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 2024.09.08 12:57:56 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE C 08Apr2002 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real-space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore, set LREAL=.FALSE. in the INCAR file. | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 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 0.512 0.466 0.527- 3 1.02 4 1.11 5 1.11 6 1.11 2 0.510 0.693 0.528- 3 0.515 0.364 0.526- 1 1.02 4 0.408 0.504 0.527- 1 1.11 5 0.564 0.506 0.616- 1 1.11 6 0.563 0.507 0.436- 1 1.11 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 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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) 0.512098940 0.465685020 0.526598050 0.510110990 0.693171330 0.527838740 0.514567790 0.363602900 0.526069630 0.407815650 0.503948530 0.527119110 0.563626210 0.506331070 0.616353380 0.562763150 0.507397580 0.436463500 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 ---------------------------------------------------------------------------------------- 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= 12 number of dos NEDOS = 301 number of ions NIONS = 6 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1203 max aug-charges IRDMAX= 1674 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 = 1 5 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 = 2 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 = 644.9 eV augmentation charge cutoff NELM = 60; 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 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 = 12.01 1.00 Ionic Valenz ZVAL = 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 NELECT = 9.0000 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 = 0.21E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 166.67 1124.72 Fermi-wavevector in a.u.,A,eV,Ry = 0.340530 0.643509 1.577743 0.115961 Thomas-Fermi vector in A = 1.244319 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 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 7 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) 0.51209894 0.46568502 0.52659805 0.51011099 0.69317133 0.52783874 0.51456779 0.36360290 0.52606963 0.40781565 0.50394853 0.52711911 0.56362621 0.50633107 0.61635338 0.56276315 0.50739758 0.43646350 position of ions in cartesian coordinates (Angst): 5.12098940 4.65685020 5.26598050 5.10110990 6.93171330 5.27838740 5.14567790 3.63602900 5.26069630 4.07815650 5.03948530 5.27119110 5.63626210 5.06331070 6.16353380 5.62763150 5.07397580 4.36463500 -------------------------------------------------------------------------------------------------------- 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 98914. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 420. kBytes fftplans : 12087. kBytes grid : 37715. kBytes one-center: 36. kBytes wavefun : 18656. 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 9.0000000 magnetization 6.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1113 Maximum index for augmentation-charges 482 (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 : 537 total energy-change (2. order) : 0.2162115E+02 (-0.2094787E+03) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -269.23040465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.10147359 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00270054 eigenvalues EBANDS = -91.77899142 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 21.62115009 eV energy without entropy = 21.61844956 energy(sigma->0) = 21.62024991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.3800863E+02 (-0.3612113E+02) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -269.23040465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.10147359 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00290287 eigenvalues EBANDS = -129.78782205 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -16.38747820 eV energy without entropy = -16.39038107 energy(sigma->0) = -16.38844583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.4353504E+01 (-0.4351621E+01) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -269.23040465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.10147359 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00581260 eigenvalues EBANDS = -134.14423568 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.74098211 eV energy without entropy = -20.74679471 energy(sigma->0) = -20.74291964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 588 total energy-change (2. order) :-0.1187012E+00 (-0.1186534E+00) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -269.23040465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.10147359 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579795 eigenvalues EBANDS = -134.26292221 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.85968328 eV energy without entropy = -20.86548123 energy(sigma->0) = -20.86161593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.1246431E-02 (-0.1246419E-02) number of electron 8.9999984 magnetization 3.7356542 augmentation part 0.2434120 magnetization 2.7505155 Broyden mixing: rms(total) = 0.15383E+01 rms(broyden)= 0.15381E+01 rms(prec ) = 