vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:04:39 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 0.470 0.228 0.490- 6 1.64 5 1.64 2 0.559 0.472 0.418- 6 1.61 8 1.64 3 0.322 0.354 0.675- 5 1.64 7 1.65 4 0.351 0.576 0.525- 7 1.65 8 1.70 5 0.330 0.224 0.575- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.600 0.319 0.449- 11 1.48 12 1.49 2 1.61 1 1.64 7 0.293 0.516 0.668- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.495 0.620 0.445- 16 1.51 17 1.51 2 1.64 4 1.70 9 0.329 0.101 0.657- 5 1.49 10 0.214 0.226 0.480- 5 1.49 11 0.654 0.263 0.324- 6 1.48 12 0.699 0.322 0.561- 6 1.49 13 0.146 0.537 0.675- 7 1.49 14 0.362 0.578 0.784- 7 1.49 15 0.380 0.802 0.466- 16 0.487 0.681 0.307- 8 1.51 17 0.591 0.699 0.531- 8 1.51 18 0.329 0.754 0.501- 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) 0.470284810 0.228299440 0.489901680 0.558944340 0.471752600 0.417945330 0.322285680 0.353939820 0.675276580 0.350822650 0.576163790 0.525300430 0.329710870 0.224355570 0.574612360 0.600400010 0.319315580 0.449216730 0.292912450 0.515629250 0.667543850 0.494623450 0.620212980 0.445115640 0.328994870 0.100707490 0.657035400 0.213944660 0.225840680 0.480171100 0.654261360 0.263208020 0.323799770 0.698876540 0.321524370 0.560573560 0.145685530 0.536850920 0.674776580 0.361993090 0.578352840 0.783984050 0.379888250 0.802047630 0.466431560 0.486789420 0.680618490 0.307157160 0.590729780 0.699351250 0.530735050 0.328938330 0.754347200 0.501481160 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) 0.47028481 0.22829944 0.48990168 0.55894434 0.47175260 0.41794533 0.32228568 0.35393982 0.67527658 0.35082265 0.57616379 0.52530043 0.32971087 0.22435557 0.57461236 0.60040001 0.31931558 0.44921673 0.29291245 0.51562925 0.66754385 0.49462345 0.62021298 0.44511564 0.32899487 0.10070749 0.65703540 0.21394466 0.22584068 0.48017110 0.65426136 0.26320802 0.32379977 0.69887654 0.32152437 0.56057356 0.14568553 0.53685092 0.67477658 0.36199309 0.57835284 0.78398405 0.37988825 0.80204763 0.46643156 0.48678942 0.68061849 0.30715716 0.59072978 0.69935125 0.53073505 0.32893833 0.75434720 0.50148116 position of ions in cartesian coordinates (Angst): 4.70284810 2.28299440 4.89901680 5.58944340 4.71752600 4.17945330 3.22285680 3.53939820 6.75276580 3.50822650 5.76163790 5.25300430 3.29710870 2.24355570 5.74612360 6.00400010 3.19315580 4.49216730 2.92912450 5.15629250 6.67543850 4.94623450 6.20212980 4.45115640 3.28994870 1.00707490 6.57035400 2.13944660 2.25840680 4.80171100 6.54261360 2.63208020 3.23799770 6.98876540 3.21524370 5.60573560 1.45685530 5.36850920 6.74776580 3.61993090 5.78352840 7.83984050 3.79888250 8.02047630 4.66431560 4.86789420 6.80618490 3.07157160 5.90729780 6.99351250 5.30735050 3.28938330 7.54347200 5.01481160 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1351 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3756873E+03 (-0.1431069E+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 = 1157.24008784 -Hartree energ DENC = -2947.19193268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59535308 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00047209 eigenvalues EBANDS = -267.68059484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.68725930 eV energy without entropy = 375.68773138 energy(sigma->0) = 375.68741666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3718855E+03 (-0.3599261E+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 = 1157.24008784 -Hartree energ DENC = -2947.19193268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59535308 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00726695 eigenvalues EBANDS = -639.57382332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.80176986 eV energy without entropy = 3.79450290 energy(sigma->0) = 3.79934754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9936737E+02 (-0.9904060E+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 = 1157.24008784 -Hartree energ DENC = -2947.19193268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59535308 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01731064 eigenvalues EBANDS = -738.95123790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56560104 eV energy without entropy = -95.58291168 energy(sigma->0) = -95.57137125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4747067E+01 (-0.4734763E+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 = 1157.24008784 -Hartree energ DENC = -2947.19193268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59535308 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02403894 eigenvalues EBANDS = -743.70503297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31266780 eV energy without entropy = -100.33670674 energy(sigma->0) = -100.32068078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9782691E-01 (-0.9777970E-01) number of electron 50.0000099 magnetization augmentation part 2.7011410 magnetization Broyden mixing: rms(total) = 0.22625E+01 rms(broyden)= 0.22616E+01 rms(prec ) = 0.27636E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -2947.19193268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59535308 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02359215 eigenvalues EBANDS = -743.80241308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41049471 eV energy without entropy = -100.43408686 energy(sigma->0) = -100.41835876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8592883E+01 (-0.3077702E+01) number of electron 50.0000084 magnetization augmentation part 2.1386168 magnetization Broyden mixing: rms(total) = 0.11784E+01 rms(broyden)= 0.11781E+01 rms(prec ) = 0.13090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1933 1.1933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3049.75773157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.30425047 PAW double counting = 3150.70509106 -3089.09297520 entropy T*S EENTRO = 0.03256010 eigenvalues EBANDS = -637.88404538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81761149 eV energy without entropy = -91.85017158 energy(sigma->0) = -91.82846485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8157192E+00 (-0.1753527E+00) number of electron 50.0000083 magnetization augmentation part 2.0461619 magnetization Broyden mixing: rms(total) = 0.48018E+00 rms(broyden)= 0.48011E+00 rms(prec ) = 0.58453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 1.1300 1.4095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3077.49594120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44363824 PAW double counting = 4859.15431331 -4797.67394702 entropy T*S EENTRO = 0.03089428 eigenvalues EBANDS = -611.33608891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00189228 eV energy without entropy = -91.03278656 energy(sigma->0) = -91.01219037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3774626E+00 (-0.4949879E-01) number of electron 50.0000084 magnetization augmentation part 2.0656549 magnetization Broyden mixing: rms(total) = 0.16899E+00 rms(broyden)= 0.16898E+00 rms(prec ) = 0.23046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.2027 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3093.11474325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66494500 PAW double counting = 5594.18073132 -5532.70112168 entropy T*S EENTRO = 0.02591705 eigenvalues EBANDS = -596.55539714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62442967 eV energy without entropy = -90.65034672 energy(sigma->0) = -90.63306869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.9235231E-01 (-0.1391800E-01) number of electron 50.0000083 magnetization augmentation part 2.0687918 magnetization Broyden mixing: rms(total) = 0.41888E-01 rms(broyden)= 0.41866E-01 rms(prec ) = 0.86471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 2.3763 1.1034 1.1034 1.5903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3109.49955790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67916533 PAW double counting = 