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 07:30:41 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 0.475 0.231 0.490- 5 1.64 6 1.64 2 0.578 0.481 0.484- 6 1.63 8 1.63 3 0.290 0.351 0.651- 5 1.64 7 1.64 4 0.329 0.578 0.503- 7 1.67 8 1.73 5 0.329 0.217 0.565- 9 1.47 10 1.48 1 1.64 3 1.64 6 0.608 0.322 0.462- 12 1.47 11 1.48 2 1.63 1 1.64 7 0.284 0.515 0.650- 14 1.49 13 1.50 3 1.64 4 1.67 8 0.490 0.614 0.448- 16 1.48 17 1.51 2 1.63 4 1.73 9 0.335 0.107 0.662- 5 1.47 10 0.227 0.190 0.462- 5 1.48 11 0.650 0.305 0.321- 6 1.48 12 0.713 0.289 0.560- 6 1.47 13 0.146 0.546 0.700- 7 1.50 14 0.384 0.575 0.743- 7 1.49 15 0.389 0.812 0.525- 16 0.472 0.644 0.304- 8 1.48 17 0.590 0.717 0.495- 8 1.51 18 0.322 0.777 0.506- 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) 0.474555980 0.231142520 0.490178680 0.578152650 0.481075910 0.484444700 0.289556750 0.351293990 0.650518370 0.329364780 0.577801780 0.502563640 0.329417450 0.217368200 0.564902580 0.607989480 0.322338960 0.461879660 0.283853260 0.515111120 0.650451380 0.489998010 0.613924230 0.448325020 0.334731060 0.107361410 0.662399130 0.226912020 0.190387650 0.461669810 0.649751490 0.305493070 0.321228900 0.712951940 0.289350450 0.559847240 0.145855140 0.545690200 0.699713770 0.383975850 0.574592390 0.743119630 0.388522190 0.811765900 0.524733090 0.472277970 0.644099270 0.304448530 0.590423730 0.716863880 0.494842690 0.321796200 0.776857030 0.505791340 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) 0.47455598 0.23114252 0.49017868 0.57815265 0.48107591 0.48444470 0.28955675 0.35129399 0.65051837 0.32936478 0.57780178 0.50256364 0.32941745 0.21736820 0.56490258 0.60798948 0.32233896 0.46187966 0.28385326 0.51511112 0.65045138 0.48999801 0.61392423 0.44832502 0.33473106 0.10736141 0.66239913 0.22691202 0.19038765 0.46166981 0.64975149 0.30549307 0.32122890 0.71295194 0.28935045 0.55984724 0.14585514 0.54569020 0.69971377 0.38397585 0.57459239 0.74311963 0.38852219 0.81176590 0.52473309 0.47227797 0.64409927 0.30444853 0.59042373 0.71686388 0.49484269 0.32179620 0.77685703 0.50579134 position of ions in cartesian coordinates (Angst): 4.74555980 2.31142520 4.90178680 5.78152650 4.81075910 4.84444700 2.89556750 3.51293990 6.50518370 3.29364780 5.77801780 5.02563640 3.29417450 2.17368200 5.64902580 6.07989480 3.22338960 4.61879660 2.83853260 5.15111120 6.50451380 4.89998010 6.13924230 4.48325020 3.34731060 1.07361410 6.62399130 2.26912020 1.90387650 4.61669810 6.49751490 3.05493070 3.21228900 7.12951940 2.89350450 5.59847240 1.45855140 5.45690200 6.99713770 3.83975850 5.74592390 7.43119630 3.88522190 8.11765900 5.24733090 4.72277970 6.44099270 3.04448530 5.90423730 7.16863880 4.94842690 3.21796200 7.76857030 5.05791340 -------------------------------------------------------------------------------------------------------- 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 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3703978E+03 (-0.1435295E+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 = 1145.89791565 -Hartree energ DENC = -2937.84718123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43755447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01003377 eigenvalues EBANDS = -270.80527185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.39780126 eV energy without entropy = 370.40783503 energy(sigma->0) = 370.40114585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3664842E+03 (-0.3543574E+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 = 1145.89791565 -Hartree energ DENC = -2937.84718123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43755447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00429472 eigenvalues EBANDS = -637.30382908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.91357253 eV energy without entropy = 3.90927780 energy(sigma->0) = 3.91214095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9934544E+02 (-0.9897670E+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 = 1145.89791565 -Hartree energ DENC = -2937.84718123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43755447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01993784 eigenvalues EBANDS = -736.66491637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43187165 eV