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 09:28:45 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 0.455 0.268 0.487- 5 1.64 6 1.64 2 0.536 0.494 0.366- 6 1.64 8 1.65 3 0.312 0.357 0.698- 5 1.64 7 1.66 4 0.253 0.611 0.609- 18 0.98 7 1.65 5 0.325 0.241 0.583- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.584 0.350 0.428- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.240 0.503 0.734- 13 1.49 14 1.49 4 1.65 3 1.66 8 0.565 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.347 0.111 0.652- 5 1.49 10 0.204 0.238 0.496- 5 1.50 11 0.643 0.268 0.318- 6 1.49 12 0.682 0.374 0.538- 6 1.49 13 0.094 0.484 0.754- 7 1.49 14 0.311 0.553 0.855- 7 1.49 15 0.439 0.721 0.314- 8 1.48 16 0.674 0.685 0.258- 8 1.49 17 0.604 0.708 0.491- 8 1.50 18 0.342 0.650 0.594- 4 0.98 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) 0.454863460 0.268076510 0.486682300 0.536134760 0.494138010 0.365576730 0.311655410 0.357449400 0.697567530 0.253108300 0.611422180 0.609388460 0.325372670 0.241176610 0.582979870 0.584182650 0.350182360 0.427503050 0.240276860 0.503157010 0.733699380 0.565489020 0.655904590 0.356541990 0.347464570 0.110532200 0.651831520 0.203524940 0.237874320 0.496139470 0.642690690 0.268135180 0.318209710 0.681842230 0.374045670 0.538031630 0.094112730 0.483637540 0.754040660 0.310923980 0.553370010 0.854964830 0.438705420 0.720609700 0.314493080 0.673809490 0.684980690 0.258318100 0.604348690 0.708073620 0.491390400 0.341580560 0.649752600 0.593699000 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) 0.45486346 0.26807651 0.48668230 0.53613476 0.49413801 0.36557673 0.31165541 0.35744940 0.69756753 0.25310830 0.61142218 0.60938846 0.32537267 0.24117661 0.58297987 0.58418265 0.35018236 0.42750305 0.24027686 0.50315701 0.73369938 0.56548902 0.65590459 0.35654199 0.34746457 0.11053220 0.65183152 0.20352494 0.23787432 0.49613947 0.64269069 0.26813518 0.31820971 0.68184223 0.37404567 0.53803163 0.09411273 0.48363754 0.75404066 0.31092398 0.55337001 0.85496483 0.43870542 0.72060970 0.31449308 0.67380949 0.68498069 0.25831810 0.60434869 0.70807362 0.49139040 0.34158056 0.64975260 0.59369900 position of ions in cartesian coordinates (Angst): 4.54863460 2.68076510 4.86682300 5.36134760 4.94138010 3.65576730 3.11655410 3.57449400 6.97567530 2.53108300 6.11422180 6.09388460 3.25372670 2.41176610 5.82979870 5.84182650 3.50182360 4.27503050 2.40276860 5.03157010 7.33699380 5.65489020 6.55904590 3.56541990 3.47464570 1.10532200 6.51831520 2.03524940 2.37874320 4.96139470 6.42690690 2.68135180 3.18209710 6.81842230 3.74045670 5.38031630 0.94112730 4.83637540 7.54040660 3.10923980 5.53370010 8.54964830 4.38705420 7.20609700 3.14493080 6.73809490 6.84980690 2.58318100 6.04348690 7.08073620 4.91390400 3.41580560 6.49752600 5.93699000 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1347 Maximum index for augmentation-charges 4067 (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) : 0.3651998E+03 (-0.1429248E+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 = 825.07277552 -Hartree energ DENC = -2620.64861509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75858290 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00986436 eigenvalues EBANDS = -271.69790425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.19979272 eV energy without entropy = 365.20965708 energy(sigma->0) = 365.20308084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3642290E+03 (-0.3527266E+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 = 825.07277552 -Hartree energ DENC = -2620.64861509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75858290 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145856 eigenvalues EBANDS = -635.93818554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.97083435 eV energy without entropy = 0.96937579 energy(sigma->0) = 0.97034817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9665267E+02 (-0.9632202E+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 = 825.07277552 -Hartree energ DENC = -2620.64861509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75858290 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02133916 eigenvalues EBANDS = -732.61073156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68183107 