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 09:25:57 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 0.455 0.268 0.486- 5 1.63 6 1.64 2 0.536 0.494 0.366- 6 1.64 8 1.65 3 0.312 0.358 0.697- 5 1.64 7 1.66 4 0.253 0.612 0.609- 18 0.97 7 1.66 5 0.325 0.241 0.583- 9 1.49 10 1.50 1 1.63 3 1.64 6 0.584 0.350 0.427- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.240 0.503 0.734- 13 1.49 14 1.49 4 1.66 3 1.66 8 0.566 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.347 0.111 0.652- 5 1.49 10 0.203 0.238 0.496- 5 1.50 11 0.643 0.268 0.318- 6 1.49 12 0.682 0.374 0.538- 6 1.49 13 0.094 0.484 0.754- 7 1.49 14 0.311 0.553 0.855- 7 1.49 15 0.439 0.720 0.315- 8 1.48 16 0.674 0.685 0.258- 8 1.49 17 0.604 0.708 0.491- 8 1.50 18 0.341 0.649 0.594- 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) 0.454748620 0.268041310 0.486483030 0.536469150 0.494107250 0.365541280 0.311665280 0.357569320 0.697222410 0.253152300 0.612003750 0.609441660 0.325393140 0.241361870 0.582815850 0.584321000 0.350157770 0.427480270 0.240169670 0.503113730 0.733860620 0.565523810 0.655864110 0.356641250 0.347459430 0.110687120 0.651627840 0.203451980 0.237963890 0.496062860 0.642773150 0.268123460 0.318221510 0.681766790 0.373984000 0.538154810 0.094081280 0.483533250 0.754280010 0.311049000 0.553141720 0.855001290 0.438579810 0.720316380 0.314717250 0.673650100 0.685146110 0.258295390 0.604405670 0.708137370 0.491460730 0.341426260 0.649265830 0.593749650 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) 0.45474862 0.26804131 0.48648303 0.53646915 0.49410725 0.36554128 0.31166528 0.35756932 0.69722241 0.25315230 0.61200375 0.60944166 0.32539314 0.24136187 0.58281585 0.58432100 0.35015777 0.42748027 0.24016967 0.50311373 0.73386062 0.56552381 0.65586411 0.35664125 0.34745943 0.11068712 0.65162784 0.20345198 0.23796389 0.49606286 0.64277315 0.26812346 0.31822151 0.68176679 0.37398400 0.53815481 0.09408128 0.48353325 0.75428001 0.31104900 0.55314172 0.85500129 0.43857981 0.72031638 0.31471725 0.67365010 0.68514611 0.25829539 0.60440567 0.70813737 0.49146073 0.34142626 0.64926583 0.59374965 position of ions in cartesian coordinates (Angst): 4.54748620 2.68041310 4.86483030 5.36469150 4.94107250 3.65541280 3.11665280 3.57569320 6.97222410 2.53152300 6.12003750 6.09441660 3.25393140 2.41361870 5.82815850 5.84321000 3.50157770 4.27480270 2.40169670 5.03113730 7.33860620 5.65523810 6.55864110 3.56641250 3.47459430 1.10687120 6.51627840 2.03451980 2.37963890 4.96062860 6.42773150 2.68123460 3.18221510 6.81766790 3.73984000 5.38154810 0.94081280 4.83533250 7.54280010 3.11049000 5.53141720 8.55001290 4.38579810 7.20316380 3.14717250 6.73650100 6.85146110 2.58295390 6.04405670 7.08137370 4.91460730 3.41426260 6.49265830 5.93749650 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3652974E+03 (-0.1429368E+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 = 825.06369586 -Hartree energ DENC = -2620.41990470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76674315 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00988168 eigenvalues EBANDS = -271.82803874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.29743187 eV energy without entropy = 365.30731355 energy(sigma->0) = 365.30072577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3643065E+03 (-0.3527891E+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 = 825.06369586 -Hartree energ DENC = -2620.41990470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76674315 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145785 eigenvalues EBANDS = -636.14586530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.99094485 eV energy without entropy = 0.98948700 energy(sigma->0) = 0.99045890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9667486E+02 (-0.9634438E+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 = 825.06369586 -Hartree energ DENC = -2620.41990470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76674315 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02107402 eigenvalues EBANDS = -732.84034031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68391400 eV energy without entropy = -95.70498802 energy(sigma->0) = -95.69093867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4531801E+01 (-0.4521002E+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 = 825.06369586 -Hartree energ DENC = -2620.41990470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76674315 