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 05:52:13 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 0.462 0.257 0.491- 6 1.64 5 1.64 2 0.529 0.488 0.369- 6 1.64 8 1.65 3 0.316 0.359 0.695- 5 1.64 7 1.65 4 0.265 0.612 0.602- 18 0.97 7 1.65 5 0.328 0.240 0.584- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.585 0.346 0.429- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.248 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.556 0.651 0.360- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.340 0.110 0.656- 5 1.49 10 0.209 0.241 0.495- 5 1.49 11 0.644 0.268 0.319- 6 1.48 12 0.684 0.375 0.537- 6 1.49 13 0.102 0.490 0.744- 7 1.48 14 0.315 0.555 0.852- 7 1.49 15 0.429 0.716 0.316- 8 1.49 16 0.665 0.681 0.263- 8 1.49 17 0.592 0.704 0.495- 8 1.50 18 0.340 0.673 0.598- 4 0.97 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) 0.461875790 0.257128790 0.491204270 0.528840480 0.488017220 0.368674740 0.316447930 0.359247500 0.695142040 0.265392960 0.611695800 0.602283050 0.328009640 0.239813410 0.583964510 0.584532040 0.346286840 0.429470270 0.248417000 0.506016430 0.728112640 0.555781700 0.650636290 0.359878290 0.340339940 0.110208690 0.656019000 0.208928550 0.241050220 0.494594320 0.644007340 0.267913920 0.318842620 0.683582000 0.375425630 0.536644180 0.101949490 0.490013150 0.743623230 0.315079560 0.555244120 0.851542260 0.429458700 0.716417850 0.315560810 0.664845540 0.680952950 0.262741040 0.592233790 0.703851870 0.495140220 0.340363690 0.672597320 0.597620590 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) 0.46187579 0.25712879 0.49120427 0.52884048 0.48801722 0.36867474 0.31644793 0.35924750 0.69514204 0.26539296 0.61169580 0.60228305 0.32800964 0.23981341 0.58396451 0.58453204 0.34628684 0.42947027 0.24841700 0.50601643 0.72811264 0.55578170 0.65063629 0.35987829 0.34033994 0.11020869 0.65601900 0.20892855 0.24105022 0.49459432 0.64400734 0.26791392 0.31884262 0.68358200 0.37542563 0.53664418 0.10194949 0.49001315 0.74362323 0.31507956 0.55524412 0.85154226 0.42945870 0.71641785 0.31556081 0.66484554 0.68095295 0.26274104 0.59223379 0.70385187 0.49514022 0.34036369 0.67259732 0.59762059 position of ions in cartesian coordinates (Angst): 4.61875790 2.57128790 4.91204270 5.28840480 4.88017220 3.68674740 3.16447930 3.59247500 6.95142040 2.65392960 6.11695800 6.02283050 3.28009640 2.39813410 5.83964510 5.84532040 3.46286840 4.29470270 2.48417000 5.06016430 7.28112640 5.55781700 6.50636290 3.59878290 3.40339940 1.10208690 6.56019000 2.08928550 2.41050220 4.94594320 6.44007340 2.67913920 3.18842620 6.83582000 3.75425630 5.36644180 1.01949490 4.90013150 7.43623230 3.15079560 5.55244120 8.51542260 4.29458700 7.16417850 3.15560810 6.64845540 6.80952950 2.62741040 5.92233790 7.03851870 4.95140220 3.40363690 6.72597320 5.97620590 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1350 Maximum index for augmentation-charges 4069 (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) : 0.3669762E+03 (-0.1429830E+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 = 855.69910764 -Hartree energ DENC = -2649.76024865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84893859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00411532 eigenvalues EBANDS = -271.54048347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.97624741 eV energy without entropy = 366.97213210 energy(sigma->0) = 366.97487564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3648435E+03 (-0.3528352E+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 = 855.69910764 -Hartree energ DENC = -2649.76024865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84893859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00243154 eigenvalues EBANDS = -636.38229236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.13275475 eV energy without entropy = 2.13032321 energy(sigma->0) = 2.13194423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9778413E+02 (-0.9745265E+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 = 855.69910764 -Hartree energ DENC = -2649.76024865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84893859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02003751 eigenvalues EBANDS = -734.18402510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65137203 eV energy without entropy = -95.67140953 energy(sigma->0) = -95.65805119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4601459E+01 (-0.4590853E+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 = 855.69910764 -Hartree energ DENC = -2649.76024865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84893859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02752381 eigenvalues EBANDS = -738.79297005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25283067 eV energy without entropy = -100.28035448 energy(sigma->0) = -100.26200527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8977289E-01 (-0.8973514E-01) number of electron 50.0000027 magnetization augmentation part 2.6726531 magnetization Broyden mixing: rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01 rms(prec ) = 0.27368E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2649.76024865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84893859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02713645 eigenvalues EBANDS = -738.88235558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34260356 eV energy without entropy = -100.36974001 energy(sigma->0) = -100.35164904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8661476E+01 (-0.3094053E+01) number of electron 50.0000023 magnetization augmentation part 2.1103347 magnetization Broyden mixing: rms(total) = 0.11730E+01 rms(broyden)= 0.11726E+01 rms(prec ) = 0.13063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2753.01531506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62878455 PAW double counting = 3108.92673708 -3047.34563682 entropy T*S EENTRO = 0.02276616 eigenvalues EBANDS = -632.23272237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68112761 eV energy without entropy = -91.70389378 energy(sigma->0) = -91.68871634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8232494E+00 (-0.1833395E+00) number of electron 50.0000022 magnetization augmentation part 2.0220907 magnetization Broyden mixing: rms(total) = 0.48453E+00 rms(broyden)= 0.48446E+00 rms(prec ) = 0.59101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2590 1.1432 1.3748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2779.43635482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73353369 PAW double counting = 4746.40350595 -4684.93569884 entropy T*S EENTRO = 0.02109159 eigenvalues EBANDS = -606.97821460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85787819 eV energy without entropy = -90.87896978 energy(sigma->0) = -90.86490872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3822378E+00 (-0.5542394E-01) number of electron 50.0000023 magnetization augmentation part 2.0456989 magnetization Broyden mixing: rms(total) = 0.16950E+00 rms(broyden)= 0.16949E+00 rms(prec ) = 0.23052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 2.2025 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2794.27902122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96326968 PAW double counting = 5456.35356665 -5394.88683022 entropy T*S EENTRO = 0.01988022 eigenvalues EBANDS = -592.98076436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47564041 eV energy without entropy = -90.49552064 