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 07:05:25 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 0.465 0.258 0.489- 6 1.63 5 1.64 2 0.551 0.503 0.422- 6 1.63 8 1.64 3 0.290 0.348 0.677- 7 1.64 5 1.64 4 0.262 0.583 0.559- 18 0.97 7 1.65 5 0.326 0.229 0.569- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.594 0.348 0.446- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.247 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.572 0.664 0.400- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.342 0.104 0.648- 5 1.49 10 0.217 0.216 0.468- 5 1.49 11 0.647 0.291 0.321- 6 1.48 12 0.697 0.344 0.552- 6 1.48 13 0.106 0.515 0.751- 7 1.50 14 0.344 0.558 0.804- 7 1.49 15 0.444 0.734 0.428- 8 1.49 16 0.613 0.691 0.259- 8 1.49 17 0.681 0.715 0.490- 8 1.50 18 0.211 0.665 0.545- 4 0.97 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) 0.465221560 0.258318630 0.488844380 0.550736060 0.503323760 0.422203060 0.289704940 0.348453000 0.676697090 0.261616720 0.583218890 0.558790910 0.325752980 0.229394280 0.569473470 0.594480550 0.348282820 0.445792270 0.247418040 0.504681560 0.703548240 0.572281410 0.664451370 0.400201260 0.342333130 0.103679590 0.647566340 0.216747990 0.215915840 0.468260000 0.647181770 0.290718590 0.320551730 0.697222010 0.344164270 0.552281740 0.105775650 0.514873540 0.751129810 0.344241730 0.558044910 0.803717210 0.444071210 0.734176080 0.427682820 0.613342910 0.691359910 0.259074720 0.680843070 0.714528240 0.490005320 0.211114250 0.664932570 0.545237810 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) 0.46522156 0.25831863 0.48884438 0.55073606 0.50332376 0.42220306 0.28970494 0.34845300 0.67669709 0.26161672 0.58321889 0.55879091 0.32575298 0.22939428 0.56947347 0.59448055 0.34828282 0.44579227 0.24741804 0.50468156 0.70354824 0.57228141 0.66445137 0.40020126 0.34233313 0.10367959 0.64756634 0.21674799 0.21591584 0.46826000 0.64718177 0.29071859 0.32055173 0.69722201 0.34416427 0.55228174 0.10577565 0.51487354 0.75112981 0.34424173 0.55804491 0.80371721 0.44407121 0.73417608 0.42768282 0.61334291 0.69135991 0.25907472 0.68084307 0.71452824 0.49000532 0.21111425 0.66493257 0.54523781 position of ions in cartesian coordinates (Angst): 4.65221560 2.58318630 4.88844380 5.50736060 5.03323760 4.22203060 2.89704940 3.48453000 6.76697090 2.61616720 5.83218890 5.58790910 3.25752980 2.29394280 5.69473470 5.94480550 3.48282820 4.45792270 2.47418040 5.04681560 7.03548240 5.72281410 6.64451370 4.00201260 3.42333130 1.03679590 6.47566340 2.16747990 2.15915840 4.68260000 6.47181770 2.90718590 3.20551730 6.97222010 3.44164270 5.52281740 1.05775650 5.14873540 7.51129810 3.44241730 5.58044910 8.03717210 4.44071210 7.34176080 4.27682820 6.13342910 6.91359910 2.59074720 6.80843070 7.14528240 4.90005320 2.11114250 6.64932570 5.45237810 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1339 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3686705E+03 (-0.1429378E+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 = 909.23008731 -Hartree energ DENC = -2702.25442175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87468004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00315389 eigenvalues EBANDS = -270.90152905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.67048066 eV energy without entropy = 368.67363455 energy(sigma->0) = 368.67153196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3669690E+03 (-0.3553737E+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 = 909.23008731 -Hartree energ DENC = -2702.25442175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87468004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00336020 eigenvalues EBANDS = -637.87702956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.70149424 eV energy without entropy = 1.69813404 energy(sigma->0) = 1.70037417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9774704E+02 (-0.9745615E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2702.25442175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87468004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02656614 eigenvalues EBANDS = -735.64728039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.04555066 eV energy without entropy = -96.07211679 