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 08:18:54 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 0.474 0.239 0.494- 6 1.64 5 1.64 2 0.579 0.487 0.501- 6 1.64 8 1.64 3 0.278 0.353 0.643- 5 1.64 7 1.64 4 0.329 0.578 0.505- 7 1.66 8 1.75 5 0.326 0.218 0.563- 9 1.49 10 1.50 3 1.64 1 1.64 6 0.607 0.330 0.466- 12 1.49 11 1.50 2 1.64 1 1.64 7 0.282 0.517 0.652- 14 1.47 13 1.48 3 1.64 4 1.66 8 0.490 0.616 0.451- 16 1.48 17 1.52 2 1.64 4 1.75 9 0.338 0.110 0.665- 5 1.49 10 0.229 0.183 0.456- 5 1.50 11 0.646 0.321 0.322- 6 1.50 12 0.715 0.282 0.556- 6 1.49 13 0.147 0.550 0.705- 7 1.48 14 0.383 0.571 0.744- 7 1.47 15 0.390 0.805 0.520- 16 0.476 0.629 0.304- 8 1.48 17 0.595 0.720 0.487- 8 1.52 18 0.326 0.764 0.496- 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) 0.473598400 0.238669790 0.493958330 0.578856870 0.487148390 0.501069950 0.278489620 0.352882910 0.642576860 0.328600350 0.578017740 0.505176770 0.326498820 0.217912970 0.563485340 0.607034050 0.329796100 0.466161090 0.281844170 0.516790270 0.652171460 0.490382180 0.616256180 0.451159090 0.337717290 0.110351070 0.665448600 0.229038680 0.182709070 0.455641690 0.646151150 0.321118350 0.321829560 0.714890270 0.281585470 0.556344110 0.147271320 0.550204510 0.704789320 0.383359350 0.571385270 0.743561500 0.389547980 0.804579440 0.519843610 0.475629920 0.628857740 0.304322840 0.594788980 0.720446430 0.487021530 0.326386580 0.763806340 0.496496590 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) 0.47359840 0.23866979 0.49395833 0.57885687 0.48714839 0.50106995 0.27848962 0.35288291 0.64257686 0.32860035 0.57801774 0.50517677 0.32649882 0.21791297 0.56348534 0.60703405 0.32979610 0.46616109 0.28184417 0.51679027 0.65217146 0.49038218 0.61625618 0.45115909 0.33771729 0.11035107 0.66544860 0.22903868 0.18270907 0.45564169 0.64615115 0.32111835 0.32182956 0.71489027 0.28158547 0.55634411 0.14727132 0.55020451 0.70478932 0.38335935 0.57138527 0.74356150 0.38954798 0.80457944 0.51984361 0.47562992 0.62885774 0.30432284 0.59478898 0.72044643 0.48702153 0.32638658 0.76380634 0.49649659 position of ions in cartesian coordinates (Angst): 4.73598400 2.38669790 4.93958330 5.78856870 4.87148390 5.01069950 2.78489620 3.52882910 6.42576860 3.28600350 5.78017740 5.05176770 3.26498820 2.17912970 5.63485340 6.07034050 3.29796100 4.66161090 2.81844170 5.16790270 6.52171460 4.90382180 6.16256180 4.51159090 3.37717290 1.10351070 6.65448600 2.29038680 1.82709070 4.55641690 6.46151150 3.21118350 3.21829560 7.14890270 2.81585470 5.56344110 1.47271320 5.50204510 7.04789320 3.83359350 5.71385270 7.43561500 3.89547980 8.04579440 5.19843610 4.75629920 6.28857740 3.04322840 5.94788980 7.20446430 4.87021530 3.26386580 7.63806340 4.96496590 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4065 (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 : 632 total energy-change (2. order) : 0.3735545E+03 (-0.1431625E+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 = 1161.96772320 -Hartree energ DENC = -2954.55058952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49120646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00536838 eigenvalues EBANDS = -267.07327633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.55451342 eV energy without entropy = 373.55988180 energy(sigma->0) = 373.55630288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3685587E+03 (-0.3560885E+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 = 1161.96772320 -Hartree energ DENC = -2954.55058952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49120646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00398314 eigenvalues EBANDS = -635.64136973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.99577154 eV energy without entropy = 4.99178840 