energy(sigma->0) = -90.48226716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8646580E-01 (-0.1372614E-01) number of electron 50.0000024 magnetization augmentation part 2.0491496 magnetization Broyden mixing: rms(total) = 0.42937E-01 rms(broyden)= 0.42914E-01 rms(prec ) = 0.85411E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 2.3945 1.1063 1.1063 1.5314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2810.35734953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00308390 PAW double counting = 5769.99664404 -5708.58600841 entropy T*S EENTRO = 0.01932093 eigenvalues EBANDS = -577.79912438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38917461 eV energy without entropy = -90.40849554 energy(sigma->0) = -90.39561492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5336225E-02 (-0.5022555E-02) number of electron 50.0000024 magnetization augmentation part 2.0380796 magnetization Broyden mixing: rms(total) = 0.33111E-01 rms(broyden)= 0.33096E-01 rms(prec ) = 0.54977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 2.2634 2.2634 0.9209 1.1248 1.1248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2819.30815169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38255605 PAW double counting = 5808.42402465 -5747.02850578 entropy T*S EENTRO = 0.01892279 eigenvalues EBANDS = -569.20694325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38383839 eV energy without entropy = -90.40276118 energy(sigma->0) = -90.39014599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3541465E-02 (-0.7967102E-03) number of electron 50.0000024 magnetization augmentation part 2.0411118 magnetization Broyden mixing: rms(total) = 0.12695E-01 rms(broyden)= 0.12693E-01 rms(prec ) = 0.31739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5475 2.6626 1.9739 1.0313 1.1677 1.2247 1.2247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2819.83808799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30779289 PAW double counting = 5751.79421437 -5690.36356202 entropy T*S EENTRO = 0.01874908 eigenvalues EBANDS = -568.64074502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38737985 eV energy without entropy = -90.40612893 energy(sigma->0) = -90.39362955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3160324E-02 (-0.7433786E-03) number of electron 50.0000024 magnetization augmentation part 2.0452446 magnetization Broyden mixing: rms(total) = 0.13963E-01 rms(broyden)= 0.13954E-01 rms(prec ) = 0.24248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 2.6270 2.6270 0.9642 1.1373 1.1373 1.0488 1.0488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2822.33175015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38349191 PAW double counting = 5752.83735889 -5691.39451149 entropy T*S EENTRO = 0.01842796 eigenvalues EBANDS = -566.23781612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39054018 eV energy without entropy = -90.40896813 energy(sigma->0) = -90.39668283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2393223E-02 (-0.2009616E-03) number of electron 50.0000024 magnetization augmentation part 2.0432153 magnetization Broyden mixing: rms(total) = 0.81201E-02 rms(broyden)= 0.81179E-02 rms(prec ) = 0.15343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6339 3.2885 2.5103 2.0312 0.9327 1.0882 1.0882 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2823.27204253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37741128 PAW double counting = 5736.46916515 -5675.02472690 entropy T*S EENTRO = 0.01842943 eigenvalues EBANDS = -565.29542868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39293340 eV energy without entropy = -90.41136283 energy(sigma->0) = -90.39907654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3261170E-02 (-0.1484531E-03) number