5908.87297681 -5847.44409808 entropy T*S EENTRO = 0.02335562 eigenvalues EBANDS = -581.03915817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53207736 eV energy without entropy = -90.55543298 energy(sigma->0) = -90.53986256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.8873260E-02 (-0.3935430E-02) number of electron 50.0000083 magnetization augmentation part 2.0594092 magnetization Broyden mixing: rms(total) = 0.29644E-01 rms(broyden)= 0.29633E-01 rms(prec ) = 0.54898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6447 2.4532 2.4532 0.9645 1.1764 1.1764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3118.60268234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03094398 PAW double counting = 5918.26688558 -5856.85024580 entropy T*S EENTRO = 0.02320485 eigenvalues EBANDS = -572.26654940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52320410 eV energy without entropy = -90.54640895 energy(sigma->0) = -90.53093905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4315044E-02 (-0.1424458E-02) number of electron 50.0000083 magnetization augmentation part 2.0667420 magnetization Broyden mixing: rms(total) = 0.17462E-01 rms(broyden)= 0.17450E-01 rms(prec ) = 0.32682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 2.5502 2.3373 1.0268 1.0268 1.1519 1.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3121.00241818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98903070 PAW double counting = 5842.16395379 -5780.70103024 entropy T*S EENTRO = 0.02396088 eigenvalues EBANDS = -569.87625514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52751914 eV energy without entropy = -90.55148003 energy(sigma->0) = -90.53550610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1164084E-02 (-0.2061904E-03) number of electron 50.0000083 magnetization augmentation part 2.0647871 magnetization Broyden mixing: rms(total) = 0.12011E-01 rms(broyden)= 0.12010E-01 rms(prec ) = 0.24150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6257 2.7214 2.7214 0.9404 1.3215 1.3215 1.1769 1.1769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3122.96189831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06419326 PAW double counting = 5859.00055600 -5797.54255933 entropy T*S EENTRO = 0.02337467 eigenvalues EBANDS = -567.98758854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52868323 eV energy without entropy = -90.55205789 energy(sigma->0) = -90.53647478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 694 total energy-change (2. order) :-0.5216424E-02 (-0.5905849E-03) number of electron 50.0000083 magnetization augmentation part 2.0619254 magnetization Broyden mixing: rms(total) = 0.98951E-02 rms(broyden)= 0.98840E-02 rms(prec ) = 0.15363E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6014 3.3371 2.5452 1.7765 0.9146 1.1000 1.1000 1.0188 1.0188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3125.33296395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09636597 PAW double counting = 5856.88292465 -5795.41682263 entropy T*S EENTRO = 0.02152973 eigenvalues EBANDS = -565.66017245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53389965 eV energy without entropy = -90.55542938 energy(sigma->0) = -90.54107623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.9793709E-03 (-0.1037882E-03) number of electron 50.0000083 magnetization augmentation part 2.0632026 magnetization Broyden mixing: rms(total) = 0.77093E-02 rms(broyden)= 0.77088E-02 rms(prec ) = 0.11894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6399 3.9363 2.4854 2.2644 1.1500 1.1500 0.9372 0.9372 0.9493 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3125.69602167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09918603 PAW double counting = 5856.37885873 -5794.91002550 entropy T*S EENTRO = 0.02171891 eigenvalues EBANDS = -565.30383456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53487902 eV energy without entropy = -90.55659793 