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 23:33:28 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 0.472 0.213 0.495- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.539- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.340 0.103 0.682- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.150 0.538 0.655- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.76 16 0.476 0.678 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 15 0.76 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) 0.472405960 0.212571840 0.494568990 0.559917240 0.451604490 0.402209140 0.329076170 0.355135540 0.674610290 0.367915710 0.585219490 0.538756090 0.336211700 0.216219720 0.586454630 0.603039530 0.298882020 0.445066460 0.296653400 0.516310740 0.669233500 0.506692770 0.599083870 0.451065180 0.340169050 0.102528640 0.681706760 0.218265850 0.209012260 0.496066110 0.658760640 0.232117050 0.324790360 0.701902670 0.306740780 0.556442870 0.150264470 0.538350220 0.655353230 0.351314890 0.576828820 0.793684730 0.323668000 0.878056420 0.412994660 0.475963300 0.678164220 0.329545960 0.610657520 0.663675460 0.536123900 0.307207310 0.852016360 0.482385120 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) 0.47240596 0.21257184 0.49456899 0.55991724 0.45160449 0.40220914 0.32907617 0.35513554 0.67461029 0.36791571 0.58521949 0.53875609 0.33621170 0.21621972 0.58645463 0.60303953 0.29888202 0.44506646 0.29665340 0.51631074 0.66923350 0.50669277 0.59908387 0.45106518 0.34016905 0.10252864 0.68170676 0.21826585 0.20901226 0.49606611 0.65876064 0.23211705 0.32479036 0.70190267 0.30674078 0.55644287 0.15026447 0.53835022 0.65535323 0.35131489 0.57682882 0.79368473 0.32366800 0.87805642 0.41299466 0.47596330 0.67816422 0.32954596 0.61065752 0.66367546 0.53612390 0.30720731 0.85201636 0.48238512 position of ions in cartesian coordinates (Angst): 4.72405960 2.12571840 4.94568990 5.59917240 4.51604490 4.02209140 3.29076170 3.55135540 6.74610290 3.67915710 5.85219490 5.38756090 3.36211700 2.16219720 5.86454630 6.03039530 2.98882020 4.45066460 2.96653400 5.16310740 6.69233500 5.06692770 5.99083870 4.51065180 3.40169050 1.02528640 6.81706760 2.18265850 2.09012260 4.96066110 6.58760640 2.32117050 3.24790360 7.01902670 3.06740780 5.56442870 1.50264470 5.38350220 6.55353230 3.51314890 5.76828820 7.93684730 3.23668000 8.78056420 4.12994660 4.75963300 6.78164220 3.29545960 6.10657520 6.63675460 5.36123900 3.07207310 8.52016360 4.82385120 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4067 (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) : 0.3748221E+03 (-0.1428095E+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 = 1080.56397004 -Hartree energ DENC = -2871.85648774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09580441 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01677354 eigenvalues EBANDS = -266.72280699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.82207124 eV energy without entropy = 374.80529770 energy(sigma->0) = 374.81648006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722450E+03 (-0.3598744E+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 = 1080.56397004 -Hartree energ DENC = -2871.85648774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09580441 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00540112 eigenvalues EBANDS = -638.95648266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.57702315 eV energy without entropy = 2.57162203 energy(sigma->0) = 2.57522277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9926349E+02 (-0.9892620E+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 = 1080.56397004 -Hartree energ DENC = -2871.85648774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09580441 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01438689 eigenvalues EBANDS = -738.22895636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68646478 eV energy without entropy = -96.70085167 energy(sigma->0) = -96.69126041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4538461E+01 (-0.4529248E+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 = 1080.56397004 -Hartree energ DENC = -2871.85648774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09580441 