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 04:02:46 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 0.472 0.217 0.494- 6 1.64 5 1.65 2 0.567 0.453 0.400- 8 1.64 6 1.65 3 0.324 0.349 0.678- 5 1.64 7 1.65 4 0.374 0.579 0.542- 8 1.64 7 1.65 5 0.334 0.216 0.583- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.64 9 0.336 0.097 0.672- 5 1.48 10 0.218 0.213 0.489- 5 1.49 11 0.659 0.229 0.325- 6 1.48 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.658- 7 1.49 14 0.355 0.569 0.799- 7 1.49 15 0.320 0.901 0.423- 18 0.76 16 0.473 0.678 0.332- 8 1.49 17 0.614 0.665 0.534- 8 1.49 18 0.291 0.855 0.476- 15 0.76 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) 0.472079800 0.217237870 0.493907930 0.566856030 0.452664220 0.400345030 0.323757590 0.349477080 0.677993870 0.374206960 0.578950600 0.542007090 0.333787030 0.215662590 0.583099480 0.605381260 0.298557620 0.444657010 0.298932860 0.512365450 0.672978590 0.509442200 0.597767100 0.451925250 0.336057570 0.096736300 0.671966930 0.218469520 0.213030870 0.488949530 0.659490750 0.229125610 0.325196490 0.704294350 0.302717970 0.556283170 0.153770900 0.540509520 0.658165930 0.355048590 0.568906880 0.798530940 0.320008570 0.901301230 0.423099010 0.473400970 0.677663440 0.331645560 0.614444370 0.664980310 0.534155670 0.290656780 0.854863250 0.476150280 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) 0.47207980 0.21723787 0.49390793 0.56685603 0.45266422 0.40034503 0.32375759 0.34947708 0.67799387 0.37420696 0.57895060 0.54200709 0.33378703 0.21566259 0.58309948 0.60538126 0.29855762 0.44465701 0.29893286 0.51236545 0.67297859 0.50944220 0.59776710 0.45192525 0.33605757 0.09673630 0.67196693 0.21846952 0.21303087 0.48894953 0.65949075 0.22912561 0.32519649 0.70429435 0.30271797 0.55628317 0.15377090 0.54050952 0.65816593 0.35504859 0.56890688 0.79853094 0.32000857 0.90130123 0.42309901 0.47340097 0.67766344 0.33164556 0.61444437 0.66498031 0.53415567 0.29065678 0.85486325 0.47615028 position of ions in cartesian coordinates (Angst): 4.72079800 2.17237870 4.93907930 5.66856030 4.52664220 4.00345030 3.23757590 3.49477080 6.77993870 3.74206960 5.78950600 5.42007090 3.33787030 2.15662590 5.83099480 6.05381260 2.98557620 4.44657010 2.98932860 5.12365450 6.72978590 5.09442200 5.97767100 4.51925250 3.36057570 0.96736300 6.71966930 2.18469520 2.13030870 4.88949530 6.59490750 2.29125610 3.25196490 7.04294350 3.02717970 5.56283170 1.53770900 5.40509520 6.58165930 3.55048590 5.68906880 7.98530940 3.20008570 9.01301230 4.23099010 4.73400970 6.77663440 3.31645560 6.14444370 6.64980310 5.34155670 2.90656780 8.54863250 4.76150280 -------------------------------------------------------------------------------------------------------- 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 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. 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 1335 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3740383E+03 (-0.1427871E+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 = 1069.27227593 -Hartree energ DENC = -2861.13780724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04204311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01891999 eigenvalues EBANDS = -266.88191531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.03833447 eV energy without entropy = 374.01941448 energy(sigma->0) = 374.03202781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707476E+03 (-0.3579476E+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 = 1069.27227593 -Hartree energ DENC = -2861.13780724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04204311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145756 eigenvalues EBANDS = -637.61207904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29070831 eV energy without entropy = 3.28925075 energy(sigma->0) = 3.29022246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9977831E+02 (-0.9944751E+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 = 1069.27227593 -Hartree energ DENC = -2861.13780724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04204311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01432960 eigenvalues EBANDS = -737.40325621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.48759682 eV energy without entropy = -96.50192642 energy(sigma->0) = -96.49237335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4725573E+01 (-0.4714501E+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 = 1069.27227593 -Hartree energ DENC = -2861.13780724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04204311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01795658 eigenvalues EBANDS = -742.13245614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21316976 eV energy without entropy = -101.23112634 energy(sigma->0) = -101.21915529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9437998E-01 (-0.9433884E-01) number of electron 49.9999978 magnetization augmentation part 2.6993367 magnetization Broyden mixing: rms(total) = 0.22660E+01 rms(broyden)= 0.22651E+01 rms(prec ) = 