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 2024.09.26 23:47:19 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 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 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 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.076 0.981 0.642- 2 0.962 0.655 0.781- 3 0.479 0.410 0.435- 4 0.083 0.316 0.774- 5 0.252 0.061 0.491- 6 0.434 0.121 0.837- 7 0.193 0.009 0.816- 8 0.797 0.116 0.585- 20 1.24 9 0.029 0.760 0.331- 10 0.137 0.453 0.389- 11 0.089 0.626 0.308- 12 0.506 0.657 0.175- 13 0.342 0.135 0.398- 14 0.842 0.896 0.813- 15 0.113 0.806 0.059- 16 0.274 0.745 0.339- 17 0.298 0.552 0.737- 18 0.672 0.758 0.833- 19 0.993 0.319 0.535- 20 0.831 0.197 0.635- 8 1.24 21 0.671 0.314 0.464- 22 0.784 0.183 0.370- 23 0.031 0.906 0.752- 24 0.820 0.352 0.779- 25 0.887 0.780 0.689- 26 0.497 0.813 0.740- 27 0.458 0.659 0.737- 28 0.855 0.007 0.349- 29 0.561 0.201 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.076259050 0.981486350 0.641694170 0.961606310 0.655179940 0.780736220 0.479415520 0.409726680 0.435141340 0.082790600 0.316213030 0.773923250 0.251833060 0.061455380 0.491475710 0.433723170 0.120999790 0.836706560 0.193406560 0.009120020 0.816316340 0.797118730 0.116383870 0.585337890 0.028775550 0.759799480 0.330504410 0.137382500 0.453072200 0.388912030 0.088807730 0.625972090 0.307551960 0.506109130 0.656577590 0.174926590 0.341613080 0.135295410 0.398378760 0.841719980 0.896425610 0.812970950 0.113202680 0.805749740 0.058525150 0.273671900 0.744586910 0.338636930 0.297882480 0.551505930 0.737481420 0.672404590 0.758294290 0.833375410 0.993342690 0.319337800 0.535418830 0.830608270 0.197092270 0.635199490 0.671140680 0.314359740 0.463977260 0.783538820 0.183090300 0.369690320 0.031144940 0.906152920 0.751992810 0.819880330 0.351615150 0.778977320 0.887378870 0.779983880 0.688628570 0.496936980 0.813438530 0.739537200 0.458128810 0.659232050 0.736664650 0.854834500 0.007314830 0.349356130 0.560631630 0.201289420 0.314374340 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07625905 0.98148635 0.64169417 0.96160631 0.65517994 0.78073622 0.47941552 0.40972668 0.43514134 0.08279060 0.31621303 0.77392325 0.25183306 0.06145538 0.49147571 0.43372317 0.12099979 0.83670656 0.19340656 0.00912002 0.81631634 0.79711873 0.11638387 0.58533789 0.02877555 0.75979948 0.33050441 0.13738250 0.45307220 0.38891203 0.08880773 0.62597209 0.30755196 0.50610913 0.65657759 0.17492659 0.34161308 0.13529541 0.39837876 0.84171998 0.89642561 0.81297095 0.11320268 0.80574974 0.05852515 0.27367190 0.74458691 0.33863693 0.29788248 0.55150593 0.73748142 0.67240459 0.75829429 0.83337541 0.99334269 0.31933780 0.53541883 0.83060827 0.19709227 0.63519949 0.67114068 0.31435974 0.46397726 0.78353882 0.18309030 0.36969032 0.03114494 0.90615292 0.75199281 0.81988033 0.35161515 0.77897732 0.88737887 0.77998388 0.68862857 0.49693698 0.81343853 0.73953720 0.45812881 0.65923205 0.73666465 0.85483450 0.00731483 0.34935613 0.56063163 0.20128942 0.31437434 position of ions in cartesian coordinates (Angst): 1.14388575 11.77783620 7.70033004 14.42409465 7.86215928 9.36883464 7.19123280 4.91672016 5.22169608 1.24185900 3.79455636 9.28707900 3.77749590 0.73746456 5.89770852 6.50584755 1.45199748 10.04047872 2.90109840 0.10944024 9.79579608 11.95678095 1.39660644 7.02405468 0.43163325 9.11759376 3.96605292 2.06073750 5.43686640 4.66694436 1.33211595 7.51166508 3.69062352 7.59163695 7.87893108 2.09911908 5.12419620 1.62354492 4.78054512 12.62579970 10.75710732 9.75565140 1.69804020 9.66899688 0.70230180 4.10507850 8.93504292 4.06364316 4.46823720 6.61807116 8.84977704 10.08606885 9.09953148 10.00050492 14.90014035 3.83205360 6.42502596 12.45912405 2.36510724 7.62239388 10.06711020 3.77231688 5.56772712 11.75308230 2.19708360 4.43628384 0.46717410 10.87383504 9.02391372 12.29820495 4.21938180 9.34772784 13.31068305 9.35980656 8.26354284 7.45405470 9.76126236 8.87444640 6.87193215 7.91078460 8.83997580 12.82251750 0.08777796 4.19227356 8.40947445 2.41547304 3.77249208 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2428 Maximum index for augmentation-charges 4339 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2839840E+03 (-0.1424488E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1266.28751487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.55014633 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01518326 eigenvalues EBANDS = -228.88497098 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.98401910 eV energy without entropy = 283.96883584 energy(sigma->0) = 283.97895801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2530905E+03 (-0.2449294E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1266.28751487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.55014633 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02021506 eigenvalues EBANDS = -481.94009887 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.89349290 eV energy without entropy = 30.91370795 energy(sigma->0) = 30.90023125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.7383024E+02 (-0.6275945E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1266.28751487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.55014633 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.07013144 eigenvalues EBANDS = -555.86068902 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.93675076 eV energy without entropy = -43.00688220 energy(sigma->0) = -42.96012791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1427798E+02 (-0.1077893E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1266.28751487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.55014633 