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 10:35:22 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.271 0.395 0.284- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.654 0.642 0.482- 52 1.10 53 1.12 12 1.87 13 1.88 5 0.562 0.580 0.518- 57 1.10 56 1.11 55 1.13 12 1.85 6 0.593 0.776 0.479- 59 1.10 60 1.10 58 1.11 13 1.91 7 0.272 0.489 0.289- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.361 0.538 0.364- 42 1.47 43 1.50 18 1.63 25 1.74 10 0.444 0.471 0.343- 44 1.48 45 1.55 27 1.72 25 1.73 11 0.377 0.420 0.489- 46 1.49 47 1.50 26 1.74 25 1.75 12 0.612 0.578 0.445- 22 1.64 21 1.65 5 1.85 4 1.87 13 0.643 0.728 0.435- 23 1.68 24 1.68 4 1.88 6 1.91 14 0.635 0.422 0.430- 63 1.49 64 1.49 22 1.65 28 1.75 15 0.567 0.322 0.359- 66 1.47 65 1.49 30 1.74 28 1.79 16 0.563 0.367 0.555- 68 1.49 67 1.51 29 1.71 28 1.76 17 0.284 0.518 0.189- 33 0.98 7 1.66 18 0.309 0.514 0.362- 9 1.63 7 1.65 19 0.196 0.563 0.157- 40 0.97 8 1.68 20 0.136 0.595 0.280- 41 0.97 8 1.67 21 0.594 0.588 0.342- 54 0.98 12 1.65 22 0.631 0.502 0.459- 12 1.64 14 1.65 23 0.638 0.716 0.325- 61 0.97 13 1.68 24 0.688 0.776 0.448- 62 0.98 13 1.68 25 0.393 0.471 0.400- 10 1.73 9 1.74 11 1.75 26 0.349 0.459 0.576- 49 1.02 48 1.02 11 1.74 27 0.450 0.555 0.322- 50 1.01 51 1.08 10 1.72 28 0.588 0.373 0.449- 14 1.75 16 1.76 15 1.79 29 0.598 0.386 0.642- 70 1.03 69 1.03 16 1.71 30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.74 31 0.207 0.498 0.389- 1 1.10 32 0.227 0.577 0.354- 1 1.10 33 0.260 0.542 0.160- 17 0.98 34 0.265 0.372 0.350- 2 1.10 35 0.302 0.376 0.257- 2 1.10 36 0.244 0.379 0.239- 2 1.10 37 0.114 0.462 0.182- 3 1.10 38 0.125 0.438 0.294- 3 1.10 39 0.162 0.414 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.108 0.581 0.306- 20 0.97 42 0.377 0.558 0.274- 9 1.47 43 0.363 0.596 0.427- 9 1.50 44 0.477 0.440 0.402- 10 1.48 45 0.446 0.431 0.255- 10 1.55 46 0.345 0.368 0.455- 11 1.49 47 0.417 0.388 0.529- 11 1.50 48 0.317 0.476 0.566- 26 1.02 49 0.364 0.490 0.620- 26 1.02 50 0.482 0.565 0.314- 27 1.01 51 0.434 0.588 0.369- 27 1.08 52 0.646 0.644 0.554- 4 1.10 53 0.690 0.633 0.475- 4 1.12 54 0.608 0.623 0.307- 21 0.98 55 0.569 0.591 0.591- 5 1.13 56 0.548 0.530 0.508- 5 1.11 57 0.538 0.617 0.493- 5 1.10 58 0.591 0.826 0.451- 6 1.11 59 0.594 0.782 0.552- 6 1.10 60 0.560 0.752 0.465- 6 1.10 61 0.643 0.753 0.285- 23 0.97 62 0.688 0.807 0.499- 24 0.98 63 0.644 0.416 0.333- 14 1.49 64 0.673 0.399 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.47 67 0.526 0.416 0.565- 16 1.51 68 0.546 0.298 0.566- 16 1.49 69 0.604 0.435 0.658- 29 1.03 70 0.626 0.358 0.656- 29 1.03 71 0.626 0.270 0.276- 30 1.02 72 0.611 0.220 0.360- 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) 0.217939230 0.526224910 0.330105520 0.270586430 0.395429270 0.284002780 0.140316080 0.454972110 0.231985290 0.653733530 0.642040280 0.481977260 0.562298060 0.580451240 0.518252840 0.592514110 0.775579100 0.479456980 0.271601160 0.488901950 0.288858850 