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 03:15:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 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 0.367 0.571 0.412- 31 1.10 32 1.11 8 1.86 7 1.87 2 0.363 0.459 0.557- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.458 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.87 4 0.625 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.591 0.527 0.503- 56 1.10 57 1.10 55 1.10 12 1.87 6 0.636 0.727 0.505- 59 1.10 60 1.10 58 1.10 13 1.87 7 0.344 0.545 0.523- 18 1.65 17 1.66 2 1.87 1 1.87 8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87 9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.74 10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.220 0.402 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.581 0.560 0.389- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.574 0.435 0.249- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.358 0.601 0.599- 33 0.98 7 1.66 18 0.289 0.543 0.516- 9 1.63 7 1.65 19 0.442 0.616 0.507- 40 0.97 8 1.69 20 0.441 0.633 0.325- 41 0.97 8 1.67 21 0.533 0.601 0.384- 54 0.99 12 1.67 22 0.580 0.496 0.321- 12 1.64 14 1.64 23 0.563 0.726 0.376- 61 0.97 13 1.68 24 0.645 0.760 0.317- 62 0.97 13 1.66 25 0.219 0.469 0.591- 9 1.74 10 1.75 11 1.76 26 0.214 0.423 0.405- 49 1.02 48 1.02 11 1.72 27 0.147 0.500 0.719- 51 1.02 50 1.02 10 1.73 28 0.587 0.356 0.292- 14 1.73 16 1.76 15 1.76 29 0.682 0.377 0.265- 70 1.02 69 1.02 16 1.72 30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72 31 0.358 0.535 0.360- 1 1.10 32 0.352 0.620 0.395- 1 1.11 33 0.387 0.620 0.589- 17 0.98 34 0.355 0.421 0.508- 2 1.10 35 0.348 0.446 0.621- 2 1.10 36 0.400 0.458 0.567- 2 1.10 37 0.494 0.507 0.391- 3 1.09 38 0.448 0.474 0.330- 3 1.10 39 0.451 0.463 0.448- 3 1.10 40 0.473 0.629 0.513- 19 0.97 41 0.472 0.632 0.309- 20 0.97 42 0.237 0.592 0.637- 9 1.50 43 0.210 0.576 0.485- 9 1.49 44 0.190 0.388 0.713- 10 1.49 45 0.229 0.490 0.765- 10 1.49 46 0.263 0.365 0.522- 11 1.49 47 0.182 0.357 0.543- 11 1.49 48 0.241 0.437 0.370- 26 1.02 49 0.186 0.446 0.383- 26 1.02 50 0.146 0.550 0.734- 27 1.02 51 0.119 0.486 0.685- 27 1.02 52 0.658 0.604 0.369- 4 1.10 53 0.623 0.622 0.277- 4 1.10 54 0.538 0.650 0.379- 21 0.99 55 0.623 0.500 0.507- 5 1.10 56 0.565 0.492 0.523- 5 1.10 57 0.592 0.568 0.553- 5 1.10 58 0.630 0.780 0.523- 6 1.10 59 0.671 0.716 0.514- 6 1.10 60 0.617 0.696 0.552- 6 1.10 61 0.552 0.771 0.373- 23 0.97 62 0.663 0.795 0.343- 24 0.97 63 0.527 0.432 0.220- 14 1.49 64 0.603 0.450 0.171- 14 1.49 65 0.563 0.249 0.376- 15 1.49 66 0.506 0.338 0.358- 15 1.49 67 0.651 0.337 0.414- 16 1.49 68 0.645 0.259 0.289- 16 1.49 69 0.696 0.418 0.296- 29 1.02 70 0.685 0.380 0.198- 29 1.02 71 0.497 0.280 0.187- 30 1.02 72 0.537 0.221 0.194- 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) 0.367324010 0.571127080 0.412375340 0.363363950 0.459315960 0.557466740 0.458084100 0.498693620 0.393135600 0.624582630 0.621682170 0.350750150 0.591304370 0.527079700 0.503261280 0.635596030 0.727027470 0.504840900 0.344274600 0.544520680 0.522914880 0.428912430 0.580637450 0.407977460 0.239066320 0.547365260 0.556930480 0.197079990 0.461021850 0.698579270 0.219991770 0.401604790 0.515978280 0.581358050 0.560011000 0.388541710 0.618094460 0.710129450 0.387402940 0.574262940 0.434633510 0.248691170 0.543120220 0.299886990 0.314835090 0.641302630 0.330834690 0.316721460 0.357592870 0.601403000 0.598739780 0.289403400 0.542730650 0.515692180 0.442077090 0.616096240 0.506722230 0.441009450 0.633132330 0.325247220 0.533155840 0.601158200 0.383511190 0.580493530 0.495546020 0.321009460 0.563241890 0.725623110 0.376072690 0.645275340 0.759816280 0.317327940 0.219477070 0.469328620 0.591098460 0.213899510 0.422585900 0.405453910 0.146614320 0.499983320 0.718916360 0.586731360 0.356329410 0.291668820 0.682258170 0.377072580 0.265402540 0.519322420 0.256711660 0.227731430 0.357710790 0.535327780 0.359726970 0.352094500 0.619756960 0.395027070 0.387469950 0.619587890 0.588965240 0.354705700 0.420774130 0.508090730 0.347630480 0.445500840 0.621101310 0.399666700 0.458120940 0.567446550 0.493967210 0.507294780 0.390505640 0.448495070 0.474488380 0.330172870 0.451354280 0.463472040 0.447613300 0.473079860 0.629337610 0.513030880 0.472448420 0.631741270 0.308994500 0.237423650 0.591670050 0.637149800 0.210203520 0.575532710 0.485254650 0.190396840 0.387952480 0.712903870 0.228625840 0.490231540 0.764641260 0.263266020 0.364986840 0.521860050 0.182375000 0.357055830 0.542666600 0.240946400 0.437494370 0.369654080 0.185971560 0.446277330 0.383489180 0.145846590 0.549655870 0.733692540 0.118606140 0.486235840 0.685270200 0.658225920 0.604051970 0.368609080 0.622887860 0.622300720 0.277177260 0.537926840 0.650202850 0.379319260 0.623203380 0.500066580 0.507193370 0.564824890 0.491946140 0.522706720 0.591960310 0.567528180 0.552954130 0.630253980 0.779810680 0.522914530 0.671155220 0.715572320 0.514218030 0.616531030 0.696410670 0.552428640 0.552026220 0.771015950 0.372849170 0.663160940 0.795446120 0.342511530 0.526684300 0.432269790 0.219684080 0.603489340 0.450289450 0.171039360 0.563068780 0.249095730 0.376001440 0.506291920 0.337798840 0.358071020 0.650635740 0.336844600 0.414207400 0.645195810 0.259414460 0.288514030 0.695811390 0.417649850 0.295778210 0.685358130 0.379839940 0.198102920 0.496960690 0.279690440 0.186999990 0.536714380 0.221106520 0.194017200 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) 0.36732401 0.57112708 0.41237534 0.36336395 0.45931596 0.55746674 0.45808410 0.49869362 0.39313560 0.62458263 0.62168217 0.35075015 0.59130437 0.52707970 0.50326128 0.63559603 0.72702747 0.50484090 0.34427460 0.54452068 0.52291488 0.42891243 0.58063745 0.40797746 0.23906632 0.54736526 0.55693048 0.19707999 0.46102185 0.69857927 0.21999177 0.40160479 0.51597828 0.58135805 0.56001100 0.38854171 0.61809446 0.71012945 0.38740294 0.57426294 0.43463351 0.24869117 0.54312022 0.29988699 0.31483509 0.64130263 0.33083469 0.31672146 0.35759287 0.60140300 0.59873978 0.28940340 0.54273065 0.51569218 0.44207709 0.61609624 0.50672223 0.44100945 0.63313233 0.32524722 0.53315584 0.60115820 0.38351119 0.58049353 0.49554602 0.32100946 0.56324189 0.72562311 0.37607269 0.64527534 0.75981628 0.31732794 0.21947707 0.46932862 0.59109846 0.21389951 0.42258590 