of electron 50.0000024 magnetization augmentation part 2.0417641 magnetization Broyden mixing: rms(total) = 0.71244E-02 rms(broyden)= 0.71217E-02 rms(prec ) = 0.10476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6933 4.2799 2.4188 2.4188 1.1496 1.1496 1.0648 0.8903 0.9341 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2824.80493065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41808116 PAW double counting = 5747.32029012 -5685.87606355 entropy T*S EENTRO = 0.01829081 eigenvalues EBANDS = -563.80612130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39619457 eV energy without entropy = -90.41448538 energy(sigma->0) = -90.40229151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1815227E-02 (-0.3066274E-04) number of electron 50.0000024 magnetization augmentation part 2.0409349 magnetization Broyden mixing: rms(total) = 0.56136E-02 rms(broyden)= 0.56128E-02 rms(prec ) = 0.79739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7677 5.0992 2.6512 2.3951 1.0569 1.0569 1.3994 1.0825 1.0825 0.9265 0.9265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.29238081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42998164 PAW double counting = 5749.92923859 -5688.48703644 entropy T*S EENTRO = 0.01822661 eigenvalues EBANDS = -563.33029823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39800980 eV energy without entropy = -90.41623640 energy(sigma->0) = -90.40408533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1535381E-02 (-0.1101775E-03) number of electron 50.0000024 magnetization augmentation part 2.0432471 magnetization Broyden mixing: rms(total) = 0.39003E-02 rms(broyden)= 0.38944E-02 rms(prec ) = 0.53739E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8346 5.9227 2.8272 2.5529 1.7731 1.0187 1.0187 1.1227 1.1227 0.9782 0.9782 0.8651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.18667797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41209649 PAW double counting = 5743.04087111 -5681.59387757 entropy T*S EENTRO = 0.01821935 eigenvalues EBANDS = -563.42443543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39954518 eV energy without entropy = -90.41776453 energy(sigma->0) = -90.40561830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6989566E-03 (-0.1356526E-04) number of electron 50.0000024 magnetization augmentation part 2.0431080 magnetization Broyden mixing: rms(total) = 0.31187E-02 rms(broyden)= 0.31186E-02 rms(prec ) = 0.39110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8408 6.2681 2.9877 2.4137 2.1435 1.0401 1.0401 1.1692 1.1692 0.9740 0.9740 0.9552 0.9552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.25032109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41209251 PAW double counting = 5744.94584537 -5683.49988767 entropy T*S EENTRO = 0.01823864 eigenvalues EBANDS = -563.36047073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40024414 eV energy without entropy = -90.41848277 energy(sigma->0) = -90.40632368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3568668E-03 (-0.1145999E-04) number of electron 50.0000024 magnetization augmentation part 2.0429190 magnetization Broyden mixing: rms(total) = 0.12009E-02 rms(broyden)= 0.11994E-02 rms(prec ) = 0.15955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9490 7.0601 3.5495 2.5065 2.3174 1.6705 1.0609 1.0609 1.1650 1.1650 1.0015 1.0015 0.8891 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.20076902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40813206 PAW double counting = 5745.98994661 -5684.54352779 entropy T*S EENTRO = 0.01822608 eigenvalues EBANDS = -563.40686778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40060100 eV energy without entropy = -90.41882709 