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 12:57:55 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 0.510 0.560 0.527- 2 1.06 4 1.11 5 1.11 6 1.11 2 0.509 0.666 0.528- 1 1.06 3 0.520 0.248 0.526- 4 0.406 0.521 0.527- 1 1.11 5 0.563 0.521 0.616- 1 1.11 6 0.562 0.523 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) 0.510173400 0.560087630 0.526849210 0.509447070 0.665887850 0.527971540 0.519962340 0.248006260 0.526335960 0.406391240 0.521339360 0.527070490 0.563037810 0.521465720 0.616254030 0.561970870 0.523349610 0.435961180 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) 0.51017340 0.56008763 0.52684921 0.50944707 0.66588785 0.52797154 0.51996234 0.24800626 0.52633596 0.40639124 0.52133936 0.52707049 0.56303781 0.52146572 0.61625403 0.56197087 0.52334961 0.43596118 position of ions in cartesian coordinates (Angst): 5.10173400 5.60087630 5.26849210 5.09447070 6.65887850 5.27971540 5.19962340 2.48006260 5.26335960 4.06391240 5.21339360 5.27070490 5.63037810 5.21465720 6.16254030 5.61970870 5.23349610 4.35961180 -------------------------------------------------------------------------------------------------------- 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 98915. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 421. 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 1114 Maximum index for augmentation-charges 488 (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 : 528 total energy-change (2. order) : 0.2266799E+02 (-0.2066800E+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 = 133.81123524 -Hartree energ DENC = -257.20220665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.84194308 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = -0.00108860 eigenvalues EBANDS = -88.99433134 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22.66798680 eV energy without entropy = 22.66907540 energy(sigma->0) = 22.66834966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3893580E+02 (-0.3610108E+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 = 133.81123524 -Hartree energ DENC = -257.20220665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.84194308 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00073380 eigenvalues EBANDS = -127.93195528 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -16.26781474 eV energy without entropy = -16.26854854 energy(sigma->0) = -16.26805934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.4611243E+01 (-0.4608240E+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 = 133.81123524 -Hartree energ DENC = -257.20220665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.84194308 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00582976 eigenvalues EBANDS = -132.54829421 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.87905771 eV energy without entropy = -20.88488747 energy(sigma->0) = -20.88100096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.1401350E+00 (-0.1400798E+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 = 133.81123524 -Hartree energ DENC = -257.20220665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.84194308 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579798 eigenvalues EBANDS = -132.68839738 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.01919266 eV energy without entropy = -21.02499064 energy(sigma->0) = -21.02112532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 561 total energy-change (2. order) :-0.1017726E-02 (-0.1017714E-02) number of electron 8.9999995 magnetization 3.7356544 augmentation part 0.2419316 magnetization 2.7500460 Broyden mixing: rms(total) = 0.15347E+01 rms(broyden)= 0.15345E+01 rms(prec ) = 0.18279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -257.20220665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.84194308 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579798 eigenvalues EBANDS = -132.68941511 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.02021039 eV energy without entropy = -21.02600837 energy(sigma->0) = -21.02214305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 462 total energy-change (2. order) : 0.1343673E+02 (-0.4077941E+01) number of electron 8.9999992 magnetization 2.5156467 augmentation part 0.2229853 magnetization 1.5085916 Broyden mixing: rms(total) = 0.66350E+00 rms(broyden)= 0.66311E+00 rms(prec ) = 0.79099E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -278.99914140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.89028868 PAW double counting = 245.12832789 -245.86956481 entropy T*S EENTRO = 0.00579807 eigenvalues EBANDS = -112.36527362 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -7.58348511 eV energy without entropy = -7.58928318 energy(sigma->0) = -7.58541780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.1160252E+02 (-0.9842420E+00) number of electron 8.9999992 magnetization 1.7620781 augmentation part 0.2069331 magnetization 0.7670693 Broyden mixing: rms(total) = 0.38149E+00 rms(broyden)= 0.38143E+00 rms(prec ) = 0.44117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -288.39541557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 31.81655103 PAW double counting = 345.74189355 -346.57925534 entropy T*S EENTRO = 0.00579811 eigenvalues EBANDS = -105.40165555 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -19.18600369 eV energy without entropy = -19.19180180 energy(sigma->0) = -19.18793639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2823013E+01 (-0.5371654E-01) number of electron 8.9999992 magnetization 1.1423667 augmentation part 0.2056501 magnetization 0.1515492 Broyden mixing: rms(total) = 0.22632E+00 rms(broyden)= 0.22631E+00 rms(prec ) = 0.26256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1614 1.7912 1.0444 0.6487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -291.69459012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 29.32450918 PAW double counting = 415.09889660 -415.88454719 entropy T*S EENTRO = 0.00579816 eigenvalues EBANDS = -102.48516355 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -22.00901684 eV energy without entropy = -22.01481500 energy(sigma->0) = -22.01094956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2755276E+01 (-0.1437415E+00) number of electron 8.9999993 magnetization 1.0517828 augmentation part 0.2017841 magnetization 0.0651592 Broyden mixing: rms(total) = 0.38185E-01 rms(broyden)= 0.38135E-01 rms(prec ) = 0.57412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.9290 1.1927 0.8469 0.6501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -295.25323605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.29655079 PAW double