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 00:06:56 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 0.218 0.489- 5 1.64 6 1.65 2 0.557 0.459 0.401- 6 1.64 8 1.64 3 0.330 0.354 0.676- 7 1.64 5 1.65 4 0.368 0.585 0.543- 7 1.64 8 1.65 5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.602 0.308 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.330 0.101 0.664- 5 1.48 10 0.218 0.226 0.485- 5 1.49 11 0.663 0.244 0.324- 6 1.48 12 0.696 0.315 0.559- 6 1.49 13 0.152 0.538 0.665- 7 1.49 14 0.356 0.572 0.800- 7 1.49 15 0.333 0.840 0.416- 18 0.75 16 0.472 0.684 0.333- 8 1.48 17 0.607 0.670 0.539- 8 1.49 18 0.316 0.816 0.485- 15 0.75 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) 0.471692490 0.218065710 0.489150420 0.557086540 0.459052830 0.401225330 0.330076560 0.353663710 0.676262000 0.367526270 0.585499270 0.543423110 0.333885810 0.221069870 0.578043730 0.602291020 0.307529550 0.443996840 0.298815300 0.514984300 0.674639900 0.504105310 0.605157000 0.453708140 0.330291380 0.100592280 0.664359470 0.218160530 0.225769180 0.484668060 0.663275930 0.244482590 0.324367490 0.696414520 0.315350100 0.559313980 0.151986330 0.537847880 0.665134160 0.356191470 0.572327550 0.799678160 0.333080830 0.840425770 0.416319910 0.472206890 0.683846580 0.332981750 0.607474240 0.670373160 0.539095010 0.315524730 0.816480640 0.484690500 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) 0.47169249 0.21806571 0.48915042 0.55708654 0.45905283 0.40122533 0.33007656 0.35366371 0.67626200 0.36752627 0.58549927 0.54342311 0.33388581 0.22106987 0.57804373 0.60229102 0.30752955 0.44399684 0.29881530 0.51498430 0.67463990 0.50410531 0.60515700 0.45370814 0.33029138 0.10059228 0.66435947 0.21816053 0.22576918 0.48466806 0.66327593 0.24448259 0.32436749 0.69641452 0.31535010 0.55931398 0.15198633 0.53784788 0.66513416 0.35619147 0.57232755 0.79967816 0.33308083 0.84042577 0.41631991 0.47220689 0.68384658 0.33298175 0.60747424 0.67037316 0.53909501 0.31552473 0.81648064 0.48469050 position of ions in cartesian coordinates (Angst): 4.71692490 2.18065710 4.89150420 5.57086540 4.59052830 4.01225330 3.30076560 3.53663710 6.76262000 3.67526270 5.85499270 5.43423110 3.33885810 2.21069870 5.78043730 6.02291020 3.07529550 4.43996840 2.98815300 5.14984300 6.74639900 5.04105310 6.05157000 4.53708140 3.30291380 1.00592280 6.64359470 2.18160530 2.25769180 4.84668060 6.63275930 2.44482590 3.24367490 6.96414520 3.15350100 5.59313980 1.51986330 5.37847880 6.65134160 3.56191470 5.72327550 7.99678160 3.33080830 8.40425770 4.16319910 4.72206890 6.83846580 3.32981750 6.07474240 6.70373160 5.39095010 3.15524730 8.16480640 4.84690500 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4071 (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) : 0.3764273E+03 (-0.1428331E+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 = 1102.67192734 -Hartree energ DENC = -2892.92642602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24774105 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00590834 eigenvalues EBANDS = -266.29669075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.42727794 eV energy without entropy = 376.42136961 energy(sigma->0) = 376.42530850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3726156E+03 (-0.3591497E+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 = 1102.67192734 -Hartree energ DENC = -2892.92642602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24774105 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00470750 eigenvalues EBANDS = -638.91108475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.81168311 eV energy without entropy = 3.80697561 energy(sigma->0) = 3.81011394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1006520E+03 (-0.1003185E+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 = 1102.67192734 -Hartree energ DENC = -2892.92642602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24774105 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01567212 eigenvalues EBANDS = -739.57409380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.84036132 eV energy without entropy = -96.85603344 energy(sigma->0) = -96.84558536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4302793E+01 (-0.4293086E+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 = 1102.67192734 -Hartree energ DENC = -2892.92642602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24774105 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02094293 eigenvalues EBANDS = -743.88215757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.14315428 eV energy without entropy = -101.16409722 energy(sigma->0) = -101.15013526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8443807E-01 (-0.8440132E-01) number of electron 50.0000019 magnetization augmentation part 2.6981874 magnetization Broyden mixing: rms(total) = 0.22749E+01 rms(broyden)= 0.22740E+01 rms(prec ) = 0.27770E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -2892.92642602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24774105 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02053496 eigenvalues EBANDS = -743.96618767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22759235 eV energy without entropy = -101.24812731 energy(sigma->0) = -101.23443734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8643253E+01 (-0.3081812E+01) number of electron 50.0000013 magnetization augmentation part 2.1304361 magnetization Broyden mixing: rms(total) = 0.11918E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.13246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 1.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -2994.90785515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.05424479 PAW double counting = 3164.01401203 -3102.40542577 entropy T*S EENTRO = 0.01920267 eigenvalues EBANDS = -638.66559659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.58433949 eV energy without entropy = -92.60354216 energy(sigma->0) = -92.59074038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8731187E+00 (-0.1693272E+00) number of electron 50.0000012 magnetization augmentation part 2.0440663 magnetization Broyden mixing: rms(total) = 0.48121E+00 rms(broyden)= 0.48115E+00 rms(prec ) = 0.58578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.1118 1.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3021.68417223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23417367 PAW double counting = 4894.40627453 -4832.92604611 entropy T*S EENTRO = 0.01683444 eigenvalues EBANDS = -613.06536358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71122075 eV energy without entropy = -91.72805519 energy(sigma->0) = -91.71683223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3807184E+00 (-0.5569574E-01) number of electron 50.0000012 magnetization augmentation part 2.0634032 magnetization Broyden mixing: rms(total) = 0.16258E+00 rms(broyden)= 0.16256E+00 rms(prec ) = 0.22245E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4709 2.1912 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3037.54745171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53644411 PAW double counting = 5670.31618824 -5608.84775592 entropy T*S EENTRO = 0.01527435 eigenvalues EBANDS = -598.11027992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33050231 eV energy without entropy = -91.34577666 energy(sigma->0) = -91.33559376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8347553E-01 (-0.1302632E-01) number of electron 50.0000013 magnetization augmentation part 2.0655009 magnetization Broyden mixing: rms(total) = 0.42659E-01 rms(broyden)= 0.42636E-01 rms(prec ) = 0.86745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5960 2.4663 1.0962 1.0962 1.7251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3053.41557386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53296356 PAW double counting = 5975.08878563 -5913.67387319 entropy T*S EENTRO = 0.01521386 eigenvalues EBANDS = -583.10162133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24702678 eV energy without entropy = -91.26224064 energy(sigma->0) = -91.25209807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9428459E-02 (-0.4773354E-02) number of electron 50.0000013 magnetization augmentation part 2.0546275 magnetization Broyden mixing: rms(total) = 0.30962E-01 rms(broyden)= 0.30949E-01 rms(prec ) = 0.53915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6540 2.5036 2.5036 0.9474 1.1577 1.