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 06:06:18 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 0.226 0.486- 6 1.65 5 1.65 2 0.572 0.476 0.469- 6 1.63 8 1.63 3 0.302 0.353 0.652- 7 1.64 5 1.64 4 0.330 0.577 0.506- 7 1.66 8 1.71 5 0.331 0.217 0.566- 10 1.49 9 1.49 3 1.64 1 1.65 6 0.609 0.318 0.458- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.286 0.516 0.653- 14 1.48 13 1.50 3 1.64 4 1.66 8 0.486 0.614 0.447- 16 1.49 17 1.51 2 1.63 4 1.71 9 0.336 0.104 0.663- 5 1.49 10 0.224 0.200 0.463- 5 1.49 11 0.655 0.291 0.319- 6 1.49 12 0.713 0.294 0.563- 6 1.49 13 0.145 0.547 0.694- 7 1.50 14 0.381 0.578 0.748- 7 1.48 15 0.390 0.810 0.530- 16 0.469 0.656 0.306- 8 1.49 17 0.586 0.711 0.505- 8 1.51 18 0.322 0.784 0.503- 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) 0.475046920 0.225684900 0.485507980 0.571804250 0.476413890 0.468500600 0.301713380 0.353334280 0.651908480 0.330097270 0.576848310 0.505755960 0.331208710 0.216873400 0.565696690 0.608519470 0.317922720 0.458046290 0.285597110 0.516226220 0.653450540 0.486167810 0.613576770 0.447483330 0.335654130 0.103949350 0.663471800 0.224191070 0.199808780 0.463204250 0.655209350 0.290783380 0.319325540 0.712662240 0.293889530 0.562566610 0.145150990 0.547177290 0.694478450 0.381017420 0.578243480 0.748469390 0.389508120 0.810492150 0.529593050 0.468659730 0.655985020 0.305979720 0.585650720 0.711254980 0.504586290 0.322227230 0.784053430 0.503033120 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) 0.47504692 0.22568490 0.48550798 0.57180425 0.47641389 0.46850060 0.30171338 0.35333428 0.65190848 0.33009727 0.57684831 0.50575596 0.33120871 0.21687340 0.56569669 0.60851947 0.31792272 0.45804629 0.28559711 0.51622622 0.65345054 0.48616781 0.61357677 0.44748333 0.33565413 0.10394935 0.66347180 0.22419107 0.19980878 0.46320425 0.65520935 0.29078338 0.31932554 0.71266224 0.29388953 0.56256661 0.14515099 0.54717729 0.69447845 0.38101742 0.57824348 0.74846939 0.38950812 0.81049215 0.52959305 0.46865973 0.65598502 0.30597972 0.58565072 0.71125498 0.50458629 0.32222723 0.78405343 0.50303312 position of ions in cartesian coordinates (Angst): 4.75046920 2.25684900 4.85507980 5.71804250 4.76413890 4.68500600 3.01713380 3.53334280 6.51908480 3.30097270 5.76848310 5.05755960 3.31208710 2.16873400 5.65696690 6.08519470 3.17922720 4.58046290 2.85597110 5.16226220 6.53450540 4.86167810 6.13576770 4.47483330 3.35654130 1.03949350 6.63471800 2.24191070 1.99808780 4.63204250 6.55209350 2.90783380 3.19325540 7.12662240 2.93889530 5.62566610 1.45150990 5.47177290 6.94478450 3.81017420 5.78243480 7.48469390 3.89508120 8.10492150 5.29593050 4.68659730 6.55985020 3.05979720 5.85650720 7.11254980 5.04586290 3.22227230 7.84053430 5.03033120 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1338 Maximum index for augmentation-charges 4066 (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) : 0.3705810E+03 (-0.1434551E+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 = 1149.06824804 -Hartree energ DENC = -2941.01234691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40247611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00498611 eigenvalues EBANDS = -270.59716982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.58103930 eV energy without entropy = 370.58602541 energy(sigma->0) = 370.58270134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3661771E+03 (-0.3541536E+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 = 1149.06824804 -Hartree energ DENC = -2941.01234691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40247611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00352405 eigenvalues EBANDS = -636.78277313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.40394615 eV energy without entropy = 4.40042210 energy(sigma->0) = 4.40277147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9999680E+02 (-0.9966210E+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 = 1149.06824804 -Hartree energ DENC = -2941.01234691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40247611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01655730 eigenvalues EBANDS = -736.79260942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59285689 eV energy without