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 2024.09.29 23:30:40 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 0.468 0.232 0.480- 5 1.64 6 1.65 2 0.531 0.476 0.387- 6 1.63 8 1.65 3 0.329 0.371 0.666- 7 1.64 5 1.65 4 0.316 0.618 0.584- 18 0.98 7 1.65 5 0.331 0.238 0.569- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.591 0.332 0.434- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.272 0.519 0.708- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.528 0.641 0.389- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.328 0.120 0.660- 5 1.49 10 0.213 0.240 0.478- 5 1.49 11 0.658 0.268 0.319- 6 1.48 12 0.683 0.352 0.549- 6 1.49 13 0.124 0.515 0.721- 7 1.49 14 0.338 0.561 0.835- 7 1.49 15 0.391 0.694 0.372- 8 1.49 16 0.608 0.690 0.274- 8 1.49 17 0.593 0.692 0.515- 8 1.50 18 0.309 0.716 0.591- 4 0.98 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) 0.468368650 0.231787080 0.480329960 0.530525510 0.476079640 0.387086390 0.329028030 0.370758370 0.666239050 0.315571420 0.618114910 0.584460230 0.330548720 0.237725850 0.569464410 0.590752610 0.331637250 0.434123700 0.272484750 0.518505580 0.708085630 0.528003580 0.640866010 0.389337900 0.328124250 0.119628520 0.659814250 0.212851230 0.240115870 0.477674810 0.658033640 0.267635060 0.318606390 0.683060370 0.352372050 0.548984150 0.123783630 0.514653050 0.720629690 0.338155250 0.560938390 0.835181440 0.390592230 0.694485040 0.371916810 0.608231020 0.689624620 0.274024210 0.592688680 0.692076630 0.514512510 0.309282530 0.715514040 0.590586480 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) 0.46836865 0.23178708 0.48032996 0.53052551 0.47607964 0.38708639 0.32902803 0.37075837 0.66623905 0.31557142 0.61811491 0.58446023 0.33054872 0.23772585 0.56946441 0.59075261 0.33163725 0.43412370 0.27248475 0.51850558 0.70808563 0.52800358 0.64086601 0.38933790 0.32812425 0.11962852 0.65981425 0.21285123 0.24011587 0.47767481 0.65803364 0.26763506 0.31860639 0.68306037 0.35237205 0.54898415 0.12378363 0.51465305 0.72062969 0.33815525 0.56093839 0.83518144 0.39059223 0.69448504 0.37191681 0.60823102 0.68962462 0.27402421 0.59268868 0.69207663 0.51451251 0.30928253 0.71551404 0.59058648 position of ions in cartesian coordinates (Angst): 4.68368650 2.31787080 4.80329960 5.30525510 4.76079640 3.87086390 3.29028030 3.70758370 6.66239050 3.15571420 6.18114910 5.84460230 3.30548720 2.37725850 5.69464410 5.90752610 3.31637250 4.34123700 2.72484750 5.18505580 7.08085630 5.28003580 6.40866010 3.89337900 3.28124250 1.19628520 6.59814250 2.12851230 2.40115870 4.77674810 6.58033640 2.67635060 3.18606390 6.83060370 3.52372050 5.48984150 1.23783630 5.14653050 7.20629690 3.38155250 5.60938390 8.35181440 3.90592230 6.94485040 3.71916810 6.08231020 6.89624620 2.74024210 5.92688680 6.92076630 5.14512510 3.09282530 7.15514040 5.90586480 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3678427E+03 (-0.1432094E+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 = 983.44452307 -Hartree energ DENC = -2776.95399226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04114988 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00740781 eigenvalues EBANDS = -271.40636217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.84272871 eV energy without entropy = 367.85013652 energy(sigma->0) = 367.84519798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3639411E+03 (-0.3506681E+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 = 983.44452307 -Hartree energ DENC = -2776.95399226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04114988 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144980 eigenvalues EBANDS = -635.35632535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.90162313 eV energy without entropy = 3.90017333 energy(sigma->0) = 3.90113986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9937268E+02 (-0.9904439E+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 = 983.44452307 -Hartree energ DENC = -2776.95399226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04114988 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02364889 eigenvalues EBANDS = -734.75120708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.47105951 eV energy without entropy = -95.49470839 energy(sigma->0) = -95.47894247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4620254E+01 (-0.4609732E+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 = 983.44452307 -Hartree energ DENC = -2776.95399226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04114988 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03131142 eigenvalues EBANDS = -739.37912346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.09131335 eV energy without entropy = -100.12262477 energy(sigma->0) = -100.10175049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8912261E-01 (-0.8908467E-01) number of electron 50.0000068 magnetization augmentation part 2.6726729 magnetization Broyden mixing: rms(total) = 0.22256E+01 rms(broyden)= 0.22245E+01 rms(prec ) = 0.27358E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2776.95399226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04114988 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03075671 eigenvalues EBANDS = -739.46769135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18043596 eV energy without entropy = -100.21119267 energy(sigma->0) = -100.19068820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8591085E+01 (-0.3068193E+01) number of electron 50.0000059 magnetization augmentation part 2.1157969 magnetization Broyden mixing: rms(total) = 0.11646E+01 rms(broyden)= 0.11642E+01 rms(prec ) = 0.13013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 1.1783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2880.08650606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.72919242 PAW double counting = 3110.19716270 -3048.61585054 entropy T*S EENTRO = 0.02678615 eigenvalues EBANDS = -632.91981000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58935107 eV energy without entropy = -91.61613722 energy(sigma->0) = -91.59827979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8500587E+00 (-0.1840017E+00) number of electron 50.0000059 magnetization augmentation part 2.0267525 magnetization Broyden mixing: rms(total) = 0.48272E+00 rms(broyden)= 0.48265E+00 rms(prec ) = 0.59238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 1.1431 1.3991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2907.24106257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.84721496 PAW double counting = 4746.62834762 -4685.17311364 entropy T*S EENTRO = 0.02620970 eigenvalues EBANDS = -606.90656269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73929236 eV energy without entropy = -90.76550206 energy(sigma->0) = -90.74802893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4041340E+00 (-0.5712982E-01) number of electron 50.0000059 magnetization augmentation part 2.0497983 magnetization Broyden mixing: rms(total) = 0.16527E+00 rms(broyden)= 0.16526E+00 rms(prec ) = 0.23090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.1969 1.1038 1.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2922.67507305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.09048898 PAW double counting = 5467.55466329 -5406.10289720 entropy T*S EENTRO = 0.02589492 eigenvalues EBANDS = -592.30790957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33515836 eV energy without entropy = -90.36105328 energy(sigma->0) = -90.34379000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9467786E-01 (-0.1410108E-01) number of electron 50.0000058 magnetization augmentation part 2.0534210 magnetization Broyden mixing: rms(total) = 0.43846E-01 rms(broyden)= 0.43821E-01 rms(prec ) = 0.91011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 2.3454 1.1166 1.1166 1.3916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2938.98831790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11262848 PAW double counting = 5769.39165429 -5707.99379547 entropy T*S EENTRO = 0.02569015 eigenvalues EBANDS = -576.86801431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24048050 eV energy without entropy = -90.26617065 energy(sigma->0) = -90.24904388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7808383E-02 (-0.4729165E-02) number of electron 50.0000058 magnetization augmentation part 2.0426216 magnetization Broyden mixing: rms(total) = 0.33467E-01 rms(broyden)= 0.33450E-01 rms(prec ) = 0.59006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 2.2515 2.2515 0.9029 1.1209 1.