0.27690E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -2861.13780724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04204311 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01761921 eigenvalues EBANDS = -742.22649874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30754974 eV energy without entropy = -101.32516895 energy(sigma->0) = -101.31342281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8647745E+01 (-0.3091911E+01) number of electron 49.9999979 magnetization augmentation part 2.1310733 magnetization Broyden mixing: rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01 rms(prec ) = 0.13204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -2963.05356770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86994131 PAW double counting = 3153.89250799 -3092.28223226 entropy T*S EENTRO = 0.01729001 eigenvalues EBANDS = -637.01117110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65980464 eV energy without entropy = -92.67709464 energy(sigma->0) = -92.66556797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8582264E+00 (-0.1722646E+00) number of electron 49.9999980 magnetization augmentation part 2.0447419 magnetization Broyden mixing: rms(total) = 0.47912E+00 rms(broyden)= 0.47905E+00 rms(prec ) = 0.58274E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2751 1.1160 1.4342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -2989.36911774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04213504 PAW double counting = 4866.13151955 -4804.64541593 entropy T*S EENTRO = 0.01518039 eigenvalues EBANDS = -611.88330664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80157820 eV energy without entropy = -91.81675859 energy(sigma->0) = -91.80663833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3738531E+00 (-0.5420079E-01) number of electron 49.9999980 magnetization augmentation part 2.0639410 magnetization Broyden mixing: rms(total) = 0.16321E+00 rms(broyden)= 0.16320E+00 rms(prec ) = 0.22227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1953 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3004.88321728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33639552 PAW double counting = 5631.50754838 -5570.03186685 entropy T*S EENTRO = 0.01387268 eigenvalues EBANDS = -597.27788470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42772513 eV energy without entropy = -91.44159781 energy(sigma->0) = -91.43234935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8205926E-01 (-0.1316426E-01) number of electron 49.9999980 magnetization augmentation part 2.0660011 magnetization Broyden mixing: rms(total) = 0.42207E-01 rms(broyden)= 0.42186E-01 rms(prec ) = 0.85213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5688 2.4256 1.0961 1.0961 1.6572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3020.66894914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34223642 PAW double counting = 5934.17782868 -5872.75556069 entropy T*S EENTRO = 0.01380053 eigenvalues EBANDS = -582.36244880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34566586 eV energy without entropy = -91.35946639 energy(sigma->0) = -91.35026604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8384140E-02 (-0.4288844E-02) number of electron 49.9999981 magnetization augmentation part 2.0556057 magnetization Broyden mixing: rms(total) = 0.29676E-01 rms(broyden)= 0.29664E-01 rms(prec ) = 0.53003E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 2.4783 2.4783 0.9471 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3030.31193870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72085881 PAW double counting = 5947.26284248 -5885.85526744 entropy T*S EENTRO = 0.01413025 eigenvalues EBANDS = -573.07533426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33728172 eV energy without entropy = -91.35141197 energy(sigma->0) = -91.34199180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4277044E-02 (-0.1151497E-02) number of electron 49.9999981 magnetization augmentation part 2.0622738 magnetization Broyden mixing: rms(total) = 0.13426E-01 rms(broyden)= 0.13418E-01 rms(prec ) = 0.29358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6487 2.7777 1.9175 1.9175 0.9540 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3031.78781058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64196827 PAW double counting = 5869.24316071 -5807.79063014 entropy T*S EENTRO = 0.01411392 eigenvalues EBANDS = -571.56978808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34155877 eV energy without entropy = -91.35567269 energy(sigma->0) = -91.34626341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3150804E-02 (-0.2703911E-03) number of electron 49.9999981 magnetization augmentation part 2.0624777 magnetization Broyden mixing: rms(total) = 0.99721E-02 rms(broyden)= 0.99712E-02 rms(prec ) = 0.18617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7708 3.5806 2.5441 2.0088 0.9888 0.9888 1.1422 1.