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 02:46:49 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 0.471 0.228 0.488- 5 1.65 6 1.65 2 0.566 0.476 0.425- 6 1.62 8 1.62 3 0.318 0.353 0.673- 5 1.65 7 1.65 4 0.344 0.572 0.519- 7 1.66 8 1.70 5 0.330 0.224 0.572- 9 1.48 10 1.49 3 1.65 1 1.65 6 0.602 0.320 0.449- 11 1.49 12 1.50 2 1.62 1 1.65 7 0.289 0.515 0.665- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.491 0.618 0.447- 17 1.49 16 1.50 2 1.62 4 1.70 9 0.331 0.104 0.659- 5 1.48 10 0.216 0.223 0.476- 5 1.49 11 0.657 0.266 0.322- 6 1.49 12 0.701 0.318 0.561- 6 1.50 13 0.143 0.537 0.682- 7 1.49 14 0.365 0.582 0.774- 7 1.49 15 0.387 0.805 0.477- 16 0.481 0.675 0.309- 8 1.50 17 0.589 0.697 0.526- 8 1.49 18 0.330 0.760 0.507- 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) 0.470618120 0.228067850 0.487667910 0.566386140 0.476347700 0.424800840 0.317988690 0.353043200 0.673361460 0.343818290 0.571524030 0.518918010 0.329529210 0.223578500 0.572353680 0.601680560 0.320077090 0.449074400 0.289175370 0.514921020 0.665042010 0.490922120 0.618173900 0.447270640 0.330586250 0.103609030 0.658943220 0.215610950 0.222508650 0.475753130 0.657179370 0.265676740 0.322252960 0.701319080 0.317817430 0.560660960 0.142808880 0.536673900 0.682346080 0.365022240 0.582372700 0.774019070 0.387053120 0.805404200 0.477025310 0.481457210 0.675178320 0.308526640 0.589429300 0.697323000 0.526392530 0.329501170 0.760220620 0.506649140 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) 0.47061812 0.22806785 0.48766791 0.56638614 0.47634770 0.42480084 0.31798869 0.35304320 0.67336146 0.34381829 0.57152403 0.51891801 0.32952921 0.22357850 0.57235368 0.60168056 0.32007709 0.44907440 0.28917537 0.51492102 0.66504201 0.49092212 0.61817390 0.44727064 0.33058625 0.10360903 0.65894322 0.21561095 0.22250865 0.47575313 0.65717937 0.26567674 0.32225296 0.70131908 0.31781743 0.56066096 0.14280888 0.53667390 0.68234608 0.36502224 0.58237270 0.77401907 0.38705312 0.80540420 0.47702531 0.48145721 0.67517832 0.30852664 0.58942930 0.69732300 0.52639253 0.32950117 0.76022062 0.50664914 position of ions in cartesian coordinates (Angst): 4.70618120 2.28067850 4.87667910 5.66386140 4.76347700 4.24800840 3.17988690 3.53043200 6.73361460 3.43818290 5.71524030 5.18918010 3.29529210 2.23578500 5.72353680 6.01680560 3.20077090 4.49074400 2.89175370 5.14921020 6.65042010 4.90922120 6.18173900 4.47270640 3.30586250 1.03609030 6.58943220 2.15610950 2.22508650 4.75753130 6.57179370 2.65676740 3.22252960 7.01319080 3.17817430 5.60660960 1.42808880 5.36673900 6.82346080 3.65022240 5.82372700 7.74019070 3.87053120 8.05404200 4.77025310 4.81457210 6.75178320 3.08526640 5.89429300 6.97323000 5.26392530 3.29501170 7.60220620 5.06649140 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4062 (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) : 0.3748859E+03 (-0.1430939E+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 = 1147.10773341 -Hartree energ DENC = -2937.96378174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54049706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00834657 eigenvalues EBANDS = -267.51506981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.88585034 eV energy without entropy = 374.89419691 energy(sigma->0) = 374.88863253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3710570E+03 (-0.3590996E+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 = 1147.10773341 -Hartree energ DENC = -2937.96378174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54049706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00187009 eigenvalues EBANDS = -638.58223734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.82889947 eV energy without entropy = 3.82702938 energy(sigma->0) = 3.82827610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9950401E+02 (-0.9918588E+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 = 1147.10773341 -Hartree energ DENC = -2937.96378174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54049706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01536664 eigenvalues EBANDS = -738.09974123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.67510787 eV energy without entropy = -95.69047451 energy(sigma->0) = -95.68023008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4635096E+01 (-0.4621592E+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 = 1147.10773341 -Hartree energ DENC = -2937.96378174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54049706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01940901 eigenvalues EBANDS = -742.73887939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31020366 eV energy without entropy = -100.32961267 energy(sigma->0) = -100.31667333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.9481430E-01 (-0.9476515E-01) number of electron 49.9999983 magnetization augmentation part 2.6948244 magnetization Broyden mixing: rms(total) = 0.22553E+01 rms(broyden)= 0.22544E+01 rms(prec ) = 0.27556E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -2937.96378174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54049706 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01909820 eigenvalues EBANDS = -742.83338289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40501796 eV energy without entropy = -100.42411617 energy(sigma->0) = -100.41138403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8532533E+01 (-0.3072428E+01) number of electron 49.9999986 magnetization augmentation part 2.1286322 magnetization Broyden mixing: rms(total) = 0.11794E+01 rms(broyden)= 0.11791E+01 rms(prec ) = 0.13092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 1.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3039.88731742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.24028641 PAW double counting = 3144.02617635 -3082.40264146 entropy T*S EENTRO = 0.01910881 eigenvalues EBANDS = -637.61098242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.87248513 eV energy without entropy = -91.89159393 energy(sigma->0) = -91.87885473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8106011E+00 (-0.1710722E+00) number of electron 49.9999986 magnetization augmentation part 2.0390638 magnetization Broyden mixing: rms(total) = 0.48065E+00 rms(broyden)= 0.48059E+00 rms(prec ) = 0.58547E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 1.1258 1.4116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3066.66482553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.34170861 PAW double counting = 4838.43607979 -4776.93317871 entropy T*S EENTRO = 0.01515122 eigenvalues EBANDS = -611.99970400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06188402 eV energy without entropy = -91.07703524 energy(sigma->0) = -91.06693443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3762464E+00 (-0.5283519E-01) number of electron 49.9999986 magnetization augmentation part 2.0609403 magnetization Broyden mixing: rms(total) = 0.16757E+00 rms(broyden)= 0.16756E+00 rms(prec ) = 0.22908E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.1930 1.1096 1.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3082.19357535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.57306730 PAW double counting = 5575.85987141 -5514.35702615 entropy T*S EENTRO = 0.01292920 eigenvalues EBANDS = -597.32378863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.68563762 eV energy without entropy = -90.69856682 energy(sigma->0) = -90.68994736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9112661E-01 (-0.1327506E-01) number of electron 49.9999986 magnetization augmentation part 2.0621801 magnetization Broyden mixing: rms(total) = 0.41801E-01 rms(broyden)= 0.41780E-01 rms(prec ) = 0.86594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 2.4012 1.0919 1.0919 1.5907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3098.74813036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59356830 PAW double counting = 5880.88766477 -5819.44072454 entropy T*S EENTRO = 0.01234808 eigenvalues EBANDS = -581.64212185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59451101 eV energy without entropy = -90.60685909 energy(sigma->0) = -90.59862704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9783104E-02 (-0.3910805E-02) number