energy(sigma->0) = -90.54211866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2020644E-02 (-0.7673411E-04) number of electron 50.0000083 magnetization augmentation part 2.0628203 magnetization Broyden mixing: rms(total) = 0.30064E-02 rms(broyden)= 0.30027E-02 rms(prec ) = 0.60663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8085 5.4402 2.7164 2.1707 1.4938 1.0810 1.0810 1.1270 1.1270 0.9242 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.31029831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11357916 PAW double counting = 5861.54836336 -5800.08314848 entropy T*S EENTRO = 0.02195037 eigenvalues EBANDS = -564.70258480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53689966 eV energy without entropy = -90.55885004 energy(sigma->0) = -90.54421645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2599749E-02 (-0.4979344E-04) number of electron 50.0000083 magnetization augmentation part 2.0631306 magnetization Broyden mixing: rms(total) = 0.40373E-02 rms(broyden)= 0.40356E-02 rms(prec ) = 0.55568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 6.0830 2.7038 2.7038 1.7043 1.0581 1.0581 1.1077 1.1077 1.0961 1.0128 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.40355288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10175641 PAW double counting = 5857.70625352 -5796.24299677 entropy T*S EENTRO = 0.02189703 eigenvalues EBANDS = -564.59809576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53949941 eV energy without entropy = -90.56139644 energy(sigma->0) = -90.54679842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.1113805E-02 (-0.1349687E-04) number of electron 50.0000083 magnetization augmentation part 2.0631726 magnetization Broyden mixing: rms(total) = 0.21721E-02 rms(broyden)= 0.21707E-02 rms(prec ) = 0.31267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8911 6.7180 3.0655 2.6357 1.9161 1.1188 1.1188 1.1351 1.1351 1.1553 1.0044 0.8449 0.8449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.48872327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10303208 PAW double counting = 5859.34845017 -5797.88464008 entropy T*S EENTRO = 0.02125987 eigenvalues EBANDS = -564.51523102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54061322 eV energy without entropy = -90.56187309 energy(sigma->0) = -90.54769984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3894315E-03 (-0.1916968E-04) number of electron 50.0000083 magnetization augmentation part 2.0632866 magnetization Broyden mixing: rms(total) = 0.12160E-02 rms(broyden)= 0.12120E-02 rms(prec ) = 0.19311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9003 7.0870 3.3806 2.5348 2.1319 1.1326 1.1326 1.0292 1.0292 1.1524 1.1524 1.1403 0.9000 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.41448640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09842013 PAW double counting = 5858.03709342 -5796.57248445 entropy T*S EENTRO = 0.02084101 eigenvalues EBANDS = -564.58562540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54100265 eV energy without entropy = -90.56184366 energy(sigma->0) = -90.54794965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.1989006E-03 (-0.2130876E-05) number of electron 50.0000083 magnetization augmentation part 2.0632923 magnetization Broyden mixing: rms(total) = 0.68054E-03 rms(broyden)= 0.68008E-03 rms(prec ) = 0.13387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9772 7.6366 3.9212 2.5387 2.3579 1.1436 1.1436 1.5650 1.1675 1.1675 1.3407 1.1374 0.9240 0.8714 0.7662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.36646395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09599922 PAW double counting = 5857.82670141 -5796.36234122 entropy T*S EENTRO = 0.02071949 eigenvalues EBANDS = -564.63105555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54120155 eV energy without entropy = -90.56192104 energy(sigma->0) = -90.54810805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.1505162E-03 (-0.4053917E-05) number of electron 50.0000083 magnetization augmentation