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17839265 eigenvalues EBANDS = -569.89014451 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.21473033 eV energy without entropy = -57.03633768 energy(sigma->0) = -57.15526611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1672436E+01 (-0.1591485E+01) number of electron 63.9999934 magnetization augmentation part 0.7929845 magnetization Broyden mixing: rms(total) = 0.26155E+01 rms(broyden)= 0.26141E+01 rms(prec ) = 0.37206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1266.28751487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.55014633 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.16400383 eigenvalues EBANDS = -571.57696976 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.88716677 eV energy without entropy = -58.72316293 energy(sigma->0) = -58.83249882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5722275E+02 (-0.6605016E+02) number of electron 64.0000036 magnetization augmentation part -2.1258974 magnetization Broyden mixing: rms(total) = 0.47591E+01 rms(broyden)= 0.47565E+01 rms(prec ) = 0.64605E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3410 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1412.00131424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.69725584 PAW double counting = 1867.97120755 -1768.72588744 entropy T*S EENTRO = -0.01993269 eigenvalues EBANDS = -490.60303008 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.10991582 eV energy without entropy = -116.08998313 energy(sigma->0) = -116.10327159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.6223172E+02 (-0.6531967E+01) number of electron 63.9999969 magnetization augmentation part -1.0696749 magnetization Broyden mixing: rms(total) = 0.27899E+01 rms(broyden)= 0.27890E+01 rms(prec ) = 0.38098E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2452 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1312.06426020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.05315872 PAW double counting = 1728.13531823 -1628.18063586 entropy T*S EENTRO = 0.09312736 eigenvalues EBANDS = -524.48669193 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -53.87819843 eV energy without entropy = -53.97132579 energy(sigma->0) = -53.90924088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.6897774E+01 (-0.3272838E+01) number of electron 63.9999955 magnetization augmentation part -0.8501611 magnetization Broyden mixing: rms(total) = 0.24611E+01 rms(broyden)= 0.24607E+01 rms(prec ) = 0.33884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2912 0.3614 0.2561 0.2561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1307.24060325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.77810534 PAW double counting = 1723.80610047 -1623.80921303 entropy T*S EENTRO = 0.03474629 eigenvalues EBANDS = -522.12134570 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.98042463 eV energy without entropy = -47.01517092 energy(sigma->0) = -46.99200672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) : 0.2851967E+01 (-0.5354042E+00) number of electron 63.9999970 magnetization augmentation part -1.0832985 magnetization Broyden mixing: rms(total) = 0.23760E+01 rms(broyden)= 0.23758E+01 rms(prec ) = 0.32676E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3465 0.3967 0.3967 0.2962 0.2962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1310.27369795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.90082663 PAW double counting = 1708.60488879 -1608.65144504 entropy T*S EENTRO = 0.04140296 eigenvalues EBANDS = -516.32221856 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.12845793 eV energy without entropy = -44.16986089 energy(sigma->0) = -44.14225892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) : 0.2048187E+00 (-0.5031854E+01) number of electron 64.0000036 magnetization augmentation part -1.2364105 magnetization Broyden mixing: rms(total) = 0.30743E+01 rms(broyden)= 0.30723E+01 rms(prec ) = 0.41686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3297 0.3929 0.3929 0.3481 0.3481 0.1663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1305.14055967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.62508534 PAW double counting = 1659.81691087 -1559.84429948 entropy T*S EENTRO = -0.00057497 eigenvalues EBANDS = -520.95198659 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.92363926 eV energy without entropy = -43.92306429 energy(sigma->0) = -43.92344760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 593 total energy-change (2. order) :-0.2409499E+01 (-0.1902894E+01) number of electron 64.0000010 magnetization augmentation part -0.9326426 magnetization Broyden mixing: rms(total) = 0.33223E+01 rms(broyden)= 0.33215E+01 rms(prec ) = 0.45478E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3585 0.5878 0.5878 0.3176 0.3176 0.2152 0.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1295.42266325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.17159545 PAW double counting = 1626.38390531 -1526.29413808 entropy T*S EENTRO = -0.05689663 eigenvalues EBANDS = -532.68672671 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.33313866 eV energy without entropy = -46.27624203 energy(sigma->0) = -46.31417311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.3132913E+01 (-0.1781810E+01) number of electron 63.9999944 magnetization augmentation part 0.2976663 magnetization Broyden mixing: rms(total) = 0.22262E+01 rms(broyden)= 0.22244E+01 rms(prec ) = 0.31365E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3694 0.9296 0.3183 0.3183 0.3556 0.3556 0.1543 0.