energy(sigma->0) = 4.99444383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001282E+03 (-0.9974179E+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 = 1161.96772320 -Hartree energ DENC = -2954.55058952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49120646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01829732 eigenvalues EBANDS = -735.78391222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.13245677 eV energy without entropy = -95.15075409 energy(sigma->0) = -95.13855588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4721700E+01 (-0.4706604E+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 = 1161.96772320 -Hartree energ DENC = -2954.55058952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49120646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02670334 eigenvalues EBANDS = -740.51401793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.85415646 eV energy without entropy = -99.88085980 energy(sigma->0) = -99.86305757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9800241E-01 (-0.9795726E-01) number of electron 49.9999996 magnetization augmentation part 2.6834420 magnetization Broyden mixing: rms(total) = 0.22428E+01 rms(broyden)= 0.22419E+01 rms(prec ) = 0.27456E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -2954.55058952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49120646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02637393 eigenvalues EBANDS = -740.61169093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.95215887 eV energy without entropy = -99.97853280 energy(sigma->0) = -99.96095018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8530100E+01 (-0.3014933E+01) number of electron 49.9999994 magnetization augmentation part 2.1151043 magnetization Broyden mixing: rms(total) = 0.11729E+01 rms(broyden)= 0.11726E+01 rms(prec ) = 0.13041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 1.1848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3055.71156441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.16679442 PAW double counting = 3120.33965576 -3058.68448977 entropy T*S EENTRO = 0.01645547 eigenvalues EBANDS = -636.15178502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42205914 eV energy without entropy = -91.43851462 energy(sigma->0) = -91.42754430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8191255E+00 (-0.1729143E+00) number of electron 49.9999994 magnetization augmentation part 2.0256312 magnetization Broyden mixing: rms(total) = 0.48005E+00 rms(broyden)= 0.47998E+00 rms(prec ) = 0.58528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 1.1214 1.4096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3081.99060151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24382741 PAW double counting = 4780.52836535 -4718.98259076 entropy T*S EENTRO = 0.01388022 eigenvalues EBANDS = -611.01868878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60293369 eV energy without entropy = -90.61681390 energy(sigma->0) = -90.60756042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3734852E+00 (-0.5585688E-01) number of electron 49.9999994 magnetization augmentation part 2.0488227 magnetization Broyden mixing: rms(total) = 0.16758E+00 rms(broyden)= 0.16757E+00 rms(prec ) = 0.22905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 2.1790 1.1059 1.