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846849 eigenvalues EBANDS = -742.77149911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22492593 eV energy without entropy = -101.24339442 energy(sigma->0) = -101.23108210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8987667E-01 (-0.8983792E-01) number of electron 49.9999978 magnetization augmentation part 2.6987447 magnetization Broyden mixing: rms(total) = 0.22693E+01 rms(broyden)= 0.22685E+01 rms(prec ) = 0.27722E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -2871.85648774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09580441 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01815255 eigenvalues EBANDS = -742.86105985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31480261 eV energy without entropy = -101.33295516 energy(sigma->0) = -101.32085346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8652308E+01 (-0.3085814E+01) number of electron 49.9999981 magnetization augmentation part 2.1310670 magnetization Broyden mixing: rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01 rms(prec ) = 0.13226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1903 1.1903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -2973.85249243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92067512 PAW double counting = 3158.12630562 -3096.51790830 entropy T*S EENTRO = 0.01698176 eigenvalues EBANDS = -637.55517717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66249416 eV energy without entropy = -92.67947592 energy(sigma->0) = -92.66815475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8636900E+00 (-0.1721594E+00) number of electron 49.9999981 magnetization augmentation part 2.0443797 magnetization Broyden mixing: rms(total) = 0.47974E+00 rms(broyden)= 0.47968E+00 rms(prec ) = 0.58376E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.1156 1.4379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3000.37963573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10021555 PAW double counting = 4879.17651523 -4817.69468248 entropy T*S EENTRO = 0.01519911 eigenvalues EBANDS = -612.21553710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79880420 eV energy without entropy = -91.81400331 energy(sigma->0) = -91.80387057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3766687E+00 (-0.5443533E-01) number of electron 49.9999981 magnetization augmentation part 2.0637622 magnetization Broyden mixing: rms(total) = 0.16295E+00 rms(broyden)= 0.16294E+00 rms(prec ) = 0.22252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4728 2.1951 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3016.01078458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39679702 PAW double counting = 5649.78065225 -5588.30932743 entropy T*S EENTRO = 0.01407703 eigenvalues EBANDS = -597.49267106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42213553 eV energy without entropy = -91.43621256 energy(sigma->0) = -91.42682787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8296145E-01 (-0.1306163E-01) number of electron 49.9999981 magnetization augmentation part 2.0658231 magnetization Broyden mixing: rms(total) = 0.42270E-01 rms(broyden)= 0.42249E-01 rms(prec ) = 0.85972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 2.4483 1.0969 1.0969 1.6943 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3031.87454466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40156081 PAW double counting = 5952.70904284 -5891.29115513 entropy T*S EENTRO = 0.01405521 eigenvalues EBANDS = -582.49725438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33917408 eV energy without entropy = -91.35322929 energy(sigma->0) = -91.34385915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8998770E-02 (-0.4582730E-02) number of electron 49.9999981 magnetization augmentation part 2.0551846 magnetization Broyden mixing: rms(total) = 0.30408E-01 rms(broyden)= 0.30396E-01 rms(prec ) = 0.53536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6585 2.5040 2.5040 0.9552 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3041.93376594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79436815 