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 05:15:40 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 0.463 0.255 0.491- 6 1.64 5 1.64 2 0.529 0.487 0.369- 6 1.64 8 1.65 3 0.318 0.361 0.693- 5 1.64 7 1.65 4 0.267 0.614 0.602- 18 0.97 7 1.65 5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.586 0.345 0.430- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.250 0.507 0.727- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.552 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.339 0.111 0.656- 5 1.49 10 0.209 0.241 0.493- 5 1.49 11 0.646 0.267 0.319- 6 1.49 12 0.684 0.374 0.538- 6 1.49 13 0.103 0.491 0.742- 7 1.49 14 0.317 0.556 0.851- 7 1.49 15 0.426 0.715 0.318- 8 1.49 16 0.661 0.681 0.264- 8 1.49 17 0.591 0.702 0.496- 8 1.50 18 0.340 0.677 0.599- 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) 0.463499260 0.254822990 0.491005300 0.528714870 0.486969630 0.369489330 0.318360830 0.360712080 0.692975420 0.266900670 0.613941900 0.601959200 0.328354740 0.239649170 0.582498540 0.585630120 0.345034990 0.429655340 0.250144920 0.506975300 0.726907710 0.552434350 0.649831560 0.361212830 0.338561200 0.110914570 0.656063630 0.209185070 0.241424040 0.492818400 0.645821750 0.266648690 0.318658850 0.684101540 0.373892230 0.538192030 0.103279030 0.490999150 0.742371510 0.317084150 0.556158970 0.850551170 0.425929960 0.714722000 0.317782120 0.661225040 0.680991340 0.263828610 0.590524820 0.702304960 0.496424640 0.340333800 0.676524350 0.598663490 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) 0.46349926 0.25482299 0.49100530 0.52871487 0.48696963 0.36948933 0.31836083 0.36071208 0.69297542 0.26690067 0.61394190 0.60195920 0.32835474 0.23964917 0.58249854 0.58563012 0.34503499 0.42965534 0.25014492 0.50697530 0.72690771 0.55243435 0.64983156 0.36121283 0.33856120 0.11091457 0.65606363 0.20918507 0.24142404 0.49281840 0.64582175 0.26664869 0.31865885 0.68410154 0.37389223 0.53819203 0.10327903 0.49099915 0.74237151 0.31708415 0.55615897 0.85055117 0.42592996 0.71472200 0.31778212 0.66122504 0.68099134 0.26382861 0.59052482 0.70230496 0.49642464 0.34033380 0.67652435 0.59866349 position of ions in cartesian coordinates (Angst): 4.63499260 2.54822990 4.91005300 5.28714870 4.86969630 3.69489330 3.18360830 3.60712080 6.92975420 2.66900670 6.13941900 6.01959200 3.28354740 2.39649170 5.82498540 5.85630120 3.45034990 4.29655340 2.50144920 5.06975300 7.26907710 5.52434350 6.49831560 3.61212830 3.38561200 1.10914570 6.56063630 2.09185070 2.41424040 4.92818400 6.45821750 2.66648690 3.18658850 6.84101540 3.73892230 5.38192030 1.03279030 4.90999150 7.42371510 3.17084150 5.56158970 8.50551170 4.25929960 7.14722000 3.17782120 6.61225040 6.80991340 2.63828610 5.90524820 7.02304960 4.96424640 3.40333800 6.76524350 5.98663490 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4066 (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) : 0.3667667E+03 (-0.1429557E+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 = 857.76631214 -Hartree energ DENC = -2652.34731296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82573253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00372515 eigenvalues EBANDS = -271.20661365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.76666119 eV energy without entropy = 366.76293604 energy(sigma->0) = 366.76541948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3649865E+03 (-0.3536782E+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 = 857.76631214 -Hartree energ DENC = -2652.34731296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82573253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00973821 eigenvalues EBANDS = -636.19909551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.78019240 eV energy without entropy = 1.77045419 energy(sigma->0) = 1.77694633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9755083E+02 (-0.9721505E+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 = 857.76631214 -Hartree energ DENC = -2652.34731296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82573253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02018076 eigenvalues EBANDS = -733.76036628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.77063582 eV energy without entropy = -95.79081658 energy(sigma->0) = -95.77736274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4464383E+01 (-0.4454141E+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 = 857.76631214 -Hartree energ DENC = -2652.34731296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82573253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02662101 eigenvalues EBANDS = -738.23118976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23501905 eV energy without entropy = -100.26164006 energy(sigma->0) = -100.24389272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8685055E-01 (-0.8682219E-01) number of electron 50.0000032 magnetization augmentation part 2.6734855 magnetization Broyden mixing: rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01 rms(prec ) = 0.27329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2652.34731296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82573253 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02623125 eigenvalues EBANDS = -738.31765055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32186960 eV energy without entropy = -100.34810086 energy(sigma->0) = -100.33061335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8649113E+01 (-0.3105572E+01) number of electron 50.0000029 magnetization augmentation part 2.1101718 magnetization Broyden mixing: rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01 rms(prec ) = 0.13034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 1.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2755.57184699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60048066 PAW double counting = 3102.09472278 -3040.51149100 entropy T*S EENTRO = 0.02310346 eigenvalues EBANDS = -631.70918868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67275644 eV energy without entropy = -91.69585990 energy(sigma->0) = -91.68045759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8127093E+00 (-0.1839912E+00) number of electron 50.0000028 magnetization augmentation part 2.0219454 magnetization Broyden mixing: rms(total) = 0.48446E+00 rms(broyden)= 0.48439E+00 rms(prec ) = 0.59097E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2565 1.1461 1.3670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2781.79679447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68986826 PAW double counting = 4726.52301235 -4665.04938710 entropy T*S EENTRO = 0.02165770 eigenvalues EBANDS = -606.64986717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86004710 eV energy without entropy = -90.88170479 energy(sigma->0) = -90.86726633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3808855E+00 (-0.5513752E-01) number of electron 50.0000029 magnetization augmentation part 2.0457153 magnetization Broyden mixing: rms(total) = 0.17002E+00 rms(broyden)= 0.17001E+00 rms(prec ) = 0.23120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2021 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2796.55079139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91286111 PAW double counting = 5428.60126500 -5367.12719925 entropy T*S EENTRO = 0.02074622 eigenvalues EBANDS = -592.73750666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47916162 eV energy without entropy = -90.49990784 energy(sigma->0) = -90.48607702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8721652E-01 (-0.1374676E-01) number of electron 50.0000029 magnetization augmentation part 2.0490607 magnetization Broyden mixing: rms(total) = 0.42984E-01 rms(broyden)= 0.42961E-01 rms(prec ) = 0.85452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5335 2.3948 1.1053 1.1053 1.5287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2812.67535282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95606235 PAW double counting = 5741.20892448 -5679.79117674 entropy T*S EENTRO = 0.02033216 eigenvalues EBANDS = -577.51219787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39194509 eV energy without entropy = -90.41227726 energy(sigma->0) = -90.39872248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5443049E-02 (-0.5029255E-02) number of electron 50.0000029 magnetization augmentation part 2.0380224 magnetization Broyden mixing: rms(total) = 0.33162E-01 rms(broyden)= 0.33148E-01 rms(prec ) = 0.55062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 2.2559 2.2559 0.9223 1.1241 1.