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3097.41892141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46347529 PAW double counting = 5498.49652696 -5436.94348458 entropy T*S EENTRO = 0.01266500 eigenvalues EBANDS = -596.44258411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22944846 eV energy without entropy = -90.24211346 energy(sigma->0) = -90.23367013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9003635E-01 (-0.1287516E-01) number of electron 49.9999994 magnetization augmentation part 2.0491028 magnetization Broyden mixing: rms(total) = 0.43246E-01 rms(broyden)= 0.43227E-01 rms(prec ) = 0.87462E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5073 2.3727 1.0833 1.0833 1.4898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3113.92459121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47096840 PAW double counting = 5792.50771762 -5731.01072508 entropy T*S EENTRO = 0.01266951 eigenvalues EBANDS = -580.79832576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13941212 eV energy without entropy = -90.15208163 energy(sigma->0) = -90.14363529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9796891E-02 (-0.3396706E-02) number of electron 49.9999994 magnetization augmentation part 2.0409479 magnetization Broyden mixing: rms(total) = 0.28600E-01 rms(broyden)= 0.28591E-01 rms(prec ) = 0.55425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.5018 2.5018 0.9646 1.1526 1.1526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3122.36053677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80261702 PAW double counting = 5811.03659410 -5749.55000333 entropy T*S EENTRO = 0.01275025 eigenvalues EBANDS = -572.67391089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12961523 eV energy without entropy = -90.14236547 energy(sigma->0) = -90.13386531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3956732E-02 (-0.1081231E-02) number of electron 49.9999994 magnetization augmentation part 2.0473969 magnetization Broyden mixing: rms(total) = 0.16860E-01 rms(broyden)= 0.16852E-01 rms(prec ) = 0.32630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 2.6699 2.0290 1.2735 1.0224 1.1604 1.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3125.45265435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78459392 PAW double counting = 5730.63987586 -5669.11144105 entropy T*S EENTRO = 0.01266769 eigenvalues EBANDS = -569.60948842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13357196 eV energy without entropy = -90.14623965 energy(sigma->0) = -90.13779452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1659049E-02 (-0.3617669E-03) number of electron 49.9999994 magnetization augmentation part 2.0434998 magnetization Broyden mixing: rms(total) = 0.90466E-02 rms(broyden)= 0.90420E-02 rms(prec ) = 0.21788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6485 3.1059 2.5010 1.6754 0.9526 1.1093 1.0978 1.0978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3127.93698096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88881854 PAW double counting = 5759.13921293 -5697.61845877 entropy T*S EENTRO = 0.01274428 eigenvalues EBANDS = -567.22344142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13523101 eV energy without entropy = -90.14797529 energy(sigma->0) = -90.13947910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4310719E-02 (-0.2496590E-03) number of electron 49.9999994 magnetization augmentation part 2.0454803 magnetization Broyden mixing: rms(total) = 0.84103E-02 rms(broyden)= 0.84072E-02 rms(prec ) = 0.13794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6623 3.4209 2.3466 2.3466 0.9349 1.1245 1.1245 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3129.56909980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87513160 PAW double counting = 5738.15417004 -5676.61620180 entropy T*S EENTRO = 0.01276525 eigenvalues EBANDS = -565.59918142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13954172 eV energy without entropy = -90.15230698 energy(sigma->0) = -90.14379681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2226964E-02 (-0.5815063E-04) number of electron 49.9999994 magnetization augmentation part 2.0445275 magnetization Broyden mixing: rms(total) = 