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1284.35066105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.31312142 PAW double counting = 1646.83992755 -1546.62623639 entropy T*S EENTRO = 0.01677833 eigenvalues EBANDS = -539.96494071 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.20022560 eV energy without entropy = -43.21700392 energy(sigma->0) = -43.20581837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.2995795E+01 (-0.1009401E+01) number of electron 64.0000011 magnetization augmentation part -0.7373845 magnetization Broyden mixing: rms(total) = 0.26340E+01 rms(broyden)= 0.26330E+01 rms(prec ) = 0.35542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3775 1.1425 0.3284 0.3284 0.3809 0.3809 0.2409 0.1091 0.1091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1294.96562249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.75600680 PAW double counting = 1681.25472919 -1581.12886795 entropy T*S EENTRO = -0.02741153 eigenvalues EBANDS = -526.66504987 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.20443059 eV energy without entropy = -40.17701906 energy(sigma->0) = -40.19529342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.5440690E+00 (-0.2811377E+00) number of electron 63.9999993 magnetization augmentation part -0.8445223 magnetization Broyden mixing: rms(total) = 0.15457E+01 rms(broyden)= 0.15426E+01 rms(prec ) = 0.22780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3597 1.2142 0.3341 0.3341 0.3886 0.3886 0.2877 0.1200 0.1200 0.0500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1297.14290596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.84628136 PAW double counting = 1696.67322263 -1596.53530095 entropy T*S EENTRO = -0.23188681 eigenvalues EBANDS = -523.84155712 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.66036159 eV energy without entropy = -39.42847478 energy(sigma->0) = -39.58306598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) : 0.1303069E-01 (-0.6597329E+00) number of electron 63.9999971 magnetization augmentation part -0.8497661 magnetization Broyden mixing: rms(total) = 0.17227E+01 rms(broyden)= 0.17199E+01 rms(prec ) = 0.23842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3593 1.2718 0.3319 0.3319 0.4567 0.3373 0.2894 0.2894 0.1206 0.1206 0.0431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1298.60133183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.76493001 PAW double counting = 1709.08595380 -1608.95905483 entropy T*S EENTRO = -0.06729488 eigenvalues EBANDS = -522.44231843 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.64733089 eV energy without entropy = -39.58003602 energy(sigma->0) = -39.62489927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4868176E+00 (-0.2691887E+00) number of electron 63.9999960 magnetization augmentation part -0.4713814 magnetization Broyden mixing: rms(total) = 0.59110E+00 rms(broyden)= 0.58890E+00 rms(prec ) = 0.86284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3726 1.3547 0.6111 0.3291 0.3291 0.4401 0.2999 0.2999 0.1474 0.1221 0.1221 0.0426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1296.78636324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.57898509 PAW double counting = 1711.52938109 -1611.37764242 entropy T*S EENTRO = -0.18692050 eigenvalues EBANDS = -523.48973861 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16051334 eV energy without entropy = -38.97359284 energy(sigma->0) = -39.09820651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5997637E+00 (-0.2384087E+00) number of electron 63.9999963 magnetization augmentation part -0.8142340 magnetization Broyden mixing: rms(total) = 0.17684E+01 rms(broyden)= 0.17672E+01 rms(prec ) = 0.24436E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3985 1.5192 0.9207 0.3275 0.3275 0.3931 0.3391 0.3391 0.2119 0.1177 0.1177 0.1259 0.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1297.92622582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.49108419 PAW double counting = 1723.21459576 -1623.06428912 entropy T*S EENTRO = -0.01933740 eigenvalues EBANDS = -523.02788991 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.76027704 eV energy without entropy = -39.74093964 energy(sigma->0) = -39.75383124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.4107199E+00 (-0.2420273E+00) number of electron 63.9999949 magnetization augmentation part -0.4201150 magnetization Broyden mixing: rms(total) = 0.12110E+01 rms(broyden)= 0.12103E+01 rms(prec ) = 0.16595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4038 1.7479 0.9217 0.3287 0.3287 0.3422 0.3422 0.3794 0.2960 0.1443 0.1443 0.1157 0.1157 0.0426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1294.59083459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.24002878 PAW double counting = 1718.59849035 -1618.41719369 entropy T*S EENTRO = -0.06098481 eigenvalues EBANDS = -525.69084839 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.34955711 eV energy without entropy = -39.28857229 energy(sigma->0) = -39.32922883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.1674327E+00 (-0.1026969E+00) number of electron 63.9999959 magnetization augmentation part -0.3016295 magnetization Broyden mixing: rms(total) = 0.98241E+00 rms(broyden)= 0.98181E+00 rms(prec ) = 0.13643E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4205 1.8531 1.2392 0.3293 0.3293 0.4027 0.4027 0.3202 0.3202 0.1808 0.1136 0.1136 0.1198 0.1198 0.