0.40545391 0.14661432 0.49998332 0.71891636 0.58673136 0.35632941 0.29166882 0.68225817 0.37707258 0.26540254 0.51932242 0.25671166 0.22773143 0.35771079 0.53532778 0.35972697 0.35209450 0.61975696 0.39502707 0.38746995 0.61958789 0.58896524 0.35470570 0.42077413 0.50809073 0.34763048 0.44550084 0.62110131 0.39966670 0.45812094 0.56744655 0.49396721 0.50729478 0.39050564 0.44849507 0.47448838 0.33017287 0.45135428 0.46347204 0.44761330 0.47307986 0.62933761 0.51303088 0.47244842 0.63174127 0.30899450 0.23742365 0.59167005 0.63714980 0.21020352 0.57553271 0.48525465 0.19039684 0.38795248 0.71290387 0.22862584 0.49023154 0.76464126 0.26326602 0.36498684 0.52186005 0.18237500 0.35705583 0.54266660 0.24094640 0.43749437 0.36965408 0.18597156 0.44627733 0.38348918 0.14584659 0.54965587 0.73369254 0.11860614 0.48623584 0.68527020 0.65822592 0.60405197 0.36860908 0.62288786 0.62230072 0.27717726 0.53792684 0.65020285 0.37931926 0.62320338 0.50006658 0.50719337 0.56482489 0.49194614 0.52270672 0.59196031 0.56752818 0.55295413 0.63025398 0.77981068 0.52291453 0.67115522 0.71557232 0.51421803 0.61653103 0.69641067 0.55242864 0.55202622 0.77101595 0.37284917 0.66316094 0.79544612 0.34251153 0.52668430 0.43226979 0.21968408 0.60348934 0.45028945 0.17103936 0.56306878 0.24909573 0.37600144 0.50629192 0.33779884 0.35807102 0.65063574 0.33684460 0.41420740 0.64519581 0.25941446 0.28851403 0.69581139 0.41764985 0.29577821 0.68535813 0.37983994 0.19810292 0.49696069 0.27969044 0.18699999 0.53671438 0.22110652 0.19401720 position of ions in cartesian coordinates (Angst): 11.01972030 11.42254160 6.18563010 10.90091850 9.18631920 8.36200110 13.74252300 9.97387240 5.89703400 18.73747890 12.43364340 5.26125225 17.73913110 10.54159400 7.54891920 19.06788090 14.54054940 7.57261350 10.32823800 10.89041360 7.84372320 12.86737290 11.61274900 6.11966190 7.17198960 10.94730520 8.35395720 5.91239970 9.22043700 10.47868905 6.59975310 8.03209580 7.73967420 17.44074150 11.20022000 5.82812565 18.54283380 14.20258900 5.81104410 17.22788820 8.69267020 3.73036755 16.29360660 5.99773980 4.72252635 19.23907890 6.61669380 4.75082190 10.72778610 12.02806000 8.98109670 8.68210200 10.85461300 7.73538270 13.26231270 12.32192480 7.60083345 13.23028350 12.66264660 4.87870830 15.99467520 12.02316400 5.75266785 17.41480590 9.91092040 4.81514190 16.89725670 14.51246220 5.64109035 19.35826020 15.19632560 4.75991910 6.58431210 9.38657240 8.86647690 6.41698530 8.45171800 6.08180865 4.39842960 9.99966640 10.78374540 17.60194080 7.12658820 4.37503230 20.46774510 7.54145160 3.98103810 15.57967260 5.13423320 3.41597145 10.73132370 10.70655560 5.39590455 10.56283500 12.39513920 5.92540605 11.62409850 12.39175780 8.83447860 10.64117100 8.41548260 7.62136095 10.42891440 8.91001680 9.31651965 11.99000100 9.16241880 8.51169825 14.81901630 10.14589560 5.85758460 13.45485210 9.48976760 4.95259305 13.54062840 9.26944080 6.71419950 14.19239580 12.58675220 7.69546320 14.17345260 12.63482540 4.63491750 7.12270950 11.83340100 9.55724700 6.30610560 11.51065420 7.27881975 5.71190520 7.75904960 10.69355805 6.85877520 9.80463080 11.46961890 7.89798060 7.29973680 7.82790075 5.47125000 7.14111660 8.13999900 7.22839200 8.74988740 5.54481120 5.57914680 8.92554660 5.75233770 4.37539770 10.99311740 11.00538810 3.55818420 9.72471680 10.27905300 19.74677760 12.08103940 5.52913620 18.68663580 12.44601440 4.15765890 16.13780520 13.00405700 5.68978890 18.69610140 10.00133160 7.60790055 16.94474670 9.83892280 7.84060080 17.75880930 11.35056360 8.29431195 18.90761940 15.59621360 7.84371795 20.13465660 14.31144640 7.71327045 18.49593090 13.92821340 8.28642960 16.56078660 15.42031900 5.59273755 19.89482820 15.90892240 5.13767295 15.80052900 8.64539580 3.29526120 18.10468020 9.00578900 2.56559040 16.89206340 4.98191460 5.64002160 15.18875760 6.75597680 5.37106530 19.51907220 6.73689200 6.21311100 19.35587430 5.18828920 4.32771045 20.87434170 8.35299700 4.43667315 20.56074390 7.59679880 2.97154380 14.90882070 5.59380880 2.80499985 16.10143140 4.42213040 2.91025800 -------------------------------------------------------------------------------------------------------- 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 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. 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 2384 Maximum index for augmentation-charges 4250 (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 : 306 total energy-change (2. order) : 0.1628176E+04 (-0.4227824E+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 = 16313.78853278 -Hartree energ DENC = -21829.69370925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27128888 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00569587 eigenvalues EBANDS = -926.04587046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1628.17589001 eV energy without entropy = 1628.17019414 energy(sigma->0) = 1628.17399138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1324841E+04 (-0.1246463E+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 = 16313.78853278 -Hartree energ DENC = -21829.69370925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27128888 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04620618 eigenvalues EBANDS = -2250.83498715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 303.33487127 eV energy without entropy = 303.38107745 energy(sigma->0) = 303.35027333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.6552846E+03 (-0.6490141E+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 = 16313.78853278 -Hartree energ DENC = -21829.69370925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27128888 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02263961 eigenvalues EBANDS = -2906.18845904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -351.94975483 eV energy without entropy = -351.97239444 energy(sigma->0) = -351.95730137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8096922E+02 (-0.8061964E+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 = 16313.78853278 -Hartree energ DENC = -21829.69370925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27128888 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03383218 eigenvalues EBANDS = -2987.16886801 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.91897123 eV energy without entropy = -432.95280341 