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 2024.09.29 06:15:11 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 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 = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE 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 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 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 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 = 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE 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 N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 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 0.254 0.520 0.393- 31 1.11 32 1.14 8 1.74 7 1.75 2 0.312 0.388 0.353- 36 1.08 34 1.09 35 1.10 7 1.89 3 0.182 0.447 0.298- 37 1.10 39 1.10 38 1.11 8 1.86 4 0.748 0.686 0.418- 12 1.63 5 0.776 0.653 0.915- 6 0.556 0.773 0.412- 59 1.14 60 1.15 58 1.20 7 0.302 0.481 0.350- 17 1.68 1 1.75 2 1.89 18 1.91 9 2.57 8 0.212 0.528 0.315- 20 1.62 19 1.69 1 1.74 3 1.86 9 0.377 0.526 0.410- 42 1.40 18 1.80 7 2.57 10 0.335 0.344 0.112- 11 0.397 0.395 0.573- 26 1.64 12 0.737 0.639 0.505- 4 1.63 13 0.630 0.754 0.355- 23 1.82 24 1.93 14 0.604 0.419 0.369- 64 1.49 63 1.71 28 1.86 15 0.531 0.326 0.301- 65 1.55 66 1.57 28 1.72 30 1.73 16 0.534 0.365 0.515- 29 1.46 68 1.63 28 2.05 17 0.322 0.500 0.248- 33 1.05 7 1.68 18 0.320 0.533 0.451- 9 1.80 7 1.91 19 0.238 0.565 0.229- 40 1.03 8 1.69 20 0.176 0.582 0.351- 41 1.01 8 1.62 21 0.512 0.624 0.473- 22 0.648 0.513 0.382- 23 0.603 0.725 0.255- 61 1.13 13 1.82 24 0.660 0.840 0.351- 13 1.93 25 0.370 0.406 0.424- 26 0.384 0.442 0.659- 48 1.08 49 1.11 11 1.64 27 0.073 0.666 0.711- 28 0.548 0.381 0.382- 15 1.72 14 1.86 16 2.05 29 0.572 0.386 0.568- 69 1.07 70 1.26 16 1.46 30 0.560 0.263 0.247- 71 0.98 72 1.02 15 1.73 31 0.248 0.490 0.453- 1 1.11 32 0.270 0.569 0.417- 1 1.14 33 0.300 0.536 0.221- 50 0.59 17 1.05 34 0.306 0.363 0.416- 2 1.09 35 0.343 0.367 0.327- 2 1.10 36 0.286 0.372 0.308- 2 1.08 37 0.155 0.456 0.248- 3 1.10 38 0.166 0.433 0.362- 3 1.11 39 0.203 0.405 0.276- 3 1.10 40 0.216 0.580 0.180- 19 1.03 41 0.148 0.566 0.379- 20 1.01 42 0.381 0.539 0.319- 9 1.40 43 0.411 0.584 0.491- 44 0.500 0.591 0.326- 45 0.439 0.198 0.135- 46 0.370 0.320 0.554- 47 0.456 0.376 0.592- 48 0.355 0.471 0.644- 26 1.08 49 0.401 0.485 0.693- 26 1.11 50 0.298 0.532 0.182- 33 0.59 51 0.808 0.700 0.717- 52 0.652 0.659 0.456- 53 0.793 0.733 0.457- 54 0.529 0.607 0.271- 55 0.747 0.777 0.043- 56 0.042 0.346 0.037- 57 0.613 0.476 0.619- 58 0.552 0.828 0.380- 6 1.20 59 0.555 0.788 0.485- 6 1.14 60 0.520 0.759 0.396- 6 1.15 61 0.599 0.762 0.198- 23 1.13 62 0.651 0.843 0.443- 63 0.604 0.415 0.255- 14 1.71 64 0.642 0.393 0.423- 14 1.49 65 0.486 0.293 0.327- 15 1.55 66 0.518 0.374 0.221- 15 1.57 67 0.505 0.424 0.587- 68 0.505 0.297 0.503- 16 1.63 69 0.564 0.433 0.599- 29 1.07 70 0.604 0.361 0.612- 29 1.26 71 0.584 0.276 0.205- 30 0.98 72 0.568 0.222 0.283- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.254491650 0.520403220 0.392739480 0.312016220 0.387536870 0.352564090 0.181715820 0.447344800 0.297532070 0.747791050 0.685783200 0.418224290 0.776249630 0.652760690 0.915302630 0.556197460 0.773442200 0.411597040 0.302284030 0.481000530 0.350491040 0.211817760 0.527715870 0.314905010 0.376669920 0.525883590 0.410440200 0.334662430 0.343988400 0.112044180 0.397410250 0.395476430 0.572813120 0.736742480 0.639149210 0.504849390 0.630457610 0.754151120 0.355274300 0.604213810 0.418613220 0.368839040 0.531100720 0.325962420 0.300573590 0.534327030 0.365181060 0.514683820 0.321908080 0.500266960 0.248443320 0.320480990 0.532565280 0.450917340 0.237831440 0.565014250 0.228601260 0.176288800 0.582407350 0.350995320 0.511558410 0.623548770 0.473337780 0.647936870 0.512857690 0.382443430 0.602736590 0.724651490 0.254848460 0.660066820 0.839879770 0.351010190 0.369626590 0.405807370 0.423567320 0.384490890 0.442140120 0.659078000 0.073468860 0.665726500 0.710739040 0.548037330 0.380718240 0.382142210 0.572328190 0.386416930 0.568260480 0.560303810 0.263166780 0.246957090 0.248445260 0.490447960 0.453476660 0.270222270 0.569042040 0.416671290 0.300300840 0.535836940 0.220869150 0.306149510 0.362543990 0.415974930 0.343463500 0.366601340 0.327358210 0.285629120 0.372284520 0.307582140 0.155068440 0.455573530 0.248333490 0.165814660 0.433074150 0.361595180 0.202712000 0.404981580 0.276377380 0.215515280 0.579984760 0.180434140 0.147614950 0.566391560 0.378837870 0.380535920 0.538876820 0.318783830 0.411495980 0.584059240 0.490917220 0.499658230 0.591134510 0.326013130 0.439059510 0.197785290 0.135394600 0.369864180 0.319517130 0.554383240 0.456353780 0.376200940 0.591999170 0.354907880 0.471010200 0.643618750 0.400744060 0.484916060 0.693300450 0.297905280 0.531662540 0.182037710 0.807980570 0.700168170 0.717455690 0.651821390 0.658829020 0.456346250 0.793416850 0.733175260 0.456685130 0.528614110 0.607273990 0.271492700 0.747130700 0.777039780 0.042950020 0.042408680 0.346124240 0.037489590 0.613082570 0.476440960 0.619216890 0.552379000 0.827971840 0.379929190 0.554628320 0.788298750 0.485017290 0.519785670 0.758632710 0.396351270 0.598848840 0.761618660 0.198489130 0.651148180 0.842672150 0.443368760 0.603591720 0.415395850 0.255065460 0.641981050 0.392905950 0.423055570 0.486097100 0.293299640 0.326948800 0.517899320 0.373512010 0.221464720 0.505285350 0.423700680 0.587126540 0.505249770 0.296804950 0.502990290 0.564246000 0.433116420 0.599407750 0.603605540 0.361100690 0.612462560 0.583947130 0.275937130 0.205120400 0.567857780 0.221800070 0.283200430 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 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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 ROPT = -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= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.25449165 0.52040322 0.39273948 0.31201622 0.38753687 0.35256409 0.18171582 0.44734480 0.29753207 0.74779105 0.68578320 0.41822429 0.77624963 0.65276069 0.91530263 0.55619746 0.77344220 0.41159704 0.30228403 0.48100053 0.35049104 0.21181776 0.52771587 0.31490501 0.37666992 0.52588359 0.41044020 0.33466243 0.34398840 0.11204418 0.39741025 0.39547643 0.57281312 0.73674248 0.63914921 0.50484939 0.63045761 0.75415112 0.35527430 0.60421381 0.41861322 0.36883904 0.53110072 0.32596242 0.30057359 0.53432703 0.36518106 0.51468382 0.32190808 0.50026696 0.24844332 0.32048099 0.53256528 0.45091734 0.23783144 0.56501425 0.22860126 0.17628880 0.58240735 0.35099532 0.51155841 0.62354877 0.47333778 0.64793687 0.51285769 0.38244343 0.60273659 0.72465149 0.25484846 0.66006682 0.83987977 0.35101019 0.36962659 0.40580737 0.42356732 0.38449089 0.44214012 0.65907800 0.07346886 0.66572650 0.71073904 0.54803733 0.38071824 0.38214221 0.57232819 0.38641693 0.56826048 0.56030381 0.26316678 0.24695709 0.24844526 0.49044796 0.45347666 0.27022227 0.56904204 0.41667129 0.30030084 0.53583694 0.22086915 0.30614951 0.36254399 0.41597493 0.34346350 0.36660134 0.32735821 0.28562912 0.37228452 0.30758214 0.15506844 0.45557353 0.24833349 0.16581466 0.43307415 0.36159518 0.20271200 0.40498158 0.27637738 0.21551528 0.57998476 0.18043414 0.14761495 0.56639156 0.37883787 0.38053592 0.53887682 0.31878383 0.41149598 0.58405924 0.49091722 0.49965823 0.59113451 0.32601313 0.43905951 0.19778529 0.13539460 0.36986418 0.31951713 0.55438324 0.45635378 0.37620094 0.59199917 0.35490788 0.47101020 0.64361875 0.40074406 0.48491606 0.69330045 0.29790528 0.53166254 0.18203771 0.80798057 0.70016817 0.71745569 0.65182139 0.65882902 0.45634625 0.79341685 0.73317526 0.45668513 0.52861411 0.60727399 0.27149270 0.74713070 0.77703978 0.04295002 0.04240868 0.34612424 0.03748959 0.61308257 0.47644096 0.61921689 0.55237900 0.82797184 0.37992919 0.55462832 0.78829875 0.48501729 0.51978567 0.75863271 0.39635127 0.59884884 0.76161866 