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.98644803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.13910850 PAW double counting = 1713.68052311 -1613.49354797 entropy T*S EENTRO = -0.18460359 eigenvalues EBANDS = -525.90894173 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.18212445 eV energy without entropy = -38.99752086 energy(sigma->0) = -39.12058992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.3492598E-01 (-0.6773904E-01) number of electron 63.9999953 magnetization augmentation part -0.2747039 magnetization Broyden mixing: rms(total) = 0.79129E+00 rms(broyden)= 0.79088E+00 rms(prec ) = 0.11023E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4094 1.8967 1.2463 0.3293 0.3293 0.4152 0.4152 0.3023 0.3023 0.2205 0.1870 0.1408 0.1162 0.1162 0.0427 0.0813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.34130096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.04308711 PAW double counting = 1710.94629138 -1610.76714573 entropy T*S EENTRO = -0.17230108 eigenvalues EBANDS = -526.42761445 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14719847 eV energy without entropy = -38.97489739 energy(sigma->0) = -39.08976477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.7666921E-01 (-0.1404823E-01) number of electron 63.9999961 magnetization augmentation part -0.3850649 magnetization Broyden mixing: rms(total) = 0.51893E+00 rms(broyden)= 0.51869E+00 rms(prec ) = 0.73914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4297 2.0005 1.2467 0.5280 0.5280 0.3292 0.3292 0.3491 0.3491 0.3279 0.2372 0.1158 0.1158 0.1416 0.1416 0.0923 0.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.73855959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.03214663 PAW double counting = 1710.42974031 -1610.25437810 entropy T*S EENTRO = -0.24099983 eigenvalues EBANDS = -525.87026393 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07052925 eV energy without entropy = -38.82952942 energy(sigma->0) = -38.99019598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.6440097E-02 (-0.2499265E-01) number of electron 63.9999960 magnetization augmentation part -0.5207835 magnetization Broyden mixing: rms(total) = 0.50565E+00 rms(broyden)= 0.50496E+00 rms(prec ) = 0.69669E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4330 1.9051 1.5326 0.5552 0.5552 0.3290 0.3290 0.3370 0.3370 0.3492 0.2875 0.2049 0.1160 0.1160 0.1364 0.1364 0.0915 0.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1294.06237808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98840272 PAW double counting = 1712.08189611 -1611.90514855 entropy T*S EENTRO = -0.27550609 eigenvalues EBANDS = -525.46314052 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06408916 eV energy without entropy = -38.78858306 energy(sigma->0) = -38.97225379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.6696047E-01 (-0.7988182E-01) number of electron 63.9999984 magnetization augmentation part -0.6632881 magnetization Broyden mixing: rms(total) = 0.98947E+00 rms(broyden)= 0.98841E+00 rms(prec ) = 0.13392E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4169 1.9010 1.5299 0.6007 0.6007 0.3291 0.3291 0.3344 0.3344 0.3111 0.3111 0.2074 0.1159 0.1159 0.1384 0.1384 0.0427 0.0908 0.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1294.02403611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94415071 PAW double counting = 1706.81554470 -1606.64577708 entropy T*S EENTRO = -0.30720415 eigenvalues EBANDS = -525.48551295 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.13104963 eV energy without entropy = -38.82384548 energy(sigma->0) = -39.02864825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) : 0.6385952E-01 (-0.2838162E-02) number of electron 63.9999978 magnetization augmentation part -0.5696578 magnetization Broyden mixing: rms(total) = 0.68567E+00 rms(broyden)= 0.68562E+00 rms(prec ) = 0.93978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4474 1.9847 1.4964 0.7929 0.7929 0.3292 0.3292 0.4999 0.3273 0.3273 0.2931 0.2406 0.2274 0.2274 0.1160 0.1160 0.1328 0.1328 0.0918 0.0427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.70008218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93804487 PAW double counting = 1706.22056881 -1606.04484897 entropy T*S EENTRO = -0.30495052 eigenvalues EBANDS = -525.74770738 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06719011 eV energy without entropy = -38.76223959 energy(sigma->0) = -38.96553994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1678916E-01 (-0.5848548E-01) number of electron 63.9999958 magnetization augmentation part -0.5127650 magnetization Broyden mixing: rms(total) = 0.63738E+00 rms(broyden)= 0.63582E+00 rms(prec ) = 0.87193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4524 2.0531 1.6150 0.8075 0.7273 0.7273 0.3292 0.3292 0.3316 0.3316 0.2933 0.2933 0.2036 0.2036 0.1689 0.1160 0.1160 0.1334 0.1334 0.0427 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.67800698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.89744346 PAW double counting = 1707.86033079 -1607.67940475 entropy T*S EENTRO = -0.24552397 eigenvalues EBANDS = -525.81060308 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08397927 eV energy without entropy = -38.83845531 energy(sigma->0) = -39.00213795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) : 0.7697005E-02 (-0.1668962E-01) number of electron 63.9999967 magnetization augmentation part -0.6344434 magnetization Broyden mixing: rms(total) = 0.35634E+00 rms(broyden)= 0.35622E+00 rms(prec ) = 0.49612E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4584 2.0816 1.8251 0.7536 0.7536 0.7617 0.3292 0.3292 0.3311 0.3311 0.3624 0.3624 0.2199 0.2021 0.2021 0.1160 0.1160 0.1476 0.1340 0.1340 0.0427 