energy(sigma->0) = -432.93024862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1917800E+01 (-0.1913968E+01) number of electron 184.0000102 magnetization augmentation part 8.2875561 magnetization Broyden mixing: rms(total) = 0.42589E+01 rms(broyden)= 0.42563E+01 rms(prec ) = 0.44182E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -21829.69370925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.27128888 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03404173 eigenvalues EBANDS = -2989.08687721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.83677088 eV energy without entropy = -434.87081261 energy(sigma->0) = -434.84811812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4578180E+02 (-0.1483014E+02) number of electron 184.0000088 magnetization augmentation part 6.4108899 magnetization Broyden mixing: rms(total) = 0.20794E+01 rms(broyden)= 0.20786E+01 rms(prec ) = 0.21172E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1547 1.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22254.24190045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.49693765 PAW double counting = 10129.32998169 -9983.83442171 entropy T*S EENTRO = 0.04256858 eigenvalues EBANDS = -2538.87837065 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05496651 eV energy without entropy = -389.09753509 energy(sigma->0) = -389.06915604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3481353E+01 (-0.1255566E+01) number of electron 184.0000088 magnetization augmentation part 6.1137162 magnetization Broyden mixing: rms(total) = 0.10342E+01 rms(broyden)= 0.10340E+01 rms(prec ) = 0.10591E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 1.2924 1.2924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22395.58043537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.73370661 PAW double counting = 15064.59712228 -14919.85135179 entropy T*S EENTRO = 0.04710734 eigenvalues EBANDS = -2401.55000117 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57361373 eV energy without entropy = -385.62072107 energy(sigma->0) = -385.58931618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1421485E+01 (-0.2041532E+00) number of electron 184.0000089 magnetization augmentation part 6.2107613 magnetization Broyden mixing: rms(total) = 0.41967E+00 rms(broyden)= 0.41962E+00 rms(prec ) = 0.43843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 2.3028 1.0810 1.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22467.32604213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.67821760 PAW double counting = 17273.86092680 -17129.33502074 entropy T*S EENTRO = 0.03600764 eigenvalues EBANDS = -2332.09645654 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.15212900 eV energy without entropy = -384.18813664 energy(sigma->0) = -384.16413154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5561740E+00 (-0.8421412E-01) number of electron 184.0000088 magnetization augmentation part 6.1796835 magnetization Broyden mixing: rms(total) = 0.13072E+00 rms(broyden)= 0.13041E+00 rms(prec ) = 0.15036E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 2.3129 1.0597 1.0597 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22551.94597384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.95644550 PAW double counting = 18976.80714500 -18832.59805014 entropy T*S EENTRO = 0.04390026 eigenvalues EBANDS = -2250.88966018 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59595501 eV energy without entropy = -383.63985528 energy(sigma->0) = -383.61058844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.4470070E-01 (-0.5194647E-01) number of electron 184.0000088 magnetization augmentation part 6.1708468 magnetization Broyden mixing: rms(total) = 0.82630E-01 rms(broyden)= 0.82358E-01 rms(prec ) = 0.99156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2396 2.2743 1.3539 1.0152 1.0152 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22566.01238348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.30528628 PAW double counting = 19017.37358297 -18873.13275891 entropy T*S EENTRO = 0.03634907 eigenvalues EBANDS = -2237.15156863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.55125432 eV energy without entropy = -383.58760339 energy(sigma->0) = -383.56337068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.3045751E-01 (-0.2836094E-02) number of electron 184.0000088 magnetization augmentation part 6.1696572 magnetization Broyden mixing: rms(total) = 0.66450E-01 rms(broyden)= 0.66390E-01 rms(prec ) = 0.81838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 2.0298 2.0298 1.0698 1.0698 0.7417 0.7417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22579.88339934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.55170539 PAW double counting = 19017.12908784 -18872.83243877 entropy T*S EENTRO = 0.04260362 eigenvalues EBANDS = -2223.55859392 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52079681 eV energy without entropy = -383.56340042 energy(sigma->0) = -383.53499801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.2533674E-01 (-0.1295524E-01) number of electron 184.0000088 magnetization augmentation part 6.1658558 magnetization Broyden mixing: rms(total) = 0.75658E-01 rms(broyden)= 0.75402E-01 rms(prec ) = 0.89372E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2142 2.1502 2.1502 1.1301 1.1301 0.9596 0.6142 0.3649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22599.94838710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90602626 PAW double counting = 19004.59363216 -18860.24232907 entropy T*S EENTRO = 0.04333643 eigenvalues EBANDS = -2203.87797713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49546007 eV energy without entropy = -383.53879650 energy(sigma->0) = -383.50990555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4456187E-02 (-0.1656825E-01) number of electron 184.0000088 magnetization augmentation part 6.1665148 magnetization Broyden mixing: rms(total) = 0.84832E-01 rms(broyden)= 0.84619E-01 rms(prec ) = 0.95002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1993 2.4624 2.4624 1.1290 1.1290 0.9630 0.5893 0.5893 0.2705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22608.81719400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.05577412 PAW double counting = 19002.69907568 -18858.32781286 entropy T*S EENTRO = 0.04344428 