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 2024.09.20 00:06:32 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 08Apr2002 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 F 08Apr2002 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.300 0.750 0.545- 5 1.58 6 1.58 4 1.58 3 1.73 2 0.287 0.426 0.542- 7 1.59 10 1.59 8 1.59 3 1.73 3 0.352 0.586 0.529- 9 1.45 2 1.73 1 1.73 4 0.314 0.832 0.410- 1 1.58 5 0.384 0.831 0.651- 1 1.58 6 0.148 0.747 0.588- 1 1.58 7 0.145 0.449 0.608- 2 1.59 8 0.367 0.323 0.633- 2 1.59 9 0.488 0.597 0.480- 3 1.45 10 0.269 0.353 0.401- 2 1.59 11 0.528 0.343 0.387- 12 1.42 12 0.641 0.336 0.473- 11 1.42 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) 0.300233890 0.750382470 0.544547400 0.287389280 0.425917660 0.541772980 0.351585050 0.585736680 0.529418960 0.314387600 0.832348860 0.409958390 0.384382770 0.830937930 0.651323120 0.148266050 0.747298600 0.587963420 0.144938380 0.448923860 0.607822080 0.367417590 0.322635470 0.633212780 0.487903820 0.596542170 0.479747420 0.268878770 0.353256720 0.401339980 0.528107810 0.343037400 0.386818340 0.640912710 0.335733980 0.473345870 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 ---------------------------------------------------------------------------------------- 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= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 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 = 2 1 9 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 = 627.1 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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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) 0.30023389 0.75038247 0.54454740 0.28738928 0.42591766 0.54177298 0.35158505 0.58573668 0.52941896 0.31438760 0.83234886 0.40995839 0.38438277 0.83093793 0.65132312 0.14826605 0.74729860 0.58796342 0.14493838 0.44892386 0.60782208 0.36741759 0.32263547 0.63321278 0.48790382 0.59654217 0.47974742 0.26887877 0.35325672 0.40133998 0.52810781 0.34303740 0.38681834 0.64091271 0.33573398 0.47334587 position of ions in cartesian coordinates (Angst): 3.00233890 7.50382470 5.44547400 2.87389280 4.25917660 5.41772980 3.51585050 5.85736680 5.29418960 3.14387600 8.32348860 4.09958390 3.84382770 8.30937930 6.51323120 1.48266050 7.47298600 5.87963420 1.44938380 4.48923860 6.07822080 3.67417590 3.22635470 6.33212780 4.87903820 5.96542170 4.79747420 2.68878770 3.53256720 4.01339980 5.28107810 3.43037400 3.86818340 6.40912710 3.35733980 4.73345870 -------------------------------------------------------------------------------------------------------- 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 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. 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 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2294 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8033184E+03 (-0.2577297E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7095.12972434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35696671 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00596638 eigenvalues EBANDS = -441.80143557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.31839895 eV energy without entropy = 803.32436533 energy(sigma->0) = 803.32038774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.6957176E+03 (-0.6788998E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7095.12972434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35696671 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00552723 eigenvalues EBANDS = -1137.53057666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.60075146 