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2821.61588344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33526394 PAW double counting = 5778.74712436 -5717.34462711 entropy T*S EENTRO = 0.01995069 eigenvalues EBANDS = -568.92979382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38650204 eV energy without entropy = -90.40645274 energy(sigma->0) = -90.39315227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3576731E-02 (-0.7929712E-03) number of electron 50.0000029 magnetization augmentation part 2.0410428 magnetization Broyden mixing: rms(total) = 0.12596E-01 rms(broyden)= 0.12594E-01 rms(prec ) = 0.31800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 2.6654 1.9806 1.0409 1.1510 1.2211 1.2211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2822.12803706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25999636 PAW double counting = 5722.38793892 -5660.95042485 entropy T*S EENTRO = 0.01991675 eigenvalues EBANDS = -568.38093224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39007878 eV energy without entropy = -90.40999553 energy(sigma->0) = -90.39671769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3133078E-02 (-0.7346617E-03) number of electron 50.0000029 magnetization augmentation part 2.0451108 magnetization Broyden mixing: rms(total) = 0.13874E-01 rms(broyden)= 0.13864E-01 rms(prec ) = 0.24220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 2.6301 2.6301 0.9660 1.1379 1.1379 1.0461 1.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2824.65426559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33702712 PAW double counting = 5723.41333048 -5661.96365098 entropy T*S EENTRO = 0.01968069 eigenvalues EBANDS = -565.94679690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39321185 eV energy without entropy = -90.41289254 energy(sigma->0) = -90.39977208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2464405E-02 (-0.2017524E-03) number of electron 50.0000029 magnetization augmentation part 2.0431201 magnetization Broyden mixing: rms(total) = 0.82213E-02 rms(broyden)= 0.82191E-02 rms(prec ) = 0.15393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6388 3.3173 2.5203 2.0400 0.9309 1.0865 1.0865 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2825.60921272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33048800 PAW double counting = 5706.54404718 -5645.09259706 entropy T*S EENTRO = 0.01965051 eigenvalues EBANDS = -564.98951550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39567626 eV energy without entropy = -90.41532677 energy(sigma->0) = -90.40222643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3218578E-02 (-0.1469709E-03) number of electron 50.0000029 magnetization augmentation part 2.0416893 magnetization Broyden mixing: rms(total) = 0.71806E-02 rms(broyden)= 0.71779E-02 rms(prec ) = 0.10535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6952 4.2743 2.4297 2.4297 1.1509 1.1509 1.0624 0.8870 0.9358 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.15135504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37216220 PAW double counting = 5717.64734018 -5656.19620744 entropy T*S EENTRO = 0.01952512 eigenvalues EBANDS = -563.49182318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39889484 eV energy without entropy = -90.41841995 energy(sigma->0) = -90.40540321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1860428E-02 (-0.3277258E-04) number of electron 50.0000029 magnetization augmentation part 2.0408362 magnetization Broyden mixing: rms(total) = 0.55563E-02 rms(broyden)= 0.55555E-02 rms(prec ) = 0.78970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7709 5.1000 2.6694 2.3736 1.0561 1.0561 1.4160 1.0784 1.0784 0.9403 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.64971417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38461947 PAW double counting = 5720.39132730 -5658.94228348 entropy T*S EENTRO = 0.01947607 eigenvalues EBANDS = -563.00564380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40075526 eV energy without entropy = -90.42023134 energy(sigma->0) = -90.40724729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1499187E-02 (-0.1127518E-03) number of electron 50.0000029 magnetization augmentation part 2.0432696 magnetization Broyden mixing: rms(total) = 0.40797E-02 rms(broyden)= 0.40737E-02 rms(prec ) = 0.55919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8340 5.8725 2.8110 2.5840 1.7609 1.0174 1.0174 1.1299 1.1299 1.0058 0.9813 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.50781903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36482692 PAW double counting = 5712.94863513 -5651.49442687 entropy T*S EENTRO = 0.01948813 eigenvalues EBANDS = -563.13442207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40225445 eV energy