eV energy without entropy = -95.70317023 energy(sigma->0) = -95.68894413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4524396E+01 (-0.4513867E+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 = 825.07277552 -Hartree energ DENC = -2620.64861509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75858290 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02682231 eigenvalues EBANDS = -737.14061100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20622736 eV energy without entropy = -100.23304967 energy(sigma->0) = -100.21516813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8990049E-01 (-0.8986857E-01) number of electron 49.9999951 magnetization augmentation part 2.6678031 magnetization Broyden mixing: rms(total) = 0.22161E+01 rms(broyden)= 0.22151E+01 rms(prec ) = 0.27279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2620.64861509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.75858290 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02647650 eigenvalues EBANDS = -737.23016567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29612785 eV energy without entropy = -100.32260434 energy(sigma->0) = -100.30495335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8636416E+01 (-0.3096384E+01) number of electron 49.9999959 magnetization augmentation part 2.1036736 magnetization Broyden mixing: rms(total) = 0.11679E+01 rms(broyden)= 0.11675E+01 rms(prec ) = 0.13005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 1.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2723.64726773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53057394 PAW double counting = 3097.57021281 -3035.97525917 entropy T*S EENTRO = 0.02310892 eigenvalues EBANDS = -630.86900750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65971203 eV energy without entropy = -91.68282095 energy(sigma->0) = -91.66741500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8142508E+00 (-0.1806929E+00) number of electron 49.9999960 magnetization augmentation part 2.0169054 magnetization Broyden mixing: rms(total) = 0.48421E+00 rms(broyden)= 0.48414E+00 rms(prec ) = 0.59005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2572 1.1420 1.3725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2749.58140479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.60997787 PAW double counting = 4711.49589904 -4650.00332952 entropy T*S EENTRO = 0.01974008 eigenvalues EBANDS = -606.09427061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84546122 eV energy without entropy = -90.86520129 energy(sigma->0) = -90.85204124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3782434E+00 (-0.5554673E-01) number of electron 49.9999960 magnetization augmentation part 2.0404317 magnetization Broyden mixing: rms(total) = 0.16930E+00 rms(broyden)= 0.16929E+00 rms(prec ) = 0.22906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4663 2.2012 1.0989 1.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2764.31936826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.84206302 PAW double counting = 5414.17499982 -5352.68053062 entropy T*S EENTRO = 0.01845489 eigenvalues EBANDS = -592.21076335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46721777 eV energy without entropy = -90.48567266 energy(sigma->0) = -90.47336940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8379016E-01 (-0.1342876E-01) number of electron 49.9999960 magnetization augmentation part 2.0434652 magnetization Broyden mixing: rms(total) = 0.42727E-01 rms(broyden)= 0.42704E-01 rms(prec ) = 0.83502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5394 2.4064 1.1031 1.1031 1.