entropy = -95.60941419 energy(sigma->0) = -95.59837599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4780723E+01 (-0.4765753E+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 = 1149.06824804 -Hartree energ DENC = -2941.01234691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40247611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02344184 eigenvalues EBANDS = -741.58021654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37357947 eV energy without entropy = -100.39702131 energy(sigma->0) = -100.38139342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9858282E-01 (-0.9852302E-01) number of electron 49.9999920 magnetization augmentation part 2.6937232 magnetization Broyden mixing: rms(total) = 0.22525E+01 rms(broyden)= 0.22516E+01 rms(prec ) = 0.27542E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -2941.01234691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40247611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02304915 eigenvalues EBANDS = -741.67840666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.47216229 eV energy without entropy = -100.49521143 energy(sigma->0) = -100.47984533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8560064E+01 (-0.3061121E+01) number of electron 49.9999931 magnetization augmentation part 2.1276637 magnetization Broyden mixing: rms(total) = 0.11769E+01 rms(broyden)= 0.11766E+01 rms(prec ) = 0.13079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 1.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3042.62525878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11261221 PAW double counting = 3134.11694354 -3072.48299339 entropy T*S EENTRO = 0.01858281 eigenvalues EBANDS = -636.75538428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.91209866 eV energy without entropy = -91.93068147 energy(sigma->0) = -91.91829293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8173789E+00 (-0.1748901E+00) number of electron 49.9999931 magnetization augmentation part 2.0372105 magnetization Broyden mixing: rms(total) = 0.47986E+00 rms(broyden)= 0.47979E+00 rms(prec ) = 0.58482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.1256 1.4089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3069.39489482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22422186 PAW double counting = 4815.87584781 -4754.36300774 entropy T*S EENTRO = 0.01644469 eigenvalues EBANDS = -611.15673078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09471975 eV energy without entropy = -91.11116443 energy(sigma->0) = -91.10020131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3745488E+00 (-0.5382821E-01) number of electron 49.9999931 magnetization augmentation part 2.0593372 magnetization Broyden mixing: rms(total) = 0.16692E+00 rms(broyden)= 0.16691E+00 rms(prec ) = 0.22842E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.1905 1.1072 1.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3084.80425604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45093347 PAW double counting = 5539.98137404 -5478.46675754 entropy T*S EENTRO = 0.01488974 eigenvalues EBANDS = -596.59975386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72017095 eV energy without entropy = -90.73506069 energy(sigma->0) = -90.72513420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9073594E-01 (-0.1294475E-01) number of electron 49.9999931 magnetization augmentation part 2.0602284 magnetization Broyden mixing: rms(total) = 0.42187E-01 rms(broyden)= 0.42165E-01 rms(prec ) = 0.87001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5398 2.3991 1.0886 1.0886 1.5827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3101.29381593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46828103 PAW double counting = 5843.51310194 -5782.05397707 entropy T*S EENTRO = 0.01456611 eigenvalues EBANDS = -580.98099033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62943501 eV energy without entropy = -90.64400112 energy(sigma->0) = -90.63429038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1032233E-01 (-0.3832692E-02) number of electron 49.9999931 magnetization augmentation part 2.0513985 magnetization Broyden mixing: rms(total) = 0.28703E-01 rms(broyden)= 0.28693E-01 rms(prec ) = 