eV energy without entropy = 107.59522423 energy(sigma->0) = 107.59890905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 822 total energy-change (2. order) :-0.1674735E+03 (-0.1669958E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7095.12972434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35696671 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01035762 eigenvalues EBANDS = -1305.00886982 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.87271130 eV energy without entropy = -59.88306892 energy(sigma->0) = -59.87616384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5076033E+01 (-0.5056294E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7095.12972434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35696671 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02888953 eigenvalues EBANDS = -1310.10343470 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.94874428 eV energy without entropy = -64.97763381 energy(sigma->0) = -64.95837412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5988379E-01 (-0.5969275E-01) number of electron 75.9999976 magnetization augmentation part 11.8918396 magnetization Broyden mixing: rms(total) = 0.20545E+01 rms(broyden)= 0.20452E+01 rms(prec ) = 0.23381E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7095.12972434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.35696671 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02886707 eigenvalues EBANDS = -1310.16329603 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.00862806 eV energy without entropy = -65.03749514 energy(sigma->0) = -65.01825042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5073284E+01 (-0.1757973E+01) number of electron 75.9999976 magnetization augmentation part 11.1969746 magnetization Broyden mixing: rms(total) = 0.10941E+01 rms(broyden)= 0.10933E+01 rms(prec ) = 0.11563E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3541 1.3541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7182.93672388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28548199 PAW double counting = 6514.99720476 -6529.14219182 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1220.96790489 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.93534386 eV energy without entropy = -59.94694018 energy(sigma->0) = -59.93920930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 939 total energy-change (2. order) : 0.2890298E+00 (-0.1093035E+00) number of electron 75.9999976 magnetization augmentation part 11.1501724 magnetization Broyden mixing: rms(total) = 0.41790E+00 rms(broyden)= 0.41783E+00 rms(prec ) = 0.45171E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 1.0746 1.7536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7196.91947480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.31228759 PAW double counting = 8017.30509845 -8030.38888225 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1208.78413303 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64631404 eV energy without entropy = -59.65791039 energy(sigma->0) = -59.65017949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1123351E-01 (-0.1607308E-01) number of electron 75.9999976 magnetization augmentation part 11.1539780 magnetization Broyden mixing: rms(total) = 0.13071E+00 rms(broyden)= 0.13069E+00 rms(prec ) = 0.14706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 2.3319 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7203.40965742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.76611217 PAW double counting = 8826.07452883 -8838.50631522 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1203.38853890 