PAW double counting = 5966.56314552 -5905.15999408 entropy T*S EENTRO = 0.01437152 eigenvalues EBANDS = -572.80742170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33017530 eV energy without entropy = -91.34454682 energy(sigma->0) = -91.33496581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4693596E-02 (-0.1377402E-02) number of electron 49.9999981 magnetization augmentation part 2.0628772 magnetization Broyden mixing: rms(total) = 0.15377E-01 rms(broyden)= 0.15369E-01 rms(prec ) = 0.30447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6762 2.8225 1.9876 1.9876 0.9493 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3043.13274564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69157517 PAW double counting = 5880.39287849 -5818.94072135 entropy T*S EENTRO = 0.01431518 eigenvalues EBANDS = -571.55929199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33486890 eV energy without entropy = -91.34918408 energy(sigma->0) = -91.33964063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2893213E-02 (-0.3040950E-03) number of electron 49.9999981 magnetization augmentation part 2.0629600 magnetization Broyden mixing: rms(total) = 0.11325E-01 rms(broyden)= 0.11324E-01 rms(prec ) = 0.19440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7877 3.6494 2.5471 2.0308 0.9714 1.0162 1.1494 1.1494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3046.20884505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79723785 PAW double counting = 5902.28434960 -5840.83062041 entropy T*S EENTRO = 0.01426960 eigenvalues EBANDS = -568.59327493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33776211 eV energy without entropy = -91.35203171 energy(sigma->0) = -91.34251865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3793379E-02 (-0.1669522E-03) number of electron 49.9999981 magnetization augmentation part 2.0601618 magnetization Broyden mixing: rms(total) = 0.44272E-02 rms(broyden)= 0.44231E-02 rms(prec ) = 0.88377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8668 4.3662 2.4978 2.2647 1.4769 0.9551 1.0591 1.1574 1.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3047.84118057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81477288 PAW double counting = 5903.48565033 -5842.03358492 entropy T*S EENTRO = 0.01431444 eigenvalues EBANDS = -566.98064888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34155549 eV energy without entropy = -91.35586993 energy(sigma->0) = -91.34632697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3469584E-02 (-0.6098419E-04) number of electron 49.9999981 magnetization augmentation part 2.0601057 magnetization Broyden mixing: rms(total) = 0.31801E-02 rms(broyden)= 0.31781E-02 rms(prec ) = 0.53038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9303 5.5431 2.6673 2.3623 1.5918 0.9163 1.0735 1.0735 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.40717903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81886298 PAW double counting = 5909.03717452 -5847.58543825 entropy T*S EENTRO = 0.01435394 eigenvalues EBANDS = -566.42192047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34502508 eV energy without entropy = -91.35937902 energy(sigma->0) = -91.34980972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1368664E-02 (-0.1409067E-04) number of electron 49.9999981 magnetization augmentation part 2.0595623 magnetization Broyden mixing: rms(total) = 0.34152E-02 rms(broyden)= 0.34148E-02 rms(prec ) = 0.47603E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9584 6.0444 2.7230 2.2397 1.9304 1.2395 1.2395 0.9489 0.9489 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.61915522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82400702 PAW double counting = 5910.55299207 -5849.10309547 entropy T*S EENTRO = 0.01433558 eigenvalues EBANDS = -566.21459895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34639374 eV energy without entropy = -91.36072932 energy(sigma->0) = -91.35117227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1312820E-02 (-0.3508983E-04) number of electron 49.9999981 magnetization augmentation part 2.0606872 magnetization Broyden mixing: rms(total) = 0.20475E-02 rms(broyden)= 0.20453E-02 rms(prec ) = 0.28496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9972 6.8572 3.1927 2.5165 1.9870 1.1553 1.1553 1.1814 0.9589 0.9589 1.0028 1.