energy(sigma->0) = -96.05440603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4274404E+01 (-0.4265495E+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 = 909.23008731 -Hartree energ DENC = -2702.25442175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87468004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02996264 eigenvalues EBANDS = -739.92508051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31995427 eV energy without entropy = -100.34991691 energy(sigma->0) = -100.32994181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8321563E-01 (-0.8318082E-01) number of electron 50.0000062 magnetization augmentation part 2.6847412 magnetization Broyden mixing: rms(total) = 0.22388E+01 rms(broyden)= 0.22377E+01 rms(prec ) = 0.27521E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2702.25442175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87468004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02986027 eigenvalues EBANDS = -740.00819376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40316990 eV energy without entropy = -100.43303016 energy(sigma->0) = -100.41312332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8721609E+01 (-0.3116925E+01) number of electron 50.0000050 magnetization augmentation part 2.1207361 magnetization Broyden mixing: rms(total) = 0.11730E+01 rms(broyden)= 0.11726E+01 rms(prec ) = 0.13112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1719 1.1719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2806.60063791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64176193 PAW double counting = 3123.32909722 -3061.76742546 entropy T*S EENTRO = 0.02606433 eigenvalues EBANDS = -632.17565964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68156102 eV energy without entropy = -91.70762535 energy(sigma->0) = -91.69024913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8680147E+00 (-0.1781826E+00) number of electron 50.0000048 magnetization augmentation part 2.0376489 magnetization Broyden mixing: rms(total) = 0.48423E+00 rms(broyden)= 0.48415E+00 rms(prec ) = 0.59569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2655 1.1186 1.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2833.49505331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75900368 PAW double counting = 4764.85238792 -4703.41457955 entropy T*S EENTRO = 0.02634869 eigenvalues EBANDS = -606.40689222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81354627 eV energy without entropy = -90.83989497 energy(sigma->0) = -90.82232917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4130080E+00 (-0.5500261E-01) number of electron 50.0000049 magnetization augmentation part 2.0562825 magnetization Broyden mixing: rms(total) = 0.17542E+00 rms(broyden)= 0.17539E+00 rms(prec ) = 0.24239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 2.1336 1.0747 1.0747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2849.72799483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.04934663 PAW double counting = 5498.51061514 -5437.08884206 entropy T*S EENTRO = 0.02489291 eigenvalues EBANDS = -591.03379461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40053832 eV energy without entropy = -90.42543123 energy(sigma->0) = -90.40883596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9136421E-01 (-0.1510139E-01) number of electron 50.0000049 magnetization augmentation part 2.0646975 magnetization Broyden mixing: rms(total) = 0.54962E-01 rms(broyden)= 0.54896E-01 rms(prec ) = 0.10643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3410 2.2610 1.1310 1.1310 0.8409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2864.45992550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98330945 PAW double counting = 5813.91320331 -5752.54081296 entropy T*S EENTRO = 0.02659321 eigenvalues EBANDS = -577.09678012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30917411 eV energy without entropy = -90.33576732 energy(sigma->0) = -90.31803851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1333106E-01 (-0.3558758E-02) number of electron 50.0000049 magnetization augmentation part 2.0567396 magnetization Broyden mixing: rms(total) = 0.34481E-01 rms(broyden)= 0.34471E-01 rms(prec ) = 0.70759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.1896 1.7489 1.0484 