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3063.80411001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93871323 PAW double counting = 5989.18377542 -5927.78422327 entropy T*S EENTRO = 0.01560532 eigenvalues EBANDS = -573.09443755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23759833 eV energy without entropy = -91.25320365 energy(sigma->0) = -91.24280010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4767138E-02 (-0.1449361E-02) number of electron 50.0000013 magnetization augmentation part 2.0624816 magnetization Broyden mixing: rms(total) = 0.15920E-01 rms(broyden)= 0.15911E-01 rms(prec ) = 0.30712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6866 2.8386 2.0217 2.0217 0.9407 1.1484 1.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3064.91829852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82818731 PAW double counting = 5897.53538513 -5836.08593187 entropy T*S EENTRO = 0.01551455 eigenvalues EBANDS = -571.92430060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24236546 eV energy without entropy = -91.25788001 energy(sigma->0) = -91.24753698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2950164E-02 (-0.3313753E-03) number of electron 50.0000013 magnetization augmentation part 2.0632903 magnetization Broyden mixing: rms(total) = 0.13171E-01 rms(broyden)= 0.13170E-01 rms(prec ) = 0.20904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7978 3.6900 2.6049 1.9692 0.9776 1.0461 1.1484 1.1484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3067.94240426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92896864 PAW double counting = 5919.92068119 -5858.46783949 entropy T*S EENTRO = 0.01545680 eigenvalues EBANDS = -569.00725704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24531563 eV energy without entropy = -91.26077242 energy(sigma->0) = -91.25046789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.3812292E-02 (-0.2160866E-03) number of electron 50.0000013 magnetization augmentation part 2.0595757 magnetization Broyden mixing: rms(total) = 0.46979E-02 rms(broyden)= 0.46920E-02 rms(prec ) = 0.89768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8706 4.5588 2.5811 2.1655 1.4039 1.1498 1.1498 0.9778 0.9778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3069.60526144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95144061 PAW double counting = 5924.43655279 -5862.98775681 entropy T*S EENTRO = 0.01552932 eigenvalues EBANDS = -567.36671093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24912792 eV energy without entropy = -91.26465724 energy(sigma->0) = -91.25430436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3108114E-02 (-0.4945748E-04) number of electron 50.0000013 magnetization augmentation part 2.0592787 magnetization Broyden mixing: rms(total) = 0.40488E-02 rms(broyden)= 0.40476E-02 rms(prec ) = 0.60931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9863 5.7548 2.7088 2.4634 1.6852 0.9159 1.0811 1.0811 1.0933 1.0933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.23474895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96162159 PAW double counting = 5931.49175622 -5870.04383997 entropy T*S EENTRO = 0.01554099 eigenvalues EBANDS = -566.74964445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25223603 eV energy without entropy = -91.26777703 energy(sigma->0) = -91.25741636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2217477E-02 (-0.2053506E-04) number of electron 50.0000013 magnetization augmentation part 2.0590479 magnetization Broyden mixing: rms(total) = 0.36029E-02 rms(broyden)= 0.36026E-02 rms(prec ) = 0.48020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0475 6.5396 2.8947 2.5032 2.0336 1.1793 1.1793 0.9610 0.9610 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.47146013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96480818 PAW double counting = 5931.49630665 -5870.05023482 entropy T*S EENTRO = 0.01552336 eigenvalues EBANDS = -566.51647529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25445351 eV energy without entropy = -91.26997687 energy(sigma->0) = -91.25962796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9979657E-03 (-0.3637546E-04) number of electron 50.0000013 magnetization augmentation part 2.0606390 magnetization Broyden mixing: rms(total) = 