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2780.23951976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88105732 PAW double counting = 5722.83616270 -5661.39696075 entropy T*S EENTRO = 0.01766566 eigenvalues EBANDS = -577.18975950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38342761 eV energy without entropy = -90.40109327 energy(sigma->0) = -90.38931616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4147858E-02 (-0.4825010E-02) number of electron 49.9999960 magnetization augmentation part 2.0326982 magnetization Broyden mixing: rms(total) = 0.32481E-01 rms(broyden)= 0.32467E-01 rms(prec ) = 0.53509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 2.2664 2.2664 0.9133 1.1175 1.1175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2788.98731344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25864164 PAW double counting = 5761.81408111 -5700.38888346 entropy T*S EENTRO = 0.01708959 eigenvalues EBANDS = -568.80082190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37927975 eV energy without entropy = -90.39636934 energy(sigma->0) = -90.38497628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3624290E-02 (-0.7318771E-03) number of electron 49.9999960 magnetization augmentation part 2.0354354 magnetization Broyden mixing: rms(total) = 0.12674E-01 rms(broyden)= 0.12672E-01 rms(prec ) = 0.31173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5473 2.6593 1.9650 1.0208 1.1794 1.2295 1.2295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2789.43867000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18671961 PAW double counting = 5707.38157601 -5645.92328153 entropy T*S EENTRO = 0.01676162 eigenvalues EBANDS = -568.31393647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38290404 eV energy without entropy = -90.39966566 energy(sigma->0) = -90.38849125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3420932E-02 (-0.7550349E-03) number of electron 49.9999960 magnetization augmentation part 2.0400499 magnetization Broyden mixing: rms(total) = 0.14125E-01 rms(broyden)= 0.14115E-01 rms(prec ) = 0.24048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 2.6135 2.6135 0.9681 1.1312 1.1312 1.0487 1.0487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2791.77187833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25531028 PAW double counting = 5705.65366919 -5644.18172822 entropy T*S EENTRO = 0.01633137 eigenvalues EBANDS = -566.06595599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38632497 eV energy without entropy = -90.40265634 energy(sigma->0) = -90.39176876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2228255E-02 (-0.2122404E-03) number of electron 49.9999960 magnetization augmentation part 2.0377831 magnetization Broyden mixing: rms(total) = 0.78565E-02 rms(broyden)= 0.78541E-02 rms(prec ) = 0.14918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 3.1090 2.5462 1.9458 0.9349 1.0864 1.0864 1.0674 1.0674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2792.70588810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25213846 PAW double counting = 5691.16392330 -5629.69178517 entropy T*S EENTRO = 0.01630606 eigenvalues EBANDS = -565.13117450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38855323 eV energy without entropy = -90.40485928 energy(sigma->0) = -90.39398858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3063926E-02 (-0.1416254E-03) number of electron 49.9999960 magnetization augmentation part 2.0363253 magnetization Broyden mixing: rms(total) = 0.70438E-02 rms(broyden)= 0.70408E-02 rms(prec ) = 0.10381E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6937 4.2890 2.4173 2.4173 1.1439 1.1439 1.0846 0.8922 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.13090392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28936521 PAW double counting = 5701.09471982 -5639.62287564 entropy T*S EENTRO = 0.01614596 eigenvalues EBANDS = -563.74599531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39161715 eV energy without entropy = -90.40776312 energy(sigma->0) = -90.39699914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1678664E-02 (-0.3199530E-04) number of electron 49.9999960 magnetization augmentation part 2.0354285 magnetization Broyden mixing: rms(total) = 0.59700E-02 rms(broyden)= 0.59692E-02 rms(prec ) = 0.83161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7274 4.9146 2.5249 2.4863 1.0325 1.0325 1.3244 1.0911 1.0911 0.8881 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.66868056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30312267 PAW double counting = 5704.23917626 -5642.76940717 entropy T*S EENTRO = 0.01605815 eigenvalues EBANDS = -563.22149189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39329582 eV energy without entropy = -90.40935397 energy(sigma->0) = -90.39864854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1318743E-02 (-0.9709112E-04) number of electron 49.9999960 magnetization augmentation part 2.0375681 magnetization Broyden mixing: rms(total) = 0.30501E-02 rms(broyden)= 0.30438E-02 rms(prec ) = 0.44386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8402 6.0251 2.8659 2.5463 1.7951 1.0081 1.0081 1.0955 1.0955 0.9570 0.9570 0.8889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.58575022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28793890 PAW double counting = 5698.24263845 -5636.76839070 entropy T*S EENTRO = 0.01603446 eigenvalues EBANDS = -563.29501218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39461456 eV energy without entropy = -90.41064902 energy(sigma->0) = -90.39995938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.7499453E-03 (-0.1302985E-04) number of electron 49.9999960 magnetization augmentation part 2.0376965 magnetization Broyden mixing: rms(total) = 0.34403E-02 rms(broyden)= 0.34401E-02 rms(prec ) = 0.42916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8395 6.3679 3.0300 2.4149 2.1394 1.0097 1.0097 1.1455 1.1455 0.9440 0.9440 0.9620 0.9620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.60876232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28445416 PAW double counting = 5698.25087890 -5636.77666129 entropy T*S EENTRO = 0.01605232 eigenvalues EBANDS = -563.26925298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39536451 eV energy without entropy = -90.41141683 energy(sigma->0) = -90.40071528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3321967E-03 (-0.6434875E-05) number of electron 49.9999960 magnetization augmentation part 2.0377503 magnetization Broyden mixing: rms(total) = 0.21341E-02 rms(broyden)= 0.21338E-02 rms(prec ) = 0.27216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9201 6.8040 3.6078 2.5661 2.2686 1.7151 1.0495 1.0495 1.0940 1.0940 0.9718 0.9718 0.8843 0.8843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.54725186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27975557 PAW double counting = 5699.47819636 -5638.00308444 entropy T*S EENTRO = 0.01604656 eigenvalues EBANDS = -563.32728562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39569670 eV energy without entropy = -90.41174327 energy(sigma->0) = -90.40104556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1538937E-03 (-0.1092012E-04) number of electron 49.9999960 magnetization augmentation part 2.0369225 magnetization Broyden mixing: rms(total) = 0.94875E-03 rms(broyden)= 0.94635E-03 rms(prec ) = 0.11919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9104 7.2453 3.8770 2.6269 2.2806 1.6982 1.0446 1.0446 1.0512 1.0512 1.0866 1.0866 0.9754 0.8657 0.8123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.62380264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28498952 PAW double counting = 5703.14511689 -5641.67144092 entropy T*S EENTRO = 0.01605263 eigenvalues EBANDS = -563.25469279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39585060 eV energy without entropy = -90.41190322 energy(sigma->0) = -90.40120147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3628503E-04 (-0.7744575E-06) number of electron 49.9999960 magnetization augmentation part 2.0369136 magnetization Broyden mixing: rms(total) = 0.86247E-03 rms(broyden)= 0.86239E-03 rms(prec ) = 0.10461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9116 7.3585 3.8819 2.5684 2.5684 1.8940 1.0802 1.0802 1.0816 1.0816 1.1400 1.1400 1.1788 0.9600 0.8303 0.8303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.61331086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28459998 PAW double counting = 5702.54660289 -5641.07296162 entropy T*S EENTRO = 0.01605995 eigenvalues EBANDS = -563.26480394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39588688 eV energy without entropy = -90.41194684 energy(sigma->0) = -90.40124020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3779471E-04 (-0.8974746E-06) number of electron 49.9999960 magnetization augmentation part 2.0369402 magnetization Broyden mixing: rms(total) = 0.45438E-03 rms(broyden)= 0.45420E-03 rms(prec ) = 0.56815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9477 7.6189 4.2711 2.7936 2.7936 1.9125 1.5348 