vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:17:36 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 0.216 0.494- 6 1.64 5 1.64 2 0.570 0.452 0.402- 8 1.64 6 1.65 3 0.323 0.349 0.677- 7 1.65 5 1.65 4 0.375 0.579 0.543- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.335 0.097 0.671- 5 1.48 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.300 0.556- 6 1.49 13 0.155 0.542 0.659- 7 1.49 14 0.357 0.568 0.799- 7 1.49 15 0.317 0.911 0.429- 18 0.75 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.283 0.857 0.471- 15 0.75 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) 0.472145320 0.215561540 0.493836650 0.569812400 0.451875140 0.402451650 0.322775940 0.349054490 0.676806240 0.375392340 0.578542150 0.543448020 0.333202520 0.214947670 0.581705510 0.606005960 0.297076210 0.444858150 0.299860640 0.512134480 0.673197570 0.511283330 0.597109640 0.452690970 0.334720490 0.096548360 0.671173920 0.218493180 0.212095930 0.486636710 0.659332950 0.228900540 0.324248340 0.705282620 0.299858620 0.556214520 0.154719310 0.542293700 0.659260780 0.357312930 0.568048020 0.798671780 0.317317440 0.910611600 0.429442260 0.473976180 0.674285600 0.331445380 0.615050400 0.666387520 0.534458270 0.283402160 0.857186740 0.470510910 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) 0.47214532 0.21556154 0.49383665 0.56981240 0.45187514 0.40245165 0.32277594 0.34905449 0.67680624 0.37539234 0.57854215 0.54344802 0.33320252 0.21494767 0.58170551 0.60600596 0.29707621 0.44485815 0.29986064 0.51213448 0.67319757 0.51128333 0.59710964 0.45269097 0.33472049 0.09654836 0.67117392 0.21849318 0.21209593 0.48663671 0.65933295 0.22890054 0.32424834 0.70528262 0.29985862 0.55621452 0.15471931 0.54229370 0.65926078 0.35731293 0.56804802 0.79867178 0.31731744 0.91061160 0.42944226 0.47397618 0.67428560 0.33144538 0.61505040 0.66638752 0.53445827 0.28340216 0.85718674 0.47051091 position of ions in cartesian coordinates (Angst): 4.72145320 2.15561540 4.93836650 5.69812400 4.51875140 4.02451650 3.22775940 3.49054490 6.76806240 3.75392340 5.78542150 5.43448020 3.33202520 2.14947670 5.81705510 6.06005960 2.97076210 4.44858150 2.99860640 5.12134480 6.73197570 5.11283330 5.97109640 4.52690970 3.34720490 0.96548360 6.71173920 2.18493180 2.12095930 4.86636710 6.59332950 2.28900540 3.24248340 7.05282620 2.99858620 5.56214520 1.54719310 5.42293700 6.59260780 3.57312930 5.68048020 7.98671780 3.17317440 9.10611600 4.29442260 4.73976180 6.74285600 3.31445380 6.15050400 6.66387520 5.34458270 2.83402160 8.57186740 4.70510910 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1339 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 : 624 total energy-change (2. order) : 0.3738455E+03 (-0.1427923E+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 = 1065.00251472 -Hartree energ DENC = -2856.86711109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03124991 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01997707 eigenvalues EBANDS = -267.06590538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.84554323 eV energy without entropy = 373.82556615 energy(sigma->0) = 373.83888420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3705933E+03 (-0.3579764E+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 = 1065.00251472 -Hartree energ DENC = -2856.86711109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03124991 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148334 eigenvalues EBANDS = -637.64074607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25220880 eV energy without entropy = 3.25072546 energy(sigma->0) = 3.25171435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9996231E+02 (-0.9963241E+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 = 1065.00251472 -Hartree energ DENC = -2856.86711109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03124991 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01441143 eigenvalues EBANDS = -737.61598040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.71009745 eV energy without entropy = -96.72450887 energy(sigma->0) = -96.71490125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4534662E+01 (-0.4524038E+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 = 1065.00251472 -Hartree energ DENC = -2856.86711109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03124991 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01789625 eigenvalues EBANDS = -742.15412686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24475909 eV energy without entropy = -101.26265533 energy(sigma->0) = -101.25072450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8908922E-01 (-0.8904763E-01) number of electron 49.9999960 magnetization augmentation part 2.7005719 magnetization Broyden mixing: rms(total) = 0.22667E+01 rms(broyden)= 0.22658E+01 rms(prec ) = 0.27703E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -2856.86711109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03124991 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01754562 eigenvalues EBANDS = -742.24286545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33384830 eV energy without entropy = -101.35139392 energy(sigma->0) = -101.33969684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8661238E+01 (-0.3099905E+01) number of electron 49.9999965 magnetization augmentation part 2.1308983 magnetization Broyden mixing: rms(total) = 0.11884E+01 rms(broyden)= 0.11880E+01 rms(prec ) = 0.13206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -2958.81519250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86944395 PAW double counting = 3152.28061240 -3090.67095135 entropy T*S EENTRO = 0.01757280 eigenvalues EBANDS = -636.99176147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67261025 eV energy without entropy = -92.69018305 energy(sigma->0) = -92.67846785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8631965E+00 (-0.1717491E+00) number of electron 49.9999965 magnetization augmentation part 2.0455585 magnetization Broyden mixing: rms(total) = 0.47921E+00 rms(broyden)= 0.47915E+00 rms(prec ) = 0.58284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1136 1.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -2985.01805737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04096262 PAW double counting = 4859.10746756 -4797.61960002 entropy T*S EENTRO = 0.01540516 eigenvalues EBANDS = -611.97325759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80941372 eV energy without entropy = -91.82481888 energy(sigma->0) = -91.81454877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3749300E+00 (-0.5434981E-01) number of electron 49.9999966 magnetization augmentation part 2.0643492 magnetization Broyden mixing: rms(total) = 0.16250E+00 rms(broyden)= 0.16249E+00 rms(prec ) = 0.22129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1946 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3000.59754495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34504433 PAW double counting = 5626.57753786 -5565.10141628 entropy T*S EENTRO = 0.01407595 eigenvalues EBANDS = -597.30984658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43448376 eV energy without entropy = -91.44855971 energy(sigma->0) = -91.43917574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8098712E-01 (-0.1313233E-01) number of electron 49.9999966 magnetization augmentation part 2.0665161 magnetization Broyden mixing: rms(total) = 0.42212E-01 rms(broyden)= 