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 01:56:15 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 0.470 0.229 0.491- 6 1.64 5 1.64 2 0.558 0.473 0.417- 6 1.62 8 1.63 3 0.322 0.353 0.675- 5 1.64 7 1.65 4 0.351 0.577 0.525- 7 1.65 8 1.70 5 0.330 0.224 0.575- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.600 0.319 0.450- 11 1.47 12 1.49 2 1.62 1 1.64 7 0.293 0.516 0.668- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.495 0.620 0.445- 17 1.50 16 1.51 2 1.63 4 1.70 9 0.329 0.100 0.656- 5 1.48 10 0.214 0.226 0.481- 5 1.49 11 0.653 0.263 0.325- 6 1.47 12 0.699 0.321 0.561- 6 1.49 13 0.147 0.537 0.673- 7 1.48 14 0.362 0.578 0.784- 7 1.49 15 0.379 0.803 0.467- 16 0.488 0.681 0.307- 8 1.51 17 0.589 0.700 0.530- 8 1.50 18 0.329 0.753 0.502- 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) 0.470421360 0.228564090 0.490643170 0.558493630 0.472581430 0.416677630 0.322464550 0.353424820 0.675250000 0.351427700 0.576907600 0.525450200 0.329834110 0.223867140 0.575140600 0.600073140 0.319415090 0.449590400 0.293337170 0.515551860 0.667718040 0.495472620 0.619885400 0.445064380 0.328523100 0.099656180 0.656230920 0.214156650 0.226260390 0.481378570 0.653477740 0.263048310 0.324500320 0.699025340 0.320968130 0.560895470 0.146530060 0.537127770 0.672834800 0.362248330 0.578119990 0.783864830 0.378703230 0.803399760 0.466765330 0.487501410 0.680724130 0.306799390 0.589324580 0.699541830 0.530360280 0.329071360 0.753474000 0.501893670 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) 0.47042136 0.22856409 0.49064317 0.55849363 0.47258143 0.41667763 0.32246455 0.35342482 0.67525000 0.35142770 0.57690760 0.52545020 0.32983411 0.22386714 0.57514060 0.60007314 0.31941509 0.44959040 0.29333717 0.51555186 0.66771804 0.49547262 0.61988540 0.44506438 0.32852310 0.09965618 0.65623092 0.21415665 0.22626039 0.48137857 0.65347774 0.26304831 0.32450032 0.69902534 0.32096813 0.56089547 0.14653006 0.53712777 0.67283480 0.36224833 0.57811999 0.78386483 0.37870323 0.80339976 0.46676533 0.48750141 0.68072413 0.30679939 0.58932458 0.69954183 0.53036028 0.32907136 0.75347400 0.50189367 position of ions in cartesian coordinates (Angst): 4.70421360 2.28564090 4.90643170 5.58493630 4.72581430 4.16677630 3.22464550 3.53424820 6.75250000 3.51427700 5.76907600 5.25450200 3.29834110 2.23867140 5.75140600 6.00073140 3.19415090 4.49590400 2.93337170 5.15551860 6.67718040 4.95472620 6.19885400 4.45064380 3.28523100 0.99656180 6.56230920 2.14156650 2.26260390 4.81378570 6.53477740 2.63048310 3.24500320 6.99025340 3.20968130 5.60895470 1.46530060 5.37127770 6.72834800 3.62248330 5.78119990 7.83864830 3.78703230 8.03399760 4.66765330 4.87501410 6.80724130 3.06799390 5.89324580 6.99541830 5.30360280 3.29071360 7.53474000 5.01893670 -------------------------------------------------------------------------------------------------------- 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 1351 Maximum index for augmentation-charges 4063 (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) : 0.3758904E+03 (-0.1431286E+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 = 1158.26645591 -Hartree energ DENC = -2947.86392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61505163 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00003498 eigenvalues EBANDS = -267.85207178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.89035940 eV energy without entropy = 375.89032443 energy(sigma->0) = 375.89034774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3720940E+03 (-0.3601772E+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 = 1158.26645591 -Hartree energ DENC = -2947.86392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61505163 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00804126 eigenvalues EBANDS = -639.95406247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.79637500 eV energy without entropy = 3.78833374 energy(sigma->0) = 3.79369458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9937804E+02 (-0.9905095E+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 = 1158.26645591 -Hartree energ DENC = -2947.86392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61505163 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01673524 eigenvalues EBANDS = -739.34079386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58166241 