0.19848913 0.65114818 0.84267215 0.44336876 0.60359172 0.41539585 0.25506546 0.64198105 0.39290595 0.42305557 0.48609710 0.29329964 0.32694880 0.51789932 0.37351201 0.22146472 0.50528535 0.42370068 0.58712654 0.50524977 0.29680495 0.50299029 0.56424600 0.43311642 0.59940775 0.60360554 0.36110069 0.61246256 0.58394713 0.27593713 0.20512040 0.56785778 0.22180007 0.28320043 position of ions in cartesian coordinates (Angst): 7.63474950 10.40806440 5.89109220 9.36048660 7.75073740 5.28846135 5.45147460 8.94689600 4.46298105 22.43373150 13.71566400 6.27336435 23.28748890 13.05521380 13.72953945 16.68592380 15.46884400 6.17395560 9.06852090 9.62001060 5.25736560 6.35453280 10.55431740 4.72357515 11.30009760 10.51767180 6.15660300 10.03987290 6.87976800 1.68066270 11.92230750 7.90952860 8.59219680 22.10227440 12.78298420 7.57274085 18.91372830 15.08302240 5.32911450 18.12641430 8.37226440 5.53258560 15.93302160 6.51924840 4.50860385 16.02981090 7.30362120 7.72025730 9.65724240 10.00533920 3.72664980 9.61442970 10.65130560 6.76376010 7.13494320 11.30028500 3.42901890 5.28866400 11.64814700 5.26492980 15.34675230 12.47097540 7.10006670 19.43810610 10.25715380 5.73665145 18.08209770 14.49302980 3.82272690 19.80200460 16.79759540 5.26515285 11.08879770 8.11614740 6.35350980 11.53472670 8.84280240 9.88617000 2.20406580 13.31453000 10.66108560 16.44111990 7.61436480 5.73213315 17.16984570 7.72833860 8.52390720 16.80911430 5.26333560 3.70435635 7.45335780 9.80895920 6.80214990 8.10666810 11.38084080 6.25006935 9.00902520 10.71673880 3.31303725 9.18448530 7.25087980 6.23962395 10.30390500 7.33202680 4.91037315 8.56887360 7.44569040 4.61373210 4.65205320 9.11147060 3.72500235 4.97443980 8.66148300 5.42392770 6.08136000 8.09963160 4.14566070 6.46545840 11.59969520 2.70651210 4.42844850 11.32783120 5.68256805 11.41607760 10.77753640 4.78175745 12.34487940 11.68118480 7.36375830 14.98974690 11.82269020 4.89019695 13.17178530 3.95570580 2.03091900 11.09592540 6.39034260 8.31574860 13.69061340 7.52401880 8.87998755 10.64723640 9.42020400 9.65428125 12.02232180 9.69832120 10.39950675 8.93715840 10.63325080 2.73056565 24.23941710 14.00336340 10.76183535 19.55464170 13.17658040 6.84519375 23.80250550 14.66350520 6.85027695 15.85842330 12.14547980 4.07239050 22.41392100 15.54079560 0.64425030 1.27226040 6.92248480 0.56234385 18.39247710 9.52881920 9.28825335 16.57137000 16.55943680 5.69893785 16.63884960 15.76597500 7.27525935 15.59357010 15.17265420 5.94526905 17.96546520 15.23237320 2.97733695 19.53444540 16.85344300 6.65053140 18.10775160 8.30791700 3.82598190 19.25943150 7.85811900 6.34583355 14.58291300 5.86599280 4.90423200 15.53697960 7.47024020 3.32197080 15.15856050 8.47401360 8.80689810 15.15749310 5.93609900 7.54485435 16.92738000 8.66232840 8.99111625 18.10816620 7.22201380 9.18693840 17.51841390 5.51874260 3.07680600 17.03573340 4.43600140 4.24800645 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2383 Maximum index for augmentation-charges 1425 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) : 0.1311874E+04 (-0.4239954E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -16671.53177713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 402.86925269 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04472896 eigenvalues EBANDS = -969.55073146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1311.87351716 eV energy without entropy = 1311.91824612 energy(sigma->0) = 1311.88842681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1080554E+04 (-0.1029286E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -16671.53177713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 402.86925269 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02876174 eigenvalues EBANDS = -2050.12026432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.31995151 eV energy without entropy = 231.34871325 energy(sigma->0) = 231.32953876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.4895348E+03 (-0.4674537E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -16671.53177713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 402.86925269 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.05608675 eigenvalues EBANDS = -2539.62772822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -258.21483740 eV energy without entropy = -258.15875065 energy(sigma->0) = -258.19614182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7787067E+02 (-0.7302172E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -16671.53177713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 402.86925269 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00270206 eigenvalues EBANDS = -2617.55177942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -336.08550390 eV energy without entropy = -336.08280184 energy(sigma->0) = -336.08460322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.3307816E+01 (-0.3267019E+01) number of electron 184.0000009 magnetization augmentation part 7.6032666 magnetization Broyden mixing: rms(total) = 0.45043E+01 rms(broyden)= 0.45018E+01 rms(prec ) = 0.48516E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -16671.53177713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 402.86925269 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00583819 eigenvalues EBANDS = -2620.86813593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -339.39332017 eV energy without entropy = -339.39915836 energy(sigma->0) = -339.39526623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4891215E+02 (-0.6873928E+02) number of electron 184.0000013 magnetization augmentation part 2.8269295 magnetization Broyden mixing: rms(total) = 0.58999E+01 rms(broyden)= 0.58962E+01 rms(prec ) = 0.64811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4098 0.4098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17184.97057001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.76178381 PAW double counting = 8844.34344394 -8698.15693264 entropy T*S EENTRO = -0.08561158 eigenvalues EBANDS = -2176.72083485 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.30546591 eV energy without entropy = -388.21985433 energy(sigma->0) = -388.27692872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 312 total energy-change (2. order) : 0.7282957E+02 (-0.1374906E+02) number of electron 183.9999967 magnetization augmentation part 4.9049259 magnetization Broyden mixing: rms(total) = 0.30895E+01 rms(broyden)= 0.30865E+01 rms(prec ) = 0.34141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4253 0.4551 0.3955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17051.54495945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.70984009 PAW double counting = 9608.99568115 -9461.78173145 entropy T*S EENTRO = 0.04952994 eigenvalues EBANDS = -2234.42750757 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -315.47589188 eV energy without entropy = -315.52542181 energy(sigma->0) = -315.49240186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1580554E+02 (-0.5439727E+01) number of electron 184.0000009 magnetization augmentation part 4.4624052 magnetization Broyden mixing: rms(total) = 0.41050E+01 rms(broyden)= 0.41022E+01 rms(prec ) = 0.46668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4150 0.5425 0.5425 0.1599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17076.77312465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.56482086 PAW double counting = 10274.73612022 -10127.36911479 entropy T*S EENTRO = 0.18185007 eigenvalues EBANDS = -2194.53416238 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -299.67035526 eV energy without entropy = -299.85220533 energy(sigma->0) = -299.73097195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2596724E+01 (-0.1129099E+02) number of electron 184.0000015 magnetization augmentation part 4.4370704 magnetization Broyden mixing: rms(total) = 0.32053E+01 rms(broyden)= 0.31994E+01 rms(prec ) = 