0.42192E-01 rms(prec ) = 0.84868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5745 2.4315 1.0962 1.0962 1.6742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3016.30101721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34880258 PAW double counting = 5926.66166997 -5865.23846431 entropy T*S EENTRO = 0.01403261 eigenvalues EBANDS = -582.47618619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35349664 eV energy without entropy = -91.36752925 energy(sigma->0) = -91.35817418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8169747E-02 (-0.4389616E-02) number of electron 49.9999966 magnetization augmentation part 2.0559555 magnetization Broyden mixing: rms(total) = 0.29899E-01 rms(broyden)= 0.29887E-01 rms(prec ) = 0.52777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 2.4723 2.4723 0.9454 1.1556 1.1556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3026.04508988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73240133 PAW double counting = 5939.09585494 -5877.68780653 entropy T*S EENTRO = 0.01437041 eigenvalues EBANDS = -573.09272308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34532689 eV energy without entropy = -91.35969730 energy(sigma->0) = -91.35011703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4338171E-02 (-0.1166160E-02) number of electron 49.9999966 magnetization augmentation part 2.0627141 magnetization Broyden mixing: rms(total) = 0.13141E-01 rms(broyden)= 0.13134E-01 rms(prec ) = 0.29109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 2.7945 1.9348 1.9348 0.9502 1.1607 1.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3027.32172048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64744399 PAW double counting = 5862.26737970 -5800.81430843 entropy T*S EENTRO = 0.01432175 eigenvalues EBANDS = -571.78044752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34966506 eV energy without entropy = -91.36398682 energy(sigma->0) = -91.35443898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3257681E-02 (-0.2855430E-03) number of electron 49.9999966 magnetization augmentation part 2.0633703 magnetization Broyden mixing: rms(total) = 0.10836E-01 rms(broyden)= 0.10835E-01 rms(prec ) = 0.19020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7560 3.4959 2.5309 2.0062 1.1443 1.1443 0.9853 0.9853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3030.30086530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74358410 PAW double counting = 5877.12633526 -5815.66915122 entropy T*S EENTRO = 0.01427627 eigenvalues EBANDS = -568.90476777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35292275 eV energy without entropy = -91.36719901 energy(sigma->0) = -91.35768150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.3438255E-02 (-0.1193381E-03) number of electron 49.9999966 magnetization augmentation part 2.0614305 magnetization Broyden mixing: rms(total) = 0.43282E-02 rms(broyden)= 0.43261E-02 rms(prec ) = 0.89472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8325 4.2656 2.5359 2.1567 1.3347 0.9435 1.0835 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3031.81361474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75523645 PAW double counting = 5876.21313554 -5814.75612482 entropy T*S EENTRO = 0.01431898 eigenvalues EBANDS = -567.40697832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35636100 eV energy without entropy = -91.37067998 energy(sigma->0) = -91.36113400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3220668E-02 (-0.7038946E-04) number of electron 49.9999966 magnetization augmentation part 2.0605134 magnetization Broyden mixing: rms(total) = 0.37664E-02 rms(broyden)= 0.37636E-02 rms(prec ) = 