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1294.03142173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88243208 PAW double counting = 1706.54929692 -1606.37551122 entropy T*S EENTRO = -0.30917469 eigenvalues EBANDS = -525.36368888 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07628227 eV energy without entropy = -38.76710758 energy(sigma->0) = -38.97322404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) : 0.1480760E-01 (-0.5636540E-02) number of electron 63.9999970 magnetization augmentation part -0.5681398 magnetization Broyden mixing: rms(total) = 0.11502E+00 rms(broyden)= 0.11411E+00 rms(prec ) = 0.15688E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4675 2.2811 1.9220 0.6939 0.6939 0.7138 0.6566 0.3292 0.3292 0.3327 0.3327 0.2955 0.2955 0.2217 0.2217 0.1910 0.1160 0.1160 0.1333 0.1333 0.1415 0.0427 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.57011408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.84947003 PAW double counting = 1704.25158732 -1604.07607567 entropy T*S EENTRO = -0.32384339 eigenvalues EBANDS = -525.76428414 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06147467 eV energy without entropy = -38.73763128 energy(sigma->0) = -38.95352687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.2073349E-01 (-0.7213445E-02) number of electron 63.9999962 magnetization augmentation part -0.5191712 magnetization Broyden mixing: rms(total) = 0.34156E+00 rms(broyden)= 0.34133E+00 rms(prec ) = 0.46479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5056 2.5130 2.1588 0.9041 0.9041 0.7478 0.7478 0.3292 0.3292 0.3302 0.3302 0.3626 0.3626 0.2467 0.2067 0.2067 0.1803 0.1160 0.1160 0.1331 0.1331 0.1367 0.0427 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.35566095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.81719962 PAW double counting = 1704.38449326 -1604.20558362 entropy T*S EENTRO = -0.28310196 eigenvalues EBANDS = -526.01133975 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08220816 eV energy without entropy = -38.79910619 energy(sigma->0) = -38.98784084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.7847146E-02 (-0.6787692E-02) number of electron 63.9999969 magnetization augmentation part -0.5300989 magnetization Broyden mixing: rms(total) = 0.17146E+00 rms(broyden)= 0.17090E+00 rms(prec ) = 0.24083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5398 3.0495 2.1989 1.1336 0.8760 0.7471 0.7471 0.5955 0.3292 0.3292 0.3304 0.3304 0.3440 0.3440 0.2419 0.2077 0.2077 0.1744 0.0427 0.1160 0.1160 0.1331 0.1331 0.1366 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.18225478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79652934 PAW double counting = 1702.55978137 -1602.38294273 entropy T*S EENTRO = -0.31553827 eigenvalues EBANDS = -526.12172118 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07436101 eV energy without entropy = -38.75882274 energy(sigma->0) = -38.96918159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3792057E-02 (-0.2693360E-02) number of electron 63.9999968 magnetization augmentation part -0.5831343 magnetization Broyden mixing: rms(total) = 0.11692E+00 rms(broyden)= 0.11668E+00 rms(prec ) = 0.16289E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5582 3.4428 2.1655 1.4172 0.7511 0.7511 0.7111 0.7111 0.3292 0.3292 0.3297 0.3297 0.3612 0.3612 0.3622 0.2433 0.2076 0.2076 0.0427 0.1746 0.1160 0.1160 0.1331 0.1331 0.1364 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.43168848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.79920139 PAW double counting = 1704.04054276 -1603.86678339 entropy T*S EENTRO = -0.31755540 eigenvalues EBANDS = -525.87365520 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07815307 eV energy without entropy = -38.76059767 energy(sigma->0) = -38.97230127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6781245E-03 (-0.1047163E-02) number of electron 63.9999965 magnetization augmentation part -0.5334090 magnetization Broyden mixing: rms(total) = 0.13529E+00 rms(broyden)= 0.13524E+00 rms(prec ) = 0.18372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5868 3.5217 2.2757 1.5451 1.2054 0.8550 0.7055 0.7055 0.3292 0.3292 0.4141 0.4141 0.3298 0.3298 0.3461 0.3461 0.2458 0.2076 0.2076 0.0427 0.1747 0.1160 0.1160 0.1331 0.1331 0.1364 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.22241736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78669208 PAW double counting = 1704.27084241 -1604.09491280 entropy T*S EENTRO = -0.30573416 eigenvalues EBANDS = -526.08508661 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07883119 eV energy without entropy = -38.77309703 energy(sigma->0) = -38.97691981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) : 0.1011632E-02 (-0.4151240E-03) number of electron 63.9999967 magnetization augmentation part -0.5516653 magnetization Broyden mixing: rms(total) = 0.51846E-01 rms(broyden)= 0.51786E-01 rms(prec ) = 0.70856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6005 3.6747 2.3753 1.8113 1.0682 0.8373 0.6966 0.6966 0.5844 0.3292 0.3292 0.5180 0.3299 0.3299 0.3643 0.3643 0.2980 0.2461 0.2077 0.2077 0.1746 0.0427 0.1160 0.1160 0.1331 0.1331 0.1364 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.27026881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78613595 PAW double counting = 1704.96652951 -1604.79179402 entropy T*S EENTRO = -0.31389846 eigenvalues EBANDS = -526.02630899 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07781956 eV energy without entropy = -38.76392110 energy(sigma->0) = -38.97318674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.1885875E-02 (-0.3240879E-03) number of electron 