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 2024.09.29 22:59:32 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 0.468 0.240 0.472- 5 1.64 6 1.64 2 0.551 0.475 0.368- 6 1.64 8 1.64 3 0.334 0.380 0.658- 5 1.64 7 1.65 4 0.270 0.644 0.620- 18 0.97 7 1.65 5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.319 0.125 0.641- 5 1.49 10 0.213 0.260 0.465- 5 1.49 11 0.671 0.256 0.326- 6 1.48 12 0.683 0.355 0.551- 6 1.49 13 0.120 0.491 0.746- 7 1.49 14 0.341 0.544 0.847- 7 1.49 15 0.388 0.671 0.346- 8 1.49 16 0.618 0.703 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.346 0.704 0.619- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467703430 0.240458260 0.472341690 0.551470500 0.475297940 0.368448220 0.333736160 0.379846670 0.658265850 0.269847380 0.643765140 0.619693100 0.328329380 0.248941970 0.559058020 0.598284020 0.331341020 0.431014230 0.265182930 0.514799460 0.722687640 0.530030110 0.638090090 0.374308820 0.319275910 0.125226770 0.641267910 0.213374940 0.260198520 0.464926070 0.671205540 0.256345870 0.325817720 0.682938750 0.355153090 0.551401740 0.120234960 0.491478450 0.745773320 0.341316820 0.543845370 0.847308040 0.387523600 0.670556640 0.345772550 0.618049990 0.703069690 0.273358310 0.565175600 0.690367330 0.510248730 0.346406150 0.703735660 0.619366020 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) 0.46770343 0.24045826 0.47234169 0.55147050 0.47529794 0.36844822 0.33373616 0.37984667 0.65826585 0.26984738 0.64376514 0.61969310 0.32832938 0.24894197 0.55905802 0.59828402 0.33134102 0.43101423 0.26518293 0.51479946 0.72268764 0.53003011 0.63809009 0.37430882 0.31927591 0.12522677 0.64126791 0.21337494 0.26019852 0.46492607 0.67120554 0.25634587 0.32581772 0.68293875 0.35515309 0.55140174 0.12023496 0.49147845 0.74577332 0.34131682 0.54384537 0.84730804 0.38752360 0.67055664 0.34577255 0.61804999 0.70306969 0.27335831 0.56517560 0.69036733 0.51024873 0.34640615 0.70373566 0.61936602 position of ions in cartesian coordinates (Angst): 4.67703430 2.40458260 4.72341690 5.51470500 4.75297940 3.68448220 3.33736160 3.79846670 6.58265850 2.69847380 6.43765140 6.19693100 3.28329380 2.48941970 5.59058020 5.98284020 3.31341020 4.31014230 2.65182930 5.14799460 7.22687640 5.30030110 6.38090090 3.74308820 3.19275910 1.25226770 6.41267910 2.13374940 2.60198520 4.64926070 6.71205540 2.56345870 3.25817720 6.82938750 3.55153090 5.51401740 1.20234960 4.91478450 7.45773320 3.41316820 5.43845370 8.47308040 3.87523600 6.70556640 3.45772550 6.18049990 7.03069690 2.73358310 5.65175600 6.90367330 5.10248730 3.46406150 7.03735660 6.19366020 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1343 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3666795E+03 (-0.1429781E+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 = 878.41635790 -Hartree energ DENC = -2672.89621129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87757560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00527368 eigenvalues EBANDS = -271.43779679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.67946974 eV energy without entropy = 366.68474342 energy(sigma->0) = 366.68122763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3632314E+03 (-0.3497859E+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 = 878.41635790 -Hartree energ DENC = -2672.89621129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87757560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00217099 eigenvalues EBANDS = -634.67669060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.44802059 eV energy without entropy = 3.44584960 energy(sigma->0) = 3.44729693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9907119E+02 (-0.9872862E+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 = 878.41635790 -Hartree energ DENC = -2672.89621129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87757560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02031597 eigenvalues EBANDS = -733.76602067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.62316450 eV energy without entropy = -95.64348047 energy(sigma->0) = -95.62993649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4574403E+01 (-0.4564771E+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 = 878.41635790 -Hartree energ DENC = -2672.89621129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87757560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02612309 eigenvalues EBANDS = -738.34623038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19756708 eV energy without entropy = -100.22369017 energy(sigma->0) = -100.20627477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9153173E-01 (-0.9147861E-01) number of electron 50.0000094 magnetization augmentation part 2.6718383 magnetization Broyden mixing: rms(total) = 0.22220E+01 rms(broyden)= 0.22210E+01 rms(prec ) = 0.27320E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2672.89621129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87757560 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02568953 eigenvalues EBANDS = -738.43732854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28909881 eV energy without entropy = -100.31478834 energy(sigma->0) = -100.29766198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8612977E+01 (-0.3110554E+01) number of electron 50.0000078 magnetization augmentation part 2.1089214 magnetization Broyden mixing: rms(total) = 0.11684E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 1.