0.18354E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -269.23040465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.10147359 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579795 eigenvalues EBANDS = -134.26416864 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.86092972 eV energy without entropy = -20.86672766 energy(sigma->0) = -20.86286236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) : 0.1438034E+02 (-0.4283875E+01) number of electron 8.9999977 magnetization 2.5124761 augmentation part 0.2242786 magnetization 1.5074487 Broyden mixing: rms(total) = 0.67043E+00 rms(broyden)= 0.67006E+00 rms(prec ) = 0.79919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8730 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -291.32236517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.95332973 PAW double counting = 248.00705497 -248.75977688 entropy T*S EENTRO = 0.00579796 eigenvalues EBANDS = -113.49341184 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -6.48058941 eV energy without entropy = -6.48638737 energy(sigma->0) = -6.48252207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 531 total energy-change (2. order) :-0.1230487E+02 (-0.9795082E+00) number of electron 8.9999977 magnetization 1.7517368 augmentation part 0.2091752 magnetization 0.7574381 Broyden mixing: rms(total) = 0.38504E+00 rms(broyden)= 0.38498E+00 rms(prec ) = 0.44464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 0.9115 0.9115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -300.94373951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 32.11365638 PAW double counting = 351.80631261 -352.63728133 entropy T*S EENTRO = 0.00579803 eigenvalues EBANDS = -106.25898625 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.78545824 eV energy without entropy = -18.79125627 energy(sigma->0) = -18.78739092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.2909665E+01 (-0.5924581E-01) number of electron 8.9999978 magnetization 1.1414605 augmentation part 0.2074153 magnetization 0.1513329 Broyden mixing: rms(total) = 0.22646E+00 rms(broyden)= 0.22645E+00 rms(prec ) = 0.26158E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1673 1.8056 1.0459 0.6504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -304.45823973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 29.57260482 PAW double counting = 425.37834899 -426.17589540 entropy T*S EENTRO = 0.00579807 eigenvalues EBANDS = -103.14652156 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.69512298 eV energy without entropy = -21.70092106 energy(sigma->0) = -21.69705568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2677719E+01 (-0.1345637E+00) number of electron 8.9999978 magnetization 1.0523373 augmentation part 0.2035791 magnetization 0.0665041 Broyden mixing: rms(total) = 0.40085E-01 rms(broyden)= 0.40039E-01 rms(prec ) = 0.57980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1578 1.9409 1.2062 0.8339 0.6503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -307.98375938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.59019951 PAW double counting = 489.45196679 -490.25499478 entropy T*S EENTRO = 0.00579813 eigenvalues EBANDS = -100.31083423 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.37284214 eV energy without entropy = -24.37864027 energy(sigma->0) = -24.37477485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.2941313E+00 (-0.1145772E-01) number of electron 8.9999978 magnetization 1.0254146 augmentation part 0.2032115 magnetization 0.0406636 Broyden mixing: rms(total) = 0.21201E-01 rms(broyden)= 0.21188E-01 rms(prec ) = 0.38553E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1018 1.8436 1.3819 0.6228 0.8305 0.8305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -308.66914001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.38961659 PAW double counting = 494.06173056 -494.87032953 entropy T*S EENTRO = 0.00579813 eigenvalues EBANDS = -99.71343098 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.66697341 eV energy without entropy = -24.67277155 energy(sigma->0) = -24.66890613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.6329797E-01 (-0.1997320E-02) number of electron 8.9999978 magnetization 0.9872911 augmentation part 0.2029128 magnetization 0.0028994 Broyden mixing: rms(total) = 0.13652E-01 rms(broyden)= 0.13650E-01 rms(prec ) = 0.28060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2212 1.9648 1.9648 1.1366 0.9355 0.7037 0.6216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -309.14021537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.34843906 PAW double counting = 490.26853193 -491.07500069 entropy T*S EENTRO = 0.00579812 eigenvalues EBANDS = -99.26660626 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.73027139 eV energy without entropy = -24.73606951 energy(sigma->0) = -24.73220409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.9441963E-01 (-0.1586042E-01) number of electron 8.9999979 magnetization 0.9880206 augmentation part 0.2024721 magnetization 0.0040292 Broyden mixing: rms(total) = 0.74907E-02 rms(broyden)= 0.74843E-02 rms(prec ) = 0.15805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 2.3632 2.3632 1.1602 0.9979 0.7559 0.6219 