eigenvalues EBANDS = -2195.17452948 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49100388 eV energy without entropy = -383.53444816 energy(sigma->0) = -383.50548531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.1073423E-01 (-0.1050446E-01) number of electron 184.0000088 magnetization augmentation part 6.1665824 magnetization Broyden mixing: rms(total) = 0.42295E-01 rms(broyden)= 0.41798E-01 rms(prec ) = 0.50189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1762 2.5669 2.5669 1.0925 1.0925 0.9528 0.9528 0.5162 0.5162 0.3288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22619.24966897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.20024371 PAW double counting = 18988.74750285 -18844.34536203 entropy T*S EENTRO = 0.04574823 eigenvalues EBANDS = -2184.90897182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48026966 eV energy without entropy = -383.52601788 energy(sigma->0) = -383.49551907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2020079E-02 (-0.1707010E-02) number of electron 184.0000088 magnetization augmentation part 6.1642232 magnetization Broyden mixing: rms(total) = 0.18764E-01 rms(broyden)= 0.18704E-01 rms(prec ) = 0.26976E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 3.4206 2.5262 1.1798 1.1798 1.0086 1.0086 1.0429 0.5088 0.5088 0.3200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22626.72906589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30335762 PAW double counting = 18982.93299637 -18838.52447176 entropy T*S EENTRO = 0.04441362 eigenvalues EBANDS = -2177.53975807 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48228974 eV energy without entropy = -383.52670336 energy(sigma->0) = -383.49709428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7675471E-02 (-0.9606279E-03) number of electron 184.0000088 magnetization augmentation part 6.1634828 magnetization Broyden mixing: rms(total) = 0.14413E-01 rms(broyden)= 0.14363E-01 rms(prec ) = 0.19104E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 3.5883 2.4793 1.5086 1.1585 1.1585 0.9308 0.9308 0.7998 0.5031 0.5031 0.3175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22641.07607406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45970407 PAW double counting = 18959.67146109 -18815.24328894 entropy T*S EENTRO = 0.04671287 eigenvalues EBANDS = -2163.37871862 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48996521 eV energy without entropy = -383.53667808 energy(sigma->0) = -383.50553616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.7883215E-02 (-0.5723155E-03) number of electron 184.0000088 magnetization augmentation part 6.1619014 magnetization Broyden mixing: rms(total) = 0.11031E-01 rms(broyden)= 0.11021E-01 rms(prec ) = 0.14686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2533 3.7985 2.4650 1.6844 1.1468 1.1468 0.9904 0.9904 0.9109 0.5128 0.5128 0.5625 0.3182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22645.89957773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49767390 PAW double counting = 18958.78450072 -18814.35914018 entropy T*S EENTRO = 0.04901732 eigenvalues EBANDS = -2158.60056084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49784842 eV energy without entropy = -383.54686575 energy(sigma->0) = -383.51418753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.8842986E-02 (-0.4512134E-03) number of electron 184.0000088 magnetization augmentation part 6.1627471 magnetization Broyden mixing: rms(total) = 0.17262E-01 rms(broyden)= 0.17206E-01 rms(prec ) = 0.20048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 4.1391 2.3490 2.1485 1.1324 1.1324 1.1248 1.1248 0.8766 0.6724 0.6724 0.5064 0.5064 0.3184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22650.56403974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51265416 PAW double counting = 18953.66367649 -18809.23576886 entropy T*S EENTRO = 0.05224047 eigenvalues EBANDS = -2153.96569229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50669141 eV energy without entropy = -383.55893187 energy(sigma->0) = -383.52410490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.5714153E-02 (-0.3310669E-03) number of electron 184.0000088 magnetization augmentation part 6.1628612 magnetization Broyden mixing: rms(total) = 0.10864E-01 rms(broyden)= 0.10834E-01 rms(prec ) = 0.13405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 4.1382 2.3465 2.1510 1.1333 1.1333 1.1249 1.1249 0.8756 0.6738 0.6738 0.5064 0.5064 0.3184 0.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22654.18309570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52720610 PAW double counting = 18954.77319441 -18810.34544443 entropy T*S EENTRO = 0.05600308 eigenvalues EBANDS = -2150.37050739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51240556 eV energy without entropy = -383.56840864 energy(sigma->0) = -383.53107325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6939275E-03 (-0.1173789E-03) number of electron 184.0000088 magnetization augmentation part 6.1627711 magnetization Broyden mixing: rms(total) = 0.97584E-02 rms(broyden)= 0.97537E-02 rms(prec ) = 0.12336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1820 4.0763 2.2519 2.2519 1.1380 1.1380 1.1309 1.1309 0.8887 0.7419 0.7419 0.5069 0.5069 0.3183 0.4539 0.4539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22654.43985395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52623309 PAW double counting = 18954.26548798 -18809.83768603 entropy T*S EENTRO = 0.05660658 eigenvalues EBANDS = -2150.11412553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51309949 eV energy without entropy = -383.56970607 energy(sigma->0) = -383.53196835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4092852E-03 (-0.3483840E-05) number of electron 184.0000088 magnetization augmentation part 6.1627054 magnetization Broyden mixing: rms(total) = 0.94130E-02 rms(broyden)= 0.94125E-02 rms(prec ) = 0.12008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 4.1547 2.3516 1.9220 1.2760 1.2760 1.2998 1.2998 1.1117 1.1117 0.8004 0.8004 0.7391 0.7391 0.5072 0.5072 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22654.58631439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52743659 PAW double counting = 18955.90241119 -18811.47468563 entropy T*S EENTRO = 0.05677433 eigenvalues EBANDS = -2149.96936924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51350877 eV energy without entropy = -383.57028310 energy(sigma->0) = -383.53243355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.4836366E-02 (-0.2486556E-03) number of electron 184.0000088 magnetization augmentation part 6.1628503 magnetization Broyden mixing: rms(total) = 0.12448E-01 rms(broyden)= 0.12438E-01 rms(prec ) = 0.13737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3512 4.6011 2.2223 2.2223 2.1031 2.1031 1.3663 1.0674 1.0674 0.9630 0.9630 0.7627 0.7627 0.7166 0.7166 0.5069 0.5069 0.3183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22656.71708974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52619077 PAW double counting = 18961.76760732 -18817.33603523 entropy T*S EENTRO = 0.05919261 eigenvalues EBANDS = -2147.84844924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51834514 eV energy without entropy = -383.57753775 energy(sigma->0) = -383.53807601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.6568971E-02 (-0.1144034E-02) number of electron 184.0000088 magnetization augmentation part 6.1616641 magnetization Broyden mixing: rms(total) = 0.21502E-01 rms(broyden)= 0.21447E-01 rms(prec ) = 0.23117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 5.1636 2.4890 2.4890 1.3860 1.3860 1.4154 1.0960 1.0960 0.9455 0.9455 0.7374 0.7374 0.7159 0.7159 0.5067 0.5067 0.3183 0.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.29444348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52742495 PAW double counting = 18968.46458426 -18824.03175144 entropy T*S EENTRO = 0.06003846 eigenvalues EBANDS = -2145.28100523 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52491411 eV energy without entropy = -383.58495257 energy(sigma->0) = -383.54492693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.2280175E-02 (-0.4356643E-03) number of electron 184.0000088 magnetization augmentation part 6.1617973 magnetization Broyden mixing: rms(total) = 0.92161E-02 rms(broyden)= 0.91985E-02 rms(prec ) = 0.98797E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2529 5.3391 2.5310 2.5310 1.4289 1.4289 1.3300 1.0563 1.0563 0.9316 0.9316 0.7623 0.7623 0.6911 0.6911 0.3183 0.5053 0.5053 0.5022 0.5022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22658.89139549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52871193 PAW double counting = 18962.69022535 -18818.25875839 entropy T*S EENTRO = 0.05983360 eigenvalues EBANDS = -2145.68148931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52263394 eV energy without entropy = -383.58246753 energy(sigma->0) = -383.54257847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.4491904E-03 (-0.5389327E-04) number of electron 184.0000088 magnetization augmentation part 6.1618869 magnetization Broyden mixing: rms(total) = 0.58619E-02 rms(broyden)= 0.58523E-02 rms(prec ) = 0.65824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 5.6177 2.7235 2.4412 1.5148 1.5148 1.0071 1.0071 1.1969 1.1969 1.0260 1.0260 1.0647 0.7893 0.7893 0.3183 0.5688 0.5067 0.5067 0.5470 0.5470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22658.84628775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52614387 PAW double counting = 18959.60633682 -18815.17514117 entropy T*S EENTRO = 0.06005538 eigenvalues EBANDS = -2145.72442864 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52308313 eV energy without entropy = -383.58313850 energy(sigma->0) = -383.54310159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2558641E-02 (-0.3172779E-04) number of electron 184.0000088 magnetization augmentation part 6.1618536 magnetization Broyden mixing: rms(total) = 0.44159E-02 rms(broyden)= 0.44069E-02 rms(prec ) = 0.53815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 5.5181 2.6815 2.4577 1.7238 1.7238 1.3362 0.9867 0.9867 1.0889 1.0889 1.0042 1.0042 0.8034 0.8034 0.5071 0.5071 0.5234 0.5234 0.3183 0.5353 0.4902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.11047493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51896687 PAW double counting = 18956.91816115 -18812.48688170 entropy T*S EENTRO = 0.06126149 eigenvalues EBANDS = -2145.45691301 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52564177 eV energy without entropy = -383.58690326 energy(sigma->0) = -383.54606226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.4475201E-03 (-0.2409745E-04) number of electron 184.0000088 magnetization augmentation part 6.1618718 magnetization Broyden mixing: rms(total) = 0.54799E-02 rms(broyden)= 0.54760E-02 rms(prec ) = 0.66280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2259 5.5444 2.6653 2.4768 1.7195 1.7195 1.3567 0.9823 0.9823 1.1010 1.1010 0.9947 0.9947 0.8065 0.8065 0.5389 0.5389 0.5070 0.5070 0.3183 0.5455 0.5455 0.2181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22658.94897409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51614228 PAW double counting = 18956.05313030 -18811.62210075 entropy T*S EENTRO = 0.06190061 eigenvalues EBANDS = -2145.61642601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52608929 eV energy without entropy = -383.58798989 energy(sigma->0) = -383.54672282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) : 0.1068613E-03 (-0.4147194E-05) number of electron 184.0000088 magnetization augmentation part 6.1619298 magnetization Broyden mixing: rms(total) = 0.58738E-02 rms(broyden)= 0.58732E-02 rms(prec ) = 0.70230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 5.7673 2.7545 2.5698 1.5466 1.5282 1.5282 1.6864 1.0121 1.0121 1.1449 1.1449 0.9049 0.9049 0.9238 0.7467 0.6110 0.6110 0.5073 0.5073 0.5576 0.5576 0.3183 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22658.93894255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51679679 PAW double counting = 18955.72201989 -18811.29103912 entropy T*S EENTRO = 0.06164917 eigenvalues EBANDS = -2145.62670497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52598243 eV energy without entropy = -383.58763160 energy(sigma->0) = -383.54653215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.1183520E-03 (-0.1308871E-04) number of electron 184.0000088 magnetization augmentation part 6.1618700 magnetization Broyden mixing: rms(total) = 0.55476E-02 rms(broyden)= 0.55425E-02 rms(prec ) = 0.65076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3935 6.5704 3.6579 3.1295 