eV energy without entropy = -95.59839766 energy(sigma->0) = -95.58724083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4747430E+01 (-0.4734800E+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 = 1158.26645591 -Hartree energ DENC = -2947.86392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61505163 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02262817 eigenvalues EBANDS = -744.09411714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32909276 eV energy without entropy = -100.35172094 energy(sigma->0) = -100.33663549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9728121E-01 (-0.9723335E-01) number of electron 50.0000051 magnetization augmentation part 2.7000916 magnetization Broyden mixing: rms(total) = 0.22650E+01 rms(broyden)= 0.22642E+01 rms(prec ) = 0.27658E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -2947.86392933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61505163 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02219931 eigenvalues EBANDS = -744.19096949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42637397 eV energy without entropy = -100.44857329 energy(sigma->0) = -100.43377375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8596406E+01 (-0.3068082E+01) number of electron 50.0000044 magnetization augmentation part 2.1385559 magnetization Broyden mixing: rms(total) = 0.11804E+01 rms(broyden)= 0.11800E+01 rms(prec ) = 0.13112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 1.1958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3050.39392057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.32722390 PAW double counting = 3155.09638427 -3093.48624681 entropy T*S EENTRO = 0.03330488 eigenvalues EBANDS = -638.30832079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.82996800 eV energy without entropy = -91.86327288 energy(sigma->0) = -91.84106963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8232154E+00 (-0.1749701E+00) number of electron 50.0000044 magnetization augmentation part 2.0461378 magnetization Broyden mixing: rms(total) = 0.47988E+00 rms(broyden)= 0.47981E+00 rms(prec ) = 0.58416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2714 1.1285 1.4142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3078.27021036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.47936737 PAW double counting = 4873.06725371 -4811.59232452 entropy T*S EENTRO = 0.03193014 eigenvalues EBANDS = -611.62437602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00675257 eV energy without entropy = -91.03868270 energy(sigma->0) = -91.01739595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3774487E+00 (-0.4950083E-01) number of electron 50.0000044 magnetization augmentation part 2.0651060 magnetization Broyden mixing: rms(total) = 0.16838E+00 rms(broyden)= 0.16837E+00 rms(prec ) = 0.22970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.2017 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3093.96804023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.70561635 PAW double counting = 5613.01255679 -5551.54017500 entropy T*S EENTRO = 0.02663954 eigenvalues EBANDS = -596.76750846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62930391 eV energy without entropy = -90.65594344 energy(sigma->0) = -90.63818375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.9163719E-01 (-0.1406117E-01) number of electron 50.0000043 magnetization augmentation part 2.0686722 magnetization Broyden mixing: rms(total) = 0.41774E-01 rms(broyden)= 0.41752E-01 rms(prec ) = 0.86335E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5367 2.3649 1.1065 1.1065 1.5687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3110.27224105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71533083 PAW double counting = 5928.37268260 -5866.95024160 entropy T*S EENTRO = 0.02406336 eigenvalues EBANDS = -581.32886796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53766672 eV energy without entropy = -90.56173007 energy(sigma->0) = -90.54568784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.8785458E-02 (-0.3792077E-02) number of electron 50.0000043 magnetization augmentation part 2.0593675 magnetization Broyden mixing: rms(total) = 0.29507E-01 rms(broyden)= 0.29495E-01 rms(prec ) = 