0.33627E-02 rms(broyden)= 0.33608E-02 rms(prec ) = 0.74261E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8085 4.9417 2.6606 2.1434 0.9326 1.1596 1.1109 1.1109 1.1082 1.1082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.42396252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89793829 PAW double counting = 5746.49740803 -5684.96271176 entropy T*S EENTRO = 0.01271710 eigenvalues EBANDS = -564.76603222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14176869 eV energy without entropy = -90.15448579 energy(sigma->0) = -90.14600772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.2994639E-02 (-0.5457393E-04) number of electron 49.9999994 magnetization augmentation part 2.0438828 magnetization Broyden mixing: rms(total) = 0.34989E-02 rms(broyden)= 0.34970E-02 rms(prec ) = 0.54031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8886 5.8976 2.7250 2.3814 1.7467 1.0503 1.0503 0.9258 0.9258 1.0917 1.0917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.92521207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90034094 PAW double counting = 5749.33151717 -5687.79846666 entropy T*S EENTRO = 0.01271220 eigenvalues EBANDS = -564.26852930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14476333 eV energy without entropy = -90.15747553 energy(sigma->0) = -90.14900073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 818 total energy-change (2. order) :-0.1740336E-02 (-0.2355630E-04) number of electron 49.9999994 magnetization augmentation part 2.0437863 magnetization Broyden mixing: rms(total) = 0.19623E-02 rms(broyden)= 0.19615E-02 rms(prec ) = 0.29593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 6.6554 3.1107 2.6090 1.8852 1.0810 1.0810 1.3042 1.1275 1.1275 0.9652 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3131.06666405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90022520 PAW double counting = 5752.17684420 -5690.64492439 entropy T*S EENTRO = 0.01273883 eigenvalues EBANDS = -564.12759785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14650366 eV energy without entropy = -90.15924249 energy(sigma->0) = -90.15074994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8203754E-03 (-0.1566539E-04) number of electron 49.9999994 magnetization augmentation part 2.0443275 magnetization Broyden mixing: rms(total) = 0.16879E-02 rms(broyden)= 0.16869E-02 rms(prec ) = 0.22052E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0043 7.1481 3.5498 2.5640 2.1039 1.5287 1.0531 1.0531 1.1115 1.1115 0.9140 0.9570 0.9570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.95349204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89198136 PAW double counting = 5749.75835941 -5688.22552092 entropy T*S EENTRO = 0.01273514 eigenvalues EBANDS = -564.23426138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14732404 eV energy without entropy = -90.16005917 energy(sigma->0) = -90.15156908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2415464E-03 (-0.2797848E-05) number of electron 49.9999994 magnetization augmentation part 2.0443949 magnetization Broyden mixing: rms(total) = 0.84542E-03 rms(broyden)= 0.84515E-03 rms(prec ) = 0.11067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0347 7.4716 3.9016 2.6276 2.3109 1.6085 1.1066 1.1066 1.1446 1.1446 1.0994 1.0994 0.9231 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.91689492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88995041 PAW double counting = 5748.74164257 -5687.20868972 entropy T*S EENTRO = 0.01272733 eigenvalues EBANDS = -564.26917565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14756558 eV energy without entropy = -90.16029291 energy(sigma->0) = -90.15180803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.1326725E-03 (-0.3509128E-05) number of electron 