energy without entropy = -95.45180948 energy(sigma->0) = -95.43851759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4737625E+01 (-0.4723020E+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 = 1145.89791565 -Hartree energ DENC = -2937.84718123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43755447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02946207 eigenvalues EBANDS = -741.41206598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16949702 eV energy without entropy = -100.19895909 energy(sigma->0) = -100.17931771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9879789E-01 (-0.9874149E-01) number of electron 50.0000149 magnetization augmentation part 2.6823003 magnetization Broyden mixing: rms(total) = 0.22505E+01 rms(broyden)= 0.22496E+01 rms(prec ) = 0.27520E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -2937.84718123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43755447 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02907567 eigenvalues EBANDS = -741.51047747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26829492 eV energy without entropy = -100.29737059 energy(sigma->0) = -100.27798681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8538367E+01 (-0.3001853E+01) number of electron 50.0000124 magnetization augmentation part 2.1156725 magnetization Broyden mixing: rms(total) = 0.11798E+01 rms(broyden)= 0.11795E+01 rms(prec ) = 0.13115E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 1.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3038.66419406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14219615 PAW double counting = 3131.94251114 -3070.29453062 entropy T*S EENTRO = 0.01818234 eigenvalues EBANDS = -637.40716001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72992821 eV energy without entropy = -91.74811054 energy(sigma->0) = -91.73598899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8361559E+00 (-0.1747058E+00) number of electron 50.0000121 magnetization augmentation part 2.0256889 magnetization Broyden mixing: rms(total) = 0.48071E+00 rms(broyden)= 0.48064E+00 rms(prec ) = 0.58573E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2713 1.1216 1.4209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3065.07673390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25541378 PAW double counting = 4816.84976875 -4755.31757701 entropy T*S EENTRO = 0.01552512 eigenvalues EBANDS = -612.15323592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89377233 eV energy without entropy = -90.90929745 energy(sigma->0) = -90.89894737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3756752E+00 (-0.5756392E-01) number of electron 50.0000123 magnetization augmentation part 2.0491204 magnetization Broyden mixing: rms(total) = 0.16542E+00 rms(broyden)= 0.16541E+00 rms(prec ) = 0.22617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.1772 1.1078 1.1078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3080.41415886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49138286 PAW double counting = 5549.81795466 -5488.28078540 entropy T*S EENTRO = 0.01406112 eigenvalues EBANDS = -597.67961831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51809709 eV energy without entropy = -90.53215821 energy(sigma->0) = -90.52278413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8695803E-01 (-0.1286647E-01) number of electron 50.0000123 magnetization augmentation part 2.0496188 magnetization Broyden mixing: rms(total) = 0.43229E-01 rms(broyden)= 0.43206E-01 rms(prec ) = 0.87185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5148 2.3751 1.0882 1.0882 1.5077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3096.67182083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49364086 PAW double counting = 5843.42620418 -5781.94582225 entropy T*S EENTRO = 0.01385409 eigenvalues EBANDS = -582.28026196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43113906 eV energy without entropy = -90.44499315 energy(sigma->0) = -90.43575709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1004650E-01 (-0.3402796E-02) number of electron 50.0000122 magnetization augmentation part 2.0412710 magnetization Broyden mixing: rms(total) = 0.28425E-01 rms(broyden)= 0.28416E-01 rms(prec ) = 0.54845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6452 2.4861 2.4861 0.9568 1.1484 1.