63.9999968 magnetization augmentation part -0.5436007 magnetization Broyden mixing: rms(total) = 0.65940E-01 rms(broyden)= 0.65801E-01 rms(prec ) = 0.91593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6244 3.8712 2.5404 1.7674 1.3283 0.8504 0.8504 0.6947 0.6947 0.3292 0.3292 0.4799 0.4799 0.3298 0.3298 0.3528 0.3528 0.2952 0.2468 0.2077 0.2077 0.1746 0.0427 0.1160 0.1160 0.1331 0.1331 0.1364 0.0918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.20754710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78304912 PAW double counting = 1705.17693194 -1605.00155055 entropy T*S EENTRO = -0.31700081 eigenvalues EBANDS = -526.08537329 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07970543 eV energy without entropy = -38.76270463 energy(sigma->0) = -38.97403850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2359773E-03 (-0.7988764E-04) number of electron 63.9999969 magnetization augmentation part -0.5548212 magnetization Broyden mixing: rms(total) = 0.60652E-01 rms(broyden)= 0.60629E-01 rms(prec ) = 0.82649E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6558 4.1656 2.6270 1.6805 1.6805 0.9640 0.9640 0.6796 0.6796 0.7081 0.3292 0.3292 0.4741 0.4741 0.3299 0.3299 0.3526 0.3526 0.2906 0.2468 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.25450157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78504512 PAW double counting = 1705.66419495 -1605.48927332 entropy T*S EENTRO = -0.31972657 eigenvalues EBANDS = -526.03746529 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07994141 eV energy without entropy = -38.76021484 energy(sigma->0) = -38.97336589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2912689E-03 (-0.1451755E-03) number of electron 63.9999970 magnetization augmentation part -0.5762877 magnetization Broyden mixing: rms(total) = 0.83730E-01 rms(broyden)= 0.83709E-01 rms(prec ) = 0.11325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6855 4.3536 2.8586 1.9151 1.9151 1.0914 1.0914 0.6816 0.6816 0.5933 0.5933 0.3292 0.3292 0.4264 0.4264 0.3299 0.3299 0.3563 0.3563 0.3001 0.2466 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.33941503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78922389 PAW double counting = 1705.95538821 -1605.78065914 entropy T*S EENTRO = -0.32436454 eigenvalues EBANDS = -525.95219133 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08023268 eV energy without entropy = -38.75586814 energy(sigma->0) = -38.97211117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.4259670E-03 (-0.6213483E-03) number of electron 63.9999967 magnetization augmentation part -0.5485712 magnetization Broyden mixing: rms(total) = 0.39759E-01 rms(broyden)= 0.39593E-01 rms(prec ) = 0.54079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6976 4.6798 2.8995 1.9625 1.6655 1.1145 1.1145 0.8058 0.8058 0.6954 0.6954 0.3292 0.3292 0.4703 0.4703 0.3299 0.3299 0.3544 0.3544 0.3067 0.3067 0.2465 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.26388171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78546296 PAW double counting = 1706.09711926 -1605.92086108 entropy T*S EENTRO = -0.31401555 eigenvalues EBANDS = -526.03541584 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07980671 eV energy without entropy = -38.76579116 energy(sigma->0) = -38.97513486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.4117394E-03 (-0.1268904E-03) number of electron 63.9999968 magnetization augmentation part -0.5559938 magnetization Broyden mixing: rms(total) = 0.21142E-01 rms(broyden)= 0.21106E-01 rms(prec ) = 0.29059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6948 4.8352 2.9129 1.9120 1.5942 1.1452 0.9502 0.8782 0.8782 0.6875 0.6875 0.3292 0.3292 0.5583 0.4841 0.3299 0.3299 0.3819 0.3819 0.3596 0.3596 0.3019 0.2466 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.27447986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78575627 PAW double counting = 1705.93301797 -1605.75655768 entropy T*S EENTRO = -0.31875088 eigenvalues EBANDS = -526.02098952 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08021845 eV energy without entropy = -38.76146757 energy(sigma->0) = -38.97396816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) : 0.4131348E-04 (-0.1939845E-04) number of electron 63.9999968 magnetization augmentation part -0.5555405 magnetization Broyden mixing: rms(total) = 0.45009E-02 rms(broyden)= 0.44462E-02 rms(prec ) = 0.59246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7219 5.0300 2.9838 1.8184 1.8184 1.1884 1.1884 1.0182 1.0182 0.6818 0.6818 0.6217 0.6217 0.3292 0.3292 0.4478 0.4478 0.3299 0.3299 0.3560 0.3560 0.3103 0.3103 0.2466 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.28294361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78634130 PAW double counting = 1705.93843918 -1605.76192173 entropy T*S EENTRO = -0.31731270 eigenvalues EBANDS = -526.01456483 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08017714 eV energy without entropy = -38.76286444 energy(sigma->0) = -38.97440624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 265 total energy-change (2. order) :-0.9638117E-04 (-0.1395108E-04) number of electron 63.9999968 magnetization augmentation part -0.5523477 magnetization Broyden mixing: rms(total) = 0.22288E-01 rms(broyden)= 0.22276E-01 rms(prec ) = 0.30221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7471 5.1671 2.9735 1.8409 1.8409 1.7033 1.7033 0.9073 0.9073 0.6842 0.6842 0.7020 0.7020 0.3292 0.3292 0.4548 0.4548 0.3299 0.3299 0.3874 0.3578 0.3578 0.3424 0.3059 0.2466 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.27440193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78584274 