0.6752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -309.98428777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.31364041 PAW double counting = 484.19123663 -484.99854047 entropy T*S EENTRO = 0.00579807 eigenvalues EBANDS = -98.48131971 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.82469102 eV energy without entropy = -24.83048909 energy(sigma->0) = -24.82662371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.1193799E-01 (-0.1514246E-02) number of electron 8.9999979 magnetization 0.9991186 augmentation part 0.2023949 magnetization 0.0152405 Broyden mixing: rms(total) = 0.55274E-02 rms(broyden)= 0.55246E-02 rms(prec ) = 0.12299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3057 2.5166 2.5166 1.2278 1.2278 0.8321 0.8321 0.6274 0.6654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -310.20260614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.30878905 PAW double counting = 482.82226704 -483.62916142 entropy T*S EENTRO = 0.00579807 eigenvalues EBANDS = -98.27049742 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.83662901 eV energy without entropy = -24.84242708 energy(sigma->0) = -24.83856170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 402 total energy-change (2. order) :-0.1809642E-01 (-0.1657408E-02) number of electron 8.9999979 magnetization 1.0069620 augmentation part 0.2022339 magnetization 0.0231663 Broyden mixing: rms(total) = 0.33854E-02 rms(broyden)= 0.33823E-02 rms(prec ) = 0.79296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 3.0205 2.5830 1.5271 1.4367 0.9165 0.9165 0.6216 0.7141 0.6836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -310.38513640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.29816110 PAW double counting = 482.46235403 -483.26892672 entropy T*S EENTRO = 0.00579809 eigenvalues EBANDS = -98.09575735 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.85472543 eV energy without entropy = -24.86052352 energy(sigma->0) = -24.85665812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.7037873E-02 (-0.3812034E-03) number of electron 8.9999979 magnetization 1.0032544 augmentation part 0.2021911 magnetization 0.0194402 Broyden mixing: rms(total) = 0.21393E-02 rms(broyden)= 0.21372E-02 rms(prec ) = 0.44374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 4.3587 2.8359 1.9926 1.3180 1.0957 0.8615 0.8615 0.7252 0.6225 0.6476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -310.47933154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.29152976 PAW double counting = 482.35837771 -483.16452452 entropy T*S EENTRO = 0.00579810 eigenvalues EBANDS = -98.00239464 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.86176330 eV energy without entropy = -24.86756140 energy(sigma->0) = -24.86369600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.5381409E-02 (-0.5354572E-04) number of electron 8.9999979 magnetization 0.9995884 augmentation part 0.2021755 magnetization 0.0157959 Broyden mixing: rms(total) = 0.13919E-02 rms(broyden)= 0.13910E-02 rms(prec ) = 0.32112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 4.9688 2.9583 2.0406 1.2686 1.0487 1.0487 0.8570 0.8570 0.6946 0.6296 0.6296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -310.50769456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.28806531 PAW double counting = 482.81238646 -483.61845085 entropy T*S EENTRO = 0.00579810 eigenvalues EBANDS = -97.97603098 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.86714471 eV energy without entropy = -24.87294281 energy(sigma->0) = -24.86907741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3107638E-02 (-0.2481372E-04) number of electron 8.9999979 magnetization 0.9987421 augmentation part 0.2021582 magnetization 0.0149732 Broyden mixing: rms(total) = 0.98997E-03 rms(broyden)= 0.98980E-03 rms(prec ) = 0.19710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 5.5406 3.1308 2.1001 1.8799 1.2980 1.0969 0.8951 0.8951 0.7448 0.6839 0.6225 0.6225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -310.52286238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.28543407 PAW double counting = 483.12664275 -483.93283903 entropy T*S EENTRO = 0.00579810 eigenvalues EBANDS = -97.96120768 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.87025235 eV energy without entropy = -24.87605045 energy(sigma->0) = -24.87218505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.1270772E-02 (-0.9636730E-05) number of electron 8.9999979 magnetization 0.9996961 augmentation part 0.2021528 magnetization 0.0159372 Broyden mixing: rms(total) = 0.57454E-03 rms(broyden)= 0.57447E-03 rms(prec ) = 0.11386E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6725 6.1850 3.2555 2.3990 2.0691 1.2430 1.2430 0.9196 0.9196 0.8285 0.7660 0.6583 0.6212 0.6344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 147.31393698 -Hartree energ DENC = -310.51688138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.28328981 PAW double counting = 483.07606762 -483.88235520 entropy T*S EENTRO = 0.00579811 eigenvalues EBANDS = -97.96622390 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.87152312 eV energy without entropy = -24.87732123 energy(sigma->0) = -24.87345582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) ---------------------------------------