1.0484 0.7872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2870.88572595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28246791 PAW double counting = 5856.85854165 -5795.50541934 entropy T*S EENTRO = 0.02511858 eigenvalues EBANDS = -570.93606440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29584304 eV energy without entropy = -90.32096162 energy(sigma->0) = -90.30421590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1691067E-02 (-0.1145042E-02) number of electron 50.0000049 magnetization augmentation part 2.0519465 magnetization Broyden mixing: rms(total) = 0.21992E-01 rms(broyden)= 0.21968E-01 rms(prec ) = 0.47765E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4290 2.3908 2.3908 1.0635 1.0635 0.8327 0.8327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2875.59188228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40952084 PAW double counting = 5828.40346710 -5767.03150143 entropy T*S EENTRO = 0.02452418 eigenvalues EBANDS = -566.37690103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29753411 eV energy without entropy = -90.32205829 energy(sigma->0) = -90.30570884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3023873E-02 (-0.2890322E-03) number of electron 50.0000049 magnetization augmentation part 2.0537867 magnetization Broyden mixing: rms(total) = 0.14027E-01 rms(broyden)= 0.13990E-01 rms(prec ) = 0.30339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4145 2.5358 2.5358 1.1824 1.1824 0.9751 0.7449 0.7449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2878.46609552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46884056 PAW double counting = 5798.47703865 -5737.08258861 entropy T*S EENTRO = 0.02545895 eigenvalues EBANDS = -563.58845053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30055799 eV energy without entropy = -90.32601694 energy(sigma->0) = -90.30904430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3101087E-02 (-0.2177498E-03) number of electron 50.0000049 magnetization augmentation part 2.0556906 magnetization Broyden mixing: rms(total) = 0.10464E-01 rms(broyden)= 0.10454E-01 rms(prec ) = 0.20405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 3.1994 2.3786 1.9669 1.1592 1.1592 0.9597 0.7394 0.7394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2879.81892757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48159361 PAW double counting = 5784.90450598 -5723.49706893 entropy T*S EENTRO = 0.02484150 eigenvalues EBANDS = -562.26384218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30365907 eV energy without entropy = -90.32850058 energy(sigma->0) = -90.31193957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4443369E-02 (-0.2849128E-03) number of electron 50.0000049 magnetization augmentation part 2.0538943 magnetization Broyden mixing: rms(total) = 0.58619E-02 rms(broyden)= 0.58567E-02 rms(prec ) = 0.10544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5779 4.0897 2.4800 2.1084 1.1435 1.1435 0.9647 0.8554 0.7080 0.7080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.04254630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53185084 PAW double counting = 5790.41906243 -5729.01377452 entropy T*S EENTRO = 0.02498706 eigenvalues EBANDS = -560.09292046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30810244 eV energy without entropy = -90.33308951 energy(sigma->0) = -90.31643146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1408329E-02 (-0.3753488E-04) number of electron 50.0000049 magnetization augmentation part 2.0536152 magnetization Broyden mixing: rms(total) = 0.50134E-02 rms(broyden)= 0.50123E-02 rms(prec ) = 0.83796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6093 4.2946 2.4284 2.4284 1.1174 1.1174 1.1554 1.1554 0.9305 0.7331 0.7331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.21785033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52204811 PAW double counting = 5786.42869978 -5725.02146832 entropy T*S EENTRO = 0.02491280 eigenvalues EBANDS = -559.91109132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30951077 eV energy without entropy = -90.33442357 energy(sigma->0) = -90.31781504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.2539987E-02 (-0.1021992E-03) number of electron 50.0000049 magnetization