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 07:22:22 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 0.475 0.231 0.491- 5 1.64 6 1.64 2 0.579 0.482 0.487- 6 1.63 8 1.64 3 0.288 0.350 0.651- 5 1.63 7 1.64 4 0.330 0.577 0.501- 7 1.67 8 1.73 5 0.329 0.217 0.565- 9 1.47 10 1.48 3 1.63 1 1.64 6 0.608 0.323 0.462- 12 1.47 11 1.48 2 1.63 1 1.64 7 0.284 0.515 0.649- 14 1.49 13 1.50 3 1.64 4 1.67 8 0.490 0.614 0.449- 16 1.49 17 1.52 2 1.64 4 1.73 9 0.334 0.107 0.662- 5 1.47 10 0.227 0.189 0.462- 5 1.48 11 0.649 0.308 0.321- 6 1.48 12 0.713 0.289 0.560- 6 1.47 13 0.146 0.546 0.699- 7 1.50 14 0.385 0.574 0.742- 7 1.49 15 0.389 0.812 0.526- 16 0.472 0.643 0.304- 8 1.49 17 0.591 0.718 0.493- 8 1.52 18 0.322 0.776 0.506- 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) 0.474545730 0.231360100 0.490788270 0.578874130 0.481706450 0.486900290 0.288136600 0.350440430 0.650779460 0.329606730 0.577381750 0.501393270 0.329236730 0.217398030 0.565235340 0.608153090 0.322911870 0.462407130 0.283984160 0.514788960 0.649466340 0.490424200 0.614056980 0.448680160 0.334249780 0.106941430 0.662310750 0.227044530 0.189228820 0.461709430 0.648596930 0.307771760 0.321298860 0.712857970 0.289038120 0.559822540 0.146148490 0.546043580 0.699269500 0.384946000 0.574311170 0.741753440 0.388538220 0.811567820 0.526088290 0.472071570 0.643016750 0.304098910 0.591108960 0.718281160 0.493493380 0.321562120 0.776272790 0.505562810 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) 0.47454573 0.23136010 0.49078827 0.57887413 0.48170645 0.48690029 0.28813660 0.35044043 0.65077946 0.32960673 0.57738175 0.50139327 0.32923673 0.21739803 0.56523534 0.60815309 0.32291187 0.46240713 0.28398416 0.51478896 0.64946634 0.49042420 0.61405698 0.44868016 0.33424978 0.10694143 0.66231075 0.22704453 0.18922882 0.46170943 0.64859693 0.30777176 0.32129886 0.71285797 0.28903812 0.55982254 0.14614849 0.54604358 0.69926950 0.38494600 0.57431117 0.74175344 0.38853822 0.81156782 0.52608829 0.47207157 0.64301675 0.30409891 0.59110896 0.71828116 0.49349338 0.32156212 0.77627279 0.50556281 position of ions in cartesian coordinates (Angst): 4.74545730 2.31360100 4.90788270 5.78874130 4.81706450 4.86900290 2.88136600 3.50440430 6.50779460 3.29606730 5.77381750 5.01393270 3.29236730 2.17398030 5.65235340 6.08153090 3.22911870 4.62407130 2.83984160 5.14788960 6.49466340 4.90424200 6.14056980 4.48680160 3.34249780 1.06941430 6.62310750 2.27044530 1.89228820 4.61709430 6.48596930 3.07771760 3.21298860 7.12857970 2.89038120 5.59822540 1.46148490 5.46043580 6.99269500 3.84946000 5.74311170 7.41753440 3.88538220 8.11567820 5.26088290 4.72071570 6.43016750 3.04098910 5.91108960 7.18281160 4.93493380 3.21562120 7.76272790 5.05562810 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1352 Maximum index for augmentation-charges 4062 (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) : 0.3730383E+03 (-0.1431675E+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 = 1143.54455159 -Hartree energ DENC = -2936.17775320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41244503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01347712 eigenvalues EBANDS = -267.45228435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.03829995 eV energy without entropy = 373.05177707 energy(sigma->0) = 373.04279232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3688007E+03 (-0.3564294E+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 = 1143.54455159 -Hartree energ DENC = -2936.17775320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41244503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00348225 eigenvalues EBANDS = -636.26991401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.23762966 eV energy without entropy = 