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02649909 eigenvalues EBANDS = -737.37756676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21571538 eV energy without entropy = -100.24221447 energy(sigma->0) = -100.22454841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8998042E-01 (-0.8994726E-01) number of electron 49.9999931 magnetization augmentation part 2.6692452 magnetization Broyden mixing: rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01 rms(prec ) = 0.27288E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2620.41990470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76674315 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02615133 eigenvalues EBANDS = -737.46719943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30569580 eV energy without entropy = -100.33184713 energy(sigma->0) = -100.31441291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8646831E+01 (-0.3099972E+01) number of electron 49.9999943 magnetization augmentation part 2.1049468 magnetization Broyden mixing: rms(total) = 0.11681E+01 rms(broyden)= 0.11677E+01 rms(prec ) = 0.13007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 1.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2723.48182453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54442605 PAW double counting = 3097.32785301 -3035.73431922 entropy T*S EENTRO = 0.02303895 eigenvalues EBANDS = -631.03688618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65886486 eV energy without entropy = -91.68190382 energy(sigma->0) = -91.66654451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8137438E+00 (-0.1811051E+00) number of electron 49.9999943 magnetization augmentation part 2.0178346 magnetization Broyden mixing: rms(total) = 0.48432E+00 rms(broyden)= 0.48425E+00 rms(prec ) = 0.59016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 1.1429 1.3706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2749.46432659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62728870 PAW double counting = 4711.60478960 -4650.11424767 entropy T*S EENTRO = 0.01944217 eigenvalues EBANDS = -606.21691436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84512109 eV energy without entropy = -90.86456327 energy(sigma->0) = -90.85160182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3783594E+00 (-0.5534510E-01) number of electron 49.9999943 magnetization augmentation part 2.0413680 magnetization Broyden mixing: rms(total) = 0.16958E+00 rms(broyden)= 0.16957E+00 rms(prec ) = 0.22938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.2013 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2764.18459114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.85820206 PAW double counting = 5412.89487070 -5351.40250645 entropy T*S EENTRO = 0.01784297 eigenvalues EBANDS = -592.34942691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46676172 eV energy without entropy = -90.48460469 energy(sigma->0) = -90.47270937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8408854E-01 (-0.1351348E-01) number of electron 49.9999943 magnetization augmentation part 2.0444468 magnetization Broyden mixing: rms(total) = 0.42753E-01 rms(broyden)= 0.42730E-01 rms(prec ) = 0.83517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 2.4059 1.1034 1.1034 1.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2780.12261552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89913966 PAW double counting = 5721.73355577 -5660.29668357 entropy T*S EENTRO = 0.01699076 eigenvalues EBANDS = -577.31190732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38267317 eV energy without entropy = -90.39966393 energy(sigma->0) = -90.38833676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4137048E-02 (-0.4846733E-02) number of electron 49.9999944 magnetization augmentation part 2.0336317 magnetization Broyden mixing: rms(total) = 0.32508E-01 rms(broyden)= 0.32494E-01 rms(prec ) = 0.53507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 2.2692 2.2692 0.9132 1.1179 1.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2788.89534059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27759208 PAW double counting = 5760.28497452 -5698.86223094 entropy T*S EENTRO = 0.01645958 eigenvalues EBANDS = -568.89883782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37853612 eV energy without entropy = -90.39499570 energy(sigma->0) = -90.38402265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3605558E-02 (-0.7385011E-03) number of electron 49.9999944 magnetization augmentation part 2.0363588 magnetization Broyden mixing: rms(total) = 0.12800E-01 rms(broyden)= 0.12799E-01 rms(prec ) = 0.31235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5470 2.6580 1.9565 1.0192 1.1847 1.2320 1.