0.54981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6568 2.4717 2.4717 0.9689 1.1859 1.1859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3119.28873919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06423564 PAW double counting = 5937.76003622 -5876.35028260 entropy T*S EENTRO = 0.02487481 eigenvalues EBANDS = -572.64061326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52888126 eV energy without entropy = -90.55375607 energy(sigma->0) = -90.53717287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4428300E-02 (-0.1480842E-02) number of electron 50.0000043 magnetization augmentation part 2.0669327 magnetization Broyden mixing: rms(total) = 0.18420E-01 rms(broyden)= 0.18406E-01 rms(prec ) = 0.33356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.5397 2.2959 1.0368 1.0368 1.1475 1.1475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3121.87869977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02813638 PAW double counting = 5860.99839460 -5799.54243379 entropy T*S EENTRO = 0.02633567 eigenvalues EBANDS = -570.06664977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53330956 eV energy without entropy = -90.55964523 energy(sigma->0) = -90.54208812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.9941752E-03 (-0.2450227E-03) number of electron 50.0000043 magnetization augmentation part 2.0642957 magnetization Broyden mixing: rms(total) = 0.11934E-01 rms(broyden)= 0.11933E-01 rms(prec ) = 0.24405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5993 2.6767 2.6767 0.9416 1.2804 1.2804 1.1697 1.1697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3123.77658698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10478485 PAW double counting = 5880.77937554 -5819.33030532 entropy T*S EENTRO = 0.02595786 eigenvalues EBANDS = -568.23913681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53430374 eV energy without entropy = -90.56026160 energy(sigma->0) = -90.54295636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.5045134E-02 (-0.4872471E-03) number of electron 50.0000043 magnetization augmentation part 2.0632432 magnetization Broyden mixing: rms(total) = 0.95664E-02 rms(broyden)= 0.95573E-02 rms(prec ) = 0.15440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5977 3.2995 2.5113 1.8298 0.9170 1.1092 1.1092 1.0029 1.0029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3125.81298203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12017319 PAW double counting = 5872.15588578 -5810.69528952 entropy T*S EENTRO = 0.02502528 eigenvalues EBANDS = -566.23376868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53934887 eV energy without entropy = -90.56437415 energy(sigma->0) = -90.54769063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1240433E-02 (-0.6148583E-04) number of electron 50.0000043 magnetization augmentation part 2.0635958 magnetization Broyden mixing: rms(total) = 0.75971E-02 rms(broyden)= 0.75968E-02 rms(prec ) = 0.11811E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6869 4.1143 2.5618 2.1987 1.1465 1.1465 0.9594 0.9594 1.0476 1.0476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3126.51879246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13572556 PAW double counting = 5876.42036699 -5814.95937366 entropy T*S EENTRO = 0.02548534 eigenvalues EBANDS = -565.54560820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54058930 eV energy without entropy = -90.56607464 energy(sigma->0) = -90.54908442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2492323E-02 (-0.1249033E-03) number of electron 50.0000043 magnetization augmentation part 2.0629705 magnetization Broyden mixing: rms(total) = 0.28149E-02 rms(broyden)= 0.28053E-02 rms(prec ) = 0.55349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7935 5.3269 2.7194 2.1422 1.3817 1.1213 1.1213 0.9685 0.9685 1.0926 1.