0.54053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.5111 2.5111 0.9545 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3110.59201398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82813212 PAW double counting = 5858.00387428 -5796.55586456 entropy T*S EENTRO = 0.01477532 eigenvalues EBANDS = -572.02141510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61911268 eV energy without entropy = -90.63388800 energy(sigma->0) = -90.62403779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4287873E-02 (-0.9690466E-03) number of electron 49.9999931 magnetization augmentation part 2.0572230 magnetization Broyden mixing: rms(total) = 0.14532E-01 rms(broyden)= 0.14524E-01 rms(prec ) = 0.30339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6120 2.7340 1.8222 1.8222 0.9724 1.1606 1.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3113.07731669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78365697 PAW double counting = 5776.32336696 -5714.83248286 entropy T*S EENTRO = 0.01488684 eigenvalues EBANDS = -569.53891101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62340056 eV energy without entropy = -90.63828739 energy(sigma->0) = -90.62836284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2746409E-02 (-0.2298834E-03) number of electron 49.9999931 magnetization augmentation part 2.0558080 magnetization Broyden mixing: rms(total) = 0.84287E-02 rms(broyden)= 0.84275E-02 rms(prec ) = 0.19091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7724 3.6014 2.5468 2.0174 1.1260 1.1260 0.9948 0.9948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3115.81509960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88264063 PAW double counting = 5799.85572494 -5738.36585259 entropy T*S EENTRO = 0.01480585 eigenvalues EBANDS = -566.90176543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62614696 eV energy without entropy = -90.64095282 energy(sigma->0) = -90.63108225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4022765E-02 (-0.1457057E-03) number of electron 49.9999931 magnetization augmentation part 2.0560942 magnetization Broyden mixing: rms(total) = 0.61868E-02 rms(broyden)= 0.61854E-02 rms(prec ) = 0.10810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7347 3.6235 2.3593 2.3593 0.9399 1.1294 1.1294 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3117.47769868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88119228 PAW double counting = 5788.11296852 -5726.61424516 entropy T*S EENTRO = 0.01480560 eigenvalues EBANDS = -565.25059152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63016973 eV energy without entropy = -90.64497533 energy(sigma->0) = -90.63510493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3325655E-02 (-0.9268809E-04) number of electron 49.9999931 magnetization augmentation part 2.0552924 magnetization Broyden mixing: rms(total) = 0.36993E-02 rms(broyden)= 0.36960E-02 rms(prec ) = 0.66170E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8791 5.3321 2.6720 2.2559 1.4648 1.1009 1.1009 0.9103 1.0373 1.0373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.18717008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89588392 PAW double counting = 5796.99603231 -5735.50139075 entropy T*S EENTRO = 0.01492773 eigenvalues EBANDS = -564.55517776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63349539 eV energy without entropy = -90.64842312 energy(sigma->0) = -90.63847130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1832811E-02 (-0.2865495E-04) number of electron 49.9999931 magnetization augmentation part 2.0547154 magnetization Broyden mixing: rms(total) = 0.38973E-02 rms(broyden)= 0.38965E-02 rms(prec ) = 0.55437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8943 5.8982 2.7443 2.3133 1.8400 1.1092 1.1092 0.9468 0.9468 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.49342939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89802926 PAW double counting = 5799.72146028 -5738.22824280 entropy T*S EENTRO = 0.01491271 eigenvalues EBANDS = -564.25145750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63532820 eV energy without entropy = -90.65024091 energy(sigma->0) = -90.64029910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.1320525E-02 (-0.3346249E-04) number of electron 49.9999931 magnetization augmentation part 2.0550021 magnetization Broyden mixing: rms(total) = 0.17839E-02 rms(broyden)= 0.17817E-02 rms(prec ) = 0.27502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9980 6.8161 3.1891 2.5844 1.9554 1.1534 1.1534 1.2036 0.9691 0.9000 1.0268 1.