0.60028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8813 5.3230 2.6556 2.2619 1.4175 0.9249 1.1120 1.1120 1.0622 1.0622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.50222517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76459376 PAW double counting = 5882.96978750 -5821.51471545 entropy T*S EENTRO = 0.01436285 eigenvalues EBANDS = -566.72905109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35958167 eV energy without entropy = -91.37394452 energy(sigma->0) = -91.36436929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1344965E-02 (-0.1422826E-04) number of electron 49.9999966 magnetization augmentation part 2.0602330 magnetization Broyden mixing: rms(total) = 0.33061E-02 rms(broyden)= 0.33057E-02 rms(prec ) = 0.47752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9876 6.2740 2.8606 2.3644 1.9448 1.1704 1.1704 0.9473 0.9473 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.66168697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76726878 PAW double counting = 5883.95077254 -5822.49657275 entropy T*S EENTRO = 0.01433983 eigenvalues EBANDS = -566.57271398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36092663 eV energy without entropy = -91.37526646 energy(sigma->0) = -91.36570658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1475655E-02 (-0.3260348E-04) number of electron 49.9999966 magnetization augmentation part 2.0613857 magnetization Broyden mixing: rms(total) = 0.16974E-02 rms(broyden)= 0.16950E-02 rms(prec ) = 0.24690E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0326 6.9082 3.2546 2.5637 2.0051 1.3046 1.1548 1.1548 0.9467 0.9467 1.0600 1.0600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.54715661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75424798 PAW double counting = 5878.24986766 -5816.79316759 entropy T*S EENTRO = 0.01431805 eigenvalues EBANDS = -566.67817769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36240229 eV energy without entropy = -91.37672034 energy(sigma->0) = -91.36717497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4338476E-03 (-0.6978401E-05) number of electron 49.9999966 magnetization augmentation part 2.0614301 magnetization Broyden mixing: rms(total) = 0.12214E-02 rms(broyden)= 0.12209E-02 rms(prec ) = 0.15913E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0371 7.0283 3.5620 2.6714 2.2973 1.7187 1.0676 1.0676 1.1074 1.1074 0.9120 0.9529 0.9529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.55488404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75420495 PAW double counting = 5878.71661798 -5817.26031961 entropy T*S EENTRO = 0.01433617 eigenvalues EBANDS = -566.67045751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36283614 eV energy without entropy = -91.37717231 energy(sigma->0) = -91.36761486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 573 total energy-change (2. order) :-0.2375506E-03 (-0.3791645E-05) number of electron 49.9999966 magnetization augmentation part 2.0612758 magnetization Broyden mixing: rms(total) = 0.88638E-03 rms(broyden)= 0.88610E-03 rms(prec ) = 0.10864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0641 7.3605 4.2549 2.7074 2.4151 1.8176 1.1713 1.1713 1.0973 1.0973 0.9140 0.9140 0.9564 0.9564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.52872297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75317677 PAW double counting = 5878.45870791 -5817.00252261 entropy T*S EENTRO = 0.01433763 eigenvalues EBANDS = -566.69571633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36307369 eV energy without entropy = -91.37741132 energy(sigma->0) = -91.36785290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4917060E-04 (-0.7621874E-06) number of electron 49.9999966 magnetization