of electron 49.9999986 magnetization augmentation part 2.0533721 magnetization Broyden mixing: rms(total) = 0.28791E-01 rms(broyden)= 0.28780E-01 rms(prec ) = 0.53683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6590 2.5190 2.5190 0.9555 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3108.05255902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95503637 PAW double counting = 5895.42093535 -5833.98426596 entropy T*S EENTRO = 0.01220666 eigenvalues EBANDS = -572.67896591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58472791 eV energy without entropy = -90.59693457 energy(sigma->0) = -90.58879679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4231423E-02 (-0.9768932E-03) number of electron 49.9999986 magnetization augmentation part 2.0591065 magnetization Broyden mixing: rms(total) = 0.14737E-01 rms(broyden)= 0.14730E-01 rms(prec ) = 0.30017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5999 2.6938 2.1256 1.4888 0.9699 1.1606 1.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3110.40379815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90543115 PAW double counting = 5812.24856907 -5750.76773816 entropy T*S EENTRO = 0.01211802 eigenvalues EBANDS = -570.32642585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58895933 eV energy without entropy = -90.60107735 energy(sigma->0) = -90.59299867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2412997E-02 (-0.1926891E-03) number of electron 49.9999986 magnetization augmentation part 2.0583069 magnetization Broyden mixing: rms(total) = 0.93126E-02 rms(broyden)= 0.93121E-02 rms(prec ) = 0.19755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7802 3.6054 2.5381 2.0348 1.1425 1.1425 0.9620 1.0359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3112.85606722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99314336 PAW double counting = 5832.95365184 -5771.47342433 entropy T*S EENTRO = 0.01206637 eigenvalues EBANDS = -567.96362695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59137233 eV energy without entropy = -90.60343870 energy(sigma->0) = -90.59539445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.4442542E-02 (-0.1712435E-03) number of electron 49.9999986 magnetization augmentation part 2.0573174 magnetization Broyden mixing: rms(total) = 0.55452E-02 rms(broyden)= 0.55428E-02 rms(prec ) = 0.10169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7142 3.6491 2.4656 2.1777 0.9362 1.1176 1.1176 1.1247 1.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3114.80420987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01004544 PAW double counting = 5829.21447069 -5767.72871464 entropy T*S EENTRO = 0.01203297 eigenvalues EBANDS = -566.04232407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59581487 eV energy without entropy = -90.60784784 energy(sigma->0) = -90.59982586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.2624536E-02 (-0.5174233E-04) number of electron 49.9999986 magnetization augmentation part 2.0575923 magnetization Broyden mixing: rms(total) = 0.31981E-02 rms(broyden)= 0.31966E-02 rms(prec ) = 0.64886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8653 5.1409 2.6260 2.3484 1.3489 0.9180 1.0984 1.0984 1.1043 1.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.20666590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01273632 PAW double counting = 5832.07120382 -5770.58640948 entropy T*S EENTRO = 0.01204893 eigenvalues EBANDS = -565.64423768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59843940 eV energy without entropy = -90.61048833 energy(sigma->0) = -90.60245571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2384754E-02 (-0.3759013E-04) number of electron 49.9999986 magnetization augmentation part 2.0567474 magnetization Broyden mixing: rms(total) = 0.30735E-02 rms(broyden)= 0.30722E-02 rms(prec ) = 0.46779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8507 5.6099 2.7236 2.3834 1.6818 0.9636 0.9636 1.0934 1.0934 0.9970 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.65566486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01979656 PAW double counting = 5837.36207649 -5775.88012313 entropy T*S EENTRO = 0.01206057 eigenvalues EBANDS = -565.20185438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60082416 eV energy without entropy = -90.61288473 energy(sigma->0) = -90.60484435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 813 total energy-change (2. order) :-0.9999287E-03 (-0.1337795E-04) number of electron 49.9999986 magnetization augmentation part 2.0568401 magnetization Broyden mixing: rms(total) = 0.15105E-02 rms(broyden)= 0.15098E-02 rms(prec ) = 0.26061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9665 6.7017 3.0705 2.5368 1.9176 1.1643 1.1643 1.1137 0.9226 1.0119 1.0139 1.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.65555976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01470001 PAW double counting = 5835.40783630 -5773.92513667 entropy T*S EENTRO = 0.01205264 eigenvalues EBANDS = -565.19860120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60182409 eV energy without entropy = -90.61387673 energy(sigma->0) = -90.60584163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.8907215E-03 (-0.1141166E-04) number of electron 49.9999986 magnetization augmentation part 2.0572984 magnetization Broyden mixing: rms(total) = 0.11910E-02 rms(broyden)= 0.11904E-02 rms(prec ) = 0.16578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9375 6.9046 3.3075 2.5211 2.0784 1.3541 1.1316 1.1316 0.9383 0.9676 0.9676 0.9737 0.9737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.56799343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00801643 PAW double counting = 5833.65374668 -5772.17003861 entropy T*S EENTRO = 0.01205398 eigenvalues EBANDS = -565.28138446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60271481 eV energy without entropy = -90.61476879 energy(sigma->0) = -90.60673280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2405556E-03 (-0.1388963E-05) number of electron 49.9999986 magnetization augmentation part 2.0573022 magnetization Broyden mixing: rms(total) = 0.75818E-03 rms(broyden)= 0.75813E-03 rms(prec ) = 0.10314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0842 7.6120 4.1486 2.6414 2.5208 1.7069 1.1853 1.1853 1.0154 1.0154 1.0934 1.0934 0.9381 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.55615729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00698723 PAW double counting = 5832.89315380 -5771.40922976 entropy T*S EENTRO = 0.01205797 eigenvalues EBANDS = -565.29265191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60295536 eV energy without entropy = -90.61501334 energy(sigma->0) = -90.60697469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.1932772E-03 (-0.4237430E-05) number of electron 49.9999986 magnetization augmentation part 2.0570554 magnetization Broyden mixing: rms(total) = 0.55594E-03 rms(broyden)= 0.55535E-03 rms(prec ) = 0.73032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9922 7.6329 4.3000 2.6014 2.5379 1.7859 1.0193 1.0193 1.1550 1.1550 0.9719 0.9719 1.0425 1.0425 0.6552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.54833107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00738795 PAW double counting = 5833.62378255 -5772.13998073 entropy T*S EENTRO = 0.01206185 eigenvalues EBANDS = -565.30095379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60314864 eV energy without entropy = -90.61521050 energy(sigma->0) = -90.60716926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1350544E-04 (-0.2317812E-06) number of electron 49.9999986 magnetization augmentation part 2.0570828 magnetization Broyden mixing: rms(total) = 0.32620E-03 rms(broyden)= 0.32617E-03 rms(prec ) = 0.43671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0064 7.7336 4.4660 2.6197 2.6197 1.8581 1.2966 1.2966 1.0216 1.0216 1.1635 1.1635 1.0120 0.9986 0.9125 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.53821251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00700123 PAW double counting = 5833.53853672 -5772.05464621 entropy T*S EENTRO = 0.01205935 eigenvalues EBANDS = -565.31078533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60316215 eV energy without entropy = -90.61522150 