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.47953524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89208585 PAW double counting = 5797.85185126 -5736.35782210 entropy T*S EENTRO = 0.01486144 eigenvalues EBANDS = -564.26148918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63664872 eV energy without entropy = -90.65151017 energy(sigma->0) = -90.64160254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.6771426E-03 (-0.1084601E-04) number of electron 49.9999931 magnetization augmentation part 2.0555001 magnetization Broyden mixing: rms(total) = 0.13771E-02 rms(broyden)= 0.13764E-02 rms(prec ) = 0.18120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9964 7.0564 3.4859 2.5604 2.1087 1.5365 1.1423 1.1423 0.9311 1.0223 1.0223 0.9745 0.9745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.37986489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88581735 PAW double counting = 5796.45685914 -5734.96182622 entropy T*S EENTRO = 0.01487049 eigenvalues EBANDS = -564.35658097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63732586 eV energy without entropy = -90.65219635 energy(sigma->0) = -90.64228269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2554497E-03 (-0.2403453E-05) number of electron 49.9999931 magnetization augmentation part 2.0554652 magnetization Broyden mixing: rms(total) = 0.81306E-03 rms(broyden)= 0.81299E-03 rms(prec ) = 0.10662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0754 7.5115 4.1974 2.6279 2.5114 1.7871 1.0301 1.0301 1.1525 1.1525 1.0587 1.0587 0.9312 0.9312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.35406854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88439527 PAW double counting = 5795.70709241 -5734.21189485 entropy T*S EENTRO = 0.01487093 eigenvalues EBANDS = -564.38137578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63758131 eV energy without entropy = -90.65245224 energy(sigma->0) = -90.64253829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.1322195E-03 (-0.2031413E-05) number of electron 49.9999931 magnetization augmentation part 2.0553061 magnetization Broyden mixing: rms(total) = 0.22557E-03 rms(broyden)= 0.22513E-03 rms(prec ) = 0.33822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0255 7.5848 4.3283 2.5930 2.4983 1.8367 1.0335 1.0335 1.1617 1.1617 1.0946 1.0946 0.9051 0.9630 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.34284541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88438673 PAW double counting = 5796.01604970 -5734.52091735 entropy T*S EENTRO = 0.01487897 eigenvalues EBANDS = -564.39266541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63771353 eV energy without entropy = -90.65259250 energy(sigma->0) = -90.64267319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2692429E-04 (-0.4003791E-06) number of electron 49.9999931 magnetization augmentation part 2.0552859 magnetization Broyden mixing: rms(total) = 0.16410E-03 rms(broyden)= 0.16397E-03 rms(prec ) = 0.23499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0879 7.8486 4.7793 2.7338 2.7338 2.2057 1.7877 1.0366 1.0366 1.1552 1.1552 1.0683 1.0683 0.9007 0.9007 0.9076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.34672652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88473207 PAW double counting = 5796.28330447 -5734.78823231 entropy T*S EENTRO = 0.01487797 eigenvalues EBANDS = -564.38909537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63774046 eV energy without entropy = -90.65261843 energy(sigma->0) = -90.64269978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.2287032E-04 (-0.3434443E-06) number of electron 49.9999931 magnetization augmentation part 2.0552801 magnetization Broyden mixing: rms(total) = 0.18182E-03 rms(broyden)= 0.18179E-03 rms(prec ) = 0.22788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0429 7.9211 4.8837 2.8991 2.7298 2.0963 1.8613 1.0857 1.0857 1.1382 1.1382 0.9185 0.9185 1.0242 1.0242 0.9808 