.13135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9757 7.8974 4.8024 2.9020 2.3926 2.3926 1.7682 0.9674 0.9674 1.1052 1.1052 1.1652 1.1652 1.0976 1.0976 0.9381 0.9381 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.44242045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50203228 PAW double counting = 5733.38139976 -5671.92699411 entropy T*S EENTRO = 0.02334013 eigenvalues EBANDS = -563.27786905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32745152 eV energy without entropy = -90.35079165 energy(sigma->0) = -90.33523157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1340939E-05 (-0.6031590E-07) number of electron 50.0000012 magnetization augmentation part 2.0409988 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 985.77790871 -Hartree energ DENC = -2955.44626320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50221539 PAW double counting = 5733.36159348 -5671.90720146 entropy T*S EENTRO = 0.02334099 eigenvalues EBANDS = -563.27419797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32745286 eV energy without entropy = -90.35079386 energy(sigma->0) = -90.33523319 -------------------------------------------------------------------------------------------------------- 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 -79.6787 2 -79.7661 3 -79.5860 4 -79.5258 5 -93.1087 6 -93.1537 7 -92.8534 8 -92.9435 9 -39.6597 10 -39.6223 11 -39.6838 12 -39.6513 13 -39.3886 14 -39.5264 15 -40.0323 16 -39.8901 17 -39.9397 18 -43.8765 E-fermi : -5.7277 XC(G=0): -2.6267 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2117 2.00000 2 -24.0071 2.00000 3 -23.6694 2.00000 4 -23.3280 2.00000 5 -14.0422 2.00000 6 -13.4537 2.00000 7 -12.5148 2.00000 8 -11.4889 2.00000 9 -10.6093 2.00000 10 -9.7993 2.00000 11 -9.6858 2.00000 12 -9.2604 2.00000 13 -8.8433 2.00000 14 -8.7991 2.00000 15 -8.4818 2.00000 16 -7.9667 2.00000 17 -7.9385 2.00000 18 -7.7401 2.00000 19 -7.1879 2.00000 20 -6.9699 2.00000 21 -6.7100 2.00000 22 -6.6424 2.00000 23 -6.3623 2.00007 24 -6.0344 2.05228 25 -5.8758 1.94658 26 -0.1021 0.00000 27 0.0657 0.00000 28 0.4175 0.00000 29 0.6446 0.00000 30 0.8339 0.00000 31 1.3265 0.00000 32 1.3830 0.00000 33 1.4990 0.00000 34 1.5558 0.00000 35 1.7751 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2122 2.00000 2 -24.0075 2.00000 3 -23.6700 2.00000 4 -23.3285 2.00000 5 -14.0424 2.00000 6 -13.4540 2.00000 7 -12.5154 2.00000 8 -11.4889 2.00000 9 -10.6098 2.00000 10 -9.7992 2.00000 11 -9.6850 2.00000 12 -9.2619 2.00000 13 -8.8435 2.00000 14 -8.8016 2.00000 15 -8.4819 2.00000 16 -7.9663 2.00000 17 -7.9392 2.00000 18 -7.7391 2.00000 19 -7.1894 2.00000 20 -6.9715 2.00000 21 -6.7092 2.00000 22 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0.333E+02 0.280E+02 0.184E+00 0.397E-04 -.150E-03 0.182E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73533 2.38152 4.87058 -0.011397 0.042442 0.056623 5.46243 4.96255 4.89710 0.092136 0.090141 -0.109897 2.90543 3.62607 6.44935 -0.028775 0.050346 0.083486 2.09770 5.90610 5.20473 -0.118978 0.001466 -0.070188 3.28440 2.25958 5.64598 0.019257 -0.028828 -0.079301 5.98168 3.42420 4.64576 0.091710 -0.047746 -0.026615 2.52330 5.21349 6.64187 -0.051750 -0.221965 0.157849 5.56888 6.52470 4.38096 -0.144015 -0.114036 0.074000 3.39060 1.14409 6.63773 -0.039972 0.098396 -0.106162 2.24723 2.00724 4.60263 0.031785 -0.075439 0.065624 6.45742 3.30390 3.23728 0.010139 -0.080728 0.050424 7.05706 3.13438 5.64039 -0.047787 -0.032612 -0.085094 1.34691 5.24018 7.53943 -0.074552 0.007769 0.068606 3.68518 5.94196 7.21363 0.048929 -0.005640 0.077192 4.60640 7.26056 5.25434 0.064364 0.207718 -0.087953 5.17070 6.67460 2.95099 -0.030340 -0.052049 -0.014086 6.94663 7.04764 4.54768 0.108445 0.082382 0.070317 2.63358 6.67244 4.95015 0.080802 0.078384 -0.124825 ----------------------------------------------------------------------------------- total drift: -0.005938 -0.002776 0.006400 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3274528640 eV energy without entropy= -90.3507938551 energy(sigma->0) = -90.33523319 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.971 0.005 4.213 2 1.235 2.973 0.005 4.213 3 1.232 2.986 0.004 4.222 4 1.246 2.947 0.011 4.204 5 0.670 0.953 0.309 1.932 6 0.672 0.957 0.307 1.936 7 0.674 0.965 0.302 1.942 8 0.688 0.981 0.204 1.874 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.154 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 159.513 User time (sec): 158.649 System time (sec): 0.864 Elapsed time (sec): 159.697 Maximum memory used (kb): 889636. Average memory used (kb): N/A Minor page faults: 176890 Major page faults: 0 Voluntary context switches: 2433