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3034.74197363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74000280 PAW double counting = 5886.09422382 -5824.63870482 entropy T*S EENTRO = 0.01405692 eigenvalues EBANDS = -568.71974179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34470957 eV energy without entropy = -91.35876649 energy(sigma->0) = -91.34939521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3546339E-02 (-0.1094491E-03) number of electron 49.9999981 magnetization augmentation part 2.0611438 magnetization Broyden mixing: rms(total) = 0.48477E-02 rms(broyden)= 0.48463E-02 rms(prec ) = 0.93864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8106 4.0379 2.4409 2.2389 0.9426 1.2765 1.1860 1.1811 1.1811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3036.25428855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74735515 PAW double counting = 5881.64505666 -5820.18766134 entropy T*S EENTRO = 0.01409419 eigenvalues EBANDS = -567.22023914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34825591 eV energy without entropy = -91.36235010 energy(sigma->0) = -91.35295397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3511136E-02 (-0.8551520E-04) number of electron 49.9999981 magnetization augmentation part 2.0602161 magnetization Broyden mixing: rms(total) = 0.36249E-02 rms(broyden)= 0.36221E-02 rms(prec ) = 0.59455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8776 5.3072 2.6410 2.2977 1.4237 0.9135 1.0723 1.0723 1.0852 1.0852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3036.96168325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75809365 PAW double counting = 5890.07146993 -5828.61686499 entropy T*S EENTRO = 0.01417779 eigenvalues EBANDS = -566.52438730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35176704 eV energy without entropy = -91.36594483 energy(sigma->0) = -91.35649297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1158170E-02 (-0.1620524E-04) number of electron 49.9999981 magnetization augmentation part 2.0598083 magnetization Broyden mixing: rms(total) = 0.34224E-02 rms(broyden)= 0.34220E-02 rms(prec ) = 0.49344E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9280 5.9954 2.7533 2.3312 1.8421 0.9424 0.9424 1.1121 1.1121 1.1248 1.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3037.13841567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76135051 PAW double counting = 5891.69578676 -5830.24217222 entropy T*S EENTRO = 0.01414952 eigenvalues EBANDS = -566.35105124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35292521 eV energy without entropy = -91.36707473 energy(sigma->0) = -91.35764172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1357242E-02 (-0.2807211E-04) number of electron 49.9999981 magnetization augmentation part 2.0606025 magnetization Broyden mixing: rms(total) = 0.14297E-02 rms(broyden)= 0.14271E-02 rms(prec ) = 0.23038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0181 6.9101 3.2201 2.5375 1.9993 1.2718 1.1594 1.1594 0.9555 0.9555 1.0154 1.0154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3037.05004595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75103429 PAW double counting = 5887.15888412 -5825.70337121 entropy T*S EENTRO = 0.01411728 eigenvalues EBANDS = -566.43232810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35428246 eV energy without entropy = -91.36839974 energy(sigma->0) = -91.35898822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5454567E-03 (-0.6920407E-05) number of electron 49.9999981 magnetization augmentation part 2.0609439 magnetization Broyden mixing: rms(total) = 0.13244E-02 rms(broyden)= 0.13240E-02 rms(prec ) = 0.17476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9967 7.0883 3.3594 2.5462 2.2120 1.5469 1.0386 1.0386 1.1336 1.1336 0.9784 0.9784 0.9066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3037.00161260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74737902 PAW double counting = 5886.28677843 -5824.83078035 entropy T*S EENTRO = 0.01412914 eigenvalues EBANDS = -566.47814867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35482791 eV energy without entropy = -91.36895705 energy(sigma->0) = -91.35953763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2275460E-03 (-0.3884745E-05) number of electron 49.9999981 magnetization augmentation part 2.0608247 magnetization Broyden mixing: rms(total) = 0.84450E-03 rms(broyden)= 0.84394E-03 rms(prec ) = 0.10731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0203 7.2581 3.9815 2.6138 2.4022 1.7226 1.0055 1.0055 1.1523 1.1523 1.0728 1.0728 0.9123 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3036.98104778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74637855 PAW double counting = 5886.18263848 -5824.72675603 entropy T*S EENTRO = 0.01414108 eigenvalues EBANDS = -566.49783687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35505546 eV energy without entropy = -91.36919654 energy(sigma->0) = -91.35976915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9007475E-04 (-0.9721643E-06) number of electron 49.9999981 magnetization augmentation part 2.0606817 magnetization Broyden mixing: rms(total) = 0.45179E-03 rms(broyden)= 0.45165E-03 rms(prec ) = 0.59256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0508 7.6312 4.4131 2.7771 2.3798 1.8952 1.0338 1.0338 1.1727 1.1727 0.9529 1.0152 1.0152 1.1092 1.