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2775.83650469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63293408 PAW double counting = 3105.50784477 -3043.92229822 entropy T*S EENTRO = 0.01832506 eigenvalues EBANDS = -632.12793142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67612134 eV energy without entropy = -91.69444640 energy(sigma->0) = -91.68222969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8142668E+00 (-0.1829475E+00) number of electron 50.0000076 magnetization augmentation part 2.0224117 magnetization Broyden mixing: rms(total) = 0.48390E+00 rms(broyden)= 0.48383E+00 rms(prec ) = 0.59023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.1383 1.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2801.96013016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71638130 PAW double counting = 4729.89657495 -4668.42205493 entropy T*S EENTRO = 0.01719812 eigenvalues EBANDS = -607.16133296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86185458 eV energy without entropy = -90.87905270 energy(sigma->0) = -90.86758729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3814825E+00 (-0.5588020E-01) number of electron 50.0000077 magnetization augmentation part 2.0454214 magnetization Broyden mixing: rms(total) = 0.16789E+00 rms(broyden)= 0.16787E+00 rms(prec ) = 0.22856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2071 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2816.98973394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95644930 PAW double counting = 5446.34161526 -5384.86971480 entropy T*S EENTRO = 0.01663376 eigenvalues EBANDS = -592.98713080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48037212 eV energy without entropy = -90.49700588 energy(sigma->0) = -90.48591670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8556097E-01 (-0.1375150E-01) number of electron 50.0000077 magnetization augmentation part 2.0487967 magnetization Broyden mixing: rms(total) = 0.42992E-01 rms(broyden)= 0.42969E-01 rms(prec ) = 0.85386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5129 2.3636 1.1089 1.1089 1.4702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2833.06033867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98913601 PAW double counting = 5756.35586170 -5694.93963274 entropy T*S EENTRO = 0.01645783 eigenvalues EBANDS = -577.80780437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39481114 eV energy without entropy = -90.41126897 energy(sigma->0) = -90.40029708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5720817E-02 (-0.4520853E-02) number of electron 50.0000077 magnetization augmentation part 2.0378806 magnetization Broyden mixing: rms(total) = 0.31558E-01 rms(broyden)= 0.31545E-01 rms(prec ) = 0.54024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 2.2822 2.2822 0.9070 1.1153 1.1153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2841.70817697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35055065 PAW double counting = 5790.26725540 -5728.86523132 entropy T*S EENTRO = 0.01620590 eigenvalues EBANDS = -569.50120308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38909032 eV energy without entropy = -90.40529623 energy(sigma->0) = -90.39449229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3800258E-02 (-0.6788078E-03) number of electron 50.0000077 magnetization augmentation part 2.0398670 magnetization Broyden mixing: rms(total) = 0.14684E-01 rms(broyden)= 0.14682E-01 rms(prec ) = 0.32992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 2.6824 1.9547 1.0715 1.1079 1.2254 1.2254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2842.91262000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31198820 PAW double counting = 5739.74397347 -5678.31024400 entropy T*S EENTRO = 0.01608478 eigenvalues EBANDS = -568.29358212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39289058 eV energy without entropy = -90.40897537 energy(sigma->0) = -90.39825218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3422720E-02 (-0.6647984E-03) number of electron 50.0000077 magnetization augmentation part 2.0441329 magnetization Broyden mixing: rms(total) = 0.12277E-01 rms(broyden)= 0.12267E-01 rms(prec ) = 0.22712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 2.6919 2.5546 0.9499 1.1300 1.1300 1.1063 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2845.27704992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38037280 PAW double counting = 5737.05092733 -5675.60410656 entropy T*S EENTRO = 0.01601543 eigenvalues EBANDS = -566.01398148 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39631330 eV energy without entropy = -90.41232873 energy(sigma->0) = -90.40165178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2856026E-02 (-0.1143568E-03) number of electron 50.0000077 magnetization