4.23414741 energy(sigma->0) = 4.23646891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9959709E+02 (-0.9922676E+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 = 1143.54455159 -Hartree energ DENC = -2936.17775320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41244503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02061300 eigenvalues EBANDS = -735.88413357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.35945916 eV energy without entropy = -95.38007216 energy(sigma->0) = -95.36633016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4732968E+01 (-0.4717832E+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 = 1143.54455159 -Hartree energ DENC = -2936.17775320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41244503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02955198 eigenvalues EBANDS = -740.62604019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.09242679 eV energy without entropy = -100.12197877 energy(sigma->0) = -100.10227745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9890568E-01 (-0.9885305E-01) number of electron 50.0000183 magnetization augmentation part 2.6794626 magnetization Broyden mixing: rms(total) = 0.22439E+01 rms(broyden)= 0.22430E+01 rms(prec ) = 0.27453E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -2936.17775320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.41244503 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02924330 eigenvalues EBANDS = -740.72463718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19133247 eV energy without entropy = -100.22057577 energy(sigma->0) = -100.20108024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8504857E+01 (-0.3000215E+01) number of electron 50.0000154 magnetization augmentation part 2.1114237 magnetization Broyden mixing: rms(total) = 0.11753E+01 rms(broyden)= 0.11749E+01 rms(prec ) = 0.13065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3036.70395971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.10285616 PAW double counting = 3124.94200308 -3063.28601975 entropy T*S EENTRO = 0.01703749 eigenvalues EBANDS = -636.93809581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68647575 eV energy without entropy = -91.70351323 energy(sigma->0) = -91.69215491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8263595E+00 (-0.1729788E+00) number of electron 50.0000151 magnetization augmentation part 2.0225547 magnetization Broyden mixing: rms(total) = 0.48039E+00 rms(broyden)= 0.48032E+00 rms(prec ) = 0.58526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 1.1208 1.4221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3062.79975744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19421566 PAW double counting = 4794.16891371 -4732.62273434 entropy T*S EENTRO = 0.01469508 eigenvalues EBANDS = -611.99515176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86011629 eV energy without entropy = -90.87481137 energy(sigma->0) = -90.86501465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3742575E+00 (-0.5747951E-01) number of electron 50.0000152 magnetization augmentation part 2.0461057 magnetization Broyden mixing: rms(total) = 0.16470E+00 rms(broyden)= 0.16468E+00 rms(prec ) = 0.22528E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 2.1771 1.1073 1.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3078.10369828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42959000 PAW double counting = 5526.23250566 -5464.67953839 entropy T*S EENTRO = 0.01351442 eigenvalues EBANDS = -597.55793502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48585883 eV energy without entropy = -90.49937325 energy(sigma->0) = -90.49036364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8606478E-01 (-0.1276010E-01) number of electron 50.0000152 magnetization augmentation part 2.0464297 magnetization Broyden mixing: rms(total) = 0.43117E-01 rms(broyden)= 0.43095E-01 rms(prec ) = 0.86916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 2.3835 1.0876 1.0876 1.