0.35208E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5123 1.1014 0.5557 0.2766 0.1157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17050.63380947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.70212537 PAW double counting = 10696.04972477 -10548.54639983 entropy T*S EENTRO = -0.20765801 eigenvalues EBANDS = -2218.96086958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -297.07363133 eV energy without entropy = -296.86597332 energy(sigma->0) = -297.00441199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6713847E+00 (-0.1530794E+01) number of electron 184.0000004 magnetization augmentation part 5.4836816 magnetization Broyden mixing: rms(total) = 0.27427E+01 rms(broyden)= 0.27397E+01 rms(prec ) = 0.31686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4623 1.1768 0.4039 0.4039 0.2086 0.1182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17066.03982240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.23718455 PAW double counting = 11825.25880951 -11677.55740973 entropy T*S EENTRO = -0.08291194 eigenvalues EBANDS = -2206.08412142 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -297.74501601 eV energy without entropy = -297.66210407 energy(sigma->0) = -297.71737870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.2667534E+01 (-0.4116811E+01) number of electron 183.9999959 magnetization augmentation part 5.1695229 magnetization Broyden mixing: rms(total) = 0.23997E+01 rms(broyden)= 0.23980E+01 rms(prec ) = 0.27313E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4790 1.3973 0.4739 0.4739 0.2094 0.2094 0.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17085.67184396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 427.86587879 PAW double counting = 12077.57529020 -11930.02184891 entropy T*S EENTRO = 0.00343084 eigenvalues EBANDS = -2184.35164403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -295.07748165 eV energy without entropy = -295.08091249 energy(sigma->0) = -295.07862526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.4782638E+01 (-0.2290014E+01) number of electron 184.0000009 magnetization augmentation part 5.6025990 magnetization Broyden mixing: rms(total) = 0.23221E+01 rms(broyden)= 0.23205E+01 rms(prec ) = 0.26543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5219 1.6160 0.6495 0.6495 0.2257 0.2030 0.2030 0.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17109.49315569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 429.19056049 PAW double counting = 12578.65977434 -12431.23910572 entropy T*S EENTRO = 0.08196506 eigenvalues EBANDS = -2157.01813719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -290.29484328 eV energy without entropy = -290.37680834 energy(sigma->0) = -290.32216497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3789987E+01 (-0.3266308E+01) number of electron 184.0000009 magnetization augmentation part 3.6634617 magnetization Broyden mixing: rms(total) = 0.34489E+01 rms(broyden)= 0.34465E+01 rms(prec ) = 0.38780E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4759 1.7171 0.6145 0.6145 0.2574 0.2000 0.2000 0.1046 0.0992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17156.81866691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 430.78627346 PAW double counting = 13081.65716919 -12934.45024183 entropy T*S EENTRO = 0.00109715 eigenvalues EBANDS = -2114.78371641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -294.08482992 eV energy without entropy = -294.08592707 energy(sigma->0) = -294.08519564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.6002751E+01 (-0.3023417E+01) number of electron 183.9999984 magnetization augmentation part 4.4139074 magnetization Broyden mixing: rms(total) = 0.25288E+01 rms(broyden)= 0.25234E+01 rms(prec ) = 0.27990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4984 1.9562 0.8600 0.4684 0.4684 0.2006 0.2006 0.1487 0.1001 0.0825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17156.63196522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 430.66734461 PAW double counting = 13198.23134931 -13050.94370761 entropy T*S EENTRO = -0.19476087 eigenvalues EBANDS = -2108.73359469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -288.08207905 eV energy without entropy = -287.88731818 energy(sigma->0) = -288.01715876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2036252E+01 (-0.1087621E+01) number of electron 184.0000010 magnetization augmentation part 4.4942223 magnetization Broyden mixing: rms(total) = 0.18024E+01 rms(broyden)= 0.17971E+01 rms(prec ) = 0.20092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4697 2.0091 0.8224 0.4630 0.4630 0.2123 0.2123 0.1722 0.1722 0.1037 0.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17157.56160290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.43205133 PAW double counting = 13525.45127075 -13378.07896591 entropy T*S EENTRO = -0.31665150 eigenvalues EBANDS = -2106.49518457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -286.04582738 eV energy without entropy = -285.72917588 energy(sigma->0) = -285.94027688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.6934573E+00 (-0.4473502E+00) number of electron 183.9999996 magnetization augmentation part 3.7950316 magnetization Broyden mixing: rms(total) = 0.29535E+01 rms(broyden)= 0.29522E+01 rms(prec ) = 0.33380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4413 1.9904 0.8356 0.3440 0.3440 0.3415 0.3415 0.2023 0.2023 0.1071 0.0730 0.0730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17163.33351676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.49400437 PAW double counting = 13601.70812474 -13454.34975889 entropy T*S EENTRO = -0.07840844 eigenvalues EBANDS = -2101.70298511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -286.73928468 eV energy without entropy = -286.66087624 energy(sigma->0) = -286.71314853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1099715E+01 (-0.1273569E+01) number of electron 184.0000009 magnetization augmentation part 4.9065211 magnetization Broyden mixing: rms(total) = 0.15109E+01 rms(broyden)= 0.15069E+01 rms(prec ) = 0.17164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4752 2.0366 0.8235 0.8235 0.5059 0.5059 0.2173 0.2173 0.1645 0.1645 0.1065 0.0686 0.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17159.66972379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.32652359 PAW double counting = 13584.60107184 -13437.18014342 entropy T*S EENTRO = -0.21682092 eigenvalues EBANDS = -2104.02373203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.63956932 eV energy without entropy = -285.42274840 energy(sigma->0) = -285.56729568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.9084016E-01 (-0.5336145E+00) number of electron 183.9999975 magnetization augmentation part 5.1356921 magnetization Broyden mixing: rms(total) = 0.13581E+01 rms(broyden)= 0.13557E+01 rms(prec ) = 0.15499E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4595 2.0687 1.0614 0.5588 0.5588 0.3701 0.3701 0.2234 0.2234 0.1736 0.1186 0.1091 0.0686 0.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17156.92760875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.32233672 PAW double counting = 13642.54267044 -13495.03425667 entropy T*S EENTRO = -0.11604844 eigenvalues EBANDS = -2106.85907788 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.54872916 eV energy without entropy = -285.43268072 energy(sigma->0) = -285.51004635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5331239E+00 (-0.3805240E+00) number of electron 184.0000030 magnetization augmentation part 4.9468989 magnetization Broyden mixing: rms(total) = 0.18591E+01 rms(broyden)= 0.18571E+01 rms(prec ) = 0.20979E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4646 2.1389 1.1921 0.6150 0.6150 0.4260 0.4260 0.2213 0.2213 0.1576 0.1576 0.1088 0.0888 0.0682 0.