part 2.0631824 magnetization Broyden mixing: rms(total) = 0.13872E-02 rms(broyden)= 0.13863E-02 rms(prec ) = 0.19140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9794 7.8076 4.5854 2.6829 2.5599 1.9212 1.1274 1.1274 1.2686 1.1361 1.1361 0.9414 0.9436 0.9436 0.7547 0.7547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.35396423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09614825 PAW double counting = 5858.75470590 -5797.29081472 entropy T*S EENTRO = 0.02046954 eigenvalues EBANDS = -564.64313584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54135207 eV energy without entropy = -90.56182161 energy(sigma->0) = -90.54817525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.2515797E-04 (-0.8134816E-06) number of electron 50.0000083 magnetization augmentation part 2.0631282 magnetization Broyden mixing: rms(total) = 0.14455E-02 rms(broyden)= 0.14451E-02 rms(prec ) = 0.19676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9938 8.0701 4.9923 2.8650 2.5313 2.1017 1.0998 1.0998 1.4350 1.1272 1.1272 0.9761 0.9761 0.9523 0.9523 0.8892 0.7058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.35299181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09660943 PAW double counting = 5859.05770223 -5797.59386662 entropy T*S EENTRO = 0.02020340 eigenvalues EBANDS = -564.64427289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54137722 eV energy without entropy = -90.56158063 energy(sigma->0) = -90.54811169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1958796E-05 (-0.1945750E-05) number of electron 50.0000083 magnetization augmentation part 2.0631282 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1157.24008784 -Hartree energ DENC = -3126.35487144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09696921 PAW double counting = 5859.06131025 -5797.59746459 entropy T*S EENTRO = 0.01997702 eigenvalues EBANDS = -564.64253867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54137918 eV energy without entropy = -90.56135620 energy(sigma->0) = -90.54803819 -------------------------------------------------------------------------------------------------------- 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 -79.6134 2 -79.5573 3 -79.6079 4 -79.6158 5 -93.0599 6 -92.9443 7 -93.1216 8 -93.4343 9 -39.6147 10 -39.5951 11 -39.5670 12 -39.6014 13 -39.6649 14 -39.6445 15 -40.6694 16 -39.8446 17 -39.7878 18 -41.0873 E-fermi : -5.6998 XC(G=0): -2.5526 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2804 2.00000 2 -23.7425 2.00000 3 -23.6782 2.00000 4 -23.1143 2.00000 5 -14.2925 2.00000 6 -13.0836 2.00000 7 -12.9631 2.00000 8 -11.2770 2.00000 9 -10.7266 2.00000 10 -9.8418 2.00000 11 -9.5896 2.00000 12 -9.2288 2.00000 13 -9.1948 2.00000 14 -8.7428 2.00000 15 -8.5899 2.00000 16 -8.3878 2.00000 17 -8.1460 2.00000 18 -7.4979 2.00000 19 -7.4129 2.00000 20 -7.0537 2.00000 21 -6.9861 2.00000 22 -6.3323 2.00007 23 -6.2355 2.00101 24 -6.0492 2.03308 25 -5.8556 1.96883 26 0.0488 0.00000 27 0.2401 0.00000 28 0.4242 0.00000 29 0.6767 0.00000 30 0.8786 0.00000 31 1.3603 0.00000 32 1.4116 0.00000 33 1.4373 0.00000 34 1.5848 0.00000 35 1.6907 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2807 2.00000 2 -23.7431 2.00000 3 -23.6787 2.00000 4 -23.1148 2.00000 5 -14.2927 2.00000 6 -13.0839 2.00000 7 -12.9635 2.00000 8 -11.2776 2.00000 9 -10.7268 2.00000 10 -9.8407 2.00000 11 -9.5911 2.00000 12 -9.2296 2.00000 13 -9.1963 2.00000 14 -8.7420 2.00000 15 -8.5907 2.00000 16 -8.3879 2.00000 17 -8.1466 2.00000 18 -7.4987 2.00000 19 -7.4142 2.00000 20 -7.0544 2.00000 21 -6.9873 2.00000 22 -6.3335 2.00007 23 -6.2365 2.00098 24 -6.0476 2.03376 25 -5.8600 1.98052 26 0.2209 0.00000 27 0.2329 0.00000 28 0.4405 0.00000 29 0.6897 0.00000 30 0.8333 0.00000 31 1.0478 0.00000 32 1.3793 0.00000 33 1.4318 0.00000 34 1.5715 0.00000 35 1.7507 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-205.05789 -0.07627 -0.13174 -0.63452 Local -1603.35423 -3572.61918 -833.34195 129.46821 174.53286 