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3094.29944976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42840077 PAW double counting = 5816.85933497 -5755.36257015 entropy T*S EENTRO = 0.01334976 eigenvalues EBANDS = -582.21856243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39979405 eV energy without entropy = -90.41314381 energy(sigma->0) = -90.40424397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1003056E-01 (-0.3479868E-02) number of electron 50.0000152 magnetization augmentation part 2.0379098 magnetization Broyden mixing: rms(total) = 0.28554E-01 rms(broyden)= 0.28545E-01 rms(prec ) = 0.54589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6444 2.4862 2.4862 0.9562 1.1468 1.1468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3103.02849982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77520017 PAW double counting = 5839.46923835 -5777.98354429 entropy T*S EENTRO = 0.01344592 eigenvalues EBANDS = -573.81530660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38976349 eV energy without entropy = -90.40320941 energy(sigma->0) = -90.39424546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.3980730E-02 (-0.9520695E-03) number of electron 50.0000152 magnetization augmentation part 2.0439238 magnetization Broyden mixing: rms(total) = 0.15050E-01 rms(broyden)= 0.15043E-01 rms(prec ) = 0.31211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5793 2.7015 1.9521 1.5027 0.9897 1.1650 1.1650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3105.82131518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74726042 PAW double counting = 5760.71757172 -5699.19128777 entropy T*S EENTRO = 0.01348440 eigenvalues EBANDS = -571.03916060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39374422 eV energy without entropy = -90.40722862 energy(sigma->0) = -90.39823902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2435761E-02 (-0.3128744E-03) number of electron 50.0000152 magnetization augmentation part 2.0409994 magnetization Broyden mixing: rms(total) = 0.84400E-02 rms(broyden)= 0.84366E-02 rms(prec ) = 0.20193E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6820 3.2366 2.4583 1.9233 1.1123 1.1123 0.9656 0.9656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3108.56936445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85532561 PAW double counting = 5788.03994436 -5726.51812476 entropy T*S EENTRO = 0.01348500 eigenvalues EBANDS = -568.39714853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39617998 eV energy without entropy = -90.40966498 energy(sigma->0) = -90.40067498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.3747648E-02 (-0.1724452E-03) number of electron 50.0000152 magnetization augmentation part 2.0427265 magnetization Broyden mixing: rms(total) = 0.73214E-02 rms(broyden)= 0.73196E-02 rms(prec ) = 0.12449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 3.5575 2.3881 2.3881 0.9367 1.1169 1.1169 1.1191 1.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3110.05392021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84050497 PAW double counting = 5767.44849527 -5705.91266243 entropy T*S EENTRO = 0.01349624 eigenvalues EBANDS = -566.91554427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39992763 eV energy without entropy = -90.41342387 energy(sigma->0) = -90.40442638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3221313E-02 (-0.1012592E-03) number of electron 50.0000152 magnetization augmentation part 2.0416055 magnetization Broyden mixing: rms(total) = 