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.44689036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80906331 PAW double counting = 5902.74677500 -5841.29393420 entropy T*S EENTRO = 0.01429896 eigenvalues EBANDS = -566.37614049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34770656 eV energy without entropy = -91.36200552 energy(sigma->0) = -91.35247288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2904929E-03 (-0.4270632E-05) number of electron 49.9999981 magnetization augmentation part 2.0606639 magnetization Broyden mixing: rms(total) = 0.13948E-02 rms(broyden)= 0.13946E-02 rms(prec ) = 0.18325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9619 6.9606 3.2223 2.5159 2.2129 1.0603 1.0603 1.4120 1.1221 1.1221 0.9178 0.9683 0.9683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.46494727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80962351 PAW double counting = 5904.14080247 -5842.68853358 entropy T*S EENTRO = 0.01431783 eigenvalues EBANDS = -566.35838124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34799705 eV energy without entropy = -91.36231488 energy(sigma->0) = -91.35276966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2610860E-03 (-0.6459789E-05) number of electron 49.9999981 magnetization augmentation part 2.0607456 magnetization Broyden mixing: rms(total) = 0.13502E-02 rms(broyden)= 0.13495E-02 rms(prec ) = 0.16829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0121 7.2914 3.9924 2.5369 2.3826 1.8025 1.1312 1.1312 1.0619 1.0619 0.9216 0.9216 0.9611 0.9611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.41025136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80681984 PAW double counting = 5903.59359094 -5842.14087124 entropy T*S EENTRO = 0.01432977 eigenvalues EBANDS = -566.41099732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34825814 eV energy without entropy = -91.36258790 energy(sigma->0) = -91.35303473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8973371E-04 (-0.1286048E-05) number of electron 49.9999981 magnetization augmentation part 2.0605247 magnetization Broyden mixing: rms(total) = 0.61089E-03 rms(broyden)= 0.61073E-03 rms(prec ) = 0.78082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0131 7.6094 4.2966 2.7212 2.4065 1.8970 0.9891 0.9891 1.1606 1.1606 1.0466 1.0466 0.9362 0.9620 0.9620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.43110020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80857065 PAW double counting = 5904.76739936 -5843.31533896 entropy T*S EENTRO = 0.01432558 eigenvalues EBANDS = -566.39132552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34834787 eV energy without entropy = -91.36267345 energy(sigma->0) = -91.35312307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3735864E-04 (-0.1108527E-05) number of electron 49.9999981 magnetization augmentation part 2.0603689 magnetization Broyden mixing: rms(total) = 0.17134E-03 rms(broyden)= 0.17049E-03 rms(prec ) = 0.25398E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0511 7.8579 4.6229 2.7773 2.5791 1.9082 1.9082 0.9983 0.9983 1.1404 1.1404 1.0630 1.0630 0.9189 0.9189 0.8721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.44187007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80941662 PAW double counting = 5905.14369616 -5843.69184215 entropy T*S EENTRO = 0.01432149 eigenvalues EBANDS = -566.38122850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34838523 eV energy without entropy = -91.36270672 energy(sigma->0) = -91.35315906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2606434E-04 (-0.4247723E-06) number of electron 49.9999981 magnetization augmentation part 2.0603781 magnetization Broyden mixing: rms(total) = 0.17561E-03 rms(broyden)= 0.17552E-03 rms(prec ) = 0.22176E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0346 7.9269 4.8999 2.8650 2.7270 2.1903 1.8690 0.9969 0.9969 1.1509 1.1509 1.0407 1.0407 0.9220 0.9220 0.9271 0.9271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.43567285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80909810 