augmentation part 2.0611057 magnetization Broyden mixing: rms(total) = 0.41485E-03 rms(broyden)= 0.41468E-03 rms(prec ) = 0.55224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0485 7.5840 4.3832 2.7600 2.3898 1.8833 1.0392 1.0392 1.2064 1.2064 1.1408 1.1408 0.9709 0.9709 0.9646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.53885834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75402916 PAW double counting = 5879.40414853 -5817.94831540 entropy T*S EENTRO = 0.01433576 eigenvalues EBANDS = -566.68612849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36312286 eV energy without entropy = -91.37745862 energy(sigma->0) = -91.36790144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3069020E-04 (-0.7080171E-06) number of electron 49.9999966 magnetization augmentation part 2.0611232 magnetization Broyden mixing: rms(total) = 0.17276E-03 rms(broyden)= 0.17225E-03 rms(prec ) = 0.24442E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0404 7.8195 4.6136 2.6500 2.6500 1.9116 1.6284 1.0163 1.0163 1.1533 1.1533 1.1204 1.1204 0.9221 0.9221 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.53391479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75395502 PAW double counting = 5879.39694639 -5817.94108432 entropy T*S EENTRO = 0.01433115 eigenvalues EBANDS = -566.69105291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36315355 eV energy without entropy = -91.37748470 energy(sigma->0) = -91.36793060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1319160E-04 (-0.2349951E-06) number of electron 49.9999966 magnetization augmentation part 2.0611150 magnetization Broyden mixing: rms(total) = 0.23575E-03 rms(broyden)= 0.23571E-03 rms(prec ) = 0.29868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0111 7.9051 4.6990 2.6942 2.6942 1.9253 1.9253 1.0538 1.0538 0.9300 0.9300 1.0186 1.0186 1.1104 1.1104 1.0546 1.0546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.53386050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75395634 PAW double counting = 5879.52199507 -5818.06619861 entropy T*S EENTRO = 0.01433143 eigenvalues EBANDS = -566.69105638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36316674 eV energy without entropy = -91.37749817 energy(sigma->0) = -91.36794388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4013662E-05 (-0.5299199E-07) number of electron 49.9999966 magnetization augmentation part 2.0611150 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.00251472 -Hartree energ DENC = -3032.53355526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75392321 PAW double counting = 5879.57554558 -5818.11974047 entropy T*S EENTRO = 0.01433224 eigenvalues EBANDS = -566.69134198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36317075 eV energy without entropy = -91.37750300 energy(sigma->0) = -91.36794817 -------------------------------------------------------------------------------------------------------- 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 -79.7051 2 -79.7057 3 -79.7261 4 -79.7552 5 -93.1506 6 -93.1425 7 -93.1785 8 -93.1542 9 -39.6860 10 -39.6617 11 -39.6840 12 -39.6360 13 -39.7006 14 -39.7035 15 -40.4021 16 -39.6667 17 -39.6635 18 -40.4048 E-fermi : -5.7163 XC(G=0): -2.6029 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3170 2.00000 2 -23.7998 2.00000 3 -23.7884 2.00000 4 -23.2487 2.00000 5 -14.2978 2.00000 6 -13.1114 2.00000 7 -13.0132 2.00000 8 -11.0747 2.00000 9 -10.2693 2.00000 10 -9.6496 2.00000 11 -9.3811 2.00000 12 -9.1764 2.00000 13 -9.1207 2.00000 14 -9.0494 2.00000 15 -8.8008 2.00000 16 -8.5072 2.00000 17 -8.1259 2.00000 18 -7.6777 2.00000 19 -7.6316 2.00000 20 -7.1776 2.00000 21 -6.9795 2.00000 22 -6.8644 2.00000 23 -6.2152 2.00237 24 -6.1751 