without entropy = -90.42174258 energy(sigma->0) = -90.40875049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.7210169E-03 (-0.1549659E-04) number of electron 50.0000029 magnetization augmentation part 2.0430158 magnetization Broyden mixing: rms(total) = 0.29322E-02 rms(broyden)= 0.29320E-02 rms(prec ) = 0.36658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8280 6.2012 2.9352 2.3552 2.1557 1.0355 1.0355 1.1669 1.1669 0.9999 0.9999 0.9420 0.9420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.60033226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36648301 PAW double counting = 5715.56080902 -5654.10804222 entropy T*S EENTRO = 0.01949923 eigenvalues EBANDS = -563.04285560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40297547 eV energy without entropy = -90.42247470 energy(sigma->0) = -90.40947521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3151542E-03 (-0.9228635E-05) number of electron 50.0000029 magnetization augmentation part 2.0428313 magnetization Broyden mixing: rms(total) = 0.11760E-02 rms(broyden)= 0.11749E-02 rms(prec ) = 0.15867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9414 7.0250 3.4959 2.5024 2.3082 1.6031 1.0567 1.0567 1.1762 1.1762 1.0274 1.0274 0.8917 0.8917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.54592572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36245942 PAW double counting = 5716.22287281 -5654.76961598 entropy T*S EENTRO = 0.01947865 eigenvalues EBANDS = -563.09402314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40329062 eV energy without entropy = -90.42276928 energy(sigma->0) = -90.40978351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1784563E-03 (-0.5242154E-05) number of electron 50.0000029 magnetization augmentation part 2.0422813 magnetization Broyden mixing: rms(total) = 0.77268E-03 rms(broyden)= 0.77144E-03 rms(prec ) = 0.99332E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9267 7.2853 3.9872 2.6229 2.2077 1.5845 1.0597 1.0597 1.1470 1.1470 1.1137 1.1137 0.9703 0.8719 0.8030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.59993009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36605695 PAW double counting = 5719.03790737 -5657.58558091 entropy T*S EENTRO = 0.01946564 eigenvalues EBANDS = -563.04285137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40346908 eV energy without entropy = -90.42293471 energy(sigma->0) = -90.40995762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2856137E-04 (-0.4843815E-06) number of electron 50.0000029 magnetization augmentation part 2.0423161 magnetization Broyden mixing: rms(total) = 0.63413E-03 rms(broyden)= 0.63405E-03 rms(prec ) = 0.79725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9350 7.4947 4.0351 2.5265 2.1970 1.9528 1.0744 1.0744 1.2511 1.2511 1.2518 1.2518 1.0672 0.9150 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.58628169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36524505 PAW double counting = 5718.40602242 -5656.95356772 entropy T*S EENTRO = 0.01947912 eigenvalues EBANDS = -563.05585816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40349764 eV energy without entropy = -90.42297676 energy(sigma->0) = -90.40999068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5067868E-04 (-0.1020071E-05) number of electron 50.0000029 magnetization augmentation part 2.0423882 magnetization Broyden mixing: rms(total) = 0.38808E-03 rms(broyden)= 0.38789E-03 rms(prec ) = 0.49863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9522 7.6651 4.3763 2.7679 2.7679 2.1333 1.5512 1.0653 1.0653 1.0481 1.0481 1.0987 1.0987 0.9032 0.9032 0.8949 0.8481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.57051913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36480119 PAW double counting = 5717.11386595 -5655.66130246 entropy T*S EENTRO = 0.01949086 eigenvalues EBANDS = -563.07134807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40354832 eV energy without entropy = -90.42303918 energy(sigma->0) = -90.41004527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8463939E-05 (-0.4858042E-06) number of electron 50.0000029 magnetization augmentation part 2.0423882 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.76631214 -Hartree energ DENC = -2827.56369033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36447599 PAW double counting = 5716.96954276 -5655.51684992 entropy T*S EENTRO = 0.01948090 eigenvalues EBANDS = -563.07797951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40355678 