49.9999994 magnetization augmentation part 2.0442117 magnetization Broyden mixing: rms(total) = 0.56656E-03 rms(broyden)= 0.56569E-03 rms(prec ) = 0.74597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0364 7.6273 4.3293 2.5810 2.5810 1.7625 1.1126 1.1126 1.1476 1.1476 1.1965 1.0281 1.0281 0.9734 0.8815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.92155927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89067272 PAW double counting = 5749.12971428 -5687.59686885 entropy T*S EENTRO = 0.01272434 eigenvalues EBANDS = -564.26525588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14769826 eV energy without entropy = -90.16042260 energy(sigma->0) = -90.15193970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3707581E-04 (-0.4118536E-06) number of electron 49.9999994 magnetization augmentation part 2.0442045 magnetization Broyden mixing: rms(total) = 0.28963E-03 rms(broyden)= 0.28956E-03 rms(prec ) = 0.37839E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0402 7.8439 4.5576 2.7419 2.6849 1.7904 1.1493 1.1493 1.4294 1.1132 1.1132 1.1293 1.1293 0.9632 0.9041 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.90957816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89022823 PAW double counting = 5749.09132349 -5687.55830937 entropy T*S EENTRO = 0.01272769 eigenvalues EBANDS = -564.27700161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14773533 eV energy without entropy = -90.16046303 energy(sigma->0) = -90.15197790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.1653762E-04 (-0.3523607E-06) number of electron 49.9999994 magnetization augmentation part 2.0441921 magnetization Broyden mixing: rms(total) = 0.10512E-03 rms(broyden)= 0.10478E-03 rms(prec ) = 0.14452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0492 7.9816 4.7902 2.9361 2.5911 1.9405 1.9405 1.1687 1.1687 1.1745 1.1745 1.1125 1.1125 0.9623 0.9623 0.9088 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.91271536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89048502 PAW double counting = 5749.03927533 -5687.50624424 entropy T*S EENTRO = 0.01272788 eigenvalues EBANDS = -564.27415490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14775187 eV energy without entropy = -90.16047975 energy(sigma->0) = -90.15199450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.7487229E-05 (-0.1125251E-06) number of electron 49.9999994 magnetization augmentation part 2.0441921 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.96772320 -Hartree energ DENC = -3130.91660243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89067069 PAW double counting = 5749.05555198 -5687.52250605 entropy T*S EENTRO = 0.01272725 eigenvalues EBANDS = -564.27047520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14775936 eV energy without entropy = -90.16048660 energy(sigma->0) = -90.15200177 -------------------------------------------------------------------------------------------------------- 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 -79.6549 2 -79.6666 3 -79.6693 4 -79.5214 5 -93.0879 6 -93.0697 7 -93.1098 8 -93.4584 9 -39.5756 10 -39.6031 11 -39.6015 12 -39.6043 13 -39.8142 14 -39.6770 15 -40.6423 16 -39.8041 17 -39.7183 18 -40.9664 E-fermi : -5.6484 XC(G=0): -2.5614 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2773 2.00000 2 -23.7808 2.00000 3 -23.6354 2.00000 4 -23.1119 2.00000 5 -14.1848 2.00000 6 -13.1028 2.00000 7 -12.8993 2.00000 8 -11.1536 2.00000 9 -10.6634 2.00000 10 -9.9404 2.00000 11 -9.6584 2.00000 12 -9.2845 2.00000 13 -9.1720 2.00000 14 -8.8208 2.00000 15 -8.6179 2.00000 16 -8.3582 2.00000 17 -8.0621 2.00000 18 -7.5600 2.00000 19 -7.3592 2.00000 20 -7.0800 2.00000 21 -6.8880 2.00000 22 -6.3443 2.00001 23 -6.2028 2.00063 24 -6.1541 2.00204 25 -5.8075 1.97779 26 -0.0968 0.00000 27 0.2282 0.00000 28 0.4260 0.00000 29 0.5453 0.00000 30 0.6915 0.00000 31 1.0985 0.00000 32 1.3804 0.00000 33 1.4778 0.00000 34 1.6025 0.00000 35 1.6551 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2778 2.00000 2 -23.7812 2.00000 3 -23.6358 2.00000 4 -23.1123 2.00000 5 -14.1849 2.00000 6 -13.1030 2.00000 7 -12.8997 2.00000 8 -11.1540 2.00000 9 -10.6635 2.00000 10 -9.9397 2.00000 11 -9.6588 2.00000 12 -9.2842 2.00000 13 -9.1764 2.00000 14 -8.8212 2.00000 15 -8.6183 2.00000 16 -8.3575 2.00000 17 -8.0620 2.00000 18 -7.5607 2.00000 19 -7.3599 2.00000 20 -7.0815 2.00000 21 -6.8879 2.00000 22 -6.3448 2.00001 23 -6.2036 2.00062 24 -6.1543 2.00203 25 -5.8117 1.98828 26 -0.0701 0.00000 27 0.2581 0.00000 28 0.4616 0.00000 29 0.6596 0.00000 30 0.7176 0.00000 31 1.0277 0.00000 32 1.2486 0.00000 33 1.3931 0.00000 34 1.5677 0.00000 35 1.7185 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2779 2.00000 2 -23.7813 2.00000 3 -23.6359 2.00000 4 -23.1123 2.00000 5 -14.1829 2.00000 6 -13.1046 2.00000 7 -12.9045 2.00000 8 -11.1418 2.00000 9 -10.6505 2.00000 10 -9.9739 2.00000 11 -9.6620 2.00000 12 -9.3009 2.00000 13 -9.1676 2.00000 14 -8.8133 2.00000 15 -8.6219 2.00000 16 -8.3128 2.00000 17 -8.0743 2.00000 18 -7.5623 2.00000 19 -7.3609 2.00000 20 -7.0827 2.00000 21 -6.8756 2.00000 22 -6.3718 2.00000 23 -6.2014 2.00065 24 -6.1476 2.00236 25 -5.8194 2.00571 26 0.0097 0.00000 27 0.2474 0.00000 28 0.4241 0.00000 29 0.5223 0.00000 30 0.9285 0.00000 31 1.0209 0.00000 32 1.1716 0.00000 33 1.3381 0.00000 34 1.6653 0.00000 35 1.7725 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2779 2.00000 2 -23.7812 2.00000 3 -23.6358 2.00000 4 -23.1123 2.00000 5 -14.1849 2.00000 6 -13.1030 2.00000 7 -12.8997 2.00000 8 -11.1541 2.00000 9 -10.6638 2.00000 10 -9.9407 2.00000 11 -9.6590 2.00000 12 -9.2849 2.00000 13 -9.1724 2.00000 14 -8.8210 2.00000 15 -8.6185 2.00000 16 -8.3589 2.00000 17 -8.0625 2.00000 18 -7.5611 2.00000 19 -7.3594 2.00000 20 -7.0807 2.00000 21 -6.8883 2.00000 22 -6.3461 2.00001 23 -6.2022 2.00064 24 -6.1558 2.00196 25 -5.8094 1.98265 26 -0.0387 0.00000 27 0.2144 0.00000 28 0.5160 0.00000 29 0.6147 0.00000 30 0.6802 0.00000 31 0.8076 0.00000 32 1.3183 0.00000 33 1.4327 0.00000 34 1.6260 0.00000 35 1.7355 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2778 2.00000 2 -23.7812 2.00000 3 -23.6358 2.00000 4 -23.1124 2.00000 5 -14.1829 2.00000 6 -13.1046 2.00000 7 -12.9047 2.00000 8 -11.1415 2.00000 9 -10.6501 2.00000 10 -9.9727 2.00000 11 -9.6620 2.00000 12 -9.3003 2.00000 13 -9.1715 2.00000 14 -8.8131 2.00000 15 -8.6219 2.00000 16 -8.3116 2.00000 17 -8.0734 2.00000 18 -7.5623 2.00000 19 -7.3608 2.00000 20 -7.0832 2.00000 21 -6.8752 2.00000 22 -6.3714 2.00000 23 -6.2014 2.00065 24 -6.1472 2.00238 25 -5.8228 2.01243 26 0.0277 0.00000 27 0.2796 0.00000 28 0.4754 0.00000 29 0.6450 0.00000 30 0.9054 0.00000 31 1.1000 0.00000 32 1.1305 0.00000 33 1.3931 0.00000 34 1.4932 0.00000 35 1.5792 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2779 2.00000 2 -23.7812 2.00000 3 -23.6358 2.00000 4 -23.1123 2.00000 5 -14.1829 2.00000 6 -13.1046 2.00000 7 -12.9046 2.00000 8 -11.1416 2.00000 9 -10.6505 2.00000 10 -9.9737 2.00000 11 -9.6622 2.00000 12 -9.3008 2.00000 13 -9.1675 2.00000 14 -8.8130 2.00000 15 -8.6220 2.00000 16 -8.3129 2.00000 17 -8.0742 2.00000 18 -7.5625 2.00000 19 -7.3606 2.00000 20 -7.0823 2.00000 21 -6.8754 2.00000 22 -6.3728 2.00000 23 -6.2001 2.00068 24 -6.1488 2.00230 25 -5.8201 2.00717 26 0.0480 0.00000 27 0.2091 0.00000 28 0.5036 0.00000 29 0.6388 0.00000 30 0.8578 0.00000 31 0.9803 0.00000 32 1.1941 0.00000 33 1.3272 0.00000 34 1.5844 0.00000 35 1.6131 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2778 2.00000 2 -23.7811 2.00000 3 -23.6358 2.00000 4 -23.1123 2.00000 