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2947.82662277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47436756 PAW double counting = 5801.66649433 -5740.28236034 entropy T*S EENTRO = 0.02542412 eigenvalues EBANDS = -568.36964927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23267212 eV energy without entropy = -90.25809624 energy(sigma->0) = -90.24114682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3419050E-02 (-0.6973935E-03) number of electron 50.0000058 magnetization augmentation part 2.0456693 magnetization Broyden mixing: rms(total) = 0.11830E-01 rms(broyden)= 0.11827E-01 rms(prec ) = 0.33329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5548 2.7041 2.2204 1.0410 1.0410 1.1612 1.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2949.46469668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44161844 PAW double counting = 5750.23133363 -5688.81179787 entropy T*S EENTRO = 0.02627493 eigenvalues EBANDS = -566.73849788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23609117 eV energy without entropy = -90.26236610 energy(sigma->0) = -90.24484948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2848041E-02 (-0.5331512E-03) number of electron 50.0000058 magnetization augmentation part 2.0482572 magnetization Broyden mixing: rms(total) = 0.12462E-01 rms(broyden)= 0.12457E-01 rms(prec ) = 0.23916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5659 2.7309 2.7309 0.9671 1.1852 1.1852 1.0810 1.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2952.21627692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51635371 PAW double counting = 5747.04362180 -5685.61186971 entropy T*S EENTRO = 0.02637835 eigenvalues EBANDS = -564.07682070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23893921 eV energy without entropy = -90.26531756 energy(sigma->0) = -90.24773199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4222224E-02 (-0.2121341E-03) number of electron 50.0000058 magnetization augmentation part 2.0466036 magnetization Broyden mixing: rms(total) = 0.90737E-02 rms(broyden)= 0.90695E-02 rms(prec ) = 0.15660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6779 3.6539 2.5350 2.1280 0.9126 1.0749 1.0749 1.0221 1.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2953.51152515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51256003 PAW double counting = 5731.65970504 -5670.22359091 entropy T*S EENTRO = 0.02582358 eigenvalues EBANDS = -562.78580829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24316143 eV energy without entropy = -90.26898501 energy(sigma->0) = -90.25176929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2721976E-02 (-0.9605141E-04) number of electron 50.0000058 magnetization augmentation part 2.0460572 magnetization Broyden mixing: rms(total) = 0.64050E-02 rms(broyden)= 0.64040E-02 rms(prec ) = 0.10014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7306 4.5255 2.5741 2.2874 1.1686 1.1686 1.0447 0.9238 0.9416 0.9416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2954.76503731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54765026 PAW double counting = 5742.42307074 -5680.98644240 entropy T*S EENTRO = 0.02590354 eigenvalues EBANDS = -561.57070250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24588341 eV energy without entropy = -90.27178695 energy(sigma->0) = -90.25451792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2496293E-02 (-0.6874972E-04) number of electron 50.0000058 magnetization augmentation part 2.0459502 magnetization Broyden mixing: rms(total) = 0.29936E-02 rms(broyden)= 0.29899E-02 rms(prec ) = 0.52929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7908 5.2483 2.6099 2.2415 1.5470 1.1666 1.1666 0.9509 0.9860 0.9958 0.9958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.16787540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55227507 PAW double counting = 5741.67311487 -5680.23821554 entropy T*S EENTRO = 0.02610972 eigenvalues EBANDS = -561.17346268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24837970 eV energy without entropy = -90.27448941 energy(sigma->0) = -90.25708294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1758290E-02 (-0.3178552E-04) number of electron 50.0000058 magnetization augmentation part 2.0470829 magnetization Broyden mixing: rms(total) = 0.25037E-02 rms(broyden)= 0.25021E-02 rms(prec ) = 0.37144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8792 5.8947 2.9977 2.6071 1.7123 1.1684 1.1684 1.2478 0.9271 0.9835 0.9823 0.9823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.09869747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53840257 PAW double counting = 5740.48030177 -5679.04282963 entropy T*S EENTRO = 0.02617045 eigenvalues EBANDS = -561.23315996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25013799 eV energy without entropy = -90.27630844 energy(sigma->0) = -90.25886147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7556637E-03 (-0.7404415E-05) number of electron 50.0000058 magnetization augmentation part 2.0468417 magnetization Broyden mixing: rms(total) = 0.18433E-02 rms(broyden)= 0.18432E-02 rms(prec ) = 0.24558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9349 6.6071 3.1829 2.3492 2.3492 1.5074 1.0011 1.0011 1.1629 1.1629 1.0879 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.23613725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54230898 PAW double counting = 5743.02663477 -5681.59080825 entropy T*S EENTRO = 0.02617652 eigenvalues EBANDS = -561.09874268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25089365 eV energy without entropy = -90.27707018 energy(sigma->0) = -90.25961916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3703372E-03 (-0.8023406E-05) number of electron 50.0000058 magnetization augmentation part 2.0464969 magnetization Broyden mixing: rms(total) = 0.72275E-03 rms(broyden)= 0.72141E-03 rms(prec ) = 0.10392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9140 6.9440 3.6572 2.4908 2.3022 1.0091 1.0091 1.2251 1.2251 1.0803 1.0803 1.0158 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.19336845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53941101 PAW double counting = 5743.37991866 -5681.94431773 entropy T*S EENTRO = 0.02612545 eigenvalues EBANDS = -561.13870720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25126399 eV energy without entropy = -90.27738944 energy(sigma->0) = -90.25997247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.8166058E-04 (-0.1032519E-05) number of electron 50.0000058 magnetization augmentation part 2.0466211 magnetization Broyden mixing: rms(total) = 0.45145E-03 rms(broyden)= 0.45119E-03 rms(prec ) = 0.65243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 7.3244 3.8120 2.4343 2.4343 1.4604 1.3486 1.3486 1.0079 1.0079 1.1039 1.1039 0.9371 0.9417 0.9417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.15396709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53725802 PAW double counting = 5742.90168774 -5681.46561057 entropy T*S EENTRO = 0.02613000 eigenvalues EBANDS = -561.17651802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25134565 eV energy without entropy = -90.27747565 energy(sigma->0) = -90.26005565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.8557149E-04 (-0.1090287E-05) number of electron 50.0000058 magnetization augmentation part 2.0466955 magnetization Broyden mixing: rms(total) = 0.36989E-03 rms(broyden)= 0.36974E-03 rms(prec ) = 0.49861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9916 7.6727 4.3959 2.6088 2.6088 1.8529 1.5079 1.0717 1.0717 0.9807 0.9807 1.1600 1.1600 0.9265 0.9265 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.14589796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53722448 PAW double counting = 5742.78679868 -5681.35057176 entropy T*S EENTRO = 0.02613543 eigenvalues EBANDS = -561.18479437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25143122 eV energy without entropy = -90.27756665 energy(sigma->0) = -90.26014303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3517970E-04 (-0.4583238E-06) number of electron 50.0000058 magnetization augmentation part 2.0466586 magnetization Broyden mixing: rms(total) = 0.18707E-03 rms(broyden)= 0.18701E-03 rms(prec ) = 0.25508E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9903 7.7999 4.6117 2.7792 2.4396 1.9350 1.7622 1.2782 1.2782 0.9968 0.9968 1.1361 1.1361 0.9593 0.9593 