counting = 477.71457838 -478.51666529 entropy T*S EENTRO = 0.00579823 eigenvalues EBANDS = -99.63739850 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.76429236 eV energy without entropy = -24.77009058 energy(sigma->0) = -24.76622510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 405 total energy-change (2. order) :-0.2320324E+00 (-0.4751985E-02) number of electron 8.9999993 magnetization 1.0210224 augmentation part 0.2014272 magnetization 0.0355484 Broyden mixing: rms(total) = 0.21025E-01 rms(broyden)= 0.21013E-01 rms(prec ) = 0.39120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0934 1.8727 1.3321 0.6235 0.8193 0.8193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -295.97186804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.13105292 PAW double counting = 481.95218445 -482.75157027 entropy T*S EENTRO = 0.00579824 eigenvalues EBANDS = -98.98800213 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.99632475 eV energy without entropy = -25.00212299 energy(sigma->0) = -24.99825749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.4442311E-01 (-0.1717035E-02) number of electron 8.9999993 magnetization 0.9818921 augmentation part 0.2011091 magnetization -0.0032038 Broyden mixing: rms(total) = 0.13970E-01 rms(broyden)= 0.13968E-01 rms(prec ) = 0.28771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2370 2.0099 2.0099 1.1314 0.9450 0.6984 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -296.50568147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.11240693 PAW double counting = 478.68234962 -479.48260105 entropy T*S EENTRO = 0.00579824 eigenvalues EBANDS = -98.47910021 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.04074786 eV energy without entropy = -25.04654610 energy(sigma->0) = -25.04268060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 405 total energy-change (2. order) :-0.3068398E-01 (-0.1375761E-02) number of electron 8.9999993 magnetization 0.9797856 augmentation part 0.2009529 magnetization -0.0051227 Broyden mixing: rms(total) = 0.66772E-02 rms(broyden)= 0.66757E-02 rms(prec ) = 0.14584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.5729 2.1830 1.2111 0.8837 0.8837 0.6293 0.6642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -297.46968588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.11302867 PAW double counting = 471.72710034 -472.52697615 entropy T*S EENTRO = 0.00579817 eigenvalues EBANDS = -97.54677707 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.07143184 eV energy without entropy = -25.07723001 energy(sigma->0) = -25.07336457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.9530379E-02 (-0.1210939E-03) number of electron 8.9999993 magnetization 0.9921849 augmentation part 0.2008649 magnetization 0.0074037 Broyden mixing: rms(total) = 0.47100E-02 rms(broyden)= 0.47097E-02 rms(prec ) = 0.10805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2971 2.9937 2.0963 1.2560 1.0997 0.8929 0.7649 0.6557 0.6178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -297.78905576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.11808494 PAW double counting = 471.25399236 -472.05381690 entropy T*S EENTRO = 0.00579817 eigenvalues EBANDS = -97.24204512 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.08096222 eV energy without entropy = -25.08676040 energy(sigma->0) = -25.08289495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.7193666E-02 (-0.1158746E-03) number of electron 8.9999993 magnetization 1.0078636 augmentation part 0.2007347 magnetization 0.0230905 Broyden mixing: rms(total) = 0.32583E-02 rms(broyden)= 0.32582E-02 rms(prec ) = 0.70867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 3.4107 2.1339 1.3978 1.3978 0.9069 0.9069 0.7266 0.6636 0.6121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -298.08112210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.12388990 PAW double counting = 470.94325714 -471.74300948 entropy T*S EENTRO = 0.00579820 eigenvalues EBANDS = -96.96304963 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.08815589 eV energy without entropy = -25.09395409 energy(sigma->0) = -25.09008862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.3205628E-02 (-0.2191215E-03) number of electron 8.9999993 magnetization 1.0069418 augmentation part 0.2006725 magnetization 0.0221108 Broyden mixing: rms(total) = 0.18888E-02 rms(broyden)= 0.18885E-02 rms(prec ) = 0.41318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5390 4.6852 2.5609 1.9013 1.4636 1.0121 0.8914 0.8914 0.7304 0.6127 0.6411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -298.20594172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.12265486 PAW double counting = 470.54653177 -471.34594036 entropy T*S EENTRO = 0.00579822 eigenvalues EBANDS = -96.84054438 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.09136152 eV energy without entropy = -25.09715974 energy(sigma->0) = -25.09329426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.6818829E-02 (-0.9713477E-04) number of electron 8.9999993 magnetization 0.9999594 augmentation part 0.2006877 magnetization 0.0151085 Broyden mixing: rms(total) = 0.12121E-02 rms(broyden)= 0.12114E-02 rms(prec ) = 0.25785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 5.3071 2.7989 1.9702 1.4432 1.1204 0.9591 0.9591 0.7913 0.7244 0.6255 0.6255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -298.20397829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.11538821 PAW double counting = 470.96247033 -471.76150083 entropy T*S EENTRO = 0.00579823 eigenvalues EBANDS = -96.84243808 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.09818035 eV energy without entropy = -25.10397858 energy(sigma->0) = -25.10011309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3817006E-02 (-0.4718520E-04) number of electron 8.9999993 magnetization 0.9980924 augmentation part 0.2006913 magnetization 0.0132566 Broyden mixing: rms(total) = 0.12101E-02 rms(broyden)= 0.12096E-02 rms(prec ) = 0.17849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6375 5.6023 3.1365 1.9618 1.9618 1.4557 1.0490 0.9028 0.9028 0.7404 0.6922 0.6222 0.6222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 133.81123524 -Hartree energ DENC = -298.21294203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.11186305 PAW double counting = 471.40420842 -472.20319154 entropy T*S EENTRO = 0.00579824 eigenvalues EBANDS = -96.83381357 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -25.10199735 eV energy without entropy = -25.10779559 energy(sigma->0) = -25.10393010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) ---------------------------------------