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17157.82426994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.37919749 PAW double counting = 13657.38043497 -13509.86618429 entropy T*S EENTRO = -0.25883956 eigenvalues EBANDS = -2106.41544716 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -286.08185308 eV energy without entropy = -285.82301351 energy(sigma->0) = -285.99557322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.3660836E+00 (-0.2386231E+00) number of electron 184.0000000 magnetization augmentation part 5.2632284 magnetization Broyden mixing: rms(total) = 0.17955E+01 rms(broyden)= 0.17937E+01 rms(prec ) = 0.20395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4633 2.1572 1.2878 0.7088 0.6198 0.4511 0.4511 0.2347 0.2347 0.1783 0.1783 0.1263 0.1067 0.0682 0.0682 0.0790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17161.64315971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.45878860 PAW double counting = 13701.32986726 -13553.77367166 entropy T*S EENTRO = -0.14664953 eigenvalues EBANDS = -2102.46419985 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.71576948 eV energy without entropy = -285.56911995 energy(sigma->0) = -285.66688630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5387174E+00 (-0.2495993E+00) number of electron 183.9999991 magnetization augmentation part 4.9192175 magnetization Broyden mixing: rms(total) = 0.91662E+00 rms(broyden)= 0.91555E+00 rms(prec ) = 0.10469E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4688 2.1616 1.4580 0.6768 0.6768 0.4628 0.4628 0.4080 0.2151 0.2151 0.1635 0.1375 0.1375 0.1074 0.0684 0.0684 0.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17168.32747612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.52372774 PAW double counting = 13728.42657140 -13580.86169340 entropy T*S EENTRO = -0.28392948 eigenvalues EBANDS = -2095.17750767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.17705212 eV energy without entropy = -284.89312264 energy(sigma->0) = -285.08240896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3698630E+00 (-0.2684972E+00) number of electron 183.9999990 magnetization augmentation part 5.2839607 magnetization Broyden mixing: rms(total) = 0.15486E+01 rms(broyden)= 0.15481E+01 rms(prec ) = 0.17348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4604 2.1367 1.5150 0.7339 0.7339 0.4706 0.4706 0.4556 0.2178 0.2178 0.1507 0.1507 0.1501 0.1100 0.1019 0.0683 0.0683 0.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17167.86739730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.47269099 PAW double counting = 13723.70333906 -13576.09855715 entropy T*S EENTRO = -0.09562222 eigenvalues EBANDS = -2096.18462390 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.54691510 eV energy without entropy = -285.45129288 energy(sigma->0) = -285.51504103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1476739E+00 (-0.3862651E-01) number of electron 183.9999998 magnetization augmentation part 5.1632498 magnetization Broyden mixing: rms(total) = 0.15413E+01 rms(broyden)= 0.15408E+01 rms(prec ) = 0.17283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4647 2.1652 1.4600 0.8477 0.8477 0.5839 0.4713 0.4713 0.2161 0.2161 0.1758 0.1758 0.1536 0.1536 0.1050 0.1050 0.0684 0.0684 0.0786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17168.86006638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.51901816 PAW double counting = 13721.42008411 -13573.82109468 entropy T*S EENTRO = -0.16560118 eigenvalues EBANDS = -2095.01483665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.39924120 eV energy without entropy = -285.23364003 energy(sigma->0) = -285.34404081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2233872E+00 (-0.3664812E-01) number of electron 183.9999975 magnetization augmentation part 4.9370082 magnetization Broyden mixing: rms(total) = 0.12268E+01 rms(broyden)= 0.12259E+01 rms(prec ) = 0.13741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4690 1.9905 1.9905 0.8187 0.8187 0.5871 0.4699 0.4699 0.2457 0.2457 0.2119 0.2119 0.1693 0.1370 0.1370 0.1069 0.0684 0.0684 0.0872 0.0756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17172.87301903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.63400312 PAW double counting = 13732.00027191 -13584.40819774 entropy T*S EENTRO = -0.22123637 eigenvalues EBANDS = -2090.83093132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.17585400 eV energy without entropy = -284.95461764 energy(sigma->0) = -285.10210855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3266496E-02 (-0.7200768E-01) number of electron 183.9999986 magnetization augmentation part 5.1302877 magnetization Broyden mixing: rms(total) = 0.10251E+01 rms(broyden)= 0.10247E+01 rms(prec ) = 0.11549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4693 2.1610 1.8336 0.8894 0.8894 0.5209 0.5209 0.4247 0.4247 0.3202 0.2125 0.2125 0.1585 0.1585 0.1395 0.1164 0.1079 0.0684 0.0684 0.0840 0.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17173.16931635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.58059838 PAW double counting = 13725.73410191 -13578.12669170 entropy T*S EENTRO = -0.26529263 eigenvalues EBANDS = -2090.45577553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.17912050 eV energy without entropy = -284.91382787 energy(sigma->0) = -285.09068962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4912911E-02 (-0.1826154E+00) number of electron 184.0000023 magnetization augmentation part 4.4767644 magnetization Broyden mixing: rms(total) = 0.15859E+01 rms(broyden)= 0.15841E+01 rms(prec ) = 0.17851E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4659 2.1374 2.1374 0.9071 0.7260 0.5465 0.5465 0.4544 0.4544 0.2406 0.2406 0.2186 0.2186 0.1450 0.1450 0.1319 0.1260 0.1063 0.0684 0.0684 0.0881 0.0774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17177.36189387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.69338854 PAW double counting = 13733.35920252 -13585.76643663 entropy T*S EENTRO = -0.43950548 eigenvalues EBANDS = -2086.19204392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.18403341 eV energy without entropy = -284.74452793 energy(sigma->0) = -285.03753159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.1821699E+00 (-0.9348021E-01) number of electron 183.9999982 magnetization augmentation part 4.6576494 magnetization Broyden mixing: rms(total) = 0.86579E+00 rms(broyden)= 0.86423E+00 rms(prec ) = 0.97749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4553 2.1630 2.1630 0.8408 0.8408 0.5443 0.5443 0.4634 0.4634 0.2455 0.2455 0.2155 0.2155 0.1534 0.1534 0.1293 0.1293 0.1063 0.0684 0.0684 0.0928 0.0928 0.0773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17177.09004049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.71387312 PAW double counting = 13728.00058233 -13580.38876143 entropy T*S EENTRO = -0.42601577 eigenvalues EBANDS = -2086.33475670 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.00186352 eV energy without entropy = -284.57584775 energy(sigma->0) = -284.85985826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7077124E-03 (-0.3141199E-01) number of electron 183.9999998 magnetization augmentation part 4.4833956 magnetization Broyden mixing: rms(total) = 0.68933E+00 rms(broyden)= 0.68898E+00 rms(prec ) = 0.76919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4578 2.1918 2.1918 0.8402 0.8402 0.5695 0.5695 0.4928 0.4928 0.2742 0.2742 0.2212 0.2212 0.2034 0.2034 0.1400 0.1400 0.1370 0.1162 0.1058 0.0684 0.0684 0.0898 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17177.72208083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.70864589 PAW double counting = 13723.53620062 -13575.91927753 entropy T*S EENTRO = -0.51537702 eigenvalues EBANDS = -2085.61393779 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.00257123 eV energy without entropy = -284.48719422 energy(sigma->0) = -284.83077889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.3502977E-01 (-0.2297980E-01) number of