0.23298E-02 rms(broyden)= 0.23275E-02 rms(prec ) = 0.30257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0259 6.9025 3.2157 2.5561 2.0137 1.1686 0.9361 0.9361 1.1504 1.1504 1.1279 1.1279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.21121452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94602353 PAW double counting = 5922.16662887 -5860.71678576 entropy T*S EENTRO = 0.01549386 eigenvalues EBANDS = -566.76267599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25545148 eV energy without entropy = -91.27094533 energy(sigma->0) = -91.26061609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2682999E-03 (-0.5908355E-05) number of electron 50.0000013 magnetization augmentation part 2.0603489 magnetization Broyden mixing: rms(total) = 0.12545E-02 rms(broyden)= 0.12541E-02 rms(prec ) = 0.16131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0588 7.2010 3.6485 2.6295 2.2765 1.7366 1.2005 1.2005 1.1145 1.1145 0.9200 0.9200 0.7436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.25191996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94862228 PAW double counting = 5924.56419836 -5863.11542095 entropy T*S EENTRO = 0.01551686 eigenvalues EBANDS = -566.72379490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25571978 eV energy without entropy = -91.27123663 energy(sigma->0) = -91.26089206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2280107E-03 (-0.4523799E-05) number of electron 50.0000013 magnetization augmentation part 2.0601412 magnetization Broyden mixing: rms(total) = 0.10244E-02 rms(broyden)= 0.10240E-02 rms(prec ) = 0.12851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0205 7.3916 4.1047 2.5141 2.5141 1.8546 1.1419 1.1419 1.0532 1.0532 0.9140 0.9140 0.8344 0.8344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.22166793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94761757 PAW double counting = 5924.83211271 -5863.38331807 entropy T*S EENTRO = 0.01551983 eigenvalues EBANDS = -566.75329043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25594779 eV energy without entropy = -91.27146761 energy(sigma->0) = -91.26112106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3255360E-04 (-0.5891326E-06) number of electron 50.0000013 magnetization augmentation part 2.0600784 magnetization Broyden mixing: rms(total) = 0.47571E-03 rms(broyden)= 0.47557E-03 rms(prec ) = 0.59972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9945 7.5441 4.2140 2.6401 2.4653 1.8651 1.0638 1.0638 1.1377 1.1377 1.0212 1.0212 0.9306 0.9090 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.21589104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94743573 PAW double counting = 5924.83723041 -5863.38850610 entropy T*S EENTRO = 0.01551157 eigenvalues EBANDS = -566.75883944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25598034 eV energy without entropy = -91.27149191 energy(sigma->0) = -91.26115086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3590035E-04 (-0.1200117E-05) number of electron 50.0000013 magnetization augmentation part 2.0600953 magnetization Broyden mixing: rms(total) = 0.45193E-03 rms(broyden)= 0.45156E-03 rms(prec ) = 0.56898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0175 7.7684 4.5861 2.6546 2.6546 1.8715 1.8715 0.9496 0.9496 1.1200 1.1200 1.0294 1.0294 0.9259 0.9259 0.8060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.21520997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94744292 PAW double counting = 5925.07664334 -5863.62790800 entropy T*S EENTRO = 0.01550577 eigenvalues EBANDS = -566.75956885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25601624 eV energy without entropy = -91.27152201 energy(sigma->0) = -91.26118483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2236873E-04 (-0.3024486E-06) number of electron 50.0000013 magnetization augmentation part 2.0600739 magnetization Broyden mixing: rms(total) = 0.32351E-03 rms(broyden)= 0.32349E-03 rms(prec ) = 0.40874E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0129 7.9390 4.8314 2.9201 2.4684 2.0714 2.0714 0.9966 0.9966 1.1400 1.1400 1.0540 1.0540 0.9381 0.9381 0.8237 0.8237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.22310808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94793750 