0.9808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.35170515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88501256 PAW double counting = 5796.27478456 -5734.77978934 entropy T*S EENTRO = 0.01487740 eigenvalues EBANDS = -564.38434259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63776333 eV energy without entropy = -90.65264073 energy(sigma->0) = -90.64272246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1638859E-05 (-0.4838999E-07) number of electron 49.9999931 magnetization augmentation part 2.0552801 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.06824804 -Hartree energ DENC = -3118.35262032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88501426 PAW double counting = 5796.23923475 -5734.74423487 entropy T*S EENTRO = 0.01487690 eigenvalues EBANDS = -564.38343493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63776497 eV energy without entropy = -90.65264187 energy(sigma->0) = -90.64272394 -------------------------------------------------------------------------------------------------------- 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 -79.6471 2 -79.6460 3 -79.7028 4 -79.5377 5 -93.1400 6 -93.0944 7 -93.1362 8 -93.2809 9 -39.6376 10 -39.6101 11 -39.6395 12 -39.6245 13 -39.8023 14 -39.6282 15 -40.6352 16 -39.7021 17 -39.6426 18 -40.7379 E-fermi : -5.6719 XC(G=0): -2.5666 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2789 2.00000 2 -23.7716 2.00000 3 -23.6583 2.00000 4 -23.1315 2.00000 5 -14.2226 2.00000 6 -13.2057 2.00000 7 -12.8014 2.00000 8 -11.0523 2.00000 9 -10.6644 2.00000 10 -9.7436 2.00000 11 -9.5666 2.00000 12 -9.2438 2.00000 13 -9.1759 2.00000 14 -8.8577 2.00000 15 -8.6473 2.00000 16 -8.3715 2.00000 17 -8.1761 2.00000 18 -7.5063 2.00000 19 -7.3774 2.00000 20 -7.1385 2.00000 21 -6.9999 2.00000 22 -6.4578 2.00000 23 -6.1847 2.00173 24 -6.1127 2.00783 25 -5.8289 1.97236 26 0.1297 0.00000 27 0.2358 0.00000 28 0.4451 0.00000 29 0.5884 0.00000 30 0.8144 0.00000 31 1.2460 0.00000 32 1.3791 0.00000 33 1.4556 0.00000 34 1.5704 0.00000 35 1.5953 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2792 2.00000 2 -23.7721 2.00000 3 -23.6588 2.00000 4 -23.1320 2.00000 5 -14.2228 2.00000 6 -13.2059 2.00000 7 -12.8018 2.00000 8 -11.0530 2.00000 9 -10.6642 2.00000 10 -9.7421 2.00000 11 -9.5673 2.00000 12 -9.2473 2.00000 13 -9.1767 2.00000 14 -8.8578 2.00000 15 -8.6471 2.00000 16 -8.3716 2.00000 17 -8.1760 2.00000 18 -7.5072 2.00000 19 -7.3784 2.00000 20 -7.1397 2.00000 21 -7.0006 2.00000 22 -6.4591 2.00000 23 -6.1849 2.00172 24 -6.1125 2.00786 25 -5.8334 1.98400 26 0.1735 0.00000 27 0.3535 0.00000 28 0.4184 0.00000 29 0.7060 0.00000 30 0.7679 0.00000 31 1.0426 0.00000 32 1.3968 0.00000 33 1.4208 0.00000 34 1.5177 0.00000 35 1.6710 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-204.96947 -0.07552 0.03565 -0.43326 Local -1975.10710 -3614.71984 -403.35791 123.19892 139.51259 984.64363 n-local 15.18440 14.06013 14.75086 1.22863 -1.16840 0.11162 augment 7.30372 7.03565 8.07678 -0.12073 0.11810 0.51765 Kinetic 740.95314 734.85109 765.35242 -2.01155 1.48688 15.61060 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.1555606 0.7379418 -3.2451271 -1.9534393 0.7482796 0.8105519 in kB -9.8622996 1.1823137 -5.1992691 -3.1297562 1.1988766 1.2986479 external PRESSURE = -4.6264184 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 = -90.6377649674 eV energy without entropy= -90.6526418712 energy(sigma->0) = -90.64272394 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.971 0.005 4.212 2 1.234 2.992 0.005 4.230 3 1.235 2.980 0.005 4.220 4 1.244 2.939 0.006 4.189 5 0.671 0.950 0.304 1.925 6 0.672 0.956 0.311 1.939 7 0.673 0.959 0.303 1.935 8 0.670 0.930 0.287 1.887 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.151 0.001 0.000 0.151 14 0.154 0.001 0.000 0.154 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.150 18 0.152 0.001 0.000 0.154 -------------------------------------------------- tot 9.15 15.68 1.23 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 158.139 User time (sec): 157.351 System time (sec): 0.788 Elapsed time (sec): 158.638 Maximum memory used (kb): 893132. Average memory used (kb): N/A Minor page faults: 148684 Major page faults: 0 Voluntary context switches: 4562