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.19920230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14717257 PAW double counting = 5879.78109836 -5818.32333121 entropy T*S EENTRO = 0.02630705 eigenvalues EBANDS = -564.87673320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54308163 eV energy without entropy = -90.56938868 energy(sigma->0) = -90.55185064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2153511E-02 (-0.3303588E-04) number of electron 50.0000043 magnetization augmentation part 2.0630058 magnetization Broyden mixing: rms(total) = 0.30290E-02 rms(broyden)= 0.30284E-02 rms(prec ) = 0.43766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8307 5.9459 2.6930 2.5596 1.6635 1.0511 1.0511 0.8995 1.0570 1.0570 1.0802 1.0802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.30980587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14008419 PAW double counting = 5877.28526059 -5815.82845596 entropy T*S EENTRO = 0.02641349 eigenvalues EBANDS = -564.76033869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54523514 eV energy without entropy = -90.57164863 energy(sigma->0) = -90.55403964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1024827E-02 (-0.7284967E-05) number of electron 50.0000043 magnetization augmentation part 2.0629145 magnetization Broyden mixing: rms(total) = 0.19319E-02 rms(broyden)= 0.19317E-02 rms(prec ) = 0.27764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 6.8976 3.0963 2.2576 2.2576 1.1062 1.1062 1.1361 1.1361 1.2141 1.2141 0.9576 0.9576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.42447852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14223167 PAW double counting = 5879.08977584 -5817.63398542 entropy T*S EENTRO = 0.02634824 eigenvalues EBANDS = -564.64775887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54625996 eV energy without entropy = -90.57260821 energy(sigma->0) = -90.55504271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.6564569E-03 (-0.1882903E-04) number of electron 50.0000043 magnetization augmentation part 2.0634068 magnetization Broyden mixing: rms(total) = 0.15176E-02 rms(broyden)= 0.15156E-02 rms(prec ) = 0.19971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9273 7.2910 3.4984 2.5781 2.1459 1.1140 1.1140 1.2185 1.0519 1.0519 1.0786 1.0786 0.9168 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.27377008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13299233 PAW double counting = 5876.65261483 -5815.19554671 entropy T*S EENTRO = 0.02615121 eigenvalues EBANDS = -564.79096512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54691642 eV energy without entropy = -90.57306763 energy(sigma->0) = -90.55563349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1239315E-03 (-0.1930690E-05) number of electron 50.0000043 magnetization augmentation part 2.0633111 magnetization Broyden mixing: rms(total) = 0.93750E-03 rms(broyden)= 0.93735E-03 rms(prec ) = 0.11951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9436 7.5355 3.7893 2.5642 2.3510 1.1399 1.1399 1.5136 1.0811 1.0811 1.0958 1.0958 0.9231 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.30701793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13471018 PAW double counting = 5877.30632139 -5815.84973664 entropy T*S EENTRO = 0.02627856 eigenvalues EBANDS = -564.75920303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54704035 eV energy without entropy = -90.57331892 energy(sigma->0) = -90.55579987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.1066493E-03 (-0.2681201E-05) number of electron 50.0000043 magnetization augmentation part 2.0631795 magnetization Broyden mixing: rms(total) = 0.37095E-03 rms(broyden)= 0.36978E-03 rms(prec ) = 0.49074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9440 7.6062 4.2404 2.5999 2.4041 1.8155 1.1391 1.1391 1.0014 1.0014 1.1126 1.1126 1.0725 1.0725 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.29610992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13425119 PAW double counting = 5877.25471898 -5815.79792276 entropy T*S EENTRO = 0.02635394 eigenvalues EBANDS = -564.77004554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54714700 eV energy without entropy = -90.57350094 energy(sigma->0) = -90.55593165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3795218E-04 (-0.3073852E-06) number of electron 50.0000043 magnetization augmentation part 2.0631785 magnetization Broyden mixing: rms(total) = 0.24085E-03 rms(broyden)= 0.24079E-03 rms(prec ) = 0.32719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9727 7.8115 4.7425 2.7235 2.5885 1.9217 1.1423 1.1423 1.0344 1.0344 1.3910 1.1328 1.1328 0.9772 0.9772 0.9467 0.8649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.28891937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13415109 PAW double