1161.88409 n-local 13.69302 14.69358 15.30802 1.10746 0.13959 0.62492 augment 7.71191 6.92165 7.94278 -0.20447 0.11546 0.62831 Kinetic 749.29427 733.51450 761.00135 -4.53464 4.20735 21.49940 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.0507513 1.4799082 -4.1389086 -2.7226415 0.2068835 0.6203358 in kB -6.4900219 2.3710754 -6.6312656 -4.3621545 0.3314641 0.9938880 external PRESSURE = -3.5834040 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.415E+02 0.196E+03 0.676E+02 0.436E+02 -.213E+03 -.763E+02 -.211E+01 0.166E+02 0.870E+01 -.590E-02 0.586E-03 0.400E-02 -.144E+03 -.488E+02 0.138E+03 0.148E+03 0.515E+02 -.150E+03 -.342E+01 -.204E+01 0.120E+02 -.506E-02 0.422E-02 0.249E-02 0.737E+02 0.676E+02 -.204E+03 -.692E+02 -.736E+02 0.225E+03 -.457E+01 0.599E+01 -.209E+02 -.307E-02 0.711E-02 0.567E-02 0.124E+03 -.120E+03 0.437E+02 -.137E+03 0.122E+03 -.569E+02 0.136E+02 -.246E+01 0.131E+02 -.957E-02 0.241E-02 0.635E-02 0.117E+03 0.148E+03 -.869E+01 -.120E+03 -.151E+03 0.866E+01 0.228E+01 0.190E+01 0.456E-02 -.580E-02 0.619E-02 0.771E-02 -.175E+03 0.820E+02 0.382E+02 0.177E+03 -.819E+02 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-.968E-03 -.141E-03 -.391E-03 -.330E+01 -.415E+02 0.152E+02 0.553E+01 0.450E+02 -.170E+02 -.282E+01 -.305E+01 0.204E+01 -.945E-03 -.858E-03 0.703E-03 -.377E+01 -.283E+02 0.465E+02 0.334E+01 0.294E+02 -.489E+02 0.548E-01 -.120E+01 0.286E+01 -.844E-03 0.277E-03 -.130E-03 -.369E+02 -.344E+02 -.188E+02 0.385E+02 0.359E+02 0.204E+02 -.199E+01 -.158E+01 -.170E+01 -.609E-03 0.180E-03 0.736E-03 0.312E+02 -.313E+02 -.389E+01 -.340E+02 0.296E+02 0.559E+01 0.328E+01 0.281E+01 -.217E+01 -.598E-03 -.151E-02 0.811E-03 ----------------------------------------------------------------------------------------------- 0.155E+01 -.165E+02 -.120E+02 0.114E-12 -.497E-13 0.568E-13 -.150E+01 0.164E+02 0.120E+02 -.432E-01 0.232E-01 0.351E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70285 2.28299 4.89902 -0.089843 -0.152481 0.023799 5.58944 4.71753 4.17945 0.228883 0.620579 -0.276568 3.22286 3.53940 6.75277 -0.059403 -0.024132 0.124233 3.50823 5.76164 5.25300 0.416983 -0.218458 -0.077693 3.29711 2.24356 5.74612 0.016195 -0.124153 -0.014406 6.00400 3.19316 4.49217 0.116637 -0.385289 -0.013125 2.92912 5.15629 6.67544 0.105991 -0.106602 -0.005591 4.94623 6.20213 4.45116 -0.200502 -0.767093 0.322333 3.28995 1.00707 6.57035 0.001569 0.021685 0.027188 2.13945 2.25841 4.80171 0.087646 0.025704 -0.004451 6.54261 2.63208 3.23800 0.163829 -0.171875 -0.082633 6.98877 3.21524 5.60574 0.066536 -0.144306 0.068997 1.45686 5.36851 6.74777 0.053452 0.095512 -0.134691 3.61993 5.78353 7.83984 0.000318 0.013531 -0.091470 3.79888 8.02048 4.66432 -0.587118 0.504748 0.216543 4.86789 6.80618 3.07157 -0.383562 -0.102517 0.468892 5.90730 6.99351 5.30735 -0.419694 -0.157837 -0.083585 3.28938 7.54347 5.01481 0.482083 1.072984 -0.467771 ----------------------------------------------------------------------------------- total drift: 0.003041 -0.024311 0.006355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5413791830 eV energy without entropy= -90.5613562044 energy(sigma->0) = -90.54803819 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.218 2 1.233 2.999 0.005 4.236 3 1.238 2.971 0.005 4.214 4 1.238 2.958 0.005 4.201 5 0.672 0.959 0.307 1.938 6 0.674 0.975 0.327 1.975 7 0.672 0.955 0.303 1.930 8 0.668 0.914 0.283 1.865 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 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 0.152 15 0.159 0.001 0.000 0.160 16 0.149 0.001 0.000 0.149 17 0.149 0.001 0.000 0.149 18 0.148 0.002 0.000 0.149 -------------------------------------------------- tot 9.15 15.71 1.24 26.10 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 159.536 User time (sec): 158.704 System time (sec): 0.832 Elapsed time (sec): 159.706 Maximum memory used (kb): 883612. Average memory used (kb): N/A Minor page faults: 149279 Major page faults: 0 Voluntary context switches: 2309