energy(sigma->0) = -90.40667636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1606188E-03 (-0.4768278E-05) number of electron 50.0000024 magnetization augmentation part 2.0423647 magnetization Broyden mixing: rms(total) = 0.73731E-03 rms(broyden)= 0.73617E-03 rms(prec ) = 0.93976E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9377 7.2499 4.0046 2.6324 2.2868 1.6766 1.0600 1.0600 1.1489 1.1489 1.0947 1.0947 0.9838 0.8433 0.8433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.25341403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41191804 PAW double counting = 5748.69590117 -5687.25046804 entropy T*S EENTRO = 0.01821934 eigenvalues EBANDS = -563.35717693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40076162 eV energy without entropy = -90.41898096 energy(sigma->0) = -90.40683473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3709261E-04 (-0.3992628E-06) number of electron 50.0000024 magnetization augmentation part 2.0423790 magnetization Broyden mixing: rms(total) = 0.69833E-03 rms(broyden)= 0.69825E-03 rms(prec ) = 0.86284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9733 7.6157 4.1534 2.4593 2.4593 2.0370 1.5955 1.0752 1.0752 1.1828 1.1828 1.0692 1.0692 0.9387 0.8435 0.8435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.24030753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41118473 PAW double counting = 5748.15249274 -5686.70699677 entropy T*S EENTRO = 0.01823232 eigenvalues EBANDS = -563.36966304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40079871 eV energy without entropy = -90.41903104 energy(sigma->0) = -90.40687616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4229964E-04 (-0.8542023E-06) number of electron 50.0000024 magnetization augmentation part 2.0424488 magnetization Broyden mixing: rms(total) = 0.41527E-03 rms(broyden)= 0.41514E-03 rms(prec ) = 0.53325E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9555 7.6868 4.3764 2.8529 2.8529 2.1125 1.6039 1.0649 1.0649 1.0828 1.0828 1.0788 1.0788 0.9144 0.8481 0.7936 0.7936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.22483762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41071141 PAW double counting = 5746.82196202 -5685.37638459 entropy T*S EENTRO = 0.01824138 eigenvalues EBANDS = -563.38479245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40084101 eV energy without entropy = -90.41908239 energy(sigma->0) = -90.40692147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6044604E-05 (-0.5525341E-06) number of electron 50.0000024 magnetization augmentation part 2.0424488 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.69910764 -Hartree energ DENC = -2825.21826978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41038730 PAW double counting = 5746.60963978 -5685.16392294 entropy T*S EENTRO = 0.01823223 eigenvalues EBANDS = -563.39117249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40084706 eV energy without entropy = -90.41907929 energy(sigma->0) = -90.40692447 -------------------------------------------------------------------------------------------------------- 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 -79.6782 2 -79.6896 3 -79.6305 4 -79.6609 5 -93.0583 6 -93.0853 7 -92.9857 8 -92.8548 9 -39.6129 10 -39.5847 11 -39.6301 12 -39.6443 13 -39.6023 14 -39.6704 15 -39.7648 16 -39.8235 17 -39.8573 18 -44.0409 E-fermi : -5.7799 XC(G=0): -2.6685 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2195 2.00000 2 -24.0120 2.00000 3 -23.6763 2.00000 4 -23.3411 2.00000 5 -14.0850 2.00000 6 -13.3780 2.00000 7 -12.6587 2.00000 8 -11.6304 2.00000 9 -10.5601 2.00000 10 -9.7420 2.00000 11 -9.4533 2.00000 12 -9.2953 2.00000 13 -9.0096 2.00000 14 -8.6158 2.00000 15 -8.4601 2.00000 16 -8.1791 2.00000 17 -7.9273 2.00000 18 -7.6436 