PAW double counting = 5925.81430913 -5864.36575731 entropy T*S EENTRO = 0.01550853 eigenvalues EBANDS = -566.75200690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25603861 eV energy without entropy = -91.27154714 energy(sigma->0) = -91.26120812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5536554E-05 (-0.2245030E-06) number of electron 50.0000013 magnetization augmentation part 2.0600739 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1102.67192734 -Hartree energ DENC = -3070.22984419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94837634 PAW double counting = 5926.09020264 -5864.64177494 entropy T*S EENTRO = 0.01551165 eigenvalues EBANDS = -566.74559418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25604415 eV energy without entropy = -91.27155580 energy(sigma->0) = -91.26121470 -------------------------------------------------------------------------------------------------------- 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 -79.6784 2 -79.7111 3 -79.7149 4 -79.7282 5 -93.1275 6 -93.1223 7 -93.1462 8 -93.1390 9 -39.7033 10 -39.6524 11 -39.7058 12 -39.6454 13 -39.6765 14 -39.6814 15 -40.3904 16 -39.7344 17 -39.7055 18 -40.4138 E-fermi : -5.7488 XC(G=0): -2.5815 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3402 2.00000 2 -23.8061 2.00000 3 -23.7999 2.00000 4 -23.2453 2.00000 5 -14.2687 2.00000 6 -13.0552 2.00000 7 -13.0079 2.00000 8 -11.0340 2.00000 9 -10.3531 2.00000 10 -9.7819 2.00000 11 -9.5513 2.00000 12 -9.2602 2.00000 13 -9.1515 2.00000 14 -8.9100 2.00000 15 -8.6951 2.00000 16 -8.4870 2.00000 17 -8.0672 2.00000 18 -7.6897 2.00000 19 -7.6161 2.00000 20 -7.1535 2.00000 21 -6.9494 2.00000 22 -6.8016 2.00000 23 -6.2445 2.00255 24 -6.1776 2.00977 25 -5.9113 1.98636 26 0.1907 0.00000 27 0.4158 0.00000 28 0.4687 0.00000 29 0.6137 0.00000 30 0.7836 0.00000 31 1.3080 0.00000 32 1.4083 0.00000 33 1.4880 0.00000 34 1.5366 0.00000 35 1.7566 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3406 2.00000 2 -23.8066 2.00000 3 -23.8003 2.00000 4 -23.2458 2.00000 5 -14.2689 2.00000 6 -13.0556 2.00000 7 -13.0081 2.00000 8 -11.0346 2.00000 9 -10.3518 2.00000 10 -9.7833 2.00000 11 -9.5517 2.00000 12 -9.2608 2.00000 13 -9.1527 2.00000 14 -8.9102 2.00000 15 -8.6952 2.00000 16 -8.4877 2.00000 17 -8.0676 2.00000 18 -7.6905 2.00000 19 -7.6171 2.00000 20 -7.1546 2.00000 21 -6.9504 2.00000 22 -6.8028 2.00000 23 -6.2419 2.00270 24 -6.1770 2.00987 25 -5.9181 2.00214 26 0.3205 0.00000 27 0.3745 0.00000 28 0.5728 0.00000 29 0.6600 0.00000 30 0.7568 0.00000 31 0.9621 0.00000 32 1.3780 0.00000 33 1.4237 0.00000 34 1.6988 0.00000 35 1.7259 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 ----------------------------------------------------------------------------------------------- -.369E+02 0.193E+03 0.650E+02 0.387E+02 -.211E+03 -.737E+02 -.161E+01 0.177E+02 0.871E+01 0.982E-04 -.131E-03 0.213E-04 -.118E+03 -.428E+02 0.171E+03 0.119E+03 0.440E+02 -.190E+03 -.120E+01 -.112E+01 0.192E+02 0.106E-03 0.197E-03 -.518E-03 0.682E+02 0.638E+02 -.194E+03 -.628E+02 -.699E+02 0.214E+03 -.536E+01 0.595E+01 -.193E+02 -.123E-04 -.806E-04 0.659E-03 0.972E+02 -.152E+03 0.127E+02 -.110E+03 0.162E+03 -.211E+02 0.132E+02 -.976E+01 0.843E+01 0.448E-04 0.205E-03 0.688E-04 0.118E+03 0.140E+03 -.161E+02 -.121E+03 -.142E+03 0.157E+02 0.260E+01 0.223E+01 0.436E+00 0.189E-03 0.397E-03 0.318E-03 -.171E+03 0.768E+02 0.392E+02 0.174E+03 -.774E+02 -.390E+02 -.329E+01 0.470E+00 -.164E+00 -.334E-03 0.341E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.2560441457 eV energy without entropy= -91.2715557969 energy(sigma->0) = -91.26121470 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.215 2 1.237 2.977 0.005 4.219 3 1.238 2.969 0.005 4.212 4 1.236 2.977 0.005 4.218 5 0.673 0.958 0.305 1.935 6 0.672 0.959 0.307 1.939 7 0.673 0.958 0.307 1.939 8 0.674 0.959 0.306 1.940 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 0.152 15 0.159 0.001 0.000 0.160 16 0.154 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 158.027 User time (sec): 157.123 System time (sec): 0.904 Elapsed time (sec): 158.212 Maximum memory used (kb): 887892. Average memory used (kb): N/A Minor page faults: 175016 Major page faults: 0 Voluntary context switches: 3877