electron 184.0000003 magnetization augmentation part 4.6611406 magnetization Broyden mixing: rms(total) = 0.52205E+00 rms(broyden)= 0.52126E+00 rms(prec ) = 0.58717E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4644 2.2274 2.2274 0.8341 0.8341 0.6230 0.6230 0.4525 0.4525 0.4010 0.4010 0.2524 0.2524 0.2107 0.2107 0.1988 0.1450 0.1382 0.1382 0.1145 0.1058 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17177.27048257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.66867408 PAW double counting = 13713.47909348 -13565.84106396 entropy T*S EENTRO = -0.50697304 eigenvalues EBANDS = -2086.02004487 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -284.96754146 eV energy without entropy = -284.46056843 energy(sigma->0) = -284.79855045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1243269E-01 (-0.4279101E-02) number of electron 183.9999998 magnetization augmentation part 4.8071021 magnetization Broyden mixing: rms(total) = 0.51851E+00 rms(broyden)= 0.51823E+00 rms(prec ) = 0.58676E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5108 2.5720 2.5720 1.0254 0.7266 0.7266 0.6852 0.5686 0.5686 0.4370 0.4370 0.3338 0.3338 0.2105 0.2105 0.2100 0.2100 0.1388 0.1388 0.1406 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17177.37813967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.64586614 PAW double counting = 13707.00326348 -13559.35500457 entropy T*S EENTRO = -0.47458693 eigenvalues EBANDS = -2085.94462804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -284.97997416 eV energy without entropy = -284.50538723 energy(sigma->0) = -284.82177851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.3476048E-01 (-0.6579492E-01) number of electron 183.9999979 magnetization augmentation part 4.7792979 magnetization Broyden mixing: rms(total) = 0.84350E+00 rms(broyden)= 0.84271E+00 rms(prec ) = 0.95272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5208 2.6418 2.6418 0.9577 0.9577 0.7930 0.7930 0.5658 0.5658 0.4306 0.4306 0.3580 0.3580 0.2472 0.2472 0.2092 0.2092 0.1906 0.1390 0.1390 0.1407 0.1151 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17179.26590436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.68289367 PAW double counting = 13699.05605983 -13551.40041133 entropy T*S EENTRO = -0.41529739 eigenvalues EBANDS = -2084.19533048 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01473464 eV energy without entropy = -284.59943725 energy(sigma->0) = -284.87630217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5020057E-01 (-0.1662889E-01) number of electron 183.9999994 magnetization augmentation part 4.7642535 magnetization Broyden mixing: rms(total) = 0.12981E+00 rms(broyden)= 0.12852E+00 rms(prec ) = 0.14684E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5463 2.9084 2.5150 1.1771 1.1771 0.8769 0.8769 0.5278 0.5278 0.4884 0.4884 0.4180 0.4180 0.2816 0.2816 0.2101 0.2101 0.2121 0.2121 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17180.57812249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.69869234 PAW double counting = 13695.34777686 -13547.69193596 entropy T*S EENTRO = -0.52440921 eigenvalues EBANDS = -2082.73979103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -284.96453407 eV energy without entropy = -284.44012485 energy(sigma->0) = -284.78973100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2012640E-01 (-0.5168982E-03) number of electron 183.9999991 magnetization augmentation part 4.7475583 magnetization Broyden mixing: rms(total) = 0.15506E+00 rms(broyden)= 0.15497E+00 rms(prec ) = 0.17538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5659 3.0021 2.5189 1.7020 1.1293 0.8737 0.8737 0.5269 0.5269 0.5537 0.4244 0.4244 0.4619 0.4619 0.2833 0.2833 0.2099 0.2099 0.2285 0.2065 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17182.10223881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.71492524 PAW double counting = 13694.23252108 -13546.57580690 entropy T*S EENTRO = -0.51257130 eigenvalues EBANDS = -2081.26474520 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -284.98466046 eV energy without entropy = -284.47208916 energy(sigma->0) = -284.81380336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4706396E-02 (-0.2513723E-02) number of electron 183.9999995 magnetization augmentation part 4.7661554 magnetization Broyden mixing: rms(total) = 0.13612E+00 rms(broyden)= 0.13589E+00 rms(prec ) = 0.15565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5786 3.2797 2.4443 1.2706 1.2706 1.1188 1.1188 0.5380 0.5380 0.5771 0.5771 0.4226 0.4226 0.4165 0.4165 0.2845 0.2845 0.2099 0.2099 0.2290 0.2061 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17182.38442095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.71423338 PAW double counting = 13693.76023517 -13546.10228545 entropy T*S EENTRO = -0.53731577 eigenvalues EBANDS = -2080.96306865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -284.98936686 eV energy without entropy = -284.45205109 energy(sigma->0) = -284.81026160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4194198E-02 (-0.1517776E-02) number of electron 183.9999995 magnetization augmentation part 4.7298196 magnetization Broyden mixing: rms(total) = 0.11198E+00 rms(broyden)= 0.11190E+00 rms(prec ) = 0.12465E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6089 3.7078 2.3817 1.7842 1.7842 0.8657 0.8657 0.6529 0.6529 0.5416 0.5416 0.4787 0.4787 0.4215 0.4215 0.3228 0.2836 0.2836 0.2099 0.2099 0.2272 0.2075 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17182.94999556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.71998044 PAW double counting = 13693.73186723 -13546.07310405 entropy T*S EENTRO = -0.54566282 eigenvalues EBANDS = -2080.39990171 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -284.99356106 eV energy without entropy = -284.44789824 energy(sigma->0) = -284.81167345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7621058E-02 (-0.1715137E-02) number of electron 183.9999995 magnetization augmentation part 4.7733757 magnetization Broyden mixing: rms(total) = 0.12279E+00 rms(broyden)= 0.12265E+00 rms(prec ) = 0.13935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6425 4.3745 2.3694 1.8865 1.8865 1.0428 1.0428 0.6561 0.6561 0.5405 0.5405 0.4911 0.4911 0.4223 0.4223 0.3639 0.3639 0.2839 0.2839 0.2099 0.2099 0.2280 0.2071 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17183.45291009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.71480187 PAW double counting = 13692.56329175 -13544.90064975 entropy T*S EENTRO = -0.53421401 eigenvalues EBANDS = -2079.91475729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.00118212 eV energy without entropy = -284.46696810 energy(sigma->0) = -284.82311078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5931118E-02 (-0.1274396E-02) number of electron 183.9999992 magnetization augmentation part 4.7584361 magnetization Broyden mixing: rms(total) = 0.10365E+00 rms(broyden)= 0.10342E+00 rms(prec ) = 0.11910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6697 5.0489 2.4202 2.4202 1.2236 1.2236 0.9752 0.9752 0.6577 0.6577 0.5382 0.5382 0.4222 0.4222 0.4404 0.4404 0.3287 0.3287 0.2856 0.2856 0.2099 0.2099 0.2269 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17184.16774233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.72018436 PAW double counting = 13693.44964526 -13545.78727572 entropy T*S EENTRO = -0.53016400 eigenvalues EBANDS = -2079.21501622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.00711323 eV energy without entropy = -284.47694923 energy(sigma->0) = -284.83039190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3661260E-02 (-0.5736381E-03) number of electron 183.9999990 magnetization augmentation part 4.7755445 magnetization Broyden mixing: rms(total) = 0.18038E+00 rms(broyden)= 0.18032E+00 rms(prec ) = 0.20393E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6752 5.0997 2.4642 2.4642 1.2855 1.2855 