2.00000 19 -7.1567 2.00000 20 -6.8197 2.00000 21 -6.7152 2.00000 22 -6.5467 2.00000 23 -6.4668 2.00001 24 -6.1534 2.02397 25 -5.9373 1.97306 26 -0.0816 0.00000 27 0.0839 0.00000 28 0.5292 0.00000 29 0.6082 0.00000 30 0.7214 0.00000 31 1.1264 0.00000 32 1.3988 0.00000 33 1.5131 0.00000 34 1.5347 0.00000 35 1.7176 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2200 2.00000 2 -24.0125 2.00000 3 -23.6768 2.00000 4 -23.3416 2.00000 5 -14.0853 2.00000 6 -13.3784 2.00000 7 -12.6591 2.00000 8 -11.6307 2.00000 9 -10.5597 2.00000 10 -9.7418 2.00000 11 -9.4558 2.00000 12 -9.2955 2.00000 13 -9.0092 2.00000 14 -8.6164 2.00000 15 -8.4601 2.00000 16 -8.1786 2.00000 17 -7.9281 2.00000 18 -7.6443 2.00000 19 -7.1593 2.00000 20 -6.8209 2.00000 21 -6.7161 2.00000 22 -6.5467 2.00000 23 -6.4703 2.00001 24 -6.1470 2.02622 25 -5.9434 1.98873 26 -0.0298 0.00000 27 0.1387 0.00000 28 0.5443 0.00000 29 0.6477 0.00000 30 0.7704 0.00000 31 0.8905 0.00000 32 1.2678 0.00000 33 1.4366 0.00000 34 1.6205 0.00000 35 1.7195 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2200 2.00000 2 -24.0125 2.00000 3 -23.6769 2.00000 4 -23.3416 2.00000 5 -14.0848 2.00000 6 -13.3782 2.00000 7 -12.6603 2.00000 8 -11.6309 2.00000 9 -10.5576 2.00000 10 -9.7427 2.00000 11 -9.4540 2.00000 12 -9.2978 2.00000 13 -9.0096 2.00000 14 -8.6155 2.00000 15 -8.4613 2.00000 16 -8.1809 2.00000 17 -7.9305 2.00000 18 -7.6425 2.00000 19 -7.1568 2.00000 20 -6.8200 2.00000 21 -6.7167 2.00000 22 -6.5506 2.00000 23 -6.4654 2.00001 24 -6.1543 2.02367 25 -5.9333 1.96212 26 -0.0635 0.00000 27 0.1363 0.00000 28 0.5197 0.00000 29 0.6246 0.00000 30 0.8689 0.00000 31 1.0169 0.00000 32 1.0731 0.00000 33 1.4240 0.00000 34 1.5863 0.00000 35 1.6862 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2199 2.00000 2 -24.0126 2.00000 3 -23.6768 2.00000 4 -23.3416 2.00000 5 -14.0853 2.00000 6 -13.3781 2.00000 7 -12.6592 2.00000 8 -11.6310 2.00000 9 -10.5600 2.00000 10 -9.7426 2.00000 11 -9.4540 2.00000 12 -9.2964 2.00000 13 -9.0091 2.00000 14 -8.6157 2.00000 15 -8.4606 2.00000 16 -8.1802 2.00000 17 -7.9284 2.00000 18 -7.6441 2.00000 19 -7.1586 2.00000 20 -6.8181 2.00000 21 -6.7159 2.00000 22 -6.5466 2.00000 23 -6.4693 2.00001 24 -6.1545 2.02360 25 -5.9379 1.97487 26 -0.0309 0.00000 27 0.1393 0.00000 28 0.5214 0.00000 29 0.6080 0.00000 30 0.7521 0.00000 31 1.0020 0.00000 32 1.2040 0.00000 33 1.4385 0.00000 34 1.5673 0.00000 35 1.6725 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2200 2.00000 2 -24.0125 2.00000 3 -23.6768 2.00000 4 -23.3416 2.00000 5 -14.0848 2.00000 6 -13.3782 2.00000 7 -12.6603 2.00000 8 -11.6307 2.00000 9 -10.5569 2.00000 10 -9.7421 2.00000 11 -9.4561 2.00000 12 -9.2974 2.00000 13 -9.0087 2.00000 14 -8.6155 2.00000 15 -8.4610 2.00000 16 -8.1802 2.00000 17 -7.9307 2.00000 18 -7.6424 2.00000 19 -7.1589 2.00000 20 -6.8204 2.00000 21 -6.7166 2.00000 22 -6.5497 2.00000 23 -6.4679 2.00001 24 -6.1471 2.02619 25 -5.9386 1.97657 26 -0.0188 0.00000 27 0.1675 0.00000 28 0.5699 0.00000 29 0.6891 0.00000 30 0.8217 0.00000 31 0.9718 0.00000 32 1.1628 0.00000 33 1.3141 0.00000 34 1.5022 0.00000 35 1.5961 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2200 2.00000 2 -24.0124 2.00000 3 -23.6768 2.00000 4 -23.3417 2.00000 5 -14.0849 2.00000 6 -13.3780 2.00000 7 -12.6604 2.00000 8 -11.6311 2.00000 9 -10.5571 2.00000 10 -9.7429 2.00000 11 -9.4542 2.00000 12 -9.2984 2.00000 13 -9.0084 2.00000 14 -8.6147 2.00000 15 -8.4613 2.00000 16 -8.1816 2.00000 17 -7.9310 2.00000 18 -7.6423 2.00000 19 -7.1581 2.00000 20 -6.8176 2.00000 21 -6.7164 2.00000 22 -6.5498 2.00000 23 -6.4674 2.00001 24 -6.1548 2.02350 25 -5.9331 1.96157 26 -0.0350 0.00000 27 0.1793 0.00000 28 0.5508 0.00000 29 0.6558 0.00000 30 0.8201 0.00000 31 1.0297 0.00000 32 1.1267 