PAW double counting = 1705.90670989 -1605.73014814 entropy T*S EENTRO = -0.31590360 eigenvalues EBANDS = -526.02415773 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08027352 eV energy without entropy = -38.76436992 energy(sigma->0) = -38.97497232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) : 0.5648790E-04 (-0.1510908E-04) number of electron 63.9999968 magnetization augmentation part -0.5555195 magnetization Broyden mixing: rms(total) = 0.30083E-02 rms(broyden)= 0.29691E-02 rms(prec ) = 0.39755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7596 5.2890 3.0160 1.9318 1.9318 1.6445 1.6445 1.1662 0.8095 0.8095 0.6781 0.6781 0.6895 0.6895 0.3292 0.3292 0.4852 0.3299 0.3299 0.4422 0.3997 0.3570 0.3570 0.3347 0.3065 0.2466 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.28017276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78600193 PAW double counting = 1705.82522820 -1605.64884712 entropy T*S EENTRO = -0.31755564 eigenvalues EBANDS = -526.01665690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08021703 eV energy without entropy = -38.76266139 energy(sigma->0) = -38.97436515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 265 total energy-change (2. order) :-0.4119446E-04 (-0.1080324E-05) number of electron 63.9999968 magnetization augmentation part -0.5567715 magnetization Broyden mixing: rms(total) = 0.55500E-02 rms(broyden)= 0.55464E-02 rms(prec ) = 0.76027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7909 5.5346 3.3185 2.4825 2.0617 1.4212 1.4212 1.3014 0.9816 0.9816 0.7507 0.7507 0.6828 0.6828 0.3292 0.3292 0.5158 0.4778 0.3299 0.3299 0.4185 0.4185 0.3565 0.3565 0.3270 0.3078 0.2466 0.2077 0.2077 0.0427 0.1160 0.1160 0.1746 0.0918 0.1331 0.1331 0.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.28704021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78626585 PAW double counting = 1705.79733119 -1605.62104134 entropy T*S EENTRO = -0.31763365 eigenvalues EBANDS = -526.00992531 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08025823 eV energy without entropy = -38.76262458 energy(sigma->0) = -38.97438034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.6320808E-05 (-0.5142480E-06) number of electron 63.9999968 magnetization augmentation part -0.5567715 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.07420618 -Hartree energ DENC = -1293.28900842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78629831 PAW double counting = 1705.78073534 -1605.60453928 entropy T*S EENTRO = -0.31775895 eigenvalues EBANDS = -526.00777681 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08026455 eV energy without entropy = -38.76250560 energy(sigma->0) = -38.97434490 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.8391 2 -74.0357 3 -74.1448 4 -96.2445 5 -95.8705 6 -96.0827 7 -95.5772 8 -94.7874 9 -95.6954 10 -79.0223 11 -39.9630 12 -40.6870 13 -39.8703 14 -40.7786 15 -40.0342 16 -40.3308 17 -40.3539 18 -40.8673 19 -40.3736 20 -42.9377 21 -40.8059 22 -40.9298 23 -40.9252 24 -40.3220 25 -41.0054 26 -40.7689 27 -41.0405 28 -40.5938 29 -41.0169 E-fermi : -4.8695 XC(G=0): -3.1463 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 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occupation 1 -19.7658 2.00000 2 -16.5762 2.00000 3 -16.3713 2.00000 4 -16.3506 2.00000 5 -13.0042 2.00000 6 -11.7532 2.00000 7 -11.6479 2.00000 8 -11.5856 2.00000 9 -11.5805 2.00000 10 -11.0091 2.00000 11 -7.2735 2.00000 12 -7.1702 2.00000 13 -6.6138 2.00000 14 -6.5609 2.00000 15 -6.4344 2.00000 16 -6.3426 2.00000 17 -5.9883 2.00000 18 -5.6781 2.00000 19 -5.5728 2.00001 20 -5.3755 2.00202 21 -5.3343 2.00490 22 -5.2095 2.03708 23 -5.1613 2.05887 24 -5.0767 2.05700 25 -5.0547 2.03134 26 -5.0073 1.91219 27 -4.9983 1.87770 28 -4.9507 1.62847 29 -4.9170 1.38963 30 -4.9124 1.35429 31 -4.9013 1.26592 32 -4.8719 1.02070 33 -4.8662 0.97193 34 -4.8567 0.89228 35 -4.8335 0.70131 36 -4.8101 0.52145 37 -4.7715 0.27086 38 -4.7554 0.18741 39 -4.6736 -0.04572 40 -4.6318 -0.07049 41 -4.5574 -0.04982 42 -4.4264 -0.00751 43 -4.3337 -0.00100 44 -4.2517 -0.00011 45 -4.1766 -0.00001 46 -4.0536 -0.00000 47 -3.9530 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -19.7658 2.00000 2 -16.5762 2.00000 3 -16.3713 2.00000 4 -16.3506 2.00000 5 -13.0042 2.00000 6 -11.7530 2.00000 7 -11.6480 2.00000 8 -11.5858 2.00000 9 -11.5803 2.00000 10 -11.0091 2.00000 11 -7.2725 2.00000 12 -7.1701 2.00000 13 -6.6123 2.00000 14 -6.5635 2.00000 15 -6.4324 2.00000 16 -6.3442 2.00000 17 -5.9847 2.00000 18 -5.6848 2.00000 19 -5.5654 2.00001 20 -5.3895 2.00146 21 -5.3147 2.00720 22 -5.2108 2.03654 23 -5.1406 2.06652 24 -5.1116 2.07085 25 -5.0736 2.05429 26 -5.0279 1.97607 27 -4.9828 1.80914 28 -4.9491 1.61805 29 -4.9398 1.55636 30 -4.9310 1.49444 31 -4.9060 1.30355 32 -4.8821 1.10619 33 -4.8542 0.87092 34 -4.8364 0.72454 35 -4.8289 0.66437 36 -4.7897 0.38104 37 -4.7687 0.25567 38 -4.7544 0.18283 39 -4.6507 -0.06467 40 -4.6192 -0.07070 41 -4.5434 -0.04334 42 -4.4323 -0.00839 43 -4.3361 -0.00106 44 -4.2550 -0.00012 45 -4.1819 -0.00001 46 -4.0549 -0.00000 47 -3.9563 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7657 2.00000 2 -16.5762 2.00000 3 -16.3713 2.00000 4 -16.3506 2.00000 5 -13.0042 2.00000 6 -11.7530 2.00000 7 -11.6481 2.00000 8 -11.5857 2.00000 9 -11.5804 2.00000 10 -11.0091 2.00000 11 -7.2733 2.00000 12 -7.1702 2.00000 13 -6.6131 2.00000 14 -6.5611 2.00000 15 -6.4343 2.00000 16 -6.3421 2.00000 17 -5.9881 2.00000 18 -5.6792 2.00000 19 -5.5733 2.00001 20 -5.3735 2.00212 21 -5.3344 2.00489 22 -5.1732 2.05361 23 -5.1585 2.06002 24 -5.1163 2.07089 25 -5.0747 2.05523 26 -5.0296 1.98053 27 -4.9611 1.69228 28 -4.9534 1.64558 29 -4.9214 1.42351 30 -4.9164 1.38541 31 -4.9011 1.26365 32 -4.8781 1.07287 33 -4.8599 0.91908 34 -4.8501 0.83694 35 -4.8275 0.65307 36 -4.8044 0.48014 37 -4.7638 0.22958 38 -4.7559 0.19005 39 -4.6719 -0.04760 40 -4.6323 -0.07043 41 -4.5621 -0.05196 42 -4.4270 -0.00759 43 -4.3367 -0.00108 44 -4.2519 -0.00011 45 -4.1773 -0.00001 46 -4.0583 -0.00000 47 -3.9388 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000 16.715 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.354 0.002 0.001 -10.200 0.002 0.001 0.001 0.001 0.002 -7.356 0.004 0.002 -10.203 0.006 0.000 0.000 0.001 0.004 -7.338 0.001 0.006 -10.175 0.001 0.001 -10.200 0.002 0.001 -13.501 0.004 0.002 -0.002 -0.002 0.002 -10.203 0.006 0.004 -13.504 0.009 0.000 0.000 0.001 0.006 -10.175 0.002 0.009 -13.463 total augmentation occupancy for first ion, spin component: 1 2.802 -0.459 -0.075 0.240 -0.002 0.013 -0.032 -0.000 -0.459 0.185 0.096 -0.317 0.005 -0.012 0.031 -0.001 -0.075 0.096 1.100 -0.047 0.057 -0.048 0.029 -0.023 0.240 -0.317 -0.047 1.174 0.014 0.029 -0.090 0.010 -0.002 0.005 0.057 0.014 1.278 -0.023 0.010 -0.059 0.013 -0.012 -0.048 0.029 -0.023 0.003 -0.004 0.002 -0.032 0.031 0.029 -0.090 0.010 -0.004 0.009 -0.001 -0.000 -0.001 -0.023 0.010 -0.059 0.002 -0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -235.25576 96.87417 -320.69470 4.22925 -55.96427 8.84101 Hartree 356.70167 658.14542 278.02550 -4.47227 -55.17116 -2.02912 E(xc) -195.17391 -195.38012 -195.17753 -0.10295 -0.36452 -0.04214 Local -755.83871 -1383.31243 -587.51582 -5.66896 109.32556 -11.45097 n-local 165.75761 172.06251 164.26354 3.20319 4.70015 1.53407 augment -33.36508 -34.14184 -32.86643 -0.63617 -0.48958 -0.17407 Kinetic 665.16759 655.41845 661.59754 7.78447 5.05707 4.16939 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.5372931 -24.8645450 -26.8986003 4.3365506 7.0932541 0.8481755 in kB -19.6840044 -18.4432455 -19.9520035 3.2166311 5.2614125 0.6291331 external PRESSURE = -19.3597511 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.148E+02 0.201E+01 0.188E+02 -.142E+02 0.585E+00 -.276E+02 -.295E-01 -.389E+01 0.135E+02 -.634E-02 -.882E-02 0.443E-02 0.174E+02 0.202E+02 -.235E+02 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0.318E+01 -.281E+01 0.254E+01 0.589E-01 0.360E+00 0.145E-01 0.151E-02 -.266E-02 -.380E-02 0.411E+01 0.358E+01 0.909E+01 -.443E+01 -.274E+01 -.881E+01 -.297E-01 0.121E+00 0.841E-01 -.912E-03 0.144E-03 0.122E-03 -.242E+01 0.536E+01 0.772E+01 0.227E+01 -.468E+01 -.725E+01 -.293E-01 0.543E-01 0.441E-01 -.361E-02 0.847E-02 0.544E-02 ----------------------------------------------------------------------------------------------- 0.324E+01 0.917E+01 0.140E+02 -.249E-13 0.169E-13 0.142E-13 -.321E+01 -.919E+01 -.140E+02 -.133E-01 0.789E-02 0.169E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.14389 11.77784 7.70033 0.549886 -1.305831 4.702922 14.42409 7.86216 9.36883 -1.066625 1.499931 -1.111308 7.19123 4.91672 5.22170 0.618676 -0.736573 -0.353766 1.24186 3.79456 9.28708 -0.624508 -0.299619 -1.182868 3.77750 0.73746 5.89771 1.379592 0.926475 -1.002621 6.50585 1.45200 10.04048 -0.813322 -0.385655 -0.341035 2.90110 0.10944 9.79580 -1.203503 0.141989 -2.069355 11.95678 1.39661 7.02405 -3.815444 -6.309678 -4.839557 0.43163 9.11759 3.96605 1.806808 -1.927373 -0.789179 2.06074 5.43687 4.66694 -0.262061 0.213986 0.020479 1.33212 7.51167 3.69062 -1.063799 1.641854 0.478257 7.59164 7.87893 2.09912 -0.051818 -0.034904 0.078177 5.12420 1.62354 4.78055 -1.621104 -1.119983 1.469345 12.62580 10.75711 9.75565 -0.114905 -0.821151 -0.667257 1.69804 9.66900 0.70230 -0.153322 0.048104 0.400345 4.10508 8.93504 4.06364 -0.403854 0.207646 0.014694 4.46824 6.61807 8.84978 0.312684 0.083549 0.013106 10.08607 9.09953 10.00050 0.209573 0.378201 -0.114073 14.90014 3.83205 6.42503 0.624717 0.013675 0.950860 12.45912 2.36511 7.62239 3.601218 6.630980 3.591212 10.06711 3.77232 5.56773 0.143197 -0.660744 -0.215326 11.75308 2.19708 4.43628 0.173978 -0.654159 1.020804 0.46717 10.87384 9.02391 1.340527 1.913314 -2.791253 12.29820 4.21938 9.34773 0.376471 -0.074689 -0.041838 13.31068 9.35981 8.26354 0.886915 -0.944189 1.758118 7.45405 9.76126 8.87445 -0.487483 -2.054962 0.096451 6.87193 7.91078 8.83998 0.195736 1.929925 0.033853 12.82252 0.08778 4.19227 -0.357416 0.952742 0.364286 8.40947 2.41547 3.77249 -0.180814 0.747139 0.526528 ----------------------------------------------------------------------------------- total drift: 0.012384 -0.006552 -0.003181 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0802645484 eV energy without entropy= -38.7625055995 energy(sigma->0) = -38.97434490 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.594 0.001 2.719 2 1.137 1.565 0.000 2.702 3 1.141 1.555 0.000 2.696 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.404 6 0.948 0.469 0.001 1.417 7 0.939 0.446 0.004 1.389 8 0.923 0.661 0.059 1.643 9 0.937 0.466 0.010 1.413 10 1.324 2.526 0.000 3.851 11 0.113 0.000 0.000 0.113 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.101 0.000 0.000 0.101 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.190 0.001 0.000 0.191 21 0.092 0.000 0.000 0.092 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.093 0.000 0.000 0.094 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.15 0.09 22.55 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 39.376 User time (sec): 37.550 System time (sec): 1.826 Elapsed time (sec): 39.495 Maximum memory used (kb): 1234304. Average memory used (kb): N/A Minor page faults: 202429 Major page faults: 0 Voluntary context switches: 509