5 -14.1849 2.00000 6 -13.1029 2.00000 7 -12.8998 2.00000 8 -11.1540 2.00000 9 -10.6634 2.00000 10 -9.9396 2.00000 11 -9.6590 2.00000 12 -9.2842 2.00000 13 -9.1763 2.00000 14 -8.8209 2.00000 15 -8.6185 2.00000 16 -8.3574 2.00000 17 -8.0619 2.00000 18 -7.5609 2.00000 19 -7.3591 2.00000 20 -7.0814 2.00000 21 -6.8879 2.00000 22 -6.3456 2.00001 23 -6.2022 2.00064 24 -6.1555 2.00197 25 -5.8126 1.99049 26 -0.0501 0.00000 27 0.2298 0.00000 28 0.5508 0.00000 29 0.6880 0.00000 30 0.8438 0.00000 31 0.9355 0.00000 32 1.2303 0.00000 33 1.3595 0.00000 34 1.4314 0.00000 35 1.7201 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2775 2.00000 2 -23.7808 2.00000 3 -23.6354 2.00000 4 -23.1120 2.00000 5 -14.1827 2.00000 6 -13.1044 2.00000 7 -12.9045 2.00000 8 -11.1411 2.00000 9 -10.6497 2.00000 10 -9.9723 2.00000 11 -9.6619 2.00000 12 -9.2998 2.00000 13 -9.1713 2.00000 14 -8.8126 2.00000 15 -8.6217 2.00000 16 -8.3112 2.00000 17 -8.0730 2.00000 18 -7.5617 2.00000 19 -7.3598 2.00000 20 -7.0824 2.00000 21 -6.8745 2.00000 22 -6.3716 2.00000 23 -6.1993 2.00069 24 -6.1480 2.00234 25 -5.8230 2.01286 26 0.0315 0.00000 27 0.2448 0.00000 28 0.5755 0.00000 29 0.6804 0.00000 30 0.9941 0.00000 31 1.1111 0.00000 32 1.2710 0.00000 33 1.3170 0.00000 34 1.3906 0.00000 35 1.5482 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 13.676 -16.757 -0.033 -0.019 0.006 0.042 0.024 -0.008 -16.757 20.561 0.043 0.024 -0.008 -0.054 -0.031 0.010 -0.033 0.043 -10.245 0.012 -0.051 12.654 -0.016 0.068 -0.019 0.024 0.012 -10.229 0.049 -0.016 12.633 -0.066 0.006 -0.008 -0.051 0.049 -10.347 0.068 -0.066 12.790 0.042 -0.054 12.654 -0.016 0.068 -15.549 0.022 -0.092 0.024 -0.031 -0.016 12.633 -0.066 0.022 -15.520 0.089 -0.008 0.010 0.068 -0.066 12.790 -0.092 0.089 -15.731 total augmentation occupancy for first ion, spin component: 1 3.022 0.580 0.119 0.070 -0.023 0.048 0.028 -0.009 0.580 0.141 0.109 0.062 -0.021 0.022 0.013 -0.004 0.119 0.109 2.280 -0.030 0.104 0.287 -0.018 0.070 0.070 0.062 -0.030 2.267 -0.091 -0.018 0.269 -0.066 -0.023 -0.021 0.104 -0.091 2.492 0.070 -0.066 0.428 0.048 0.022 0.287 -0.018 0.070 0.041 -0.005 0.020 0.028 0.013 -0.018 0.269 -0.066 -0.005 0.037 -0.018 -0.009 -0.004 0.070 -0.066 0.428 0.020 -0.018 0.082 ------------------------ 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 503.53274 1273.01725 -614.58442 -17.72970 -83.05143 -551.49861 Hartree 1132.02884 1710.85519 288.03244 -23.93665 -60.80409 -364.40438 E(xc) -204.20614 -203.74062 -204.98996 -0.00655 0.02777 -0.43187 Local -2208.24013 -3542.85805 -267.90197 42.59981 144.67216 901.72286 n-local 15.62773 14.06893 15.46684 1.84516 -1.13331 0.12454 augment 7.14347 6.97830 7.96064 -0.27746 0.08992 0.45781 Kinetic 740.18981 735.86673 765.45825 -5.21891 0.61867 15.36525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.3906290 1.7207818 -3.0251318 -2.7242856 0.4196951 1.3356148 in kB -10.2389209 2.7569976 -4.8467975 -4.3647886 0.6724260 2.1398918 external PRESSURE = -4.1095736 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 ----------------------------------------------------------------------------------------------- -.538E+02 0.185E+03 0.733E+02 0.564E+02 -.199E+03 -.811E+02 -.260E+01 0.136E+02 0.769E+01 -.667E-05 -.253E-03 0.844E-05 -.193E+03 -.681E+02 -.269E+02 0.206E+03 0.748E+02 0.435E+02 -.126E+02 -.697E+01 -.166E+02 -.109E-03 0.132E-03 -.732E-04 0.148E+03 0.724E+02 -.152E+03 -.158E+03 -.777E+02 0.165E+03 0.106E+02 0.540E+01 -.135E+02 0.577E-05 -.239E-04 0.469E-04 0.146E+03 -.117E+03 0.988E+02 -.161E+03 0.121E+03 -.118E+03 0.163E+02 -.433E+01 0.194E+02 -.101E-03 0.354E-03 -.293E-03 0.965E+02 0.161E+03 -.428E+01 -.980E+02 -.164E+03 0.461E+01 0.152E+01 0.255E+01 -.363E+00 0.360E-04 -.191E-03 0.577E-05 -.169E+03 0.779E+02 0.642E+02 0.171E+03 -.782E+02 -.649E+02 -.270E+01 0.837E-01 0.672E+00 0.298E-04 -.208E-03 -.590E-04 0.933E+02 -.906E+02 -.145E+03 -.924E+02 0.925E+02 0.149E+03 -.661E+00 -.227E+01 -.343E+01 0.708E-04 0.265E-03 -.136E-03 -.503E+02 -.155E+03 0.893E+02 0.565E+02 0.154E+03 -.945E+02 -.666E+01 0.345E-01 0.536E+01 -.400E-03 0.205E-03 -.304E-04 0.535E+01 0.405E+02 -.331E+02 -.513E+01 -.428E+02 0.353E+02 -.249E+00 0.229E+01 -.220E+01 0.107E-06 -.579E-04 0.149E-04 0.375E+02 0.244E+02 0.319E+02 -.395E+02 -.251E+02 -.341E+02 0.203E+01 0.746E+00 0.227E+01 0.148E-04 -.289E-04 -.434E-05 -.263E+02 0.113E+02 0.486E+02 0.271E+02 -.115E+02 -.514E+02 -.828E+00 0.161E+00 0.300E+01 0.176E-04 -.277E-04 -.441E-04 -.446E+02 0.208E+02 -.215E+02 0.470E+02 -.218E+02 0.234E+02 -.231E+01 0.104E+01 -.195E+01 0.158E-04 -.146E-04 0.871E-05 0.448E+02 -.181E+02 -.271E+02 -.478E+02 0.191E+02 0.280E+02 0.290E+01 -.641E+00 -.124E+01 0.460E-05 0.215E-04 0.451E-04 -.171E+02 -.240E+02 -.502E+02 0.195E+02 0.251E+02 0.527E+02 -.223E+01 -.125E+01 -.199E+01 -.564E-05 0.511E-04 0.307E-04 -.107E+02 -.399E+02 -.779E+01 0.135E+02 0.428E+02 0.894E+01 -.353E+01 -.251E+01 -.148E+01 -.110E-04 0.397E-05 -.141E-05 -.251E+01 -.176E+02 0.539E+02 0.203E+01 0.178E+02 -.572E+02 0.277E+00 -.300E+00 0.319E+01 -.155E-04 0.470E-04 -.192E-04 -.351E+02 -.396E+02 -.178E+01 0.364E+02 0.417E+02 0.277E+01 -.222E+01 -.192E+01 -.590E+00 -.665E-04 0.508E-04 -.285E-04 0.302E+02 -.320E+02 0.103E+02 -.334E+02 0.307E+02 -.113E+02 0.390E+01 0.237E+01 0.128E+01 0.196E-04 -.379E-04 0.796E-05 ----------------------------------------------------------------------------------------------- -.907E+00 -.814E+01 0.479E+00 -.711E-13 -.746E-13 -.144E-12 0.911E+00 0.813E+01 -.477E+00 -.500E-03 0.286E-03 -.521E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73598 2.38670 4.93958 0.012634 -0.047623 -0.165413 5.78857 4.87148 5.01070 0.087438 -0.267800 -0.045217 2.78490 3.52883 6.42577 -0.002673 0.086371 0.150226 3.28600 5.78018 5.05177 1.027965 -0.196148 -0.285679 3.26499 2.17913 5.63485 0.077049 -0.167578 -0.029298 6.07034 3.29796 4.66161 0.119818 -0.258997 -0.082025 2.81844 5.16790 6.52171 0.208009 -0.331513 -0.174956 4.90382 6.16256 4.51159 -0.494508 -0.514361 0.101210 3.37717 1.10351 6.65449 -0.028617 -0.056539 -0.023894 2.29039 1.82709 4.55642 0.058474 0.071785 0.112789 6.46151 3.21118 3.21830 -0.094247 -0.113077 0.128439 7.14890 2.81585 5.56344 0.036208 0.029108 -0.024965 1.47271 5.50205 7.04789 -0.120821 0.304991 -0.373239 3.83359 5.71385 7.43561 0.251945 -0.139066 0.481321 3.89548 8.04579 5.19844 -0.728367 0.414460 -0.330317 4.75630 6.28858 3.04323 -0.207366 -0.090123 -0.107026 5.94789 7.20446 4.87022 -0.908567 0.134563 0.405586 3.26387 7.63806 4.96497 0.705625 1.141546 0.262456 ----------------------------------------------------------------------------------- total drift: 0.003253 -0.004219 0.001551 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1477593576 eV energy without entropy= -90.1604866039 energy(sigma->0) = -90.15200177 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.240 2.974 0.006 4.220 3 1.235 2.979 0.005 4.219 4 1.247 2.925 0.006 4.178 5 0.671 0.956 0.311 1.938 6 0.673 0.960 0.311 1.944 7 0.674 0.963 0.302 1.939 8 0.670 0.911 0.269 1.850 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.155 0.001 0.000 0.156 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.148 0.001 0.000 0.148 18 0.148 0.002 0.000 0.149 -------------------------------------------------- tot 9.16 15.66 1.21 26.03 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.500 User time (sec): 157.636 System time (sec): 0.864 Elapsed time (sec): 158.709 Maximum memory used (kb): 889832. Average memory used (kb): N/A Minor page faults: 179450 Major page faults: 0 Voluntary context switches: 3652