2.3194 2.1591 1.3846 1.3846 1.2217 1.2217 0.9817 0.9817 0.9367 0.9367 0.9008 0.7329 0.7329 0.6037 0.6037 0.3183 0.5063 0.5063 0.5765 0.5389 0.5389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.17551613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51916512 PAW double counting = 18956.63123805 -18812.20033852 entropy T*S EENTRO = 0.06059435 eigenvalues EBANDS = -2145.39148202 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52610078 eV energy without entropy = -383.58669513 energy(sigma->0) = -383.54629890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 396 total energy-change (2. order) :-0.1190841E-02 (-0.7585723E-04) number of electron 184.0000088 magnetization augmentation part 6.1617171 magnetization Broyden mixing: rms(total) = 0.44210E-02 rms(broyden)= 0.43968E-02 rms(prec ) = 0.47940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4181 6.7214 4.4098 3.3103 2.3469 2.1042 1.3765 1.3765 1.2278 1.2278 0.9375 0.9375 1.0324 1.0324 0.8280 0.8280 0.8067 0.8067 0.6468 0.6468 0.3183 0.5066 0.5066 0.5345 0.5345 0.4477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.78365163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51926922 PAW double counting = 18956.25213248 -18811.82088022 entropy T*S EENTRO = 0.05782549 eigenvalues EBANDS = -2144.78222534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52729162 eV energy without entropy = -383.58511711 energy(sigma->0) = -383.54656678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.9327257E-03 (-0.5687687E-04) number of electron 184.0000088 magnetization augmentation part 6.1616602 magnetization Broyden mixing: rms(total) = 0.46946E-02 rms(broyden)= 0.46884E-02 rms(prec ) = 0.50424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 6.7894 4.8334 3.2983 2.3246 2.0406 1.3874 1.3874 1.1910 1.1910 1.1095 1.1095 0.9354 0.9354 0.9171 0.7054 0.7054 0.7252 0.6912 0.6912 0.3183 0.5585 0.5585 0.5067 0.5067 0.4900 0.4900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22660.03967629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51866430 PAW double counting = 18957.33633824 -18812.90497195 entropy T*S EENTRO = 0.05660021 eigenvalues EBANDS = -2144.52541722 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52822435 eV energy without entropy = -383.58482455 energy(sigma->0) = -383.54709108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.7000515E-04 (-0.1744270E-04) number of electron 184.0000088 magnetization augmentation part 6.1615940 magnetization Broyden mixing: rms(total) = 0.45908E-02 rms(broyden)= 0.45896E-02 rms(prec ) = 0.49101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 6.8241 5.0473 3.2938 2.3069 2.0792 1.3916 1.3916 1.1815 1.1815 1.0979 1.0979 0.9263 0.9263 0.9257 0.7204 0.7204 0.7115 0.7115 0.7120 0.5561 0.5561 0.5067 0.5067 0.3183 0.4439 0.4439 0.4112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22660.04312325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51878114 PAW double counting = 18956.73901335 -18812.30772753 entropy T*S EENTRO = 0.05616507 eigenvalues EBANDS = -2144.52164151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52829435 eV energy without entropy = -383.58445942 energy(sigma->0) = -383.54701604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.9874499E-04 (-0.3794137E-05) number of electron 184.0000088 magnetization augmentation part 6.1616301 magnetization Broyden mixing: rms(total) = 0.44162E-02 rms(broyden)= 0.44158E-02 rms(prec ) = 0.47400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 6.8377 5.9119 3.2978 2.3497 1.9905 1.4047 1.4047 1.0222 1.0222 1.1844 1.1844 1.0301 1.0301 0.9171 0.9171 0.8944 0.6366 0.6366 0.3183 0.5068 0.5068 0.5386 0.5386 0.6715 0.6715 0.6021 0.6021 0.5169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22660.07135467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51874164 PAW double counting = 18956.43470666 -18812.00330029 entropy T*S EENTRO = 0.05576765 eigenvalues EBANDS = -2144.49319247 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52839310 eV energy without entropy = -383.58416075 energy(sigma->0) = -383.54698231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.1293299E-03 (-0.1847251E-04) number of electron 184.0000088 magnetization augmentation part 6.1616821 magnetization Broyden mixing: rms(total) = 0.49492E-02 rms(broyden)= 0.49478E-02 rms(prec ) = 0.53321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 6.8284 4.6675 3.2952 2.3702 1.9491 1.0892 1.4047 1.4047 0.9821 0.9821 1.1625 1.1625 1.0995 1.0995 0.8933 0.8933 0.8101 0.8101 0.7468 0.7468 0.6301 0.6301 0.3183 0.5066 0.5066 0.5365 0.5365 0.5018 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22660.04405541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51874590 PAW double counting = 18955.98005440 -18811.54884787 entropy T*S EENTRO = 0.05491734 eigenvalues EBANDS = -2144.51957515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52852243 eV energy without entropy = -383.58343976 energy(sigma->0) = -383.54682820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3206522E-04 (-0.1799148E-04) number of electron 184.0000088 magnetization augmentation part 6.1616911 magnetization Broyden mixing: rms(total) = 0.46075E-02 rms(broyden)= 0.46060E-02 rms(prec ) = 0.49517E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 6.8621 3.3899 3.3899 3.3813 2.3537 1.8956 1.5419 1.5419 1.3344 1.3344 1.1884 1.1884 0.9427 0.9427 0.9813 0.9813 0.9341 0.7355 0.7355 0.7533 0.7533 0.6141 0.6141 0.3183 0.5066 0.5066 0.5490 0.5490 0.5082 0.4701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22660.01968640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51714892 PAW double counting = 18955.98918500 -18811.55780879 entropy T*S EENTRO = 0.05604830 eigenvalues EBANDS = -2144.54367990 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52855449 eV energy without entropy = -383.58460279 energy(sigma->0) = -383.54723726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.5002148E-03 (-0.9187198E-04) number of electron 184.0000088 magnetization augmentation part 6.1619617 magnetization Broyden mixing: rms(total) = 0.37770E-02 rms(broyden)= 0.37652E-02 rms(prec ) = 0.42455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4478 7.1505 3.9394 3.9394 3.5367 2.3900 1.8062 1.8062 1.8248 1.3302 1.3302 1.5037 0.9363 0.9363 1.0833 1.0680 