0.00000 33 1.2616 0.00000 34 1.5174 0.00000 35 1.6610 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2199 2.00000 2 -24.0124 2.00000 3 -23.6768 2.00000 4 -23.3417 2.00000 5 -14.0853 2.00000 6 -13.3782 2.00000 7 -12.6593 2.00000 8 -11.6308 2.00000 9 -10.5593 2.00000 10 -9.7421 2.00000 11 -9.4560 2.00000 12 -9.2961 2.00000 13 -9.0082 2.00000 14 -8.6155 2.00000 15 -8.4602 2.00000 16 -8.1793 2.00000 17 -7.9285 2.00000 18 -7.6442 2.00000 19 -7.1606 2.00000 20 -6.8187 2.00000 21 -6.7160 2.00000 22 -6.5462 2.00000 23 -6.4719 2.00001 24 -6.1471 2.02619 25 -5.9432 1.98817 26 -0.0040 0.00000 27 0.1888 0.00000 28 0.5891 0.00000 29 0.6572 0.00000 30 0.7837 0.00000 31 0.9896 0.00000 32 1.2167 0.00000 33 1.3072 0.00000 34 1.4499 0.00000 35 1.6353 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2195 2.00000 2 -24.0121 2.00000 3 -23.6765 2.00000 4 -23.3412 2.00000 5 -14.0848 2.00000 6 -13.3778 2.00000 7 -12.6602 2.00000 8 -11.6306 2.00000 9 -10.5563 2.00000 10 -9.7421 2.00000 11 -9.4560 2.00000 12 -9.2978 2.00000 13 -9.0073 2.00000 14 -8.6142 2.00000 15 -8.4606 2.00000 16 -8.1803 2.00000 17 -7.9308 2.00000 18 -7.6416 2.00000 19 -7.1595 2.00000 20 -6.8175 2.00000 21 -6.7158 2.00000 22 -6.5488 2.00000 23 -6.4695 2.00001 24 -6.1466 2.02637 25 -5.9380 1.97509 26 0.0124 0.00000 27 0.2056 0.00000 28 0.5487 0.00000 29 0.6777 0.00000 30 0.9191 0.00000 31 1.0888 0.00000 32 1.1287 0.00000 33 1.2986 0.00000 34 1.3798 0.00000 35 1.5678 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 13.680 -16.761 -0.035 -0.015 0.005 0.044 0.019 -0.006 -16.761 20.567 0.045 0.019 -0.007 -0.057 -0.024 0.008 -0.035 0.045 -10.247 0.025 -0.045 12.657 -0.033 0.061 -0.015 0.019 0.025 -10.258 0.069 -0.033 12.672 -0.092 0.005 -0.007 -0.045 0.069 -10.330 0.061 -0.092 12.768 0.044 -0.057 12.657 -0.033 0.061 -15.553 0.044 -0.081 0.019 -0.024 -0.033 12.672 -0.092 0.044 -15.573 0.123 -0.006 0.008 0.061 -0.092 12.768 -0.081 0.123 -15.702 total augmentation occupancy for first ion, spin component: 1 3.024 0.580 0.122 0.052 -0.018 0.049 0.021 -0.007 0.580 0.140 0.114 0.049 -0.016 0.022 0.010 -0.003 0.122 0.114 2.279 -0.048 0.091 0.284 -0.033 0.062 0.052 0.049 -0.048 2.313 -0.139 -0.033 0.302 -0.094 -0.018 -0.016 0.091 -0.139 2.448 0.062 -0.094 0.398 0.049 0.022 0.284 -0.033 0.062 0.040 -0.010 0.018 0.021 0.010 -0.033 0.302 -0.094 -0.010 0.046 -0.027 -0.007 -0.003 0.062 -0.094 0.398 0.018 -0.027 0.073 ------------------------ 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 -24.46522 896.27626 -16.11405 0.10810 -155.94471 -602.06213 Hartree 727.27287 1333.03458 764.92847 -35.43037 -91.71146 -430.82962 E(xc) -204.25866 -203.54674 -204.42299 0.18865 -0.16821 -0.30729 Local -1282.42510 -2782.70500 -1341.67673 48.37173 240.45452 1019.62276 n-local 16.78189 16.63028 16.31862 0.26954 -0.24053 -0.36615 augment 7.22055 6.43262 8.08261 -0.80016 0.35907 0.49131 Kinetic 749.59486 723.50287 762.55416 -12.72995 7.49793 13.34578 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7457495 -2.8420642 -2.7968573 -0.0224642 0.2466029 -0.1053333 in kB -4.3991776 -4.5534908 -4.4810614 -0.0359916 0.3951015 -0.1687626 external PRESSURE = -4.4779099 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 ----------------------------------------------------------------------------------------------- -.420E+02 0.164E+03 0.512E+02 0.442E+02 -.179E+03 -.574E+02 -.204E+01 0.145E+02 0.617E+01 -.615E-04 -.226E-03 0.582E-03 -.129E+02 -.415E+02 0.127E+03 -.352E+01 0.374E+02 -.138E+03 0.164E+02 0.431E+01 0.105E+02 0.990E-03 0.454E-03 0.160E-04 0.171E+02 0.668E+02 -.162E+03 -.637E+01 -.711E+02 0.178E+03 -.108E+02 0.448E+01 -.158E+02 0.688E-04 -.657E-03 0.323E-03 0.105E+03 -.143E+03 0.527E+02 -.134E+03 0.139E+03 -.755E+02 0.290E+02 