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2789.34217334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20575864 PAW double counting = 5706.23774730 -5644.78194173 entropy T*S EENTRO = 0.01612878 eigenvalues EBANDS = -568.41650839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38214168 eV energy without entropy = -90.39827046 energy(sigma->0) = -90.38751794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3437985E-02 (-0.7598984E-03) number of electron 49.9999943 magnetization augmentation part 2.0410167 magnetization Broyden mixing: rms(total) = 0.14112E-01 rms(broyden)= 0.14101E-01 rms(prec ) = 0.24056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 2.6105 2.6105 0.9671 1.1304 1.1304 1.0507 1.0507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2791.65762637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27377601 PAW double counting = 5704.43786140 -5642.96836943 entropy T*S EENTRO = 0.01569976 eigenvalues EBANDS = -566.18576810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38557967 eV energy without entropy = -90.40127943 energy(sigma->0) = -90.39081292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2211732E-02 (-0.2086456E-03) number of electron 49.9999943 magnetization augmentation part 2.0388035 magnetization Broyden mixing: rms(total) = 0.78324E-02 rms(broyden)= 0.78301E-02 rms(prec ) = 0.14937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6029 3.0887 2.5479 1.9417 0.9355 1.0873 1.0873 1.0675 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2792.58621405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27040965 PAW double counting = 5689.98988336 -5628.52011911 entropy T*S EENTRO = 0.01569358 eigenvalues EBANDS = -565.25629188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38779140 eV energy without entropy = -90.40348498 energy(sigma->0) = -90.39302259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3076153E-02 (-0.1431962E-03) number of electron 49.9999943 magnetization augmentation part 2.0373185 magnetization Broyden mixing: rms(total) = 0.69959E-02 rms(broyden)= 0.69928E-02 rms(prec ) = 0.10352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6932 4.2906 2.4171 2.4171 1.1431 1.1431 1.0800 0.8885 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.01106228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30727142 PAW double counting = 5699.83427257 -5638.36476620 entropy T*S EENTRO = 0.01554609 eigenvalues EBANDS = -563.87097620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39086755 eV energy without entropy = -90.40641364 energy(sigma->0) = -90.39604958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1674788E-02 (-0.3253526E-04) number of electron 49.9999944 magnetization augmentation part 2.0364030 magnetization Broyden mixing: rms(total) = 0.59795E-02 rms(broyden)= 0.59787E-02 rms(prec ) = 0.83324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 4.8688 2.5027 2.5027 1.0286 1.0286 1.2895 1.0922 1.0922 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.55537323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32124166 PAW double counting = 5703.03182389 -5641.56440164 entropy T*S EENTRO = 0.01546106 eigenvalues EBANDS = -563.34014113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39254234 eV energy without entropy = -90.40800340 energy(sigma->0) = -90.39769603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1316043E-02 (-0.9812004E-04) number of electron 49.9999943 magnetization augmentation part 2.0385529 magnetization Broyden mixing: rms(total) = 0.30711E-02 rms(broyden)= 0.30648E-02 rms(prec ) = 0.44784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8391 6.0232 2.8588 2.5482 1.7930 1.0078 1.0078 1.0913 1.0913 0.9572 0.9572 0.8943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.47019294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30606277 PAW double counting = 5696.98620377 -5635.51427573 entropy T*S EENTRO = 0.01543316 eigenvalues EBANDS = -563.41593646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39385838 eV energy without