1.1952 0.8711 0.6850 0.6850 0.5393 0.5393 0.4214 0.4214 0.4635 0.4635 0.4229 0.3028 0.3028 0.2862 0.2862 0.2099 0.2099 0.2269 0.2074 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17184.28390503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.71890546 PAW double counting = 13694.29383786 -13546.63100743 entropy T*S EENTRO = -0.52178014 eigenvalues EBANDS = -2079.11008063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01077449 eV energy without entropy = -284.48899435 energy(sigma->0) = -284.83684778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1695506E-03 (-0.4288238E-03) number of electron 183.9999993 magnetization augmentation part 4.7448464 magnetization Broyden mixing: rms(total) = 0.51251E-01 rms(broyden)= 0.51118E-01 rms(prec ) = 0.58345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6970 5.3912 2.6377 2.3993 1.4163 1.3512 1.3512 0.7314 0.7314 0.7121 0.7121 0.5390 0.5390 0.4219 0.4219 0.4578 0.4578 0.4364 0.3123 0.3123 0.2842 0.2842 0.2099 0.2099 0.2269 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17184.83970554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.72332246 PAW double counting = 13694.86306472 -13547.20100972 entropy T*S EENTRO = -0.53279080 eigenvalues EBANDS = -2078.54674149 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01060494 eV energy without entropy = -284.47781415 energy(sigma->0) = -284.83300801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4487061E-02 (-0.2848074E-03) number of electron 183.9999994 magnetization augmentation part 4.7202691 magnetization Broyden mixing: rms(total) = 0.92879E-01 rms(broyden)= 0.92814E-01 rms(prec ) = 0.10295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7057 5.3589 2.6735 2.3855 1.6174 1.6174 1.2483 0.8484 0.8484 0.7507 0.5389 0.5389 0.5771 0.5771 0.4218 0.4218 0.4469 0.4469 0.3861 0.3148 0.3148 0.2837 0.2837 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.34793042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73013150 PAW double counting = 13695.21716695 -13547.55561021 entropy T*S EENTRO = -0.53748311 eigenvalues EBANDS = -2078.04462214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01509200 eV energy without entropy = -284.47760890 energy(sigma->0) = -284.83593097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6435204E-03 (-0.4269675E-04) number of electron 183.9999994 magnetization augmentation part 4.7299900 magnetization Broyden mixing: rms(total) = 0.62352E-01 rms(broyden)= 0.62340E-01 rms(prec ) = 0.69110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7493 5.9782 2.7635 2.4229 2.2541 1.2352 1.2352 1.2244 0.9164 0.9164 0.7590 0.5389 0.5389 0.5639 0.5639 0.4218 0.4218 0.4369 0.4369 0.3542 0.3132 0.3132 0.2838 0.2838 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.47664016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73170451 PAW double counting = 13695.21942014 -13547.55767955 entropy T*S EENTRO = -0.53761033 eigenvalues EBANDS = -2077.91818556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01573552 eV energy without entropy = -284.47812520 energy(sigma->0) = -284.83653208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1592881E-02 (-0.2136452E-03) number of electron 183.9999993 magnetization augmentation part 4.7513031 magnetization Broyden mixing: rms(total) = 0.38448E-01 rms(broyden)= 0.38352E-01 rms(prec ) = 0.43222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7696 6.2730 3.1461 2.3826 2.3826 1.2824 1.2824 1.0563 1.0563 0.8527 0.8527 0.5390 0.5390 0.6537 0.5580 0.5580 0.4219 0.4219 0.4323 0.4323 0.3563 0.3148 0.3148 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.70904752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73292388 PAW double counting = 13695.00301718 -13547.34035367 entropy T*S EENTRO = -0.53063426 eigenvalues EBANDS = -2077.69648944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01732841 eV energy without entropy = -284.48669415 energy(sigma->0) = -284.84045032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1140647E-02 (-0.2721840E-04) number of electron 183.9999993 magnetization augmentation part 4.7606164 magnetization Broyden mixing: rms(total) = 0.47145E-01 rms(broyden)= 0.47116E-01 rms(prec ) = 0.52454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 6.6343 3.0698 2.4571 2.4571 1.3254 1.1734 1.1734 1.1684 0.9026 0.9026 0.7675 0.5390 0.5390 0.5785 0.5785 0.4219 0.4219 0.4342 0.4342 0.4534 0.3432 0.3138 0.3138 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.82185995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73388256 PAW double counting = 13694.64996936 -13546.98697870 entropy T*S EENTRO = -0.53110453 eigenvalues EBANDS = -2077.58563322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01846905 eV energy without entropy = -284.48736453 energy(sigma->0) = -284.84143421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.2091662E-03 (-0.7477111E-04) number of electron 183.9999994 magnetization augmentation part 4.7489869 magnetization Broyden mixing: rms(total) = 0.11107E-01 rms(broyden)= 0.11032E-01 rms(prec ) = 0.12321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8049 7.0111 2.9016 2.9016 2.4374 1.4890 1.4890 1.0385 1.0385 0.9081 0.9081 0.8692 0.7078 0.5390 0.5390 0.5810 0.5810 0.4219 0.4219 0.4333 0.4333 0.4034 0.3428 0.3140 0.3140 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.91334503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73623859 PAW double counting = 13694.74431555 -13547.08180504 entropy T*S EENTRO = -0.53374312 eigenvalues EBANDS = -2077.49359458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01867822 eV energy without entropy = -284.48493509 energy(sigma->0) = -284.84076384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5810371E-03 (-0.2943191E-05) number of electron 183.9999994 magnetization augmentation part 4.7482491 magnetization Broyden mixing: rms(total) = 0.15017E-01 rms(broyden)= 0.15011E-01 rms(prec ) = 0.16953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8259 7.2895 3.4055 2.4944 2.4944 1.7481 1.7481 1.1498 1.1498 0.7941 0.7941 0.8131 0.8131 0.7146 0.5390 0.5390 0.5564 0.5564 0.4219 0.4219 0.4338 0.4338 0.3881 0.3429 0.3140 0.3140 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.97349791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73667322 PAW double counting = 13694.57834709 -13546.91580794 entropy T*S EENTRO = -0.53433955 eigenvalues EBANDS = -2077.43388958 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01925926 eV energy without entropy = -284.48491971 energy(sigma->0) = -284.84114607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2775076E-03 (-0.5510279E-05) number of electron 183.9999994 magnetization augmentation part 4.7502970 magnetization Broyden mixing: rms(total) = 0.78302E-02 rms(broyden)= 0.78199E-02 rms(prec ) = 0.89005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 7.5278 3.7764 2.5223 2.5223 1.9292 1.4403 1.4403 1.1221 1.1221 0.8580 0.8580 0.7462 0.7462 0.5390 0.5390 0.5820 0.5820 0.4219 0.4219 0.4987 0.4336 0.4336 0.3799 0.3444 0.3140 0.3140 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.99299655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73649681 PAW double counting = 13694.48797428 -13546.82539554 entropy T*S EENTRO = -0.53343157 eigenvalues EBANDS = -2077.41543961 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01953676 eV energy without entropy = -284.48610519 energy(sigma->0) = -284.84172624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3366542E-03 (-0.2911951E-05) number of electron 183.9999993 magnetization augmentation part 4.7467326 magnetization Broyden mixing: rms(total) = 0.16130E-01 rms(broyden)= 0.16115E-01 rms(prec ) = 0.18375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8783 7.8571 4.0509 2.7566 2.5432 1.7517 1.7517 1.6448 1.0689 1.0689 1.0459 0.8748 0.8748 0.7497 0.7497 0.5390 0.5390 0.5742 0.5742 0.4219 0.4219 0.4330 0.4330 0.4452 0.3794 