0.36275E-02 rms(broyden)= 0.36236E-02 rms(prec ) = 0.67983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8478 5.1746 2.6704 2.2080 1.3426 0.9171 1.1095 1.1095 1.0493 1.0493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.02179115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86249050 PAW double counting = 5777.73838832 -5716.20691067 entropy T*S EENTRO = 0.01347903 eigenvalues EBANDS = -565.96850777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40314894 eV energy without entropy = -90.41662797 energy(sigma->0) = -90.40764195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1985198E-02 (-0.2977283E-04) number of electron 50.0000152 magnetization augmentation part 2.0410660 magnetization Broyden mixing: rms(total) = 0.35702E-02 rms(broyden)= 0.35694E-02 rms(prec ) = 0.52861E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9021 5.9528 2.7143 2.2904 1.8563 1.1049 1.1049 0.9389 0.9389 1.0597 1.0597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.31574590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86281817 PAW double counting = 5780.05553710 -5718.52488655 entropy T*S EENTRO = 0.01348362 eigenvalues EBANDS = -565.67604336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40513414 eV energy without entropy = -90.41861775 energy(sigma->0) = -90.40962868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1594311E-02 (-0.3187255E-04) number of electron 50.0000152 magnetization augmentation part 2.0413991 magnetization Broyden mixing: rms(total) = 0.16261E-02 rms(broyden)= 0.16239E-02 rms(prec ) = 0.26275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0216 6.7900 3.2481 2.6004 1.9586 1.3661 1.1292 1.1292 0.9055 0.9590 1.0756 1.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.34878554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85776518 PAW double counting = 5779.13907610 -5717.60805995 entropy T*S EENTRO = 0.01348814 eigenvalues EBANDS = -565.63991516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40672845 eV energy without entropy = -90.42021658 energy(sigma->0) = -90.41122449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.7933490E-03 (-0.1004993E-04) number of electron 50.0000152 magnetization augmentation part 2.0417643 magnetization Broyden mixing: rms(total) = 0.12974E-02 rms(broyden)= 0.12968E-02 rms(prec ) = 0.16692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0058 7.1387 3.4996 2.5847 2.0492 1.5624 1.0375 1.0375 1.1239 1.1239 0.9917 0.9917 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.27388601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85229048 PAW double counting = 5778.07562716 -5716.54420575 entropy T*S EENTRO = 0.01348155 eigenvalues EBANDS = -565.71053202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40752180 eV energy without entropy = -90.42100335 energy(sigma->0) = -90.41201565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2031337E-03 (-0.1819054E-05) number of electron 50.0000152 magnetization augmentation part 2.0417684 magnetization Broyden mixing: rms(total) = 0.76454E-03 rms(broyden)= 0.76445E-03 rms(prec ) = 0.10021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1083 7.5885 4.1999 2.6206 2.6206 1.7511 1.0853 1.0853 1.1528 1.1528 0.9487 0.9487 1.1863 1.0678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.25197289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85113730 PAW double counting = 5777.88397574 -5716.35247471 entropy T*S EENTRO = 0.01348165 eigenvalues EBANDS = -565.73157481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40772493 eV energy without entropy = -90.42120658 energy(sigma->0) = -90.41221881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.1479120E-03 (-0.2748207E-05) number of electron 50.0000152 magnetization augmentation