entropy = -90.40929154 energy(sigma->0) = -90.39900277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.7660361E-03 (-0.1338079E-04) number of electron 49.9999943 magnetization augmentation part 2.0386625 magnetization Broyden mixing: rms(total) = 0.34552E-02 rms(broyden)= 0.34549E-02 rms(prec ) = 0.43134E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8366 6.3725 3.0237 2.4182 2.1279 1.0033 1.0033 1.1421 1.1421 0.9410 0.9410 0.9619 0.9619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.49749173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30265691 PAW double counting = 5696.93542785 -5635.46359230 entropy T*S EENTRO = 0.01545163 eigenvalues EBANDS = -563.38592383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39462442 eV energy without entropy = -90.41007604 energy(sigma->0) = -90.39977496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3272865E-03 (-0.6038218E-05) number of electron 49.9999943 magnetization augmentation part 2.0387365 magnetization Broyden mixing: rms(total) = 0.22279E-02 rms(broyden)= 0.22276E-02 rms(prec ) = 0.28401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9202 6.8033 3.6014 2.5526 2.2751 1.7253 1.0482 1.0482 1.0931 1.0931 0.9762 0.9762 0.8846 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.43482408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29784288 PAW double counting = 5698.05601814 -5636.58323332 entropy T*S EENTRO = 0.01544833 eigenvalues EBANDS = -563.44505070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39495170 eV energy without entropy = -90.41040003 energy(sigma->0) = -90.40010115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1644925E-03 (-0.1147488E-04) number of electron 49.9999943 magnetization augmentation part 2.0378952 magnetization Broyden mixing: rms(total) = 0.91882E-03 rms(broyden)= 0.91623E-03 rms(prec ) = 0.11541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9132 7.2565 3.8842 2.6260 2.2751 1.7005 1.0434 1.0434 1.0589 1.0589 1.0878 1.0878 0.9825 0.8644 0.8152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.51077913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30304447 PAW double counting = 5701.85681426 -5640.38546153 entropy T*S EENTRO = 0.01545663 eigenvalues EBANDS = -563.37303796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39511620 eV energy without entropy = -90.41057283 energy(sigma->0) = -90.40026841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3782413E-04 (-0.8708097E-06) number of electron 49.9999943 magnetization augmentation part 2.0378823 magnetization Broyden mixing: rms(total) = 0.86853E-03 rms(broyden)= 0.86845E-03 rms(prec ) = 0.10516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9127 7.3831 3.8838 2.5516 2.5516 1.8913 1.0766 1.0766 1.0875 1.0875 1.2524 1.1252 1.1252 0.9415 0.8286 0.8286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.50121335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30272948 PAW double counting = 5701.25205565 -5639.78076358 entropy T*S EENTRO = 0.01546363 eigenvalues EBANDS = -563.38227290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39515402 eV energy without entropy = -90.41061765 energy(sigma->0) = -90.40030856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3632658E-04 (-0.8410356E-06) number of electron 49.9999943 magnetization augmentation part 2.0379011 magnetization Broyden mixing: rms(total) = 0.49898E-03 rms(broyden)= 0.49884E-03 rms(prec ) = 0.62324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9440 7.5940 4.2656 2.8021 2.8021 1.9309 1.4703 1.0798 1.0798 1.1472 1.1472 1.1385 1.1385 0.9287 0.8783 0.8783 0.8229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.49098617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30249418 PAW double counting = 5700.05699792 -5638.58577511 entropy T*S EENTRO = 0.01546631 eigenvalues EBANDS = -563.39223453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39519035 eV energy without entropy = -90.41065665 energy(sigma->0) = -90.40034578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7603945E-05 (-0.5694635E-06) number of electron 49.9999943 magnetization augmentation part 2.0379011 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.06369586 -Hartree energ DENC = -2794.47914642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30183059 PAW double counting = 5699.64290451 -5638.17147210 entropy T*S EENTRO = 0.01545665 eigenvalues EBANDS = -563.40361824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39519795 eV energy without entropy = -90.41065460 energy(sigma->0) = -90.40035017 -------------------------------------------------------------------------------------------------------- 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 -79.6431 2 -79.7532 3 -79.6076 4 -79.6652 5 -93.0391 6 -93.1459 7 -93.0353 8 -92.8702 9 -39.5372 10 -39.5286 11 -39.6613 12 -39.6586 13 -39.7068 14 -39.6494 15 -39.8238 16 -39.8656 17 -39.8756 18 -43.9971 E-fermi : -5.7756 XC(G=0): -2.6812 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2081 2.00000 2 -24.0242 2.00000 3 -23.6845 2.00000 4 -23.3036 2.00000 5 -14.1033 2.00000 6 -13.3497 2.00000 7 -12.6049 2.00000 8 -11.6016 2.00000 9 -10.5666 2.00000 10 -9.6956 2.00000 11 -9.4562 2.00000 12 -9.2761 2.00000 13 -9.0133 2.00000 14 -8.6680 2.00000 15 -8.4447 2.00000 16 -8.2207 2.00000 17 -7.9564 2.00000 18 -7.6785 2.00000 19 -7.1606 2.00000 20 -6.8306 2.00000 21 -6.7660 2.00000 22 -6.5687 2.00000 23 -6.3776 2.00018 24 -6.1925 2.01205 25 -5.9378 1.98562 26 -0.1570 0.00000 27 0.0919 0.00000 28 0.5058 0.00000 29 0.6029 0.00000 30 0.6950 0.00000 31 1.0936 0.00000 32 1.3921 0.00000 33 1.4757 0.00000 34 1.5604 0.00000 35 1.7065 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2086 2.00000 2 -24.0246 2.00000 3 -23.6850 2.00000 4 -23.3041 2.00000 5 -14.1035 2.00000 6 -13.3501 2.00000 7 -12.6054 2.00000 8 -11.6019 2.00000 9 -10.5663 2.00000 10 -9.6951 2.00000 11 -9.4592 2.00000 12 -9.2762 2.00000 13 -9.0129 2.00000 14 -8.6684 2.00000 15 -8.4451 2.00000 16 -8.2199 2.00000 17 -7.9572 2.00000 18 -7.6796 2.00000 19 -7.1631 2.00000 20 -6.8317 2.00000 21 -6.7667 2.00000 22 -6.5697 2.00000 23 -6.3809 2.00016 24 -6.1861 2.01344 25 -5.9435 1.99886 26 -0.1211 0.00000 27 0.1667 0.00000 28 0.5478 0.00000 29 0.6215 0.00000 30 0.7439 0.00000 31 0.8776 0.00000 32 1.2577 0.00000 33 1.4385 0.00000 34 1.5797 0.00000 35 1.6931 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.313E+02 0.150E+03 0.600E+02 0.316E+02 -.161E+03 -.677E+02 0.970E-02 0.112E+02 0.754E+01 0.116E-05 -.622E-03 0.469E-03 -.166E+02 -.434E+02 0.122E+03 0.118E+01 0.396E+02 -.133E+03 0.155E+02 0.376E+01 0.108E+02 0.106E-02 0.545E-03 0.469E-03 0.147E+02 0.686E+02 -.160E+03 -.394E+01 -.726E+02 0.176E+03 -.110E+02 0.448E+01 -.158E+02 0.389E-03 -.520E-03 0.557E-03 0.111E+03 -.155E+03 0.479E+02 -.146E+03 0.161E+03 -.654E+02 0.343E+02 -.588E+01 0.177E+02 -.784E-03 0.927E-03 -.282E-03 0.927E+02 0.147E+03 -.622E+00 -.951E+02 -.149E+03 0.398E+00 0.225E+01 0.226E+01 0.101E+00 -.681E-04 -.449E-04 0.593E-03 -.153E+03 0.666E+02 0.276E+02 0.157E+03 -.676E+02 -.275E+02 -.408E+01 0.667E+00 0.785E-01 0.359E-03 -.540E-03 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2.41362 5.82816 -0.084974 -0.263587 -0.122050 5.84321 3.50158 4.27480 -0.179462 -0.265687 0.157830 2.40170 5.03114 7.33861 0.193759 -0.262128 -0.136123 5.65524 6.55864 3.56641 -0.046345 0.012279 0.006339 3.47459 1.10687 6.51628 -0.040584 0.109022 -0.018002 2.03452 2.37964 4.96063 0.073630 0.019454 0.092474 6.42773 2.68123 3.18222 -0.001115 0.007735 0.014676 6.81767 3.73984 5.38155 -0.015307 0.007324 -0.030302 0.94081 4.83533 7.54280 0.060731 0.030137 -0.018533 3.11049 5.53142 8.55001 -0.047322 -0.026269 0.009681 4.38580 7.20316 3.14717 -0.058802 0.099371 -0.048029 6.73650 6.85146 2.58295 0.014876 0.008636 0.014106 6.04406 7.08137 4.91461 0.021229 0.002130 0.000745 3.41426 6.49266 5.93750 -0.010853 0.070030 -0.029959 ----------------------------------------------------------------------------------- total drift: -0.014514 -0.009533 -0.000804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3951979518 eV energy without entropy= -90.4106546038 energy(sigma->0) = -90.40035017 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.983 0.004 4.219 2 1.235 2.975 0.005 4.215 3 1.237 2.967 0.005 4.210 4 1.247 2.939 0.011 4.197 5 0.670 0.958 0.312 1.940 6 0.669 0.956 0.308 1.933 7 0.675 0.953 0.290 1.918 8 0.688 0.983 0.205 1.875 9 0.152 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 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.72 1.14 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.720 User time (sec): 158.848 System time (sec): 0.872 Elapsed time (sec): 159.894 Maximum memory used (kb): 887452. Average memory used (kb): N/A Minor page faults: 176986 Major page faults: 0 Voluntary context switches: 2217