energy(sigma->0) = -90.60718193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.2436819E-04 (-0.1025997E-05) number of electron 49.9999986 magnetization augmentation part 2.0571517 magnetization Broyden mixing: rms(total) = 0.41333E-03 rms(broyden)= 0.41289E-03 rms(prec ) = 0.53637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9979 7.7733 4.7836 2.7175 2.5877 1.9100 1.9100 1.0945 1.0945 1.0004 1.0004 1.1343 1.1343 0.9850 0.9850 0.9276 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.53825112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00704978 PAW double counting = 5833.34535772 -5771.86148239 entropy T*S EENTRO = 0.01205663 eigenvalues EBANDS = -565.31080174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60318652 eV energy without entropy = -90.61524314 energy(sigma->0) = -90.60720539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.9682387E-05 (-0.2124330E-06) number of electron 49.9999986 magnetization augmentation part 2.0571517 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.10773341 -Hartree energ DENC = -3115.54779362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00750548 PAW double counting = 5833.62557372 -5772.14188982 entropy T*S EENTRO = 0.01205860 eigenvalues EBANDS = -565.30153516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60319620 eV energy without entropy = -90.61525479 energy(sigma->0) = -90.60721573 -------------------------------------------------------------------------------------------------------- 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 -79.6180 2 -79.5380 3 -79.6885 4 -79.6815 5 -93.1053 6 -92.9685 7 -93.2263 8 -93.2902 9 -39.6684 10 -39.6584 11 -39.4920 12 -39.4222 13 -39.8417 14 -39.7482 15 -40.7781 16 -39.6801 17 -39.7677 18 -41.0933 E-fermi : -5.5989 XC(G=0): -2.5622 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2855 2.00000 2 -23.7675 2.00000 3 -23.6833 2.00000 4 -23.1504 2.00000 5 -14.2569 2.00000 6 -13.1061 2.00000 7 -12.9481 2.00000 8 -11.2616 2.00000 9 -10.7846 2.00000 10 -9.7781 2.00000 11 -9.5897 2.00000 12 -9.2623 2.00000 13 -9.2229 2.00000 14 -8.6910 2.00000 15 -8.6414 2.00000 16 -8.4001 2.00000 17 -8.1135 2.00000 18 -7.5553 2.00000 19 -7.4674 2.00000 20 -7.1158 2.00000 21 -6.9747 2.00000 22 -6.4163 2.00000 23 -6.2706 2.00002 24 -6.1267 2.00122 25 -5.7663 1.99774 26 0.0581 0.00000 27 0.1983 0.00000 28 0.3613 0.00000 29 0.6521 0.00000 30 0.9027 0.00000 31 1.3422 0.00000 32 1.3999 0.00000 33 1.4407 0.00000 34 1.6269 0.00000 35 1.6862 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2859 2.00000 2 -23.7680 2.00000 3 -23.6839 2.00000 4 -23.1509 2.00000 5 -14.2571 2.00000 6 -13.1064 2.00000 7 -12.9486 2.00000 8 -11.2621 2.00000 9 -10.7848 2.00000 10 -9.7765 2.00000 11 -9.5914 2.00000 12 -9.2629 2.00000 13 -9.2249 2.00000 14 -8.6908 2.00000 15 -8.6412 2.00000 16 -8.4004 2.00000 17 -8.1141 2.00000 18 -7.5561 2.00000 19 -7.4687 2.00000 20 -7.1163 2.00000 21 -6.9761 2.00000 22 -6.4177 2.00000 23 -6.2711 2.00002 24 -6.1265 2.00123 25 -5.7696 2.00493 26 0.1797 0.00000 27 0.2149 0.00000 28 0.4108 0.00000 29 0.6981 0.00000 30 0.8336 0.00000 31 1.0539 0.00000 32 1.3414 0.00000 33 1.4410 0.00000 34 1.6125 0.00000 35 1.7320 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6031961974 eV energy without entropy= -90.6152547946 energy(sigma->0) = -90.60721573 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.971 0.005 4.212 2 1.233 3.001 0.005 4.239 3 1.239 2.968 0.005 4.212 4 1.239 2.950 0.005 4.195 5 0.673 0.956 0.304 1.933 6 0.670 0.961 0.316 1.948 7 0.673 0.953 0.298 1.924 8 0.670 0.932 0.296 1.899 9 0.153 0.001 0.000 0.154 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 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.150 0.001 0.000 0.150 17 0.151 0.001 0.000 0.152 18 0.147 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.70 1.23 26.09 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.964 User time (sec): 158.593 System time (sec): 1.372 Elapsed time (sec): 160.267 Maximum memory used (kb): 893016. Average memory used (kb): N/A Minor page faults: 164240 Major page faults: 0 Voluntary context switches: 4024