0.3438 0.3139 0.3139 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17186.02700975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73709780 PAW double counting = 13694.57129799 -13546.90891607 entropy T*S EENTRO = -0.53324254 eigenvalues EBANDS = -2077.38235628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01987342 eV energy without entropy = -284.48663088 energy(sigma->0) = -284.84212591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1214568E-03 (-0.9819658E-06) number of electron 183.9999993 magnetization augmentation part 4.7466761 magnetization Broyden mixing: rms(total) = 0.60500E-02 rms(broyden)= 0.60458E-02 rms(prec ) = 0.68572E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8855 8.0852 4.4090 2.5668 2.5668 1.9647 1.9647 1.2545 1.2545 1.0984 1.0984 0.8431 0.8431 0.7624 0.7624 0.5390 0.5390 0.5788 0.5788 0.4219 0.4219 0.5124 0.4333 0.4333 0.4307 0.3733 0.3451 0.3139 0.3139 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.1152 0.1059 0.0684 0.0684 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17186.03083333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73672017 PAW double counting = 13694.53730207 -13546.87478593 entropy T*S EENTRO = -0.53388048 eigenvalues EBANDS = -2077.37777279 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.01999487 eV energy without entropy = -284.48611440 energy(sigma->0) = -284.84203471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.7643809E-04 (-0.4894951E-06) number of electron 183.9999994 magnetization augmentation part 4.7479811 magnetization Broyden mixing: rms(total) = 0.24036E-02 rms(broyden)= 0.23885E-02 rms(prec ) = 0.27284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9013 8.2205 4.4618 2.5052 2.5052 2.2365 2.2365 1.3849 1.3849 0.9812 0.9812 0.9125 0.9125 0.8586 0.8586 0.5390 0.5390 0.6907 0.5839 0.5839 0.4219 0.4219 0.4792 0.4332 0.4332 0.3889 0.3666 0.3139 0.3139 0.3422 0.2841 0.2841 0.2099 0.2099 0.2270 0.2073 0.1389 0.1389 0.1405 0.0684 0.0684 0.1059 0.1152 0.0897 0.0775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17186.02014856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73611044 PAW double counting = 13694.51534989 -13546.85273314 entropy T*S EENTRO = -0.53378047 eigenvalues EBANDS = -2077.38812489 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.02007131 eV energy without entropy = -284.48629084 energy(sigma->0) = -284.84214449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8399070E-04 (-0.3544280E-06) number of electron 183.9999993 magnetization augmentation part 4.7478936 magnetization Broyden mixing: rms(total) = 0.11875E-02 rms(broyden)= 0.11865E-02 rms(prec ) = 0.13315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9447 8.4367 4.5247 2.6095 2.6095 2.4168 1.8208 1.3009 1.3009 1.1774 1.1774 0.8813 0.8813 0.5733 0.5733 0.7363 0.5467 0.5467 0.5180 0.4269 0.4269 0.3542 0.3542 0.4339 0.0100 0.0307 0.0598 0.0795 0.0918 0.0918 0.1162 0.1324 0.1947 0.1947 0.2115 0.2115 0.3892 0.3189 0.3189 0.3628 0.3454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17186.01318041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73569960 PAW double counting = 13694.53236623 -13546.86969151 entropy T*S EENTRO = -0.53363359 eigenvalues EBANDS = -2077.39497103 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.02015530 eV energy without entropy = -284.48652171 energy(sigma->0) = -284.84227744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.5043954E-04 (-0.2759585E-06) number of electron 183.9999993 magnetization augmentation part 4.7484248 magnetization Broyden mixing: rms(total) = 0.18359E-02 rms(broyden)= 0.18347E-02 rms(prec ) = 0.20229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 8.4993 4.7037 2.7316 2.7316 2.2774 2.0376 1.3562 1.3562 1.0649 1.0649 0.9124 0.9124 0.5790 0.5790 0.7860 0.6372 0.6372 0.4419 0.4419 0.3426 0.3426 0.0097 0.0321 0.0579 0.0816 0.0919 0.0919 0.1162 0.1323 0.1980 0.1980 0.2040 0.2040 0.4975 0.4378 0.4378 0.3201 0.3201 0.3864 0.3611 0.3426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17186.00259506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73535245 PAW double counting = 13694.52772452 -13546.86498353 entropy T*S EENTRO = -0.53371311 eigenvalues EBANDS = -2077.40524644 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.02020574 eV energy without entropy = -284.48649264 energy(sigma->0) = -284.84230137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2222327E-04 (-0.2021397E-06) number of electron 183.9999994 magnetization augmentation part 4.7483343 magnetization Broyden mixing: rms(total) = 0.89669E-03 rms(broyden)= 0.89462E-03 rms(prec ) = 0.10213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 8.6601 5.1551 2.9688 2.9688 2.3160 1.8502 1.8502 1.2207 1.2207 1.1322 0.8850 0.8850 0.9029 0.9029 0.5723 0.5723 0.6754 0.5615 0.5615 0.4335 0.4335 0.3490 0.3490 0.0097 0.0308 0.0581 0.0813 0.0922 0.0922 0.1161 0.1326 0.2041 0.2041 0.1991 0.1991 0.4343 0.4167 0.3214 0.3214 0.3812 0.3449 0.3558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.99731093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73519325 PAW double counting = 13694.53228071 -13546.86953069 entropy T*S EENTRO = -0.53372124 eigenvalues EBANDS = -2077.41039448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.02022797 eV energy without entropy = -284.48650673 energy(sigma->0) = -284.84232089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.2900712E-04 (-0.1832027E-06) number of electron 183.9999993 magnetization augmentation part 4.7480911 magnetization Broyden mixing: rms(total) = 0.54162E-03 rms(broyden)= 0.53997E-03 rms(prec ) = 0.62204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 8.8052 5.4705 3.1835 2.6806 2.2885 2.1798 2.1798 1.3761 1.3761 0.9882 0.9882 0.8971 0.8971 0.5726 0.5726 0.8048 0.8048 0.7257 0.5412 0.5412 0.3556 0.3556 0.4105 0.4105 0.0098 0.0305 0.2108 0.2108 0.0578 0.0796 0.0937 0.0937 0.1158 0.1314 0.1769 0.2053 0.4416 0.4264 0.3299 0.3299 0.3830 0.3480 0.3573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.99300850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73506873 PAW double counting = 13694.53475971 -13546.87203490 entropy T*S EENTRO = -0.53367626 eigenvalues EBANDS = -2077.41462118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.02025697 eV energy without entropy = -284.48658071 energy(sigma->0) = -284.84236489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.1027366E-04 (-0.8129921E-07) number of electron 183.9999993 magnetization augmentation part 4.7481978 magnetization Broyden mixing: rms(total) = 0.38875E-03 rms(broyden)= 0.38821E-03 rms(prec ) = 0.43719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 8.8433 5.9770 3.2640 2.6689 2.6689 2.0424 2.0424 1.3552 1.3552 1.1254 1.1254 0.8755 0.8755 0.5752 0.5752 0.7867 0.7867 0.7426 0.5835 0.5569 0.5569 0.3575 0.3575 0.4108 0.4108 0.4690 0.0098 0.0304 0.2144 0.2144 0.0596 0.0764 0.0937 0.0937 0.1158 0.1323 0.1810 0.1971 0.4267 0.3822 0.3205 0.3205 0.3462 0.3564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.99012170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73504211 PAW double counting = 13694.53272379 -13546.87001614 entropy T*S EENTRO = -0.53370917 eigenvalues EBANDS = -2077.41744156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.02026725 eV energy without entropy = -284.48655808 energy(sigma->0) = -284.84236419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.5660476E-05 (-0.5837293E-07) number of electron 183.9999993 magnetization augmentation part 4.7481978 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10904.28154982 -Hartree energ DENC = -17185.98910971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 431.73504640 PAW double counting = 13694.53423007 -13546.87153373 entropy T*S EENTRO = -0.53374223 eigenvalues EBANDS = -2077.41841912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -285.02027291 eV energy without entropy = -284.48653067 energy(sigma->0) = -284.84235883 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 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12.76275 Ewald 3071.14266 2239.95019 5593.17657 -112.39701 186.08573 726.35899 Hartree 5036.81914 4606.95120 7542.14114 -143.85777 102.17504 597.46606 E(xc) -688.39158 -689.35236 -688.62168 0.55156 -0.05340 0.56298 Local -10078.03075 -8852.16109-15083.51431 248.40347 -303.63894 -1307.96538 n-local 12.57712 2.70337 15.27108 2.38761 1.78705 4.91318 augment 0.42679 1.70464 -1.97314 0.23558 1.57107 -0.35727 Kinetic 2616.20935 2628.90447 2578.58656 -5.41087 9.63636 -10.17420 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.4845336 -48.5368561 -32.1710292 -10.0874298 -2.4371002 10.8043622 in kB -2.9345718 -8.6405167 -5.7270771 -1.7957613 -0.4338519 1.9233894 external PRESSURE = -5.7673885 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice 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-.577E+01 -.213E+01 0.533E+01 -.667E-04 -.229E-06 0.324E-05 -.292E+02 0.842E+02 -.262E+02 0.309E+02 -.904E+02 0.299E+02 -.148E+01 0.595E+01 -.384E+01 -.633E-04 -.129E-04 0.319E-04 ----------------------------------------------------------------------------------------------- 0.394E+02 0.172E+02 -.100E+02 -.462E-13 0.426E-13 -.327E-12 -.394E+02 -.172E+02 0.100E+02 -.235E-01 0.144E-01 0.169E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.63475 10.40806 5.89109 -1.682541 0.573929 0.733962 9.36049 7.75074 5.28846 -0.432037 -0.085249 0.195583 5.45147 8.94690 4.46298 -0.071307 -0.089174 -0.283205 22.43373 13.71566 6.27336 3.478682 3.745659 -1.172202 23.28749 13.05521 13.72954 0.015378 0.789913 -0.237949 16.68592 15.46884 6.17396 -0.871469 3.744097 0.320351 9.06852 9.62001 5.25737 1.958464 -0.439492 2.464803 6.35453 10.55432 4.72358 -1.678585 -0.101865 -0.306081 11.30010 10.51767 6.15660 -0.266557 -0.733487 5.874206 10.03987 6.87977 1.68066 0.225845 -0.139008 0.211450 11.92231 7.90953 8.59220 1.216759 -4.347983 -3.733694 22.10227 12.78298 7.57274 -1.268752 -1.644587 2.180391 18.91373 15.08302 5.32911 -3.140861 1.028162 -1.043798 18.12641 8.37226 5.53259 0.094423 1.462331 -2.533385 15.93302 6.51925 4.50860 -2.352692 0.667535 -2.281724 16.02981 7.30362 7.72026 -11.439580 -2.581926 -8.588089 9.65724 10.00534 3.72665 2.997925 -3.430023 2.567958 9.61443 10.65131 6.76376 5.818988 -1.444656 -2.416785 7.13494 11.30028 3.42902 -1.991888 0.436974 -1.779711 5.28866 11.64815 5.26493 -2.641092 0.454641 0.789424 15.34675 12.47098 7.10007 -0.175597 -0.112192 -0.196865 19.43811 10.25715 5.73665 -2.296364 -2.179775 0.019246 18.08210 14.49303 3.82273 1.405482 3.550348 -1.199785 19.80200 16.79760 5.26515 -2.623587 -3.281156 5.311054 11.08880 8.11615 6.35351 3.702031 3.810050 2.611761 11.53473 8.84280 9.88617 -2.118449 5.415927 2.418160 2.20407 13.31453 10.66109 0.012448 -0.012990 -0.004784 16.44112 7.61436 5.73213 2.047041 0.720815 4.002751 17.16985 7.72834 8.52391 13.726371 2.167058 10.736966 16.80911 5.26334 3.70436 -1.169962 -0.175246 1.742723 7.45336 9.80896 6.80215 -0.394030 0.173779 -0.214274 8.10667 11.38084 6.25007 -1.295108 -0.778481 -0.682436 9.00903 10.71674 3.31304 -0.314513 4.751277 12.022478 9.18449 7.25088 6.23962 -0.451230 -0.221732 0.164598 10.30390 7.33203 4.91037 -0.157226 0.140967 -0.537771 8.56887 7.44569 4.61373 -1.094555 -0.344425 -0.838890 4.65205 9.11147 3.72500 -0.067408 -0.284142 -0.060297 4.97444 8.66148 5.42393 0.120127 0.101880 -0.230045 6.08136 8.09963 4.14566 -0.121032 0.063567 -0.079832 6.46546 11.59970 2.70651 1.562613 -0.500289 1.381254 4.42845 11.32783 5.68257 1.412248 0.628617 -0.772348 11.41608 10.77754 4.78176 0.551921 0.638266 -1.525281 12.34488 11.68118 7.36376 -1.170524 -1.870810 -1.924643 14.98975 11.82269 4.89020 3.189115 1.266156 -2.594263 13.17179 3.95571 2.03092 -0.292850 0.276165 -0.022535 11.09593 6.39034 8.31575 0.960410 1.937351 1.126565 13.69061 7.52402 8.87999 -2.479231 0.722136 -0.760809 10.64724 9.42020 9.65428 0.831156 -1.439648 0.422264 12.02232 9.69832 10.39951 -0.159781 -2.656881 -1.430579 8.93716 10.63325 2.73057 -2.793622 -1.168808 -15.370126 24.23942 14.00336 10.76184 -0.270516 -0.226403 0.662281 19.55464 13.17658 6.84519 0.449470 1.022290 -0.908438 23.80251 14.66351 6.85028 -2.874359 -2.034014 -1.175465 15.85842 12.14548 4.07239 -3.096003 -1.169997 2.818630 22.41392 15.54080 0.64425 0.206626 -0.578649 -0.474713 1.27226 6.92248 0.56234 0.012452 0.003539 0.004661 18.39248 9.52882 9.28825 0.122792 0.301738 -0.050610 16.57137 16.55944 5.69894 0.924577 -1.639498 0.415867 16.63885 15.76598 7.27526 0.656742 -0.849730 -0.828527 15.59357 15.17265 5.94527 1.902837 -1.165996 -0.166972 17.96547 15.23237 2.97734 0.780053 -2.730979 3.341867 19.53445 16.85344 6.65053 1.123147 0.013164 -5.110165 18.10775 8.30792 3.82598 0.420089 0.091122 2.234751 19.25943 7.85812 6.34583 -0.238365 -0.455535 -0.012056 14.58291 5.86599 4.90423 0.914349 0.287452 0.257688 15.53698 7.47024 3.32197 0.397504 -0.655207 0.673725 15.15856 8.47401 8.80690 -0.211863 -1.324260 -2.173555 15.15749 5.93610 7.54485 1.092028 1.293284 0.513109 16.92738 8.66233 8.99112 1.162901 -1.398698 -0.285064 18.10817 7.22201 9.18694 -3.374948 1.929598 -2.962004 17.51841 5.51874 3.07681 1.391332 0.326154 -1.116819 17.03573 4.43600 4.24801 0.194158 -0.242948 -0.133955 ----------------------------------------------------------------------------------- total drift: -0.008796 -0.063896 0.029304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -285.0202729075 eV energy without entropy= -284.4865306737 energy(sigma->0) = -284.84235883 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.687 1.558 0.016 2.262 2 0.681 1.491 0.021 2.193 3 0.671 1.504 0.017 2.192 4 0.788 1.094 0.007 1.889 5 0.901 0.746 0.000 1.647 6 0.667 1.318 0.015 1.999 7 0.699 0.935 0.265 1.899 8 0.689 1.031 0.365 2.085 9 0.716 0.794 0.129 1.639 10 0.943 0.486 0.000 1.430 11 0.705 0.812 0.148 1.665 12 0.880 0.745 0.085 1.710 13 0.740 0.596 0.115 1.451 14 0.696 0.767 0.116 1.579 15 0.672 0.959 0.237 1.868 16 0.717 0.962 0.285 1.965 17 1.305 2.825 0.013 4.144 18 1.293 2.779 0.007 4.079 19 1.253 2.902 0.009 4.164 20 1.245 2.943 0.010 4.198 21 1.323 2.531 0.000 3.854 22 1.315 2.563 0.001 3.879 23 1.270 2.775 0.006 4.051 24 1.304 2.637 0.004 3.944 25 1.123 1.677 0.003 2.803 26 0.980 2.166 0.013 3.158 27 1.133 1.590 0.000 2.723 28 0.993 2.056 0.006 3.055 29 1.000 2.234 0.013 3.246 30 0.973 2.239 0.015 3.228 31 0.157 0.002 0.000 0.159 32 0.147 0.002 0.000 0.150 33 0.195 0.008 0.000 0.203 34 0.162 0.002 0.000 0.165 35 0.156 0.003 0.000 0.159 36 0.163 0.002 0.000 0.165 37 0.161 0.002 0.000 0.163 38 0.159 0.002 0.000 0.161 39 0.161 0.002 0.000 0.163 40 0.138 0.004 0.000 0.143 41 0.143 0.005 0.000 0.148 42 0.157 0.001 0.000 0.158 43 0.110 0.000 0.000 0.110 44 0.103 0.000 0.000 0.103 45 0.100 0.000 0.000 0.100 46 0.127 0.000 0.000 0.127 47 0.118 0.000 0.000 0.118 48 0.146 0.003 0.000 0.149 49 0.136 0.003 0.000 0.139 50 0.173 0.004 0.000 0.177 51 0.098 0.000 0.000 0.098 52 0.094 0.000 0.000 0.094 53 0.096 0.000 0.000 0.097 54 0.106 0.000 0.000 0.106 55 0.097 0.000 0.000 0.097 56 0.101 0.000 0.000 0.101 57 0.105 0.000 0.000 0.105 58 0.147 0.002 0.000 0.149 59 0.155 0.002 0.000 0.156 60 0.148 0.002 0.000 0.150 61 0.118 0.003 0.000 0.121 62 0.093 0.001 0.000 0.094 63 0.128 0.000 0.000 0.128 64 0.145 0.001 0.000 0.146 65 0.144 0.001 0.000 0.144 66 0.144 0.000 0.000 0.145 67 0.126 0.000 0.000 0.126 68 0.133 0.000 0.000 0.134 69 0.141 0.004 0.000 0.145 70 0.113 0.001 0.000 0.115 71 0.171 0.005 0.000 0.176 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 34.04 49.79 1.92 85.75 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 840.087 User time (sec): 733.059 System time (sec): 107.028 Elapsed time (sec): 840.571 Maximum memory used (kb): 1342372. Average memory used (kb): N/A Minor page faults: 514019 Major page faults: 0 Voluntary context switches: 17331