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.63508053 eV energy without entropy = -59.64667688 energy(sigma->0) = -59.63894598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7448720E-02 (-0.2417694E-02) number of electron 75.9999976 magnetization augmentation part 11.1530820 magnetization Broyden mixing: rms(total) = 0.36124E-01 rms(broyden)= 0.36052E-01 rms(prec ) = 0.43041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 2.4001 1.4484 1.0173 0.8497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7207.82037255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04436999 PAW double counting = 9110.33391256 -9122.51556118 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1199.51366809 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64252925 eV energy without entropy = -59.65412561 energy(sigma->0) = -59.64639470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1532463E-02 (-0.5080364E-03) number of electron 75.9999976 magnetization augmentation part 11.1512281 magnetization Broyden mixing: rms(total) = 0.20042E-01 rms(broyden)= 0.20039E-01 rms(prec ) = 0.25068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4396 2.4156 1.7713 1.0071 1.0071 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7208.83419608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.08730801 PAW double counting = 9097.68860694 -9109.85164653 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1198.56292407 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64406171 eV energy without entropy = -59.65565807 energy(sigma->0) = -59.64792717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1596000E-02 (-0.1747942E-03) number of electron 75.9999976 magnetization augmentation part 11.1515875 magnetization Broyden mixing: rms(total) = 0.74691E-02 rms(broyden)= 0.74564E-02 rms(prec ) = 0.12085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 2.3229 2.3229 1.1800 1.0233 1.0034 1.0034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7209.45707657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10102879 PAW double counting = 9070.53151581 -9082.68543618 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.96447957 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64565771 eV energy without entropy = -59.65725407 energy(sigma->0) = -59.64952317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1386482E-02 (-0.3403875E-04) number of electron 75.9999976 magnetization augmentation part 11.1513452 magnetization Broyden mixing: rms(total) = 0.27932E-02 rms(broyden)= 0.27884E-02 rms(prec ) = 0.67266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 2.7931 2.4468 1.4651 1.1327 0.9981 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7209.99604705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.11413851 PAW double counting = 9056.35243482 -9068.50595087 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.44040962 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64704419 eV energy without entropy = -59.65864055 energy(sigma->0) = -59.65090965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1201897E-02 (-0.1378643E-04) number of electron 75.9999976 magnetization augmentation part 11.1511409 magnetization Broyden mixing: rms(total) = 0.22119E-02 rms(broyden)= 0.22111E-02 rms(prec ) = 0.44575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5121 2.7623 2.3234 1.8905 1.1503 1.0184 1.0184 0.9669 0.9669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7210.42608551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12199047 PAW double counting = 9050.76766750 -9062.92013114 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.02047742 