0.8881 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.15445772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53786361 PAW double counting = 5742.82098484 -5681.38498172 entropy T*S EENTRO = 0.02613946 eigenvalues EBANDS = -561.17668915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25146640 eV energy without entropy = -90.27760586 energy(sigma->0) = -90.26017956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1050318E-04 (-0.2749097E-06) number of electron 50.0000058 magnetization augmentation part 2.0466001 magnetization Broyden mixing: rms(total) = 0.16972E-03 rms(broyden)= 0.16954E-03 rms(prec ) = 0.21852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9411 7.7959 4.6971 2.7961 2.5169 2.0227 1.6719 1.1924 1.1924 0.9972 0.9972 1.1592 1.1592 0.9856 0.9856 0.9104 0.9593 0.9593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.16377730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53835318 PAW double counting = 5742.87155317 -5681.43568284 entropy T*S EENTRO = 0.02613696 eigenvalues EBANDS = -561.16773434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25147691 eV energy without entropy = -90.27761387 energy(sigma->0) = -90.26018923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3625839E-05 (-0.7120324E-07) number of electron 50.0000058 magnetization augmentation part 2.0466001 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.44452307 -Hartree energ DENC = -2955.15917524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53807652 PAW double counting = 5742.74661358 -5681.31063365 entropy T*S EENTRO = 0.02613826 eigenvalues EBANDS = -561.17217427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25148053 eV energy without entropy = -90.27761879 energy(sigma->0) = -90.26019328 -------------------------------------------------------------------------------------------------------- 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 -79.6727 2 -79.5389 3 -79.6871 4 -79.7252 5 -93.1644 6 -93.0403 7 -93.0088 8 -92.5100 9 -39.7213 10 -39.7015 11 -39.6435 12 -39.6210 13 -39.5037 14 -39.5389 15 -39.4698 16 -39.2940 17 -39.4916 18 -44.0313 E-fermi : -5.6974 XC(G=0): -2.6348 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2956 2.00000 2 -24.0005 2.00000 3 -23.6030 2.00000 4 -23.3041 2.00000 5 -14.0721 2.00000 6 -13.4091 2.00000 7 -12.5636 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-.128E+02 0.354E+02 0.311E+02 0.188E-02 -.906E-03 -.225E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68369 2.31787 4.80330 -0.053334 -0.023937 0.047052 5.30526 4.76080 3.87086 -0.072178 0.002154 -0.040814 3.29028 3.70758 6.66239 -0.003888 -0.131185 -0.023445 3.15571 6.18115 5.84460 -0.007913 0.569652 -0.080871 3.30549 2.37726 5.69464 -0.059153 0.144998 0.154293 5.90753 3.31637 4.34124 -0.072123 0.139084 -0.030595 2.72485 5.18506 7.08086 -0.113997 -0.072052 0.246358 5.28004 6.40866 3.89338 0.150207 0.145393 -0.065719 3.28124 1.19629 6.59814 0.008219 -0.070790 -0.066198 2.12851 2.40116 4.77675 0.048167 -0.014375 0.024375 6.58034 2.67635 3.18606 0.039579 -0.057948 -0.028376 6.83060 3.52372 5.48984 0.059932 -0.019289 0.039375 1.23784 5.14653 7.20630 0.036714 -0.041741 0.057390 3.38155 5.60938 8.35181 -0.058222 -0.076965 -0.014364 3.90592 6.94485 3.71917 0.076716 -0.003280 -0.131809 6.08231 6.89625 2.74024 0.160132 -0.001453 -0.114154 5.92689 6.92077 5.14513 -0.102599 -0.008945 -0.048930 3.09283 7.15514 5.90586 -0.036260 -0.479321 0.076432 ----------------------------------------------------------------------------------- total drift: 0.016636 -0.000431 -0.005367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2514805313 eV energy without entropy= -90.2776187875 energy(sigma->0) = -90.26019328 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.213 2 1.232 2.980 0.005 4.216 3 1.233 2.981 0.004 4.218 4 1.244 2.955 0.010 4.209 5 0.671 0.954 0.305 1.931 6 0.672 0.961 0.310 1.942 7 0.673 0.965 0.306 1.944 8 0.686 0.974 0.206 1.866 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.365 User time (sec): 159.561 System time (sec): 0.804 Elapsed time (sec): 160.538 Maximum memory used (kb): 892224. Average memory used (kb): N/A Minor page faults: 167243 Major page faults: 0 Voluntary context switches: 4081