augmentation part 2.0436686 magnetization Broyden mixing: rms(total) = 0.78387E-02 rms(broyden)= 0.78382E-02 rms(prec ) = 0.14808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6712 3.4716 2.4992 2.0664 0.9270 1.0895 1.0895 1.1132 1.1132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2846.15650391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36390795 PAW double counting = 5716.64359741 -5655.19283312 entropy T*S EENTRO = 0.01600163 eigenvalues EBANDS = -565.12484839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39916933 eV energy without entropy = -90.41517096 energy(sigma->0) = -90.40450321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2948372E-02 (-0.1682864E-03) number of electron 50.0000077 magnetization augmentation part 2.0418260 magnetization Broyden mixing: rms(total) = 0.61146E-02 rms(broyden)= 0.61106E-02 rms(prec ) = 0.95646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7259 4.3753 2.5543 2.3162 1.1473 1.1473 1.0726 0.9015 1.0095 1.0095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2847.63390487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40119634 PAW double counting = 5729.02794376 -5667.57868185 entropy T*S EENTRO = 0.01595796 eigenvalues EBANDS = -563.68613813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40211770 eV energy without entropy = -90.41807566 energy(sigma->0) = -90.40743702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2234236E-02 (-0.4845502E-04) number of electron 50.0000077 magnetization augmentation part 2.0408928 magnetization Broyden mixing: rms(total) = 0.42439E-02 rms(broyden)= 0.42422E-02 rms(prec ) = 0.62387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7451 5.0735 2.6618 2.3134 1.0594 1.0594 1.3242 1.0875 1.0875 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.10845181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41179415 PAW double counting = 5732.44790255 -5671.00127078 entropy T*S EENTRO = 0.01592457 eigenvalues EBANDS = -563.22175970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40435194 eV energy without entropy = -90.42027650 energy(sigma->0) = -90.40966013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1062561E-02 (-0.5467120E-04) number of electron 50.0000077 magnetization augmentation part 2.0423976 magnetization Broyden mixing: rms(total) = 0.34436E-02 rms(broyden)= 0.34404E-02 rms(prec ) = 0.48612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 5.5942 2.8943 2.6157 1.6357 1.1282 1.1282 1.0461 1.0461 0.8664 0.9723 0.9723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.08340355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40226195 PAW double counting = 5728.41293543 -5666.96277405 entropy T*S EENTRO = 0.01591572 eigenvalues EBANDS = -563.24185909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40541450 eV energy without entropy = -90.42133022 energy(sigma->0) = -90.41071974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 732 total energy-change (2. order) :-0.9458858E-03 (-0.1814612E-04) number of electron 50.0000077 magnetization augmentation part 2.0426973 magnetization Broyden mixing: rms(total) = 0.21415E-02 rms(broyden)= 0.21408E-02 rms(prec ) = 0.28001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8040 6.2461 2.9671 2.4999 1.9725 0.9694 0.9694 1.1200 1.1200 0.9845 0.9845 0.9597 0.8545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.15287316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40080229 PAW double counting = 5729.43622976 -5667.98592134 entropy T*S EENTRO = 0.01592011 eigenvalues EBANDS = -563.17202713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40636038 eV energy without entropy = -90.42228050 energy(sigma->0) = -90.41166709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1863620E-03 (-0.5026097E-05) number of electron 50.0000077 magnetization augmentation part 2.0426601 magnetization Broyden mixing: rms(total) = 0.14394E-02 rms(broyden)= 0.14389E-02 rms(prec ) = 0.19145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8771 6.6223 3.4124 2.4539 2.3038 1.4592 1.1304 1.1304 1.0826 1.0826 0.9046 0.9046 0.9575 0.9575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.10207077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39734242 PAW double counting = 5728.81605122 -5667.36527951 entropy T*S EENTRO = 0.01591849 eigenvalues EBANDS = -563.22001768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40654675 eV energy without entropy = -90.42246523 energy(sigma->0) = -90.41185291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2551882E-03 (-0.5131762E-05) number of electron 50.0000077 magnetization augmentation part 2.0422357 magnetization Broyden mixing: rms(total) = 0.41711E-03 rms(broyden)= 0.41589E-03 rms(prec ) = 0.63674E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9116 7.2919 3.9106 2.6360 2.3041 1.5972 0.9569 0.9569 1.1109 1.1109 1.0775 1.0775 0.9816 0.8754 0.8754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.11908552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39836540 PAW double counting = 5730.54735255 -5669.09704995 entropy T*S EENTRO = 0.01591395 eigenvalues EBANDS = -563.20380746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40680193 eV energy without entropy = -90.42271589 energy(sigma->0) = -90.41210658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6095040E-04 (-0.4720969E-06) number of electron 50.0000077 magnetization augmentation part 2.0422054 magnetization Broyden mixing: rms(total) = 0.39795E-03 rms(broyden)= 0.39787E-03 rms(prec ) = 0.53250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9288 7.4924 4.1504 2.6611 2.2815 1.9703 0.9701 0.9701 1.1405 1.1405 1.1758 1.1758 0.9980 0.9980 0.9243 0.8829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.10700408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39798765 PAW double counting = 5730.61496686 -5669.16474464 entropy T*S EENTRO = 0.01591312 eigenvalues EBANDS = -563.21549088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40686288 eV energy without entropy = -90.42277600 energy(sigma->0) = -90.41216726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.4395338E-04 (-0.5103693E-06) number of electron 50.0000077 magnetization augmentation part 2.0422017 magnetization Broyden mixing: rms(total) = 0.20758E-03 rms(broyden)= 0.20752E-03 rms(prec ) = 0.26416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9908 7.7490 4.7369 2.7164 2.7164 1.9051 1.7879 0.9673 0.9673 1.1496 1.1496 1.1457 1.1457 0.9543 0.9543 0.9035 0.9035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.10041191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39796107 PAW double counting = 5730.33325497 -5668.88313488 entropy T*S EENTRO = 0.01591260 eigenvalues EBANDS = -563.22199779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40690684 eV energy without entropy = -90.42281944 energy(sigma->0) = -90.41221104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1877278E-04 (-0.3664951E-06) number of electron 50.0000077 magnetization augmentation part 2.0422687 magnetization Broyden mixing: rms(total) = 0.14855E-03 rms(broyden)= 0.14842E-03 rms(prec ) = 0.19023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9477 7.8054 4.8242 2.7803 2.7803 2.0835 1.7510 0.9733 0.9733 1.1521 1.1521 1.1043 1.1043 0.9835 0.9835 0.9011 0.9011 0.8577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.08865311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39733156 PAW double counting = 5729.77719620 -5668.32699851 entropy T*S EENTRO = 0.01591152 eigenvalues EBANDS = -563.23322237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40692561 eV energy without entropy = -90.42283713 energy(sigma->0) = -90.41222945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2198990E-05 (-0.5460750E-07) number of electron 50.0000077 magnetization augmentation part 2.0422687 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.41635790 -Hartree energ DENC = -2848.09133743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39748145 PAW double counting = 5729.78028956 -5668.33012252 entropy T*S EENTRO = 0.01591117 eigenvalues EBANDS = -563.23065913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40692781 eV energy without entropy = -90.42283898 energy(sigma->0) = -90.41223153 -------------------------------------------------------------------------------------------------------- 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 -79.6495 2 -79.7001 3 -79.6867 4 -79.6365 5 -93.1297 6 -93.0852 7 -92.9938 8 -92.7982 9 -39.6749 10 -39.6554 11 -39.6258 12 -39.6173 13 -39.6144 14 -39.6309 15 -39.6875 16 -39.7329 17 -39.8370 18 -43.9296 E-fermi : -5.7808 XC(G=0): -2.6512 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2097 2.00000 2 -24.0042 2.00000 3 -23.6708 2.00000 4 -23.3367 2.00000 5 -14.0677 2.00000 6 -13.4581 2.00000 7 -12.6095 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0.163E+02 0.165E+02 0.297E+02 -.464E-03 0.485E-03 0.154E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67703 2.40458 4.72342 -0.012982 0.018283 0.015312 5.51471 4.75298 3.68448 0.015874 -0.023270 -0.021379 3.33736 3.79847 6.58266 -0.045581 -0.059952 -0.014663 2.69847 6.43765 6.19693 0.049839 0.121593 -0.006675 3.28329 2.48942 5.59058 0.025233 0.018873 0.001810 5.98284 3.31341 4.31014 0.017260 0.001246 -0.022433 2.65183 5.14799 7.22688 -0.023469 0.049068 0.032966 5.30030 6.38090 3.74309 -0.039539 0.018758 -0.028246 3.19276 1.25227 6.41268 -0.006856 0.021552 0.008330 2.13375 2.60199 4.64926 0.000963 0.008207 0.012184 6.71206 2.56346 3.25818 0.013878 -0.009932 -0.011740 6.82939 3.55153 5.51402 -0.009139 0.009768 0.005749 1.20235 4.91478 7.45773 0.020042 -0.055133 0.018327 3.41317 5.43845 8.47308 -0.022239 0.011588 0.018238 3.87524 6.70557 3.45773 0.017683 -0.000820 -0.032033 6.18050 7.03070 2.73358 0.039488 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2.947 0.010 4.201 5 0.671 0.956 0.305 1.933 6 0.671 0.958 0.309 1.938 7 0.673 0.961 0.301 1.936 8 0.687 0.979 0.206 1.872 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 162.804 User time (sec): 161.996 System time (sec): 0.808 Elapsed time (sec): 162.917 Maximum memory used (kb): 890108. Average memory used (kb): N/A Minor page faults: 172720 Major page faults: 0 Voluntary context switches: 2982