1.0852 1.0852 1.1417 1.1417 1.1362 1.1362 0.9237 0.8794 0.8794 0.8299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.60182139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28429989 PAW double counting = 5701.31355154 -5639.83996456 entropy T*S EENTRO = 0.01606308 eigenvalues EBANDS = -563.27597996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39592468 eV energy without entropy = -90.41198775 energy(sigma->0) = -90.40127904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7580959E-05 (-0.5458285E-06) number of electron 49.9999960 magnetization augmentation part 2.0369402 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.07277552 -Hartree energ DENC = -2794.59133715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28370922 PAW double counting = 5700.92390532 -5639.45011735 entropy T*S EENTRO = 0.01605339 eigenvalues EBANDS = -563.28607241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39593226 eV energy without entropy = -90.41198565 energy(sigma->0) = -90.40128339 -------------------------------------------------------------------------------------------------------- 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 -79.6474 2 -79.7486 3 -79.5968 4 -79.6767 5 -93.0492 6 -93.1430 7 -93.0176 8 -92.8727 9 -39.5506 10 -39.5420 11 -39.6549 12 -39.6527 13 -39.6816 14 -39.6329 15 -39.8282 16 -39.8673 17 -39.8776 18 -43.9386 E-fermi : -5.7794 XC(G=0): -2.6814 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2019 2.00000 2 -24.0200 2.00000 3 -23.6751 2.00000 4 -23.2980 2.00000 5 -14.1005 2.00000 6 -13.3405 2.00000 7 -12.6075 2.00000 8 -11.5996 2.00000 9 -10.5656 2.00000 10 -9.6944 2.00000 11 -9.4545 2.00000 12 -9.2711 2.00000 13 -9.0102 2.00000 14 -8.6647 2.00000 15 -8.4410 2.00000 16 -8.2199 2.00000 17 -7.9579 2.00000 18 -7.6771 2.00000 19 -7.1605 2.00000 20 -6.8294 2.00000 21 -6.7668 2.00000 22 -6.5697 2.00000 23 -6.3783 2.00019 24 -6.1860 2.01435 25 -5.9405 1.98297 26 -0.1631 0.00000 27 0.0883 0.00000 28 0.5003 0.00000 29 0.6042 0.00000 30 0.6948 0.00000 31 1.0923 0.00000 32 1.3937 0.00000 33 1.4753 0.00000 34 1.5590 0.00000 35 1.7086 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2024 2.00000 2 -24.0205 2.00000 3 -23.6756 2.00000 4 -23.2985 2.00000 5 -14.1007 2.00000 6 -13.3409 2.00000 7 -12.6080 2.00000 8 -11.5999 2.00000 9 -10.5653 2.00000 10 -9.6940 2.00000 11 -9.4574 2.00000 12 -9.2713 2.00000 13 -9.0098 2.00000 14 -8.6652 2.00000 15 -8.4414 2.00000 16 -8.2191 2.00000 17 -7.9587 2.00000 18 -7.6782 2.00000 19 -7.1630 2.00000 20 -6.8305 2.00000 21 -6.7675 2.00000 22 -6.5706 2.00000 23 -6.3816 2.00018 24 -6.1795 2.01597 25 -5.9463 1.99672 26 -0.1281 0.00000 27 0.1603 0.00000 28 0.5480 0.00000 29 0.6224 0.00000 30 0.7436 0.00000 31 0.8754 0.00000 32 1.2557 0.00000 33 1.4383 0.00000 34 1.5847 0.00000 35 1.6951 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.313E+02 0.150E+03 0.595E+02 0.316E+02 -.161E+03 -.671E+02 0.159E-01 0.111E+02 0.744E+01 0.166E-04 -.634E-03 0.480E-03 -.163E+02 -.435E+02 0.122E+03 0.740E+00 0.397E+02 -.133E+03 0.156E+02 0.376E+01 0.107E+02 0.105E-02 0.504E-03 0.552E-03 0.146E+02 0.690E+02 -.160E+03 -.383E+01 -.732E+02 0.176E+03 -.110E+02 0.453E+01 -.159E+02 0.362E-03 -.517E-03 0.557E-03 0.111E+03 -.155E+03 0.487E+02 -.144E+03 0.161E+03 -.666E+02 0.340E+02 -.563E+01 0.179E+02 -.858E-03 0.914E-03 -.272E-03 0.926E+02 0.147E+03 -.618E+00 -.949E+02 -.149E+03 0.402E+00 0.230E+01 0.231E+01 0.116E+00 -.694E-04 -.437E-04 0.599E-03 -.153E+03 0.664E+02 0.279E+02 0.157E+03 -.673E+02 -.278E+02 -.404E+01 0.714E+00 0.442E-01 0.403E-03 -.652E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.3959322572 eV energy without entropy= -90.4119856464 energy(sigma->0) = -90.40128339 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.983 0.004 4.219 2 1.235 2.975 0.005 4.214 3 1.237 2.966 0.005 4.209 4 1.247 2.938 0.011 4.196 5 0.670 0.956 0.311 1.937 6 0.669 0.956 0.308 1.933 7 0.676 0.955 0.292 1.922 8 0.688 0.982 0.205 1.875 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.249 User time (sec): 159.433 System time (sec): 0.816 Elapsed time (sec): 160.715 Maximum memory used (kb): 888064. Average memory used (kb): N/A Minor page faults: 174748 Major page faults: 0 Voluntary context switches: 3691