counting = 5877.50458201 -5816.04766895 entropy T*S EENTRO = 0.02632149 eigenvalues EBANDS = -564.77725833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54718495 eV energy without entropy = -90.57350644 energy(sigma->0) = -90.55595878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2277505E-04 (-0.3054379E-06) number of electron 50.0000043 magnetization augmentation part 2.0631748 magnetization Broyden mixing: rms(total) = 0.22321E-03 rms(broyden)= 0.22316E-03 rms(prec ) = 0.29057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9761 7.9345 4.8964 2.7355 2.7355 2.1013 1.8455 1.1181 1.1181 0.9770 0.9770 1.1267 1.1267 1.0774 1.0774 0.9316 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.29122913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13434749 PAW double counting = 5877.56448982 -5816.10762352 entropy T*S EENTRO = 0.02634259 eigenvalues EBANDS = -564.77514209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54720773 eV energy without entropy = -90.57355032 energy(sigma->0) = -90.55598859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.6526172E-05 (-0.1697062E-06) number of electron 50.0000043 magnetization augmentation part 2.0631748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.26645591 -Hartree energ DENC = -3127.29298582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13433445 PAW double counting = 5877.46548156 -5816.00865825 entropy T*S EENTRO = 0.02637082 eigenvalues EBANDS = -564.77336412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54721426 eV energy without entropy = -90.57358508 energy(sigma->0) = -90.55600453 -------------------------------------------------------------------------------------------------------- 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 -79.6814 2 -79.6044 3 -79.5859 4 -79.5348 5 -93.0651 6 -93.0200 7 -93.0903 8 -93.3673 9 -39.6643 10 -39.6250 11 -39.6417 12 -39.6935 13 -39.6270 14 -39.6419 15 -40.4858 16 -39.7664 17 -39.8304 18 -40.9444 E-fermi : -5.7525 XC(G=0): -2.5593 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2917 2.00000 2 -23.7666 2.00000 3 -23.6721 2.00000 4 -23.1105 2.00000 5 -14.2973 2.00000 6 -13.0849 2.00000 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-.929E+00 0.169E+02 0.123E+02 0.273E-02 -.151E-02 -.247E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70421 2.28564 4.90643 -0.100618 -0.200596 0.012773 5.58494 4.72581 4.16678 0.526658 -0.069794 -0.222267 3.22465 3.53425 6.75250 -0.054285 0.104296 0.201878 3.51428 5.76908 5.25450 0.421093 -0.314470 0.017812 3.29834 2.23867 5.75141 -0.011821 -0.064203 -0.014102 6.00073 3.19415 4.49590 0.091204 -0.089917 -0.063707 2.93337 5.15552 6.67718 0.154485 -0.149894 -0.199389 4.95473 6.19885 4.45064 -0.590605 -0.446189 0.201933 3.28523 0.99656 6.56231 0.024667 -0.008440 0.065918 2.14157 2.26260 4.81379 0.033711 0.004407 -0.084395 6.53478 2.63048 3.24500 0.194129 -0.184676 -0.134308 6.99025 3.20968 5.60895 0.029746 -0.096107 0.039926 1.46530 5.37128 6.72835 -0.008005 0.087893 -0.086918 3.62248 5.78120 7.83865 0.017402 0.021421 -0.036764 3.78703 8.03400 4.66765 -0.663969 0.382638 0.279797 4.87501 6.80724 3.06799 -0.377493 -0.107665 0.526719 5.89325 6.99542 5.30360 -0.242060 -0.077001 0.032619 3.29071 7.53474 5.01894 0.555760 1.208295 -0.537525 ----------------------------------------------------------------------------------- total drift: -0.001112 -0.016642 -0.005401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5472142553 eV energy without entropy= -90.5735850763 energy(sigma->0) = -90.55600453 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.219 2 1.233 2.998 0.005 4.236 3 1.238 2.972 0.005 4.215 4 1.238 2.958 0.005 4.201 5 0.673 0.963 0.309 1.945 6 0.673 0.972 0.322 1.968 7 0.672 0.953 0.300 1.926 8 0.669 0.923 0.290 1.882 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.155 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.148 0.001 0.000 0.149 17 0.150 0.001 0.000 0.151 18 0.146 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.73 1.24 26.12 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): 162.082 User time (sec): 160.770 System time (sec): 1.312 Elapsed time (sec): 162.359 Maximum memory used (kb): 889124. Average memory used (kb): N/A Minor page faults: 177024 Major page faults: 0 Voluntary context switches: 4312