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64824609 eV energy without entropy = -59.65984245 energy(sigma->0) = -59.65211154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.7848292E-03 (-0.6716884E-05) number of electron 75.9999976 magnetization augmentation part 11.1510285 magnetization Broyden mixing: rms(total) = 0.10009E-02 rms(broyden)= 0.99978E-03 rms(prec ) = 0.27370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5542 3.0390 2.3515 2.3008 1.3096 0.9626 0.9626 1.0749 1.0749 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7210.66446701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12448535 PAW double counting = 9055.24778227 -9067.39929070 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.78633085 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64903092 eV energy without entropy = -59.66062728 energy(sigma->0) = -59.65289637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.5631465E-03 (-0.6120829E-05) number of electron 75.9999976 magnetization augmentation part 11.1511167 magnetization Broyden mixing: rms(total) = 0.73593E-03 rms(broyden)= 0.73476E-03 rms(prec ) = 0.15035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 4.0412 2.6119 2.2411 1.7354 0.9550 0.9550 1.0992 1.0992 1.0079 0.8263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7210.89998343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12535074 PAW double counting = 9055.83172211 -9067.98244169 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.55303181 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64959407 eV energy without entropy = -59.66119043 energy(sigma->0) = -59.65345952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1642026E-03 (-0.1474014E-05) number of electron 75.9999976 magnetization augmentation part 11.1511201 magnetization Broyden mixing: rms(total) = 0.40540E-03 rms(broyden)= 0.40479E-03 rms(prec ) = 0.89067E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7524 5.0186 2.9132 2.4357 1.8245 0.9570 0.9570 1.1658 1.1658 1.1178 0.9744 0.7461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7210.99417134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12547214 PAW double counting = 9055.85129255 -9068.00223360 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.45890804 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64975827 eV energy without entropy = -59.66135463 energy(sigma->0) = -59.65362372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1314587E-03 (-0.9727055E-06) number of electron 75.9999976 magnetization augmentation part 11.1510707 magnetization Broyden mixing: rms(total) = 0.37561E-03 rms(broyden)= 0.37546E-03 rms(prec ) = 0.57929E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7936 5.7560 2.7560 2.4150 2.0851 1.4748 1.2949 0.9538 0.9538 1.0334 1.0334 0.9677 0.7989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7211.03604492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12565511 PAW double counting = 9056.84110537 -9068.99238594 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1196.41700937 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64988973 eV energy without entropy = -59.66148609 energy(sigma->0) = -59.65375518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.7254977E-04 (-0.4117606E-06) number of electron 75.9999976 magnetization augmentation part 11.1510691 magnetization Broyden mixing: rms(total) = 0.12397E-03 rms(broyden)= 0.12384E-03 rms(prec ) = 0.28023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9666 7.0548 3.5009 2.6731 2.4450 1.7308 0.9538 0.9538 1.1925 1.1925 1.0878 0.9975 0.9975 