0.171487110 0.534753830 0.250179120 0.360807770 0.538215130 0.363552120 0.443595030 0.471028970 0.342711240 0.376863420 0.420010830 0.488501290 0.611908370 0.578166870 0.445190290 0.642842180 0.727920650 0.435183800 0.634562940 0.422434640 0.429971340 0.567199150 0.322326490 0.358962070 0.563207350 0.366691230 0.555257810 0.284185050 0.518144120 0.188660750 0.309036860 0.513761470 0.362184190 0.195998250 0.562645100 0.156918770 0.135669940 0.594727700 0.279799350 0.593958250 0.587907890 0.342096650 0.630940290 0.501728390 0.458576410 0.637754610 0.715650850 0.325038750 0.688138660 0.776125580 0.448226180 0.393256710 0.471144310 0.399619570 0.348811920 0.458555420 0.575666510 0.449511490 0.555096850 0.321846280 0.587577910 0.372652710 0.448915880 0.598212490 0.385814700 0.641656000 0.602134280 0.259236470 0.321187010 0.207094860 0.498023110 0.389478160 0.226841520 0.576807390 0.353764000 0.259653410 0.542146250 0.159652060 0.265206210 0.372186650 0.349663270 0.302264520 0.376188240 0.257136130 0.243845420 0.378632770 0.238797010 0.113762060 0.461560280 0.182309430 0.124659700 0.438156360 0.294430830 0.162044490 0.414257750 0.208811530 0.177226050 0.584434310 0.113241740 0.107707450 0.580551120 0.305520380 0.376552650 0.558342620 0.274458220 0.363486790 0.596258040 0.427172050 0.477054940 0.440312510 0.402201910 0.446377730 0.430612550 0.254973160 0.345167790 0.368199750 0.455296110 0.417026170 0.387823900 0.529104610 0.317143250 0.475675110 0.565573490 0.364006240 0.489948400 0.619707600 0.482258060 0.565343910 0.313607380 0.434139720 0.588480120 0.369480560 0.645955560 0.644225560 0.553798670 0.690427780 0.632987140 0.475414580 0.607815580 0.623244540 0.306766780 0.569181970 0.590753230 0.591326520 0.548309850 0.529858900 0.508186400 0.538354130 0.617159130 0.492706040 0.591236120 0.826436610 0.450511880 0.594431370 0.782119630 0.552399070 0.559881540 0.752459670 0.465168480 0.643165140 0.752913430 0.284728970 0.687600900 0.807034040 0.498734710 0.644043610 0.416422460 0.332924520 0.673163640 0.399215260 0.484636010 0.525851260 0.289553810 0.392676460 0.559510020 0.364906360 0.280255140 0.525534320 0.416088970 0.564926850 0.545595560 0.297547460 0.566162760 0.604070610 0.434913280 0.657858350 0.625881130 0.357606810 0.655791470 0.626383950 0.269790770 0.276006150 0.611116240 0.219785820 0.359907280 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) 0.21793923 0.52622491 0.33010552 0.27058643 0.39542927 0.28400278 0.14031608 0.45497211 0.23198529 0.65373353 0.64204028 0.48197726 0.56229806 0.58045124 0.51825284 0.59251411 0.77557910 0.47945698 0.27160116 0.48890195 0.28885885 0.17148711 0.53475383 0.25017912 0.36080777 0.53821513 0.36355212 0.44359503 0.47102897 0.34271124 0.37686342 0.42001083 0.48850129 0.61190837 0.57816687 0.44519029 0.64284218 0.72792065 0.43518380 0.63456294 0.42243464 0.42997134 0.56719915 0.32232649 0.35896207 0.56320735 0.36669123 0.55525781 0.28418505 0.51814412 0.18866075 