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3036.99033050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74718328 PAW double counting = 5886.88522732 -5825.42967988 entropy T*S EENTRO = 0.01414038 eigenvalues EBANDS = -566.48911326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35514553 eV energy without entropy = -91.36928591 energy(sigma->0) = -91.35985899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3591888E-04 (-0.6185285E-06) number of electron 49.9999981 magnetization augmentation part 2.0605716 magnetization Broyden mixing: rms(total) = 0.19257E-03 rms(broyden)= 0.19228E-03 rms(prec ) = 0.27220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0557 7.7878 4.6087 2.6499 2.6499 1.9969 1.7583 1.0383 1.0383 1.1634 1.1634 1.0746 1.0746 0.9208 0.9555 0.9555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3036.99918469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74800050 PAW double counting = 5887.24293180 -5825.78758801 entropy T*S EENTRO = 0.01413581 eigenvalues EBANDS = -566.48090398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35518145 eV energy without entropy = -91.36931726 energy(sigma->0) = -91.35989339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1950847E-04 (-0.3932708E-06) number of electron 49.9999981 magnetization augmentation part 2.0606057 magnetization Broyden mixing: rms(total) = 0.19837E-03 rms(broyden)= 0.19823E-03 rms(prec ) = 0.25124E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0456 7.9452 4.8900 2.8223 2.8223 2.1870 1.8034 1.0410 1.0410 1.1500 1.1500 1.0359 1.0359 0.9092 0.9092 0.9934 0.9934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3036.99076960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74756215 PAW double counting = 5887.05255771 -5825.59713245 entropy T*S EENTRO = 0.01413293 eigenvalues EBANDS = -566.48897883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35520096 eV energy without entropy = -91.36933389 energy(sigma->0) = -91.35991194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3392539E-05 (-0.7823604E-07) number of electron 49.9999981 magnetization augmentation part 2.0606057 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.27227593 -Hartree energ DENC = -3036.99082715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74757121 PAW double counting = 5887.04681680 -5825.59138378 entropy T*S EENTRO = 0.01413400 eigenvalues EBANDS = -566.48894255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35520435 eV energy without entropy = -91.36933835 energy(sigma->0) = -91.35991569 -------------------------------------------------------------------------------------------------------- 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 -79.6917 2 -79.6674 3 -79.7498 4 -79.7647 5 -93.1480 6 -93.1253 7 -93.2220 8 -93.1110 9 -39.6950 10 -39.6534 11 -39.6799 12 -39.6377 13 -39.7485 14 -39.7579 15 -40.3383 16 -39.6251 17 -39.6064 18 -40.3440 E-fermi : -5.7175 XC(G=0): -2.6019 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3218 2.00000 2 -23.8028 2.00000 3 -23.7845 2.00000 4 -23.2415 2.00000 5 -14.2912 2.00000 6 -13.1119 2.00000 7 -12.9954 2.00000 8 -11.0602 2.00000 9 -10.2783 2.00000 10 -9.6572 2.00000 11 -9.3978 2.00000 12 -9.1811 2.00000 13 -9.1142 2.00000 14 -9.0068 2.00000 15 -8.8065 2.00000 16 -8.4864 2.00000 17 -8.1174 2.00000 18 -7.6791 2.00000 19 -7.6362 2.00000 20 -7.1701 2.00000 21 -6.9521 2.00000 22 -6.8553 2.00000 23 -6.2246 2.00197 24 -6.1772 2.00543 25 -5.8808 1.98826 26 0.1838 0.00000 27 0.3817 0.00000 28 0.5088 0.00000 29 0.5842 0.00000 30 0.7383 0.00000 31 1.2928 0.00000 32 1.3862 0.00000 33 1.5056 0.00000 34 1.5641 0.00000 35 1.7756 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3222 2.00000 2 -23.8033 2.00000 3 -23.7850 2.00000 4 -23.2420 2.00000 5 -14.2915 2.00000 6 -13.1124 2.00000 7 -12.9955 2.00000 8 -11.0608 2.00000 9 -10.2766 2.00000 10 -9.6595 2.00000 11 -9.3975 2.00000 12 -9.1824 2.00000 13 -9.1149 2.00000 14 -9.0072 2.00000 15 -8.8067 2.00000 16 -8.4869 2.00000 17 -8.1180 2.00000 18 -7.6796 2.00000 19 -7.6372 2.00000 20 -7.1713 2.00000 21 -6.9529 2.00000 22 -6.8564 2.00000 23 -6.2205 2.00216 24 -6.1787 2.00527 25 -5.8878 2.00421 26 0.3093 0.00000 27 0.3290 0.00000 28 0.5795 0.00000 29 0.6759 0.00000 30 0.7099 0.00000 31 0.9575 0.00000 32 1.4034 0.00000 33 1.5189 0.00000 34 1.6787 0.00000 35 1.6916 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3552043540 eV energy without entropy= -91.3693383541 energy(sigma->0) = -91.35991569 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.217 2 1.236 2.971 0.005 4.212 3 1.237 2.970 0.005 4.212 4 1.235 2.976 0.005 4.216 5 0.673 0.955 0.305 1.933 6 0.671 0.956 0.306 1.934 7 0.673 0.951 0.301 1.925 8 0.672 0.958 0.309 1.939 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.154 0.001 0.000 0.155 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.421 User time (sec): 158.629 System time (sec): 0.792 Elapsed time (sec): 159.621 Maximum memory used (kb): 887164. Average memory used (kb): N/A Minor page faults: 163046 Major page faults: 0 Voluntary context switches: 3693