augmentation part 2.0548381 magnetization Broyden mixing: rms(total) = 0.42870E-02 rms(broyden)= 0.42824E-02 rms(prec ) = 0.63534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6677 5.3682 2.6765 2.1484 1.6044 1.0998 1.0998 0.9777 0.9777 0.9357 0.7282 0.7282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.35138451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51400575 PAW double counting = 5784.90926343 -5723.50041906 entropy T*S EENTRO = 0.02500974 eigenvalues EBANDS = -559.77376462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31205076 eV energy without entropy = -90.33706050 energy(sigma->0) = -90.32038734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.8399392E-03 (-0.1888415E-04) number of electron 50.0000049 magnetization augmentation part 2.0546373 magnetization Broyden mixing: rms(total) = 0.39416E-02 rms(broyden)= 0.39411E-02 rms(prec ) = 0.53569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6872 5.6764 2.8900 2.2106 1.9686 1.1703 1.1703 1.0075 0.8898 0.7266 0.7266 0.9047 0.9047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.34716209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50811837 PAW double counting = 5783.58252377 -5722.17444760 entropy T*S EENTRO = 0.02494382 eigenvalues EBANDS = -559.77210548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31289070 eV energy without entropy = -90.33783452 energy(sigma->0) = -90.32120530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.6422152E-03 (-0.1667449E-04) number of electron 50.0000049 magnetization augmentation part 2.0544900 magnetization Broyden mixing: rms(total) = 0.19482E-02 rms(broyden)= 0.19468E-02 rms(prec ) = 0.28025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7157 6.1886 3.0047 2.4081 1.5392 1.5392 1.0206 1.0206 1.1703 1.1703 0.7317 0.7317 0.8896 0.8896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.39033488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50706885 PAW double counting = 5785.53129467 -5724.12297709 entropy T*S EENTRO = 0.02496882 eigenvalues EBANDS = -559.72879177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31353291 eV energy without entropy = -90.33850173 energy(sigma->0) = -90.32185585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.3738999E-03 (-0.1085131E-04) number of electron 50.0000049 magnetization augmentation part 2.0541173 magnetization Broyden mixing: rms(total) = 0.12482E-02 rms(broyden)= 0.12461E-02 rms(prec ) = 0.16870E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7529 6.7158 3.2895 2.4522 2.1272 0.9891 0.9891 1.3560 1.1578 1.1578 0.7309 0.7309 0.9386 0.9386 0.9674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.41968894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50931513 PAW double counting = 5787.27947293 -5725.87155646 entropy T*S EENTRO = 0.02494244 eigenvalues EBANDS = -559.70163042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31390681 eV energy without entropy = -90.33884926 energy(sigma->0) = -90.32222096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1969130E-03 (-0.1863865E-05) number of electron 50.0000049 magnetization augmentation part 2.0541094 magnetization Broyden mixing: rms(total) = 0.10135E-02 rms(broyden)= 0.10134E-02 rms(prec ) = 0.13086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8096 7.2748 3.9062 2.5728 2.2963 1.0490 1.0490 1.1934 1.1934 0.7310 0.7310 1.1760 1.0549 0.9968 0.9968 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.40680463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50832082 PAW double counting = 5786.69246115 -5725.28429405 entropy T*S EENTRO = 0.02493807 eigenvalues EBANDS = -559.71396359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31410372 eV energy without entropy = -90.33904179 energy(sigma->0) = -90.32241641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8165123E-04 (-0.1459625E-05) number of electron 50.0000049 magnetization augmentation part 2.0540967 magnetization Broyden mixing: rms(total) = 0.43768E-03 rms(broyden)= 0.43729E-03 rms(prec ) = 0.59155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8854 7.5164 4.4246 2.4889 2.4889 2.1360 1.0497 1.0497 1.1929 1.1929 1.1283 1.1283 1.1510 0.7307 0.7307 0.8790 0.8790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.39899316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50788146 