2.00553 25 -5.8789 1.98661 26 0.1726 0.00000 27 0.3910 0.00000 28 0.5183 0.00000 29 0.5701 0.00000 30 0.7455 0.00000 31 1.2923 0.00000 32 1.4017 0.00000 33 1.4939 0.00000 34 1.5767 0.00000 35 1.7761 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3175 2.00000 2 -23.8003 2.00000 3 -23.7889 2.00000 4 -23.2492 2.00000 5 -14.2980 2.00000 6 -13.1118 2.00000 7 -13.0134 2.00000 8 -11.0753 2.00000 9 -10.2676 2.00000 10 -9.6518 2.00000 11 -9.3808 2.00000 12 -9.1777 2.00000 13 -9.1213 2.00000 14 -9.0498 2.00000 15 -8.8011 2.00000 16 -8.5077 2.00000 17 -8.1266 2.00000 18 -7.6782 2.00000 19 -7.6327 2.00000 20 -7.1789 2.00000 21 -6.9801 2.00000 22 -6.8654 2.00000 23 -6.2124 2.00252 24 -6.1752 2.00552 25 -5.8861 2.00315 26 0.2976 0.00000 27 0.3393 0.00000 28 0.5600 0.00000 29 0.6835 0.00000 30 0.7265 0.00000 31 0.9583 0.00000 32 1.3975 0.00000 33 1.5428 0.00000 34 1.6722 0.00000 35 1.6937 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3174 2.00000 2 -23.8004 2.00000 3 -23.7889 2.00000 4 -23.2491 2.00000 5 -14.2974 2.00000 6 -13.1131 2.00000 7 -13.0137 2.00000 8 -11.0742 2.00000 9 -10.2443 2.00000 10 -9.6271 2.00000 11 -9.4546 2.00000 12 -9.2863 2.00000 13 -9.1519 2.00000 14 -8.9135 2.00000 15 -8.7362 2.00000 16 -8.5081 2.00000 17 -8.1574 2.00000 18 -7.6772 2.00000 19 -7.6319 2.00000 20 -7.1796 2.00000 21 -6.9786 2.00000 22 -6.8765 2.00000 23 -6.2154 2.00236 24 -6.1780 2.00522 25 -5.8758 1.97877 26 0.2629 0.00000 27 0.4307 0.00000 28 0.4927 0.00000 29 0.6540 0.00000 30 0.9343 0.00000 31 1.0637 0.00000 32 1.2852 0.00000 33 1.5113 0.00000 34 1.6011 0.00000 35 1.7087 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3174 2.00000 2 -23.8003 2.00000 3 -23.7889 2.00000 4 -23.2492 2.00000 5 -14.2980 2.00000 6 -13.1117 2.00000 7 -13.0134 2.00000 8 -11.0752 2.00000 9 -10.2694 2.00000 10 -9.6500 2.00000 11 -9.3815 2.00000 12 -9.1770 2.00000 13 -9.1213 2.00000 14 -9.0503 2.00000 15 -8.8013 2.00000 16 -8.5068 2.00000 17 -8.1269 2.00000 18 -7.6783 2.00000 19 -7.6325 2.00000 20 -7.1790 2.00000 21 -6.9788 2.00000 22 -6.8652 2.00000 23 -6.2157 2.00235 24 -6.1769 2.00534 25 -5.8808 1.99125 26 0.2642 0.00000 27 0.4346 0.00000 28 0.5076 0.00000 29 0.6809 0.00000 30 0.7371 0.00000 31 0.8597 0.00000 32 1.3080 0.00000 33 1.5366 0.00000 34 1.6650 0.00000 35 1.7495 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3175 2.00000 2 -23.8003 2.00000 3 -23.7888 2.00000 4 -23.2492 2.00000 5 -14.2974 2.00000 6 -13.1133 2.00000 7 -13.0137 2.00000 8 -11.0741 2.00000 9 -10.2423 2.00000 10 -9.6289 2.00000 11 -9.4541 2.00000 12 -9.2863 2.00000 13 -9.1526 2.00000 14 -8.9135 2.00000 15 -8.7359 2.00000 16 -8.5078 2.00000 17 -8.1575 2.00000 18 -7.6771 2.00000 19 -7.6320 2.00000 20 -7.1800 2.00000 21 -6.9787 2.00000 22 -6.8763 2.00000 23 -6.2126 2.00251 24 -6.1769 2.00534 25 -5.8823 1.99465 26 0.3227 0.00000 27 0.5180 0.00000 28 0.5345 0.00000 29 0.6544 0.00000 30 0.9121 0.00000 31 1.0849 0.00000 32 1.2458 0.00000 33 1.4510 0.00000 34 1.5022 0.00000 35 1.6565 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3174 2.00000 2 -23.8004 2.00000 3 -23.7889 2.00000 4 -23.2491 2.00000 5 -14.2974 2.00000 6 -13.1131 2.00000 7 -13.0136 2.00000 8 -11.0743 2.00000 9 -10.2441 2.00000 10 -9.6271 2.00000 11 -9.4545 2.00000 12 -9.2863 2.00000 13 -9.1525 2.00000 14 -8.9137 2.00000 15 -8.7361 2.00000 16 -8.5071 2.00000 17 -8.1579 2.00000 18 -7.6772 2.00000 19 -7.6320 2.00000 20 -7.1798 2.00000 21 -6.9774 2.00000 22 -6.8762 2.00000 23 -6.2152 2.00237 24 -6.1789 2.00512 25 -5.8770 1.98177 26 0.3543 0.00000 27 0.3835 0.00000 28 0.5579 0.00000 29 0.7123 0.00000 30 0.9236 0.00000 31 1.0327 0.00000 32 1.2493 0.00000 33 1.3700 0.00000 34 1.5390 0.00000 35 1.7261 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3174 