1.0680 0.8593 0.8593 0.7664 0.7664 0.6994 0.6994 0.6074 0.6074 0.3183 0.5066 0.5066 0.5420 0.5420 0.4765 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.92177818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51240641 PAW double counting = 18954.78043743 -18810.34914376 entropy T*S EENTRO = 0.05860749 eigenvalues EBANDS = -2144.63982248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52905471 eV energy without entropy = -383.58766220 energy(sigma->0) = -383.54859054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.8651185E-03 (-0.8522958E-04) number of electron 184.0000088 magnetization augmentation part 6.1617282 magnetization Broyden mixing: rms(total) = 0.59600E-02 rms(broyden)= 0.59462E-02 rms(prec ) = 0.65231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4496 7.1285 4.4257 4.4257 3.5958 2.3578 1.7637 1.7637 1.7580 1.3031 1.3031 1.5282 1.2878 0.9328 0.9328 1.0443 1.0443 0.8356 0.8356 0.6792 0.6792 0.7561 0.7561 0.6140 0.6140 0.3183 0.6544 0.5066 0.5066 0.5449 0.5449 0.4723 0.4723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.97135320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.51028718 PAW double counting = 18954.08416754 -18809.65344182 entropy T*S EENTRO = 0.06105815 eigenvalues EBANDS = -2144.59087605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52991982 eV energy without entropy = -383.59097798 energy(sigma->0) = -383.55027254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.5137458E-03 (-0.6093228E-04) number of electron 184.0000088 magnetization augmentation part 6.1615816 magnetization Broyden mixing: rms(total) = 0.90412E-02 rms(broyden)= 0.90208E-02 rms(prec ) = 0.99315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 7.1265 4.4878 4.4878 3.5989 2.3573 1.7801 1.7801 1.7929 1.3026 1.3026 1.5071 1.2757 0.9325 0.9325 1.0429 1.0429 0.8343 0.8343 0.6765 0.6765 0.7554 0.7554 0.6134 0.6134 0.6455 0.3183 0.5066 0.5066 0.5442 0.5442 0.4710 0.4710 0.0485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.92775575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50877942 PAW double counting = 18953.52839998 -18809.09768456 entropy T*S EENTRO = 0.06435863 eigenvalues EBANDS = -2144.63574217 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52940608 eV energy without entropy = -383.59376471 energy(sigma->0) = -383.55085895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2686628E-03 (-0.9465855E-04) number of electron 184.0000088 magnetization augmentation part 6.1616054 magnetization Broyden mixing: rms(total) = 0.90275E-02 rms(broyden)= 0.90233E-02 rms(prec ) = 0.98886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 7.1298 4.4126 4.4126 3.5686 2.3341 1.7015 1.7015 1.7471 1.7471 1.3126 1.3126 0.9232 0.9232 1.0849 1.0849 1.0254 0.9089 0.8259 0.8259 0.7335 0.7335 0.6625 0.6625 0.6061 0.6061 0.5066 0.5066 0.5457 0.5457 0.3183 0.4758 0.4735 0.2491 0.2491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.89283791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50831033 PAW double counting = 18953.16815261 -18808.73749205 entropy T*S EENTRO = 0.06523854 eigenvalues EBANDS = -2144.67074732 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52913741 eV energy without entropy = -383.59437596 energy(sigma->0) = -383.55088360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.8837059E-04 (-0.1188397E-04) number of electron 184.0000088 magnetization augmentation part 6.1616634 magnetization Broyden mixing: rms(total) = 0.82789E-02 rms(broyden)= 0.82784E-02 rms(prec ) = 0.92012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 7.2014 4.5260 4.5260 3.4917 2.3494 1.7908 1.7908 1.6416 1.6416 1.3447 1.3447 0.9240 0.9240 1.0899 1.0899 1.0313 0.3941 0.3941 0.8054 0.8054 0.6738 0.6738 0.7625 0.7625 0.5955 0.5955 0.5065 0.5065 0.5264 0.5264 0.5752 0.5752 0.3183 0.4737 0.3326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.91175795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50845132 PAW double counting = 18953.19070412 -18808.75995782 entropy T*S EENTRO = 0.06507447 eigenvalues EBANDS = -2144.65197830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52922579 eV energy without entropy = -383.59430025 energy(sigma->0) = -383.55091727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) : 0.4220985E-05 (-0.1788607E-05) number of electron 184.0000088 magnetization augmentation part 6.1616634 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16313.78853278 -Hartree energ DENC = -22659.90046101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.50803526 PAW double counting = 18952.55491481 -18808.12415209 entropy T*S EENTRO = 0.06526157 eigenvalues EBANDS = -2144.66305848 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52922156 eV energy without entropy = -383.59448313 energy(sigma->0) = -383.55097542 -------------------------------------------------------------------------------------------------------- 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 -57.0703 2 -57.1656 3 -57.1890 4 -57.9961 5 -57.8741 6 -58.3456 7 -92.7758 8 -92.8313 9 -93.1537 10 -93.0188 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0.005 0.006 -0.002 0.004 8.381 0.005 -0.007 -18.534 total augmentation occupancy for first ion, spin component: 1 7.295 -3.097 0.053 -0.171 -0.095 0.007 -0.026 -0.015 -3.097 1.340 -0.039 0.139 0.075 -0.004 0.015 0.008 0.053 -0.039 1.589 -0.005 0.002 0.139 0.004 -0.003 -0.171 0.139 -0.005 1.601 -0.013 0.004 0.130 0.003 -0.095 0.075 0.002 -0.013 1.605 -0.003 0.003 0.126 0.007 -0.004 0.139 0.004 -0.003 0.012 0.001 -0.000 -0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000 -0.015 0.008 -0.003 0.003 0.126 -0.000 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4613.07159 5750.07749 5950.62699 1652.23204 975.75599 -2197.74756 Hartree 6361.86204 7817.27827 8481.92468 1389.50687 803.93539 -2013.84248 E(xc) -723.23158 -723.97213 -725.26185 0.72112 0.41102 -0.21207 Local -12909.00928-15545.06754-16468.21963 -3015.80217 -1751.77334 4215.25609 n-local -65.96063 -62.46654 -66.47563 0.52274 0.44629 0.45284 augment 8.26751 9.76477 13.49777 -1.32577 -1.12303 -0.06551 Kinetic 2693.94361 2730.05522 2789.66981 -24.11434 -27.81910 -3.93424 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.2940156 -11.5677104 -11.4751095 1.7404865 -0.1667826 -0.0929141 in kB -1.4764982 -2.0592804 -2.0427956 0.3098409 -0.0296906 -0.0165405 external PRESSURE = -1.8595247 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.260E-01 0.202E-01 ----------------------------------------------------------------------------------------------- -.103E+03 -.525E+02 0.663E+01 -.128E-12 -.853E-13 0.334E-12 0.104E+03 0.528E+02 -.660E+01 -.105E+01 -.274E+00 -.240E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.01972 11.42254 6.18563 -0.074599 -0.002893 -0.009675 10.90092 9.18632 8.36200 -0.067802 0.040729 -0.015633 13.74252 9.97387 5.89703 -0.087497 -0.051661 -0.006251 18.73748 12.43364 5.26125 0.023624 0.066911 0.009097 17.73913 10.54159 7.54892 0.005901 0.024672 0.007225 19.06788 14.54055 7.57261 0.019940 0.015640 -0.003370 10.32824 10.89041 7.84372 0.228290 0.069435 0.015441 12.86737 11.61275 6.11966 -0.089881 0.058312 0.034672 7.17199 10.94731 8.35396 0.063030 0.142801 -0.044560 5.91240 9.22044 10.47869 0.030135 -0.023406 0.066428 6.59975 8.03210 7.73967 0.028543 -0.045238 -0.003036 17.44074 11.20022 5.82813 0.077041 -0.059744 -0.033217 18.54283 14.20259 5.81104 0.060407 0.024191 -0.009536 17.22789 8.69267 3.73037 0.021554 -0.115914 -0.010818 16.29361 5.99774 4.72253 0.067640 0.094076 0.078933 19.23908 6.61669 4.75082 0.100452 0.052222 -0.087439 10.72779 12.02806 8.98110 -0.101278 -0.058297 -0.008194 8.68210 10.85461 7.73538 -0.190180 -0.041707 0.030273 13.26231 12.32192 7.60083 0.003789 -0.097202 -0.044483 13.23028 12.66265 4.87871 0.029162 -0.088684 -0.038699 15.99468 12.02316 5.75267 0.024903 0.062294 0.016922 17.41481 9.91092 4.81514 -0.034627 0.126658 0.063827 16.89726 14.51246 5.64109 0.035276 0.003468 -0.010220 19.35826 15.19633 4.75992 0.053689 0.033099 0.004425 6.58431 9.38657 8.86648 -0.033926 -0.064676 0.003374 6.41699 8.45172 6.08181 0.008885 0.027089 -0.006400 4.39843 9.99967 10.78375 -0.002684 0.024268 -0.022070 17.60194 7.12659 4.37503 -0.078548 0.044003 -0.018461 20.46775 7.54145 3.98104 -0.008171 0.004338 0.082277 15.57967 5.13423 3.41597 0.012448 -0.004839 -0.016905 10.73132 10.70656 5.39590 -0.028753 0.034334 0.027449 10.56283 12.39514 5.92541 0.007250 -0.060869 0.013132 11.62410 12.39176 8.83448 0.029273 -0.000253 -0.012986 10.64117 8.41548 7.62136 0.000121 -0.022938 -0.002406 10.42891 8.91002 9.31652 -0.006282 -0.024455 0.022255 11.99000 9.16242 8.51170 0.013086 0.006146 0.008961 14.81902 10.14590 5.85758 0.060936 -0.085428 -0.006462 13.45485 9.48977 4.95259 -0.077425 -0.003443 -0.025829 13.54063 9.26944 6.71420 -0.091817 -0.023767 0.047855 14.19240 12.58675 7.69546 0.011004 -0.058400 -0.013031 14.17345 12.63483 4.63492 -0.024628 -0.065143 -0.014634 7.12271 11.83340 9.55725 -0.013802 -0.010135 -0.001430 6.30611 11.51065 7.27882 -0.015519 -0.010445 0.007117 5.71191 7.75905 10.69356 0.002025 0.003278 -0.003985 6.85878 9.80463 11.46962 0.003144 0.000897 -0.020744 7.89798 7.29974 7.82790 -0.013310 0.014198 0.008312 5.47125 7.14112 8.14000 -0.006340 0.010152 -0.001466 7.22839 8.74989 5.54481 -0.010612 -0.008041 0.007594 5.57915 8.92555 5.75234 -0.003103 0.003556 -0.003335 4.37540 10.99312 11.00539 0.005121 -0.007409 0.000476 3.55818 9.72472 10.27905 -0.002419 -0.002785 0.001757 19.74678 12.08104 5.52914 0.034454 0.022753 -0.016669 18.68664 12.44601 4.15766 0.048846 0.008815 -0.015261 16.13781 13.00406 5.68979 -0.023489 -0.054076 -0.001606 18.69610 10.00133 7.60790 0.006901 -0.002033 -0.006760 16.94475 9.83892 7.84060 -0.027657 -0.002585 -0.013268 17.75881 11.35056 8.29431 0.006954 0.011817 0.017867 18.90762 15.59621 7.84372 0.010739 -0.008710 0.004850 20.13466 14.31145 7.71327 0.022913 0.005490 0.036922 18.49593 13.92821 8.28643 0.007259 0.002747 -0.022268 16.56079 15.42032 5.59274 0.036247 0.010961 -0.006109 19.89483 15.90892 5.13767 0.026276 0.040210 -0.012522 15.80053 8.64540 3.29526 -0.009246 0.017274 0.007946 18.10468 9.00579 2.56559 -0.000407 0.016506 0.011401 16.89206 4.98191 5.64002 -0.013014 0.001634 -0.007437 15.18876 6.75598 5.37107 -0.021757 -0.010278 -0.004783 19.51907 6.73689 6.21311 0.004183 0.004253 0.010656 19.35587 5.18829 4.32771 -0.023522 0.012866 0.009461 20.87434 8.35300 4.43667 -0.025833 -0.026577 -0.023815 20.56074 7.59680 2.97154 -0.003807 0.005229 -0.002291 14.90882 5.59381 2.80500 -0.025275 0.006441 -0.019953 16.10143 4.42213 2.91026 0.005768 -0.011736 -0.008887 ----------------------------------------------------------------------------------- total drift: -0.023160 -0.022752 0.007664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.5292215645 eV energy without entropy= -383.5944831308 energy(sigma->0) = -383.55097542 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.497 0.013 2.181 2 0.672 1.506 0.017 2.195 3 0.673 1.511 0.017 2.202 4 0.671 1.495 0.013 2.180 5 0.672 1.506 0.017 2.195 6 0.671 1.506 0.017 2.194 7 0.667 0.960 0.334 1.961 8 0.673 0.959 0.313 1.945 9 0.674 0.967 0.276 1.917 10 0.679 0.981 0.235 1.896 11 0.680 0.980 0.235 1.895 12 0.664 0.959 0.337 1.960 13 0.673 0.959 0.317 1.949 14 0.671 0.963 0.276 1.910 15 0.678 0.982 0.236 1.896 16 0.678 0.979 0.240 1.897 17 1.244 2.950 0.011 4.204 18 1.233 2.981 0.004 4.219 19 1.244 2.944 0.010 4.198 20 1.248 2.939 0.011 4.197 21 1.245 2.952 0.010 4.207 22 1.230 2.988 0.004 4.221 23 1.238 2.964 0.009 4.211 24 1.245 2.945 0.011 4.201 25 0.977 2.186 0.006 3.169 26 0.962 2.238 0.014 3.214 27 0.965 2.228 0.014 3.207 28 0.974 2.195 0.006 3.175 29 0.958 2.250 0.014 3.222 30 0.963 2.233 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.150 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.164 36 0.162 0.002 0.000 0.164 37 0.164 0.002 0.000 0.166 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.165 40 0.154 0.006 0.000 0.161 41 0.153 0.006 0.000 0.159 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.151 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.144 0.006 0.000 0.150 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.166 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.09 55.81 3.04 91.94 total amount of memory used by VASP MPI-rank0 1508455. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7977. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 331.887 User time (sec): 324.853 System time (sec): 7.034 Elapsed time (sec): 331.987 Maximum memory used (kb): 2952900. Average memory used (kb): N/A Minor page faults: 302539 Major page faults: 0 Voluntary context switches: 4116