part 2.0415815 magnetization Broyden mixing: rms(total) = 0.28699E-03 rms(broyden)= 0.28639E-03 rms(prec ) = 0.39836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0676 7.6690 4.4429 2.5895 2.5895 1.6599 1.6599 1.0862 1.0862 1.1409 1.1409 0.9245 0.9245 1.0161 1.0161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.24101570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85100435 PAW double counting = 5778.26053719 -5716.72921641 entropy T*S EENTRO = 0.01348157 eigenvalues EBANDS = -565.74236663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40787284 eV energy without entropy = -90.42135441 energy(sigma->0) = -90.41236670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1720310E-04 (-0.2460255E-06) number of electron 50.0000152 magnetization augmentation part 2.0415804 magnetization Broyden mixing: rms(total) = 0.22610E-03 rms(broyden)= 0.22604E-03 rms(prec ) = 0.29653E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0847 7.8467 4.6852 2.6124 2.6124 2.1857 1.6181 1.0931 1.0931 1.1757 1.1757 1.1564 1.1564 0.9207 0.9693 0.9693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.24444614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85122149 PAW double counting = 5778.37909601 -5716.84774001 entropy T*S EENTRO = 0.01348072 eigenvalues EBANDS = -565.73920490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40789005 eV energy without entropy = -90.42137076 energy(sigma->0) = -90.41238362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1691325E-04 (-0.2570546E-06) number of electron 50.0000152 magnetization augmentation part 2.0416130 magnetization Broyden mixing: rms(total) = 0.63078E-04 rms(broyden)= 0.62828E-04 rms(prec ) = 0.92327E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0673 7.9484 4.9323 2.8525 2.6162 2.1243 1.7927 1.2141 1.2141 1.0882 1.0882 1.1281 1.1281 0.9245 0.9245 1.0507 1.0507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.24599745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85132801 PAW double counting = 5778.21473630 -5716.68334118 entropy T*S EENTRO = 0.01348007 eigenvalues EBANDS = -565.73781551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40790696 eV energy without entropy = -90.42138703 energy(sigma->0) = -90.41240032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.2542532E-05 (-0.4584395E-07) number of electron 50.0000152 magnetization augmentation part 2.0416130 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1143.54455159 -Hartree energ DENC = -3111.24748299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85140523 PAW double counting = 5778.21217740 -5716.68081669 entropy T*S EENTRO = 0.01348030 eigenvalues EBANDS = -565.73637555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40790950 eV energy without entropy = -90.42138981 energy(sigma->0) = -90.41240294 -------------------------------------------------------------------------------------------------------- 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 -79.7321 2 -79.7183 3 -79.7569 4 -79.5668 5 -93.0557 6 -93.0959 7 -93.1903 8 -93.3916 9 -39.6030 10 -39.6013 11 -39.7607 12 -39.7335 13 -39.7854 14 -39.5702 15 -40.4993 16 -39.7148 17 -39.6873 18 -40.6909 E-fermi : -5.6804 XC(G=0): -2.5617 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3181 2.00000 2 -23.8480 2.00000 3 -23.6828 2.00000 4 -23.1759 2.00000 5 -14.2102 2.00000 6 -13.1829 2.00000 7 -12.8452 2.00000 8 -11.0719 2.00000 9 -10.6244 2.00000 10 -9.8467 2.00000 11 -9.6090 2.00000 12 -9.2996 2.00000 13 -9.2207 2.00000 14 -8.8455 2.00000 15 -8.7040 2.00000 16 -8.3656 2.00000 17 -8.1336 2.00000 18 -7.5945 2.00000 19 -7.4617 2.00000 20 -7.1692 2.00000 21 -6.9600 2.00000 22 -6.4874 2.00000 23 -6.1842 2.00212 24 -6.1724 2.00276 25 -5.8392 1.97703 26 0.0047 0.00000 27 