0.453E+01 0.228E+02 -.644E-03 0.652E-03 -.123E-03 0.970E+02 0.144E+03 -.203E+01 -.998E+02 -.147E+03 0.172E+01 0.270E+01 0.217E+01 0.208E+00 -.105E-02 -.292E-03 0.107E-02 -.157E+03 0.613E+02 0.313E+02 0.161E+03 -.620E+02 -.314E+02 -.399E+01 0.647E+00 0.174E+00 0.134E-02 -.109E-03 -.481E-05 0.867E+02 -.482E+02 -.141E+03 -.885E+02 0.500E+02 0.143E+03 0.183E+01 -.185E+01 -.247E+01 -.397E-04 0.409E-03 -.459E-03 -.481E+02 -.141E+03 0.467E+02 0.483E+02 0.145E+03 -.469E+02 -.399E+00 -.327E+01 0.172E+00 0.137E-03 0.931E-03 -.661E-04 0.445E+01 0.451E+02 -.228E+02 -.419E+01 -.479E+02 0.243E+02 -.262E+00 0.276E+01 -.154E+01 -.849E-04 -.100E-03 0.944E-04 0.441E+02 0.167E+02 0.266E+02 -.467E+02 -.167E+02 -.285E+02 0.252E+01 -.212E-01 0.191E+01 -.976E-04 -.600E-04 0.969E-04 -.300E+02 0.281E+02 0.356E+02 0.313E+02 -.299E+02 -.381E+02 -.129E+01 0.171E+01 0.242E+01 0.108E-03 -.962E-04 -.639E-04 -.443E+02 -.204E+00 -.271E+02 0.464E+02 0.809E+00 0.295E+02 -.210E+01 -.602E+00 -.227E+01 0.117E-03 -.197E-04 0.771E-04 0.489E+02 -.528E+00 -.181E+02 -.521E+02 0.151E+00 0.185E+02 0.319E+01 0.324E+00 -.328E+00 -.680E-04 0.812E-05 0.106E-04 -.937E+01 -.191E+02 -.452E+02 0.108E+02 0.201E+02 0.478E+02 -.141E+01 -.103E+01 -.265E+01 0.830E-05 0.644E-04 0.588E-04 0.237E+02 -.291E+02 0.221E+02 -.264E+02 0.305E+02 -.230E+02 0.266E+01 -.137E+01 0.937E+00 0.536E-05 0.100E-03 -.435E-05 -.305E+02 -.192E+02 0.281E+02 0.328E+02 0.198E+02 -.301E+02 -.227E+01 -.640E+00 0.204E+01 0.111E-04 0.842E-04 -.428E-04 -.208E+02 -.285E+02 -.250E+02 0.216E+02 0.295E+02 0.277E+02 -.773E+00 -.109E+01 -.272E+01 -.391E-05 0.105E-03 0.561E-04 -.589E+02 -.758E+02 0.175E+01 0.654E+02 0.812E+02 -.231E+01 -.640E+01 -.541E+01 0.614E+00 -.522E-03 -.289E-03 0.616E-04 ----------------------------------------------------------------------------------------------- -.266E+02 -.201E+02 -.201E+02 0.853E-13 -.853E-13 -.600E-13 0.266E+02 0.201E+02 0.201E+02 0.215E-03 0.957E-03 0.168E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.61876 2.57129 4.91204 0.074880 0.045065 -0.049587 5.28840 4.88017 3.68675 0.027267 0.154578 -0.042950 3.16448 3.59248 6.95142 -0.039682 0.197207 0.132370 2.65393 6.11696 6.02283 -0.119454 0.011934 -0.005328 3.28010 2.39813 5.83965 -0.022720 -0.171923 -0.103129 5.84532 3.46287 4.29470 -0.034219 -0.086096 0.025850 2.48417 5.06016 7.28113 0.053471 -0.063195 -0.075206 5.55782 6.50636 3.59878 -0.157236 -0.048439 -0.015497 3.40340 1.10209 6.56019 0.004469 0.029459 0.011866 2.08929 2.41050 4.94594 -0.029542 0.007284 -0.005970 6.44007 2.67914 3.18843 0.045149 -0.062454 -0.055560 6.83582 3.75426 5.36644 0.037585 0.003271 0.060299 1.01949 4.90013 7.43623 -0.059267 -0.052942 0.032225 3.15080 5.55244 8.51542 0.013965 0.049328 0.018105 4.29459 7.16418 3.15561 0.026879 -0.017998 -0.005716 6.64846 6.80953 2.62741 0.020154 -0.004165 0.033474 5.92234 7.03852 4.95140 0.023268 -0.008437 -0.010038 3.40364 6.72597 5.97621 0.135033 0.017521 0.054794 ----------------------------------------------------------------------------------- total drift: 0.002887 -0.005805 -0.004429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4008470578 eV energy without entropy= -90.4190792925 energy(sigma->0) = -90.40692447 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.982 0.005 4.220 2 1.235 2.972 0.005 4.212 3 1.237 2.973 0.005 4.215 4 1.243 2.951 0.010 4.204 5 0.671 0.961 0.312 1.944 6 0.671 0.962 0.312 1.945 7 0.675 0.961 0.299 1.935 8 0.687 0.977 0.202 1.866 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.506 User time (sec): 159.266 System time (sec): 1.240 Elapsed time (sec): 160.755 Maximum memory used (kb): 892548. Average memory used (kb): N/A Minor page faults: 174746 Major page faults: 0 Voluntary context switches: 3725