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3105.30559700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83602234 PAW double counting = 5865.48873339 -5804.01935145 entropy T*S EENTRO = 0.01398727 eigenvalues EBANDS = -573.96795396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42109256 eV energy without entropy = -90.43507983 energy(sigma->0) = -90.42575499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.3885241E-02 (-0.9615274E-03) number of electron 50.0000123 magnetization augmentation part 2.0471622 magnetization Broyden mixing: rms(total) = 0.15216E-01 rms(broyden)= 0.15208E-01 rms(prec ) = 0.31406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5743 2.6916 1.9730 1.4467 0.9963 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3108.26374712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81539264 PAW double counting = 5788.00296659 -5726.49308242 entropy T*S EENTRO = 0.01404018 eigenvalues EBANDS = -571.03361451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42497780 eV energy without entropy = -90.43901798 energy(sigma->0) = -90.42965786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2367475E-02 (-0.3239413E-03) number of electron 50.0000122 magnetization augmentation part 2.0439708 magnetization Broyden mixing: rms(total) = 0.85828E-02 rms(broyden)= 0.85788E-02 rms(prec ) = 0.20558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6818 3.2388 2.4742 1.8904 1.1093 1.1093 0.9755 0.9755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3110.97258522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92251057 PAW double counting = 5815.23948202 -5753.73478046 entropy T*S EENTRO = 0.01403380 eigenvalues EBANDS = -568.42907282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42734528 eV energy without entropy = -90.44137907 energy(sigma->0) = -90.43202321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.3840585E-02 (-0.1980132E-03) number of electron 50.0000123 magnetization augmentation part 2.0459965 magnetization Broyden mixing: rms(total) = 0.77082E-02 rms(broyden)= 0.77061E-02 rms(prec ) = 0.12832E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7073 3.5212 2.3844 2.3844 0.9372 1.1207 1.1207 1.0949 1.0949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3112.47348323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90576537 PAW double counting = 5793.17557296 -5731.65560540 entropy T*S EENTRO = 0.01404455 eigenvalues EBANDS = -566.93054696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43118586 eV energy without entropy = -90.44523041 energy(sigma->0) = -90.43586738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3084146E-02 (-0.1022458E-03) number of electron 50.0000122 magnetization augmentation part 2.0447696 magnetization Broyden mixing: rms(total) = 0.34870E-02 rms(broyden)= 0.34828E-02 rms(prec ) = 0.68192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 5.1390 2.6675 2.1993 1.3135 0.9185 1.1171 1.1171 1.0542 1.0542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.43744696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92963364 PAW double counting = 5803.98522716 -5742.46992240 entropy T*S EENTRO = 0.01404267 eigenvalues EBANDS = -565.98887098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43427001 eV energy without entropy = -90.44831268 energy(sigma->0) = -90.43895090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2155107E-02 (-0.3275856E-04) number of electron 50.0000122 magnetization augmentation part 2.0443087 magnetization Broyden mixing: rms(total) = 0.37373E-02 rms(broyden)= 0.37365E-02 rms(prec ) = 0.54848E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9005 5.9456 2.7129 2.3142 1.8343 1.1034 1.1034 0.9351 0.9351 1.0605 1.0605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.75014462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92900606 PAW double counting = 5806.09463313 -5744.58008108 entropy T*S EENTRO = 0.01404421 eigenvalues EBANDS = -565.67694966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43642512 eV energy without entropy = -90.45046933 energy(sigma->0) = -90.44110652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.1596155E-02 (-0.3488296E-04) number of electron 50.0000122 magnetization augmentation part 2.0444391 magnetization Broyden mixing: rms(total) = 0.19627E-02 rms(broyden)= 0.19605E-02 rms(prec ) = 0.29888E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0060 6.7302 3.1719 2.5981 1.9493 1.0803 1.0803 1.3447 1.1319 1.1319 0.8907 0.9572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.81873724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92567572 PAW double counting = 5805.89551009 -5744.38106299 entropy T*S EENTRO = 0.01404148 eigenvalues EBANDS = -565.60651518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43802127 eV energy without entropy = -90.45206275 energy(sigma->0) = -90.44270177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.8011570E-03 (-0.1221480E-04) number of electron 50.0000122 magnetization augmentation part 2.0449476 magnetization Broyden mixing: rms(total) = 0.12583E-02 rms(broyden)= 0.12573E-02 rms(prec ) = 0.16283E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9904 7.1297 3.5098 2.5955 2.0012 1.5322 1.0166 1.0166 1.1292 1.1292 0.9326 0.9462 0.9462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.71059160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91841996 PAW double counting = 5804.33054909 -5742.81524097 entropy T*S EENTRO = 0.01403411 eigenvalues EBANDS = -565.70905986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43882243 eV energy without entropy = -90.45285653 energy(sigma->0) = -90.44350046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2027766E-03 (-0.1987990E-05) number of electron 50.0000122 magnetization augmentation part 2.0449624 magnetization Broyden mixing: rms(total) = 0.89733E-03 rms(broyden)= 0.89723E-03 rms(prec ) = 0.11586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0851 7.5083 4.1185 2.6223 2.6223 1.7248 1.0764 1.0764 1.1595 1.1595 0.9213 0.9213 1.0980 1.0980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.69515033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91762606 PAW double counting = 5804.26258509 -5742.74730817 entropy T*S EENTRO = 0.01403387 eigenvalues EBANDS = -565.72387858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43902521 eV energy without entropy = -90.45305908 energy(sigma->0) = -90.44370316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) :-0.1641543E-03 (-0.2579555E-05) number of electron 50.0000122 magnetization augmentation part 2.0447969 magnetization Broyden mixing: rms(total) = 0.25355E-03 rms(broyden)= 0.25320E-03 rms(prec ) = 0.35785E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0605 7.6785 4.4048 2.5865 2.5865 1.7266 1.5598 1.0612 1.0612 1.1527 1.1527 0.9338 0.9057 1.0182 1.0182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.67940547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91716577 PAW double counting = 5804.37170418 -5742.85656131 entropy T*S EENTRO = 0.01403512 eigenvalues EBANDS = -565.73919451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43918936 eV energy without entropy = -90.45322448 energy(sigma->0) = -90.44386773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2092968E-04 (-0.4398463E-06) number of electron 50.0000122 magnetization augmentation part 2.0447692 magnetization Broyden mixing: rms(total) = 0.25038E-03 rms(broyden)= 0.25022E-03 rms(prec ) = 0.31881E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0709 7.8151 4.6784 2.5388 2.4518 2.4518 1.6392 1.0724 1.0724 1.1790 1.1790 1.0711 1.0711 0.8998 0.9718 0.9718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.68678513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91773323 PAW double counting = 5804.80337120 -5743.28825348 entropy T*S EENTRO = 0.01403378 eigenvalues EBANDS = -565.73237673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43921029 eV energy without entropy = -90.45324407 energy(sigma->0) = -90.44388822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.1663462E-04 (-0.1978326E-06) number of electron 50.0000122 magnetization augmentation part 2.0447792 magnetization Broyden mixing: rms(total) = 0.17051E-03 rms(broyden)= 0.17049E-03 rms(prec ) = 0.21439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0518 7.9483 4.9059 2.7648 2.7648 2.0960 1.8072 1.0679 1.0679 1.1406 1.1406 1.1026 1.1026 1.0517 1.0517 0.8900 