PAW double counting = 5905.20965695 -5843.75780318 entropy T*S EENTRO = 0.01431990 eigenvalues EBANDS = -566.38713145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34841130 eV energy without entropy = -91.36273120 energy(sigma->0) = -91.35318460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4047100E-05 (-0.8471873E-07) number of electron 49.9999981 magnetization augmentation part 2.0603781 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.56397004 -Hartree energ DENC = -3048.43820091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80925463 PAW double counting = 5905.24207434 -5843.79023486 entropy T*S EENTRO = 0.01432078 eigenvalues EBANDS = -566.38475056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34841534 eV energy without entropy = -91.36273613 energy(sigma->0) = -91.35318894 -------------------------------------------------------------------------------------------------------- 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 -79.6907 2 -79.7066 3 -79.7258 4 -79.7189 5 -93.1421 6 -93.1325 7 -93.1431 8 -93.1407 9 -39.6952 10 -39.6659 11 -39.6928 12 -39.6384 13 -39.6936 14 -39.6875 15 -40.3336 16 -39.6954 17 -39.6651 18 -40.3432 E-fermi : -5.7235 XC(G=0): -2.5954 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3228 2.00000 2 -23.7993 2.00000 3 -23.7875 2.00000 4 -23.2429 2.00000 5 -14.2762 2.00000 6 -13.0484 2.00000 7 -13.0344 2.00000 8 -11.0453 2.00000 9 -10.2957 2.00000 10 -9.6769 2.00000 11 -9.4153 2.00000 12 -9.1956 2.00000 13 -9.1316 2.00000 14 -8.9585 2.00000 15 -8.7948 2.00000 16 -8.4833 2.00000 17 -8.1228 2.00000 18 -7.6973 2.00000 19 -7.6003 2.00000 20 -7.1481 2.00000 21 -6.9681 2.00000 22 -6.8340 2.00000 23 -6.2368 2.00171 24 -6.1758 2.00628 25 -5.8863 1.98712 26 0.1885 0.00000 27 0.4034 0.00000 28 0.4991 0.00000 29 0.6086 0.00000 30 0.7645 0.00000 31 1.3058 0.00000 32 1.4025 0.00000 33 1.4937 0.00000 34 1.5341 0.00000 35 1.7714 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3233 2.00000 2 -23.7997 2.00000 3 -23.7881 2.00000 4 -23.2434 2.00000 5 -14.2764 2.00000 6 -13.0488 2.00000 7 -13.0348 2.00000 8 -11.0458 2.00000 9 -10.2941 2.00000 10 -9.6789 2.00000 11 -9.4150 2.00000 12 -9.1968 2.00000 13 -9.1324 2.00000 14 -8.9590 2.00000 15 -8.7948 2.00000 16 -8.4838 2.00000 17 -8.1233 2.00000 18 -7.6980 2.00000 19 -7.6014 2.00000 20 -7.1494 2.00000 21 -6.9691 2.00000 22 -6.8350 2.00000 23 -6.2336 2.00184 24 -6.1756 2.00630 25 -5.8937 2.00399 26 0.3211 0.00000 27 0.3411 0.00000 28 0.6093 0.00000 29 0.6744 0.00000 30 0.7269 0.00000 31 0.9375 0.00000 32 1.4331 0.00000 33 1.4535 0.00000 34 1.6730 0.00000 35 1.7274 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.355E+02 0.189E+03 0.586E+02 0.364E+02 -.207E+03 -.670E+02 -.101E+01 0.175E+02 0.839E+01 0.803E-04 0.144E-03 0.205E-03 -.118E+03 -.407E+02 0.167E+03 0.120E+03 0.416E+02 -.185E+03 -.195E+01 -.881E+00 0.183E+02 0.210E-03 0.204E-03 -.602E-03 0.714E+02 0.536E+02 -.190E+03 -.665E+02 -.581E+02 0.208E+03 -.498E+01 0.451E+01 -.183E+02 -.281E-04 -.985E-04 0.730E-03 0.958E+02 -.157E+03 0.216E+02 -.109E+03 0.168E+03 -.306E+02 0.131E+02 -.108E+02 0.882E+01 -.178E-05 0.153E-03 0.456E-04 0.113E+03 0.141E+03 -.264E+02 -.116E+03 -.143E+03 0.264E+02 0.259E+01 0.229E+01 -.300E-02 -.441E-03 0.469E-03 0.708E-03 -.169E+03 0.768E+02 0.414E+02 0.172E+03 -.779E+02 -.412E+02 -.328E+01 0.103E+01 -.162E+00 0.241E-03 0.816E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3484153430 eV energy without entropy= -91.3627361259 energy(sigma->0) = -91.35318894 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.236 2.975 0.005 4.215 3 1.236 2.972 0.005 4.213 4 1.236 2.975 0.005 4.216 5 0.673 0.956 0.305 1.934 6 0.672 0.957 0.307 1.935 7 0.673 0.959 0.308 1.940 8 0.673 0.956 0.305 1.933 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 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 0.155 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.703 User time (sec): 157.943 System time (sec): 0.760 Elapsed time (sec): 158.877 Maximum memory used (kb): 888952. Average memory used (kb): N/A Minor page faults: 174659 Major page faults: 0 Voluntary context switches: 2257