2.00000 2 -23.8002 2.00000 3 -23.7888 2.00000 4 -23.2493 2.00000 5 -14.2980 2.00000 6 -13.1118 2.00000 7 -13.0133 2.00000 8 -11.0753 2.00000 9 -10.2673 2.00000 10 -9.6517 2.00000 11 -9.3809 2.00000 12 -9.1778 2.00000 13 -9.1213 2.00000 14 -9.0504 2.00000 15 -8.8010 2.00000 16 -8.5066 2.00000 17 -8.1271 2.00000 18 -7.6781 2.00000 19 -7.6327 2.00000 20 -7.1793 2.00000 21 -6.9790 2.00000 22 -6.8650 2.00000 23 -6.2122 2.00254 24 -6.1762 2.00541 25 -5.8873 2.00572 26 0.2841 0.00000 27 0.4012 0.00000 28 0.5278 0.00000 29 0.7212 0.00000 30 0.8634 0.00000 31 1.0724 0.00000 32 1.1886 0.00000 33 1.3944 0.00000 34 1.6090 0.00000 35 1.7443 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3170 2.00000 2 -23.7999 2.00000 3 -23.7885 2.00000 4 -23.2488 2.00000 5 -14.2973 2.00000 6 -13.1131 2.00000 7 -13.0134 2.00000 8 -11.0737 2.00000 9 -10.2419 2.00000 10 -9.6286 2.00000 11 -9.4536 2.00000 12 -9.2859 2.00000 13 -9.1528 2.00000 14 -8.9132 2.00000 15 -8.7356 2.00000 16 -8.5065 2.00000 17 -8.1577 2.00000 18 -7.6764 2.00000 19 -7.6315 2.00000 20 -7.1795 2.00000 21 -6.9773 2.00000 22 -6.8754 2.00000 23 -6.2117 2.00256 24 -6.1776 2.00526 25 -5.8828 1.99574 26 0.3472 0.00000 27 0.4731 0.00000 28 0.5536 0.00000 29 0.6782 0.00000 30 1.0227 0.00000 31 1.2136 0.00000 32 1.2441 0.00000 33 1.4325 0.00000 34 1.5405 0.00000 35 1.6322 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 13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003 -16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.003 -0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.050 -0.019 0.024 0.013 -10.255 0.064 -0.017 12.669 -0.086 0.002 -0.003 -0.037 0.064 -10.350 0.050 -0.086 12.795 0.049 -0.062 12.661 -0.017 0.050 -15.559 0.023 -0.067 0.024 -0.030 -0.017 12.669 -0.086 0.023 -15.570 0.116 -0.003 0.003 0.050 -0.086 12.795 -0.067 0.116 -15.740 total augmentation occupancy for first ion, spin component: 1 3.015 0.576 0.135 0.064 -0.008 0.055 0.026 -0.003 0.576 0.140 0.126 0.061 -0.007 0.025 0.012 -0.001 0.135 0.126 2.260 -0.029 0.074 0.276 -0.018 0.051 0.064 0.061 -0.029 2.296 -0.124 -0.018 0.289 -0.087 -0.008 -0.007 0.074 -0.124 2.468 0.051 -0.088 0.415 0.055 0.025 0.276 -0.018 0.051 0.038 -0.005 0.014 0.026 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025 -0.003 -0.001 0.051 -0.087 0.415 0.014 -0.025 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 117.72905 1223.08854 -275.81718 -35.68137 -39.09436 -736.35550 Hartree 817.34405 1673.93447 541.25445 -32.31390 -24.71371 -475.11147 E(xc) -204.50768 -203.92180 -204.73618 0.04946 -0.09739 -0.67196 Local -1514.08531 -3455.03006 -854.18607 70.14723 60.08407 1185.54313 n-local 14.87859 14.11990 15.22077 -0.37386 0.37005 1.01374 augment 7.63059 6.97055 7.94103 0.00075 0.04790 0.80427 Kinetic 750.23735 730.26135 759.56040 -1.88964 3.37076 24.64895 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2402914 -3.0439911 -3.2297143 -0.0613258 -0.0326792 -0.1288399 in kB -5.1915214 -4.8770136 -5.1745750 -0.0982548 -0.0523579 -0.2064244 external PRESSURE = -5.0810367 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 ----------------------------------------------------------------------------------------------- -.347E+02 0.182E+03 0.579E+02 0.356E+02 -.198E+03 -.656E+02 -.880E+00 0.158E+02 0.768E+01 0.515E-04 0.183E-03 0.201E-03 -.127E+03 -.448E+02 0.163E+03 0.131E+03 0.465E+02 -.181E+03 -.433E+01 -.177E+01 0.185E+02 0.134E-03 0.223E-03 -.456E-03 0.819E+02 0.579E+02 -.189E+03 -.794E+02 -.637E+02 0.208E+03 -.254E+01 0.580E+01 -.193E+02 -.418E-04 0.161E-04 0.563E-03 0.875E+02 -.157E+03 0.154E+02 -.994E+02 0.166E+03 -.234E+02 0.119E+02 -.949E+01 0.795E+01 -.390E-04 0.247E-03 0.368E-04 0.114E+03 0.139E+03 -.175E+02 -.116E+03 -.141E+03 0.174E+02 0.261E+01 0.238E+01 0.115E+00 -.653E-03 0.240E-03 0.699E-03 -.165E+03 0.804E+02 0.403E+02 0.169E+03 -.815E+02 -.402E+02 -.334E+01 0.120E+01 -.576E-01 0.517E-03 0.742E-03 -.339E-03 0.107E+03 -.909E+02 -.131E+03 -.108E+03 0.927E+02 0.134E+03 0.164E+01 -.179E+01 -.211E+01 0.168E-03 -.166E-03 -.466E-04 -.758E+02 -.154E+03 0.583E+02 0.774E+02 0.157E+03 -.590E+02 -.160E+01 -.304E+01 0.695E+00 -.929E-04 -.274E-03 -.877E-05 0.907E+01 0.410E+02 -.308E+02 -.904E+01 -.436E+02 0.327E+02 -.367E-01 0.257E+01 -.194E+01 -.565E-04 -.522E-04 0.686E-04 0.452E+02 0.152E+02 0.269E+02 -.476E+02 -.153E+02 -.289E+02 0.243E+01 0.690E-01 0.202E+01 -.716E-04 -.219E-06 0.271E-04 -.291E+02 0.258E+02 0.396E+02 0.303E+02 -.273E+02 -.422E+02 -.115E+01 0.147E+01 0.262E+01 0.555E-04 0.609E-05 -.806E-04 -.453E+02 0.860E+01 -.283E+02 0.474E+02 -.856E+01 0.306E+02 -.209E+01 -.560E-01 -.234E+01 0.610E-04 0.454E-04 0.334E-04 0.506E+02 -.166E+02 -.868E+01 -.537E+02 0.173E+02 0.840E+01 0.310E+01 -.646E+00 0.304E+00 -.677E-05 -.469E-05 0.447E-04 -.625E+01 -.238E+02 -.486E+02 0.746E+01 0.249E+02 0.512E+02 -.123E+01 -.119E+01 -.268E+01 0.105E-04 0.195E-04 0.331E-04 0.430E+00 -.130E+02 0.204E+02 0.176E+01 0.164E+02 -.231E+02 -.225E+01 -.352E+01 0.274E+01 0.237E-04 -.352E-04 0.313E-04 0.320E+01 -.322E+02 0.427E+02 -.399E+01 0.338E+02 -.453E+02 0.819E+00 -.167E+01 0.263E+01 0.158E-04 0.176E-04 -.263E-04 -.390E+02 -.329E+02 -.184E+02 0.411E+02 0.343E+02 0.201E+02 -.219E+01 -.147E+01 -.172E+01 -.309E-04 -.624E-06 0.412E-05 0.214E+02 0.662E+01 -.453E+01 -.236E+02 -.101E+02 0.719E+01 0.225E+01 0.356E+01 -.271E+01 0.519E-04 0.389E-05 0.244E-04 ----------------------------------------------------------------------------------------------- -.316E+01 -.825E+01 -.124E+02 -.568E-13 -.320E-13 0.915E-13 0.314E+01 0.824E+01 0.124E+02 0.954E-04 0.121E-02 0.809E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72145 2.15562 4.93837 -0.020129 0.005815 0.016145 5.69812 4.51875 4.02452 -0.042670 -0.014735 0.043684 3.22776 3.49054 6.76806 -0.006357 0.054550 -0.006659 3.75392 5.78542 5.43448 0.032508 0.005047 -0.046679 3.33203 2.14948 5.81706 0.028630 0.013046 0.000273 6.06006 2.97076 4.44858 0.022016 0.013579 -0.012193 2.99861 5.12134 6.73198 -0.015947 -0.030339 0.020569 5.11283 5.97110 4.52691 -0.000080 0.018522 -0.033935 3.34720 0.96548 6.71174 -0.000715 0.009933 0.008243 2.18493 2.12096 4.86637 0.003406 -0.008915 0.010379 6.59333 2.28901 3.24248 -0.007514 -0.002629 0.013538 7.05283 2.99859 5.56215 -0.015594 -0.017850 -0.011393 1.54719 5.42294 6.59261 0.031137 -0.012614 0.017661 3.57313 5.68048 7.98672 -0.021935 -0.027366 -0.016445 3.17317 9.10612 4.29442 -0.051290 -0.066595 0.047046 4.73976 6.74286 3.31445 0.027573 -0.008080 0.025931 6.15050 6.66388 5.34458 -0.008341 -0.015231 -0.016073 2.83402 8.57187 4.70511 0.045303 0.083861 -0.060091 ----------------------------------------------------------------------------------- total drift: -0.024845 -0.014297 0.015934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3631707535 eV energy without entropy= -91.3775029982 energy(sigma->0) = -91.36794817 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.236 2.972 0.005 4.213 3 1.237 2.969 0.005 4.211 4 1.235 2.977 0.005 4.216 5 0.672 0.954 0.304 1.931 6 0.671 0.955 0.306 1.932 7 0.673 0.955 0.305 1.932 8 0.672 0.954 0.305 1.931 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 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 159.001 User time (sec): 158.213 System time (sec): 0.788 Elapsed time (sec): 159.169 Maximum memory used (kb): 888220. Average memory used (kb): N/A Minor page faults: 174775 Major page faults: 0 Voluntary context switches: 2269