PAW double counting = 5786.13344930 -5724.72526412 entropy T*S EENTRO = 0.02493179 eigenvalues EBANDS = -559.72142914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31418538 eV energy without entropy = -90.33911716 energy(sigma->0) = -90.32249597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.5927449E-04 (-0.1125306E-05) number of electron 50.0000049 magnetization augmentation part 2.0541705 magnetization Broyden mixing: rms(total) = 0.17926E-03 rms(broyden)= 0.17881E-03 rms(prec ) = 0.23955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8555 7.7072 4.5923 2.6327 2.6327 1.9335 1.0520 1.0520 1.1648 1.1648 1.2879 1.1404 1.1404 0.7311 0.7311 0.9252 0.8275 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.38419708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50742409 PAW double counting = 5785.46757777 -5724.05934714 entropy T*S EENTRO = 0.02493654 eigenvalues EBANDS = -559.73587733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31424465 eV energy without entropy = -90.33918119 energy(sigma->0) = -90.32255683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5980175E-05 (-0.2219332E-06) number of electron 50.0000049 magnetization augmentation part 2.0541705 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.23008731 -Hartree energ DENC = -2882.38496979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50742601 PAW double counting = 5785.34568171 -5723.93742524 entropy T*S EENTRO = 0.02493618 eigenvalues EBANDS = -559.73513801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31425063 eV energy without entropy = -90.33918681 energy(sigma->0) = -90.32256269 -------------------------------------------------------------------------------------------------------- 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 -79.6707 2 -79.6026 3 -79.6029 4 -79.5416 5 -93.0794 6 -93.0143 7 -92.9478 8 -92.6251 9 -39.5945 10 -39.5564 11 -39.6094 12 -39.6112 13 -39.5199 14 -39.4381 15 -39.5859 16 -39.5295 17 -39.5898 18 -43.9511 E-fermi : -5.6895 XC(G=0): -2.6634 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1856 2.00000 2 -23.9524 2.00000 3 -23.5957 2.00000 4 -23.2982 2.00000 5 -14.1194 2.00000 6 -13.3979 2.00000 7 -12.5064 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-.118E+02 0.304E+02 0.145E+02 -.273E-03 -.129E-02 0.255E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65222 2.58319 4.88844 -0.029971 -0.046538 0.075927 5.50736 5.03324 4.22203 -0.021693 -0.000257 -0.054538 2.89705 3.48453 6.76697 -0.026801 -0.068455 -0.040361 2.61617 5.83219 5.58791 -0.051425 0.110411 -0.047760 3.25753 2.29394 5.69473 -0.126417 0.012195 0.027397 5.94481 3.48283 4.45792 -0.014884 0.040744 -0.006446 2.47418 5.04682 7.03548 -0.010109 -0.016233 0.032204 5.72281 6.64451 4.00201 0.072472 0.092767 -0.105184 3.42333 1.03680 6.47566 0.008232 0.034885 -0.011740 2.16748 2.15916 4.68260 0.035838 0.028769 0.057658 6.47182 2.90719 3.20552 0.061886 -0.066292 -0.215312 6.97222 3.44164 5.52282 0.098487 -0.041507 0.189450 1.05776 5.14874 7.51130 0.115653 -0.077046 0.051726 3.44242 5.58045 8.03717 -0.086520 0.000731 0.002628 4.44071 7.34176 4.27683 0.026708 0.072233 0.022719 6.13343 6.91360 2.59075 -0.003161 -0.030550 -0.010758 6.80843 7.14528 4.90005 -0.051493 0.001722 0.040716 2.11114 6.64933 5.45238 0.003198 -0.047581 -0.008326 ----------------------------------------------------------------------------------- total drift: 0.008827 0.004034 0.008649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3142506309 eV energy without entropy= -90.3391868148 energy(sigma->0) = -90.32256269 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.223 2 1.231 2.987 0.004 4.222 3 1.234 2.978 0.005 4.217 4 1.244 2.950 0.010 4.205 5 0.669 0.953 0.309 1.932 6 0.670 0.969 0.321 1.960 7 0.673 0.959 0.301 1.934 8 0.686 0.980 0.207 1.873 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.155 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.10 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.183 User time (sec): 160.276 System time (sec): 0.908 Elapsed time (sec): 161.645 Maximum memory used (kb): 891864. Average memory used (kb): N/A Minor page faults: 174780 Major page faults: 0 Voluntary context switches: 5575