0.2129 0.00000 28 0.4563 0.00000 29 0.5491 0.00000 30 0.7378 0.00000 31 1.1174 0.00000 32 1.3898 0.00000 33 1.4851 0.00000 34 1.5740 0.00000 35 1.6366 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3186 2.00000 2 -23.8484 2.00000 3 -23.6833 2.00000 4 -23.1765 2.00000 5 -14.2104 2.00000 6 -13.1831 2.00000 7 -12.8456 2.00000 8 -11.0724 2.00000 9 -10.6242 2.00000 10 -9.8459 2.00000 11 -9.6096 2.00000 12 -9.3003 2.00000 13 -9.2242 2.00000 14 -8.8456 2.00000 15 -8.7042 2.00000 16 -8.3655 2.00000 17 -8.1332 2.00000 18 -7.5954 2.00000 19 -7.4624 2.00000 20 -7.1707 2.00000 21 -6.9604 2.00000 22 -6.4884 2.00000 23 -6.1844 2.00212 24 -6.1726 2.00275 25 -5.8436 1.98815 26 0.0136 0.00000 27 0.3089 0.00000 28 0.4310 0.00000 29 0.7132 0.00000 30 0.7293 0.00000 31 1.0290 0.00000 32 1.2876 0.00000 33 1.3971 0.00000 34 1.5427 0.00000 35 1.7177 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3186 2.00000 2 -23.8484 2.00000 3 -23.6833 2.00000 4 -23.1764 2.00000 5 -14.2088 2.00000 6 -13.1842 2.00000 7 -12.8500 2.00000 8 -11.0642 2.00000 9 -10.5996 2.00000 10 -9.8951 2.00000 11 -9.6147 2.00000 12 -9.3180 2.00000 13 -9.2138 2.00000 14 -8.8331 2.00000 15 -8.7091 2.00000 16 -8.3071 2.00000 17 -8.1518 2.00000 18 -7.5961 2.00000 19 -7.4636 2.00000 20 -7.1707 2.00000 21 -6.9505 2.00000 22 -6.5132 2.00000 23 -6.1849 2.00209 24 -6.1678 2.00305 25 -5.8492 2.00106 26 0.1092 0.00000 27 0.2574 0.00000 28 0.4400 0.00000 29 0.5096 0.00000 30 0.9217 0.00000 31 1.0384 0.00000 32 1.1708 0.00000 33 1.4586 0.00000 34 1.6599 0.00000 35 1.7839 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3186 2.00000 2 -23.8484 2.00000 3 -23.6833 2.00000 4 -23.1764 2.00000 5 -14.2104 2.00000 6 -13.1831 2.00000 7 -12.8455 2.00000 8 -11.0725 2.00000 9 -10.6247 2.00000 10 -9.8471 2.00000 11 -9.6096 2.00000 12 -9.3001 2.00000 13 -9.2212 2.00000 14 -8.8455 2.00000 15 -8.7045 2.00000 16 -8.3664 2.00000 17 -8.1339 2.00000 18 -7.5955 2.00000 19 -7.4621 2.00000 20 -7.1695 2.00000 21 -6.9603 2.00000 22 -6.4889 2.00000 23 -6.1858 2.00205 24 -6.1722 2.00277 25 -5.8412 1.98216 26 0.0554 0.00000 27 0.2530 0.00000 28 0.5573 0.00000 29 0.6077 0.00000 30 0.6740 0.00000 31 0.8046 0.00000 32 1.2958 0.00000 33 1.4590 0.00000 34 1.6725 0.00000 35 1.7214 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.8483 2.00000 3 -23.6833 2.00000 4 -23.1765 2.00000 5 -14.2087 2.00000 6 -13.1842 2.00000 7 -12.8501 2.00000 8 -11.0640 2.00000 9 -10.5990 2.00000 10 -9.8938 2.00000 11 -9.6148 2.00000 12 -9.3181 2.00000 13 -9.2171 2.00000 14 -8.8325 2.00000 15 -8.7090 2.00000 16 -8.3066 2.00000 17 -8.1508 2.00000 18 -7.5960 2.00000 19 -7.4637 2.00000 20 -7.1710 2.00000 21 -6.9504 2.00000 22 -6.5129 2.00000 23 -6.1841 2.00213 24 -6.1677 2.00306 25 -5.8528 2.00851 26 0.1105 0.00000 27 0.3130 0.00000 28 0.5061 0.00000 29 0.6097 0.00000 30 0.9494 0.00000 31 1.0926 0.00000 32 1.1361 0.00000 33 1.3725 0.00000 34 1.5359 0.00000 35 1.6374 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.8484 2.00000 3 -23.6833 2.00000 4 -23.1763 2.00000 5 -14.2088 2.00000 6 -13.1842 2.00000 7 -12.8500 2.00000 8 -11.0641 2.00000 9 -10.5996 2.00000 10 -9.8951 2.00000 11 -9.6148 2.00000 12 -9.3179 2.00000 13 -9.2138 2.00000 14 -8.8327 2.00000 15 -8.7092 2.00000 16 -8.3072 2.00000 17 -8.1518 2.00000 18 -7.5960 2.00000 19 -7.4635 2.00000 20 -7.1700 2.00000 21 -6.9503 2.00000 22 -6.5137 2.00000 23 -6.1854 2.00207 24 -6.1675 2.00307 25 -5.8501 2.00286 26 0.1424 0.00000 27 0.2597 0.00000 28 0.4731 0.00000 29 0.6189 0.00000 30 0.8802 0.00000 31 1.0053 0.00000 32 1.2172 0.00000 33 1.3376 0.00000 34 1.5878 0.00000 35 1.6522 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.8484 2.00000 3 -23.6833 2.00000 4 -23.1763 2.00000 5 -14.2104 2.00000 6 -13.1831 2.00000 7 -12.8456 2.00000 8 -11.0724 2.00000 9 -10.6241 2.00000 10 -9.8458 2.00000 11 -9.6097 2.00000 12 -9.3004 2.00000 13 -9.2242 2.00000 14 -8.8453 2.00000 15 -8.7045 2.00000 16 -8.3656 2.00000 17 -8.1332 2.00000 18 -7.5953 2.00000 19 -7.4619 2.00000 20 -7.1702 2.00000 21 -6.9603 2.00000 22 -6.4885 2.00000 23 -6.1853 2.00207 24 -6.1717 2.00281 25 -5.8447 1.99068 26 0.0211 0.00000 27 0.3079 0.00000 28 0.5158 0.00000 29 0.7371 0.00000 30 0.8881 0.00000 31 0.9269 0.00000 32 1.2164 0.00000 33 1.3619 0.00000 34 1.3936 0.00000 35 1.7324 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3182 2.00000 2 -23.8480 2.00000 3 -23.6829 2.00000 4 -23.1760 2.00000 5 -14.2086 2.00000 6 -13.1840 2.00000 7 -12.8500 2.00000 8 -11.0637 2.00000 9 -10.5986 2.00000 10 -9.8935 2.00000 11 -9.6146 2.00000 12 -9.3177 2.00000 13 -9.2169 2.00000 14 -8.8318 2.00000 15 -8.7089 2.00000 16 -8.3061 2.00000 17 -8.1504 2.00000 18 -7.5954 2.00000 19 -7.4627 2.00000 20 -7.1700 2.00000 21 -6.9498 2.00000 22 -6.5125 2.00000 23 -6.1839 2.00214 24 -6.1668 2.00312 25 -5.8532 2.00938 26 0.1040 0.00000 27 0.3078 0.00000 28 0.5758 0.00000 29 0.6472 0.00000 30 1.0357 0.00000 31 1.1860 0.00000 32 1.2529 0.00000 33 1.2792 0.00000 34 1.4064 0.00000 35 1.5726 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 13.687 -16.771 -0.037 -0.022 0.006 0.046 0.028 -0.008 -16.771 20.580 0.047 0.028 -0.008 -0.059 -0.036 0.010 -0.037 0.047 -10.261 0.011 -0.047 12.677 -0.014 0.063 -0.022 0.028 0.011 -10.248 0.052 -0.014 12.660 -0.069 0.006 -0.008 -0.047 0.052 -10.362 0.063 -0.069 12.811 0.046 -0.059 12.677 -0.014 0.063 -15.581 0.019 -0.084 0.028 -0.036 -0.014 12.660 -0.069 0.019 -15.558 0.093 -0.008 0.010 0.063 -0.069 12.811 -0.084 0.093 -15.762 total augmentation occupancy for first ion, spin component: 1 3.017 0.577 0.129 0.078 -0.024 0.052 0.031 -0.009 0.577 0.140 0.120 0.072 -0.020 0.024 0.014 -0.004 0.129 0.120 2.274 -0.028 0.098 0.285 -0.016 0.065 0.078 0.072 -0.028 2.271 -0.096 -0.016 0.272 -0.069 -0.024 -0.020 0.098 -0.096 2.484 0.065 -0.069 0.425 0.052 0.024 0.285 -0.016 0.065 0.040 -0.005 0.019 0.031 0.014 -0.016 0.272 -0.069 -0.005 0.038 -0.019 -0.009 -0.004 0.065 -0.069 0.425 0.019 -0.019 0.081 ------------------------ 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 450.78015 1281.25326 -588.49101 -37.99732 -91.07959 -568.38494 Hartree 1083.68686 1717.66522 309.89660 -35.12821 -63.55612 -376.41609 E(xc) -204.21147 -203.78986 -204.98581 -0.01623 0.03322 -0.44709 Local -2107.08924 -3558.03688 -316.13563 73.33719 154.62212 929.72032 n-local 15.72805 14.61569 15.60170 1.67713 -1.57431 0.29158 augment 7.14257 6.88613 7.94181 -0.22243 0.18402 0.48964 Kinetic 739.90473 735.20322 766.11518 -4.72617 2.33947 16.05404 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.5252956 1.3298438 -2.5240975 -3.0760388 0.9688076 1.3074607 in kB -10.4546806 2.1306457 -4.0440518 -4.9283596 1.5522016 2.0947838 external PRESSURE = -4.1226956 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 ----------------------------------------------------------------------------------------------- -.508E+02 0.186E+03 0.752E+02 0.532E+02 -.201E+03 -.843E+02 -.231E+01 0.150E+02 0.904E+01 0.961E-04 -.318E-03 -.518E-04 -.188E+03 -.667E+02 -.119E+01 0.201E+03 0.728E+02 0.140E+02 -.129E+02 -.609E+01 -.129E+02 -.275E-03 0.206E-03 -.124E-03 0.130E+03 0.677E+02 -.168E+03 -.138E+03 -.734E+02 0.186E+03 0.798E+01 0.613E+01 -.175E+02 -.950E-04 0.167E-03 0.202E-03 0.148E+03 -.115E+03 0.979E+02 -.165E+03 0.120E+03 -.117E+03 0.175E+02 -.533E+01 0.193E+02 0.336E-03 0.235E-03 0.140E-03 0.975E+02 0.154E+03 -.515E+01 -.999E+02 -.157E+03 0.549E+01 0.235E+01 0.295E+01 -.404E+00 0.122E-04 -.130E-03 0.604E-04 -.167E+03 0.804E+02 0.594E+02 0.170E+03 -.803E+02 -.601E+02 -.343E+01 -.178E+00 0.771E+00 -.687E-05 -.185E-03 -.357E-04 0.952E+02 -.909E+02 -.136E+03 -.944E+02 0.929E+02 0.140E+03 -.473E+00 -.187E+01 -.349E+01 0.452E-04 0.561E-04 0.147E-03 -.523E+02 -.154E+03 0.842E+02 0.573E+02 0.155E+03 -.889E+02 -.552E+01 -.101E+01 0.462E+01 -.132E-03 0.218E-03 -.341E-04 0.717E+01 0.412E+02 -.321E+02 -.698E+01 -.439E+02 0.344E+02 -.904E-01 0.245E+01 -.217E+01 -.376E-05 -.475E-04 0.140E-04 0.398E+02 0.230E+02 0.311E+02 -.421E+02 -.236E+02 -.335E+02 0.221E+01 0.637E+00 0.223E+01 0.122E-04 -.300E-04 0.474E-05 -.270E+02 0.130E+02 0.484E+02 0.279E+02 -.135E+02 -.516E+02 -.886E+00 0.291E+00 0.311E+01 0.814E-05 -.255E-04 -.344E-04 -.452E+02 0.180E+02 -.245E+02 0.478E+02 -.189E+02 0.269E+02 -.234E+01 0.712E+00 -.221E+01 0.689E-05 -.120E-04 0.124E-04 0.452E+02 -.172E+02 -.255E+02 -.479E+02 0.181E+02 0.262E+02 0.286E+01 -.579E+00 -.114E+01 0.263E-04 0.460E-06 0.502E-04 -.168E+02 -.250E+02 -.490E+02 0.189E+02 0.260E+02 0.511E+02 -.211E+01 -.128E+01 -.192E+01 -.190E-04 0.273E-04 0.240E-04 -.121E+02 -.356E+02 -.812E+01 0.151E+02 0.380E+02 0.920E+01 -.386E+01 -.218E+01 -.130E+01 0.513E-05 0.175E-04 0.432E-05 -.176E+01 -.208E+02 0.521E+02 0.127E+01 0.213E+02 -.552E+02 0.374E+00 -.674E+00 0.310E+01 0.529E-05 0.425E-04 -.210E-05 -.346E+02 -.392E+02 -.480E+01 0.359E+02 0.412E+02 0.598E+01 -.214E+01 -.196E+01 -.761E+00 -.773E-04 0.291E-04 -.247E-04 0.305E+02 -.276E+02 0.700E+01 -.338E+02 0.264E+02 -.793E+01 0.409E+01 0.211E+01 0.117E+01 0.521E-04 0.319E-04 0.188E-04 ----------------------------------------------------------------------------------------------- -.125E+01 -.918E+01 0.458E+00 -.284E-13 0.355E-14 -.613E-13 0.127E+01 0.916E+01 -.460E+00 -.379E-05 0.283E-03 0.371E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74546 2.31360 4.90788 0.165846 0.089347 -0.091740 5.78874 4.81706 4.86900 -0.068428 -0.049777 -0.092503 2.88137 3.50440 6.50779 0.093777 0.345145 -0.028161 3.29607 5.77382 5.01393 0.874858 -0.351842 0.064933 3.29237 2.17398 5.65235 -0.060610 -0.300662 -0.070247 6.08153 3.22912 4.62407 -0.209034 -0.040790 0.054350 2.83984 5.14789 6.49466 0.299171 0.127577 0.125964 4.90424 6.14057 4.48680 -0.544649 -0.232052 -0.077669 3.34250 1.06941 6.62311 0.092162 -0.230948 0.172770 2.27045 1.89229 4.61709 -0.073605 0.070328 -0.131260 6.48597 3.07772 3.21299 0.072426 -0.220626 -0.183148 7.12858 2.89038 5.59823 0.244322 -0.234130 0.108577 1.46148 5.46044 6.99269 0.130311 0.227603 -0.460920 3.84946 5.74311 7.41753 -0.022196 -0.201863 0.237728 3.88538 8.11568 5.26088 -0.844485 0.268776 -0.220108 4.72072 6.43017 3.04099 -0.116341 -0.205797 -0.068255 5.91109 7.18281 4.93493 -0.838196 0.014367 0.420080 3.21562 7.76273 5.05563 0.804670 0.925344 0.239608 ----------------------------------------------------------------------------------- total drift: 0.017347 -0.020949 -0.001674 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4079095023 eV energy without entropy= -90.4213898068 energy(sigma->0) = -90.41240294 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.238 2.981 0.005 4.224 3 1.238 2.975 0.005 4.217 4 1.247 2.921 0.006 4.174 5 0.674 0.968 0.315 1.957 6 0.676 0.968 0.314 1.958 7 0.672 0.949 0.294 1.914 8 0.670 0.918 0.274 1.862 9 0.155 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.154 12 0.154 0.001 0.000 0.155 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.152 0.001 0.000 0.153 17 0.148 0.001 0.000 0.149 18 0.149 0.001 0.000 0.151 -------------------------------------------------- tot 9.17 15.66 1.22 26.05 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 157.658 User time (sec): 156.898 System time (sec): 0.760 Elapsed time (sec): 157.770 Maximum memory used (kb): 896320. Average memory used (kb): N/A Minor page faults: 143791 Major page faults: 0 Voluntary context switches: 2661