eV energy without entropy = -90.42303769 energy(sigma->0) = -90.41005042 -------------------------------------------------------------------------------------------------------- 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 -79.6893 2 -79.6882 3 -79.6200 4 -79.6387 5 -93.0917 6 -93.1157 7 -92.9754 8 -92.8392 9 -39.6478 10 -39.6200 11 -39.6329 12 -39.6328 13 -39.5621 14 -39.6377 15 -39.8099 16 -39.7773 17 -39.8345 18 -44.0426 E-fermi : -5.7899 XC(G=0): -2.6678 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2046 2.00000 2 -24.0072 2.00000 3 -23.6637 2.00000 4 -23.3352 2.00000 5 -14.0835 2.00000 6 -13.3697 2.00000 7 -12.6583 2.00000 8 -11.6153 2.00000 9 -10.5530 2.00000 10 -9.7469 2.00000 11 -9.4475 2.00000 12 -9.2851 2.00000 13 -9.0008 2.00000 14 -8.5997 2.00000 15 -8.4600 2.00000 16 -8.1868 2.00000 17 -7.9235 2.00000 18 -7.6376 2.00000 19 -7.1341 2.00000 20 -6.8256 2.00000 21 -6.6982 2.00000 22 -6.5336 2.00000 23 -6.4634 2.00002 24 -6.1474 2.02984 25 -5.9450 1.96693 26 -0.0642 0.00000 27 0.0828 0.00000 28 0.5311 0.00000 29 0.6055 0.00000 30 0.7115 0.00000 31 1.1289 0.00000 32 1.3978 0.00000 33 1.5090 0.00000 34 1.5378 0.00000 35 1.7126 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2052 2.00000 2 -24.0077 2.00000 3 -23.6642 2.00000 4 -23.3357 2.00000 5 -14.0837 2.00000 6 -13.3701 2.00000 7 -12.6588 2.00000 8 -11.6157 2.00000 9 -10.5526 2.00000 10 -9.7468 2.00000 11 -9.4501 2.00000 12 -9.2855 2.00000 13 -9.0005 2.00000 14 -8.6003 2.00000 15 -8.4600 2.00000 16 -8.1862 2.00000 17 -7.9243 2.00000 18 -7.6383 2.00000 19 -7.1367 2.00000 20 -6.8269 2.00000 21 -6.6992 2.00000 22 -6.5336 2.00000 23 -6.4668 2.00002 24 -6.1410 2.03243 25 -5.9513 1.98350 26 -0.0089 0.00000 27 0.1395 0.00000 28 0.5424 0.00000 29 0.6464 0.00000 30 0.7607 0.00000 31 0.8835 0.00000 32 1.2697 0.00000 33 1.4269 0.00000 34 1.6322 0.00000 35 1.7146 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 ----------------------------------------------------------------------------------------------- -.432E+02 0.167E+03 0.503E+02 0.457E+02 -.182E+03 -.563E+02 -.251E+01 0.150E+02 0.588E+01 0.473E-04 -.723E-04 0.540E-03 -.146E+02 -.402E+02 0.127E+03 -.132E+01 0.357E+02 -.138E+03 0.159E+02 0.451E+01 0.103E+02 0.107E-02 0.468E-03 0.295E-03 0.166E+02 0.657E+02 -.160E+03 -.531E+01 -.700E+02 0.175E+03 -.113E+02 0.436E+01 -.153E+02 0.719E-04 -.637E-03 0.253E-03 0.105E+03 -.142E+03 0.516E+02 -.134E+03 0.137E+03 -.747E+02 0.286E+02 0.508E+01 0.231E+02 -.765E-03 0.621E-03 -.213E-03 0.995E+02 0.143E+03 -.206E+01 -.102E+03 -.145E+03 0.183E+01 0.263E+01 0.240E+01 0.227E+00 -.101E-02 -.268E-03 0.103E-02 -.158E+03 0.600E+02 0.323E+02 0.162E+03 -.608E+02 -.322E+02 -.381E+01 0.817E+00 -.103E-01 0.131E-02 -.834E-04 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3.28355 2.39649 5.82499 -0.011243 -0.003323 0.000823 5.85630 3.45035 4.29655 0.002315 -0.014924 0.010623 2.50145 5.06975 7.26908 0.003469 0.013457 -0.046998 5.52434 6.49832 3.61213 0.061072 -0.037374 0.018296 3.38561 1.10915 6.56064 0.007522 -0.000094 0.014313 2.09185 2.41424 4.92818 0.018589 0.018501 0.009174 6.45822 2.66649 3.18659 0.008751 0.015122 0.012145 6.84102 3.73892 5.38192 -0.013155 0.001389 -0.031697 1.03279 4.90999 7.42372 0.008226 -0.056842 0.028965 3.17084 5.56159 8.50551 -0.012999 0.020649 -0.015837 4.25930 7.14722 3.17782 -0.050570 0.003536 -0.017553 6.61225 6.80991 2.63829 -0.009820 0.018869 0.030409 5.90525 7.02305 4.96425 -0.016057 0.010270 -0.020495 3.40334 6.76524 5.98663 0.198900 0.065136 0.063829 ----------------------------------------------------------------------------------- total drift: 0.028931 -0.017198 0.005162 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4035567827 eV energy without entropy= -90.4230376863 energy(sigma->0) = -90.41005042 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.981 0.005 4.219 2 1.234 2.972 0.005 4.212 3 1.237 2.971 0.005 4.213 4 1.243 2.952 0.010 4.205 5 0.671 0.958 0.308 1.936 6 0.670 0.957 0.309 1.935 7 0.674 0.959 0.298 1.932 8 0.687 0.979 0.204 1.870 9 0.152 0.001 0.000 0.153 10 0.152 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 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 160.705 User time (sec): 159.893 System time (sec): 0.812 Elapsed time (sec): 160.795 Maximum memory used (kb): 884956. Average memory used (kb): N/A Minor page faults: 172208 Major page faults: 0 Voluntary context switches: 2074