0.7855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7211.04763667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12563536 PAW double counting = 9055.86448917 -9068.01592851 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.40531166 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.64996228 eV energy without entropy = -59.66155864 energy(sigma->0) = -59.65382773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 550 total energy-change (2. order) :-0.4551215E-04 (-0.3224090E-06) number of electron 75.9999976 magnetization augmentation part 11.1510826 magnetization Broyden mixing: rms(total) = 0.11019E-03 rms(broyden)= 0.11013E-03 rms(prec ) = 0.15292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9127 7.1101 3.5222 2.6022 2.3697 1.8826 1.2547 1.2547 0.9554 0.9554 1.0927 1.0927 0.9907 0.8911 0.8029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7211.05024044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12536334 PAW double counting = 9055.69307717 -9067.84442944 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.40256843 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65000779 eV energy without entropy = -59.66160416 energy(sigma->0) = -59.65387325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.9243968E-05 (-0.6815489E-07) number of electron 75.9999976 magnetization augmentation part 11.1510826 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1592.08468987 -Hartree energ DENC = -7211.05140613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.12540432 PAW double counting = 9055.89601417 -9068.04731922 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1196.40150019 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.65001703 eV energy without entropy = -59.66161340 energy(sigma->0) = -59.65388249 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -95.6979 2 -95.8116 3 -75.3090 4 -85.6481 5 -85.6486 6 -85.7767 7 -85.7833 8 -85.6620 9 -86.2753 10 -85.6909 11 -87.3606 12 -87.2421 E-fermi : -6.6119 XC(G=0): -2.2104 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1038 2.00000 2 -30.6355 2.00000 3 -30.3610 2.00000 4 -30.3292 2.00000 5 -29.7310 2.00000 6 -29.6970 2.00000 7 -29.5929 2.00000 8 -29.5900 2.00000 9 -26.9682 2.00000 10 -20.8198 2.00000 11 -14.7958 2.00000 12 -14.6133 2.00000 13 -13.9423 2.00000 14 -13.0116 2.00000 15 -12.6345 2.00000 16 -12.1524 2.00000 17 -12.1004 2.00000 18 -12.0047 2.00000 19 -11.9409 2.00000 20 -11.9255 2.00000 21 -11.8421 2.00000 22 -10.9618 2.00000 23 -10.7638 2.00000 24 -10.6323 2.00000 25 -10.6257 2.00000 26 -10.5783 2.00000 27 -10.5676 2.00000 28 -10.5165 2.00000 29 -10.1348 2.00000 30 -9.9313 2.00000 31 -9.8652 2.00000 32 -9.8251 2.00000 33 -9.5415 2.00000 34 -9.5070 2.00000 35 -8.9020 2.00000 36 -8.6371 2.00000 37 -8.6017 2.00000 38 -6.7794 1.99808 39 -5.2813 -0.00000 40 -2.6332 -0.00000 41 -0.7049 0.00000 42 0.8838 0.00000 43 0.9034 0.00000 44 1.3213 0.00000 45 1.4612 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.1051 2.00000 2 -30.6368 2.00000 3 -30.3622 2.00000 4 -30.3307 2.00000 5 -29.7323 2.00000 6 -29.6984 2.00000 7 -29.5942 2.00000 8 -29.5912 2.00000 9 -26.9699 2.00000 10 -20.8201 2.00000 11 -14.7963 2.00000 12 -14.6144 2.00000 13 -13.9432 2.00000 14 -13.0127 2.00000 15 -12.6353 2.00000 16 -12.1535 2.00000 17 -12.1013 2.00000 18 -12.0058 2.00000 19 -11.9417 2.00000 20 -11.9269 2.00000 21 -11.8435 2.00000 22 -10.9632 2.00000 23 -10.7654 2.00000 24 -10.6337 2.00000 25 -10.6271 2.00000 26 -10.5796 2.00000 27 -10.5687 2.00000 28 -10.5175 2.00000 29 -10.1365 2.00000 30 -9.9323 2.00000 31 -9.8669 2.00000 32 -9.8267 2.00000 33 -9.5434 2.00000 34 -9.5085 2.00000 35 -8.9038 2.00000 36 -8.6396 2.00000 37 -8.6039 2.00000 38 -6.7808 2.00101 39 -5.2850 -0.00000 40 -2.6396 -0.00000 41 -0.6484 0.00000 42 0.6870 0.00000 43 0.9666 0.00000 44 1.2703 0.00000 45 1.4686 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.1053 2.00000 2 -30.6366 2.00000 3 -30.3622 2.00000 4 -30.3304 2.00000 5 -29.7321 2.00000 6 -29.6986 2.00000 7 -29.5945 2.00000 8 -29.5913 2.00000 9 -26.9695 2.00000 10 -20.8201 2.00000 11 -14.7967 2.00000 12 -14.6140 2.00000 13 -13.9427 2.00000 14 -13.0121 2.00000 15 -12.6355 2.00000 16 -12.1537 2.00000 17 -12.0992 2.00000 18 -12.0060 2.00000 19 -11.9440 2.00000 20 -11.9271 2.00000 21 -11.8433 2.00000 22 -10.9630 2.00000 23 -10.7610 2.00000 24 -10.6308 2.00000 25 -10.6251 2.00000 26 -10.5814 2.00000 27 -10.5731 2.00000 28 -10.5201 2.00000 29 -10.1366 2.00000 30 -9.9334 2.00000 31 -9.8679 2.00000 32 -9.8258 2.00000 33 -9.5427 2.00000 34 -9.5092 2.00000 35 -8.9049 2.00000 36 -8.6392 2.00000 37 -8.6038 2.00000 38 -6.7805 2.00054 39 -5.2862 -0.00000 40 -2.6342 -0.00000 41 -0.5116 0.00000 42 0.1767 0.00000 43 1.0628 0.00000 44 1.4884 0.00000 45 1.5666 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -33.1055 2.00000 2 -30.6367 2.00000 3 -30.3621 2.00000 4 -30.3305 2.00000 5 -29.7322 2.00000 6 -29.6984 2.00000 7 -29.5945 2.00000 8 -29.5914 2.00000 9 -26.9693 2.00000 10 -20.8201 2.00000 11 -14.7962 2.00000 12 -14.6142 2.00000 13 -13.9430 2.00000 14 -13.0126 2.00000 15 -12.6353 2.00000 16 -12.1538 2.00000 17 -12.1014 2.00000 18 -12.0058 2.00000 19 -11.9418 2.00000 20 -11.9273 2.00000 21 -11.8437 2.00000 22 -10.9633 2.00000 23 -10.7653 2.00000 24 -10.6334 2.00000 25 -10.6271 2.00000 26 -10.5799 2.00000 27 -10.5685 2.00000 28 -10.5176 2.00000 29 -10.1363 2.00000 30 -9.9326 2.00000 31 -9.8666 2.00000 32 -9.8264 2.00000 33 -9.5433 2.00000 34 -9.5089 2.00000 35 -8.9037 2.00000 36 -8.6389 2.00000 37 -8.6034 2.00000 38 -6.7811 2.00176 39 -5.2860 -0.00000 40 -2.6358 -0.00000 41 -0.6469 0.00000 42 0.6795 0.00000 43 0.9622 0.00000 44 1.1186 0.00000 45 1.5932 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -33.1050 2.00000 2 -30.6367 2.00000 3 -30.3620 2.00000 4 -30.3304 2.00000 5 -29.7322 2.00000 6 -29.6985 2.00000 7 -29.5943 2.00000 8 -29.5913 2.00000 9 -26.9697 2.00000 10 -20.8201 2.00000 11 -14.7967 2.00000 12 -14.6141 2.00000 13 -13.9426 2.00000 14 -13.0120 2.00000 15 -12.6353 2.00000 16 -12.1536 2.00000 17 -12.0992 2.00000 18 -12.0059 2.00000 19 -11.9441 2.00000 20 -11.9267 2.00000 21 -11.8433 2.00000 22 -10.9630 2.00000 23 -10.7610 2.00000 24 -10.6305 2.00000 25 -10.6249 2.00000 26 -10.5811 2.00000 27 -10.5730 2.00000 28 -10.5203 2.00000 29 -10.1364 2.00000 30 -9.9332 2.00000 31 -9.8675 2.00000 32 -9.8254 2.00000 33 -9.5427 2.00000 34 -9.5093 2.00000 35 -8.9050 2.00000 36 -8.6392 2.00000 37 -8.6039 2.00000 38 -6.7802 1.99971 39 -5.2854 -0.00000 40 -2.6387 -0.00000 41 -0.4659 0.00000 42 0.2973 0.00000 43 0.9480 0.00000 44 1.1292 0.00000 45 1.4108 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -33.1052 2.00000 2 -30.6366 2.00000 3 -30.3623 2.00000 4 -30.3303 2.00000 5 -29.7321 2.00000 6 -29.6985 2.00000 7 -29.5943 2.00000 8 -29.5914 2.00000 9 -26.9695 2.00000 10 -20.8201 2.00000 11 -14.7968 2.00000 12 -14.6143 2.00000 13 -13.9425 2.00000 14 -13.0124 2.00000 15 -12.6354 2.00000 16 -12.1534 2.00000 17 -12.0991 2.00000 18 -12.0058 2.00000 19 -11.9441 2.00000 20 -11.9269 2.00000 21 -11.8435 2.00000 22 -10.9632 2.00000 23 -10.7610 2.00000 24 -10.6305 2.00000 25 -10.6248 2.00000 26 -10.5813 2.00000 27 -10.5728 2.00000 28 -10.5203 2.00000 29 -10.1365 2.00000 30 -9.9334 2.00000 31 -9.8677 2.00000 32 -9.8252 2.00000 33 -9.5428 2.00000 34 -9.5090 2.00000 35 -8.9049 2.00000 36 -8.6391 2.00000 37 -8.6037 2.00000 38 -6.7802 1.99985 39 -5.2856 -0.00000 40 -2.6349 -0.00000 41 -0.4622 0.00000 42 0.2824 0.00000 43 0.9219 0.00000 44 1.1044 0.00000 45 1.2948 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -33.1053 2.00000 2 -30.6366 2.00000 3 -30.3620 2.00000 4 -30.3307 2.00000 5 -29.7322 2.00000 6 -29.6980 2.00000 7 -29.5946 2.00000 8 -29.5913 2.00000 9 -26.9694 2.00000 10 -20.8201 2.00000 11 -14.7962 2.00000 12 -14.6141 2.00000 13 -13.9429 2.00000 14 -13.0126 2.00000 15 -12.6353 2.00000 16 -12.1537 2.00000 17 -12.1013 2.00000 18 -12.0058 2.00000 19 -11.9416 2.00000 20 -11.9270 2.00000 21 -11.8435 2.00000 22 -10.9632 2.00000 23 -10.7651 2.00000 24 -10.6333 2.00000 25 -10.6269 2.00000 26 -10.5799 2.00000 27 -10.5690 2.00000 28 -10.5172 2.00000 29 -10.1361 2.00000 30 -9.9327 2.00000 31 -9.8669 2.00000 32 -9.8268 2.00000 33 -9.5429 2.00000 34 -9.5084 2.00000 35 -8.9041 2.00000 36 -8.6387 2.00000 37 -8.6037 2.00000 38 -6.7811 2.00186 39 -5.2859 -0.00000 40 -2.6397 -0.00000 41 -0.5984 0.00000 42 0.8315 0.00000 43 0.9223 0.00000 44 1.0351 0.00000 45 1.2877 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -33.1040 2.00000 2 -30.6357 2.00000 3 -30.3611 2.00000 4 -30.3294 2.00000 5 -29.7309 2.00000 6 -29.6976 2.00000 7 -29.5932 2.00000 8 -29.5903 2.00000 9 -26.9684 2.00000 10 -20.8199 2.00000 11 -14.7963 2.00000 12 -14.6135 2.00000 13 -13.9421 2.00000 14 -13.0116 2.00000 15 -12.6347 2.00000 16 -12.1528 2.00000 17 -12.0985 2.00000 18 -12.0049 2.00000 19 -11.9433 2.00000 20 -11.9255 2.00000 21 -11.8423 2.00000 22 -10.9622 2.00000 23 -10.7600 2.00000 24 -10.6296 2.00000 25 -10.6239 2.00000 26 -10.5804 2.00000 27 -10.5719 2.00000 28 -10.5193 2.00000 29 -10.1354 2.00000 30 -9.9322 2.00000 31 -9.8664 2.00000 32 -9.8239 2.00000 33 -9.5415 2.00000 34 -9.5078 2.00000 35 -8.9036 2.00000 36 -8.6374 2.00000 37 -8.6023 2.00000 38 -6.7790 1.99719 39 -5.2832 -0.00000 40 -2.6368 -0.00000 41 -0.4233 0.00000 42 0.3877 0.00000 43 1.0460 0.00000 44 1.1854 0.00000 45 1.2663 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.847 27.699 0.002 -0.000 0.002 0.004 -0.001 0.003 27.699 38.662 0.003 -0.001 0.002 0.006 -0.001 0.004 0.002 0.003 4.377 -0.000 0.001 8.168 -0.000 0.001 -0.000 -0.001 -0.000 4.379 -0.001 -0.000 8.172 -0.001 0.002 0.002 0.001 -0.001 4.381 0.001 -0.001 8.175 0.004 0.006 8.168 -0.000 0.001 15.251 -0.001 0.003 -0.001 -0.001 -0.000 8.172 -0.001 -0.001 15.258 -0.002 0.003 0.004 0.001 -0.001 8.175 0.003 -0.002 15.264 total augmentation occupancy for first ion, spin component: 1 13.184 -7.113 1.170 0.168 -0.484 -0.539 -0.075 0.219 -7.113 4.038 -0.833 -0.112 0.328 0.369 0.048 -0.143 1.170 -0.833 5.841 -0.127 0.463 -1.887 0.059 -0.211 0.168 -0.112 -0.127 6.172 0.028 0.059 -2.106 -0.008 -0.484 0.328 0.463 0.028 6.206 -0.211 -0.008 -2.127 -0.539 0.369 -1.887 0.059 -0.211 0.634 -0.026 0.094 -0.075 0.048 0.059 -2.106 -0.008 -0.026 0.753 0.003 0.219 -0.143 -0.211 -0.008 -2.127 0.094 0.003 0.762 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 981.97153 1918.03465 -1307.92637 -295.65551 164.05258 -352.76742 Hartree 2675.57698 3795.77775 739.69851 -249.62368 147.16654 -327.51151 E(xc) -407.46069 -408.33516 -408.20603 -0.03064 -0.00070 -0.06830 Local -4700.29194 -6843.39295 -531.48127 543.88488 -313.71638 695.26289 n-local -300.57182 -308.09944 -309.89678 0.31812 -0.50201 2.56368 augment 143.55829 157.52739 151.03236 0.23064 0.54964 -4.24126 Kinetic 1577.48493 1655.36307 1635.78121 0.52264 2.97296 -12.92386 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.6540718 -13.0460472 -10.9197362 -0.3535425 0.5226293 0.3142109 in kB -15.4675350 -20.9020811 -17.4953538 -0.5664377 0.8373448 0.5034216 external PRESSURE = -17.9549900 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.172E+02 -.388E+02 -.112E+02 -.180E+02 0.387E+02 0.115E+02 0.642E+00 0.238E+00 -.192E+00 0.851E-04 -.839E-04 -.229E-04 0.380E+02 0.150E+02 -.248E+02 -.394E+02 -.144E+02 0.251E+02 0.129E+01 -.113E+01 -.261E+00 -.176E-04 0.163E-03 -.111E-03 0.651E+02 -.190E+02 -.505E+02 -.772E+02 0.185E+02 0.569E+02 0.123E+02 0.778E+00 -.641E+01 -.244E-03 0.541E-04 0.287E-04 0.123E+02 -.228E+03 0.332E+03 -.781E+01 0.254E+03 -.375E+03 -.445E+01 -.265E+02 0.422E+02 0.336E-04 -.335E-04 0.261E-03 -.172E+03 -.219E+03 -.298E+03 0.199E+03 0.245E+03 0.331E+03 -.265E+02 -.261E+02 -.336E+02 -.500E-04 -.127E-03 -.483E-03 0.374E+03 -.116E+03 -.118E+03 -.423E+03 0.116E+03 0.132E+03 0.483E+02 0.391E+00 -.138E+02 0.282E-03 -.527E-03 -.188E-03 0.368E+03 0.576E+02 -.188E+03 -.412E+03 -.512E+02 0.208E+03 0.447E+02 -.639E+01 -.209E+02 0.110E-03 0.521E-03 -.867E-04 -.879E+02 0.250E+03 -.319E+03 0.112E+03 -.282E+03 0.347E+03 -.241E+02 0.327E+02 -.282E+02 -.151E-03 0.298E-03 -.285E-03 -.388E+03 -.124E+03 0.119E+03 0.429E+03 0.126E+03 -.134E+03 -.411E+02 -.228E+01 0.148E+02 0.101E-02 0.193E-03 -.276E-03 0.188E+03 0.190E+03 0.339E+03 -.194E+03 -.213E+03 -.382E+03 0.603E+01 0.229E+02 0.430E+02 -.764E-04 0.182E-03 -.402E-04 -.310E+01 0.123E+03 0.356E+03 -.247E+02 -.122E+03 -.379E+03 0.279E+02 -.970E+00 0.234E+02 -.384E-03 0.284E-03 -.387E-03 -.427E+03 0.114E+03 -.135E+03 0.456E+03 -.116E+03 0.157E+03 -.294E+02 0.209E+01 -.225E+02 0.662E-03 0.552E-03 0.439E-03 ----------------------------------------------------------------------------------------------- -.156E+02 0.427E+01 0.245E+01 0.227E-12 -.185E-12 -.568E-13 0.156E+02 -.425E+01 -.244E+01 0.126E-02 0.148E-02 -.115E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.00234 7.50382 5.44547 -0.169373 0.087131 0.034324 2.87389 4.25918 5.41773 -0.131940 -0.534582 0.094403 3.51585 5.85737 5.29419 0.251479 0.298738 -0.028546 3.14388 8.32349 4.09958 0.041645 -0.161544 -0.209325 3.84383 8.30938 6.51323 0.151613 -0.094811 0.198031 1.48266 7.47299 5.87963 -0.142750 -0.074486 0.061726 1.44938 4.48924 6.07822 -0.017061 0.101012 -0.053137 3.67418 3.22635 6.33213 0.043769 0.492618 -0.167836 4.87904 5.96542 4.79747 -0.186415 -0.186210 0.094952 2.68879 3.53257 4.01340 -0.050506 0.202994 0.036582 5.28108 3.43037 3.86818 0.107427 -0.131094 -0.058543 6.40913 3.35734 4.73346 0.102112 0.000233 -0.002631 ----------------------------------------------------------------------------------- total drift: 0.034940 0.020406 -0.000540 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.6500170340 eV energy without entropy= -59.6616133990 energy(sigma->0) = -59.65388249 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.626 0.960 0.515 2.100 2 0.622 0.946 0.498 2.066 3 0.978 2.090 0.019 3.087 4 1.475 3.751 0.006 5.231 5 1.475 3.751 0.006 5.232 6 1.475 3.751 0.006 5.232 7 1.475 3.748 0.006 5.229 8 1.475 3.744 0.006 5.225 9 1.493 3.635 0.010 5.137 10 1.475 3.747 0.006 5.228 11 1.510 3.541 0.011 5.061 12 1.510 3.537 0.010 5.057 -------------------------------------------------- tot 15.59 37.20 1.10 53.89 total amount of memory used by VASP MPI-rank0 241674. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1626. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 172.098 User time (sec): 170.695 System time (sec): 1.404 Elapsed time (sec): 172.317 Maximum memory used (kb): 914112. Average memory used (kb): N/A Minor page faults: 155523 Major page faults: 0 Voluntary context switches: 3344