0.9258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.68908565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91789592 PAW double counting = 5804.64270780 -5743.12758683 entropy T*S EENTRO = 0.01403296 eigenvalues EBANDS = -565.73025797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43922693 eV energy without entropy = -90.45325988 energy(sigma->0) = -90.44390458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.3603365E-05 (-0.5920384E-07) number of electron 50.0000122 magnetization augmentation part 2.0447792 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1145.89791565 -Hartree energ DENC = -3113.68661967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91772781 PAW double counting = 5804.48150159 -5742.96634947 entropy T*S EENTRO = 0.01403307 eigenvalues EBANDS = -565.73259070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43923053 eV energy without entropy = -90.45326359 energy(sigma->0) = -90.44390822 -------------------------------------------------------------------------------------------------------- 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 -79.7431 2 -79.7173 3 -79.7342 4 -79.5421 5 -93.0752 6 -93.0842 7 -93.1553 8 -93.3749 9 -39.6345 10 -39.6416 11 -39.7310 12 -39.7020 13 -39.7754 14 -39.5646 15 -40.5353 16 -39.7533 17 -39.6909 18 -40.7211 E-fermi : -5.6870 XC(G=0): -2.5608 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3198 2.00000 2 -23.8381 2.00000 3 -23.6858 2.00000 4 -23.1592 2.00000 5 -14.2254 2.00000 6 -13.1935 2.00000 7 -12.8444 2.00000 8 -11.0762 2.00000 9 -10.6253 2.00000 10 -9.8438 2.00000 11 -9.5961 2.00000 12 -9.3029 2.00000 13 -9.2268 2.00000 14 -8.8551 2.00000 15 -8.7004 2.00000 16 -8.3781 2.00000 17 -8.1454 2.00000 18 -7.5849 2.00000 19 -7.4487 2.00000 20 -7.1702 2.00000 21 -6.9711 2.00000 22 -6.4687 2.00000 23 -6.1881 2.00226 24 -6.1571 2.00440 25 -5.8452 1.97538 26 0.0295 0.00000 27 0.2191 0.00000 28 0.4589 0.00000 29 0.5544 0.00000 30 0.7508 0.00000 31 1.1481 0.00000 32 1.3849 0.00000 33 1.4912 0.00000 34 1.5826 0.00000 35 1.6394 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3203 2.00000 2 -23.8386 2.00000 3 -23.6862 2.00000 4 -23.1598 2.00000 5 -14.2256 2.00000 6 -13.1938 2.00000 7 -12.8448 2.00000 8 -11.0768 2.00000 9 -10.6251 2.00000 10 -9.8429 2.00000 11 -9.5967 2.00000 12 -9.3039 2.00000 13 -9.2300 2.00000 14 -8.8553 2.00000 15 -8.7007 2.00000 16 -8.3780 2.00000 17 -8.1449 2.00000 18 -7.5858 2.00000 19 -7.4495 2.00000 20 -7.1717 2.00000 21 -6.9715 2.00000 22 -6.4697 2.00000 23 -6.1891 2.00221 24 -6.1565 2.00446 25 -5.8497 1.98671 26 0.0423 0.00000 27 0.3164 0.00000 28 0.4330 0.00000 29 0.7150 0.00000 30 0.7372 0.00000 31 1.0399 0.00000 32 1.3096 0.00000 33 1.4027 0.00000 34 1.5437 0.00000 35 1.7225 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-205.07034 -0.02440 0.03323 -0.45452 Local -2094.48979 -3566.86187 -324.65727 79.34761 152.04326 939.61065 n-local 15.66891 14.54364 15.56116 1.65517 -1.53391 0.32371 augment 7.15903 6.91205 7.96436 -0.21069 0.17264 0.49123 Kinetic 740.21855 735.55717 766.53618 -4.42168 2.24058 16.25149 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.2524202 1.7273959 -2.4141356 -2.7872745 0.8260275 1.4561945 in kB -10.0174859 2.7675946 -3.8678734 -4.4657080 1.3234426 2.3330818 external PRESSURE = -3.7059216 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4392305285 eV energy without entropy= -90.4532635942 energy(sigma->0) = -90.44390822 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.979 0.005 4.219 2 1.238 2.984 0.005 4.226 3 1.237 2.976 0.005 4.218 4 1.246 2.922 0.006 4.174 5 0.674 0.966 0.314 1.954 6 0.675 0.970 0.316 1.961 7 0.672 0.953 0.297 1.922 8 0.671 0.921 0.275 1.867 9 0.155 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.154 12 0.154 0.001 0.000 0.155 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.149 0.001 0.000 0.149 18 0.151 0.001 0.000 0.152 -------------------------------------------------- tot 9.17 15.68 1.22 26.08 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): 154.795 User time (sec): 153.903 System time (sec): 0.892 Elapsed time (sec): 155.030 Maximum memory used (kb): 891320. Average memory used (kb): N/A Minor page faults: 177569 Major page faults: 0 Voluntary context switches: 2964