0.30903686 0.51376147 0.36218419 0.19599825 0.56264510 0.15691877 0.13566994 0.59472770 0.27979935 0.59395825 0.58790789 0.34209665 0.63094029 0.50172839 0.45857641 0.63775461 0.71565085 0.32503875 0.68813866 0.77612558 0.44822618 0.39325671 0.47114431 0.39961957 0.34881192 0.45855542 0.57566651 0.44951149 0.55509685 0.32184628 0.58757791 0.37265271 0.44891588 0.59821249 0.38581470 0.64165600 0.60213428 0.25923647 0.32118701 0.20709486 0.49802311 0.38947816 0.22684152 0.57680739 0.35376400 0.25965341 0.54214625 0.15965206 0.26520621 0.37218665 0.34966327 0.30226452 0.37618824 0.25713613 0.24384542 0.37863277 0.23879701 0.11376206 0.46156028 0.18230943 0.12465970 0.43815636 0.29443083 0.16204449 0.41425775 0.20881153 0.17722605 0.58443431 0.11324174 0.10770745 0.58055112 0.30552038 0.37655265 0.55834262 0.27445822 0.36348679 0.59625804 0.42717205 0.47705494 0.44031251 0.40220191 0.44637773 0.43061255 0.25497316 0.34516779 0.36819975 0.45529611 0.41702617 0.38782390 0.52910461 0.31714325 0.47567511 0.56557349 0.36400624 0.48994840 0.61970760 0.48225806 0.56534391 0.31360738 0.43413972 0.58848012 0.36948056 0.64595556 0.64422556 0.55379867 0.69042778 0.63298714 0.47541458 0.60781558 0.62324454 0.30676678 0.56918197 0.59075323 0.59132652 0.54830985 0.52985890 0.50818640 0.53835413 0.61715913 0.49270604 0.59123612 0.82643661 0.45051188 0.59443137 0.78211963 0.55239907 0.55988154 0.75245967 0.46516848 0.64316514 0.75291343 0.28472897 0.68760090 0.80703404 0.49873471 0.64404361 0.41642246 0.33292452 0.67316364 0.39921526 0.48463601 0.52585126 0.28955381 0.39267646 0.55951002 0.36490636 0.28025514 0.52553432 0.41608897 0.56492685 0.54559556 0.29754746 0.56616276 0.60407061 0.43491328 0.65785835 0.62588113 0.35760681 0.65579147 0.62638395 0.26979077 0.27600615 0.61111624 0.21978582 0.35990728 position of ions in cartesian coordinates (Angst): 6.53817690 10.52449820 4.95158280 8.11759290 7.90858540 4.26004170 4.20948240 9.09944220 3.47977935 19.61200590 12.84080560 7.22965890 16.86894180 11.60902480 7.77379260 17.77542330 15.51158200 7.19185470 8.14803480 9.77803900 4.33288275 5.14461330 10.69507660 3.75268680 10.82423310 10.76430260 5.45328180 13.30785090 9.42057940 5.14066860 11.30590260 8.40021660 7.32751935 18.35725110 11.56333740 6.67785435 19.28526540 14.55841300 6.52775700 19.03688820 8.44869280 6.44957010 17.01597450 6.44652980 5.38443105 16.89622050 7.33382460 8.32886715 8.52555150 10.36288240 2.82991125 9.27110580 10.27522940 5.43276285 5.87994750 11.25290200 2.35378155 4.07009820 11.89455400 4.19699025 17.81874750 11.75815780 5.13144975 18.92820870 10.03456780 6.87864615 19.13263830 14.31301700 4.87558125 20.64415980 15.52251160 6.72339270 11.79770130 9.42288620 5.99429355 10.46435760 9.17110840 8.63499765 13.48534470 11.10193700 4.82769420 17.62733730 7.45305420 6.73373820 17.94637470 7.71629400 9.62484000 18.06402840 5.18472940 4.81780515 6.21284580 9.96046220 5.84217240 6.80524560 11.53614780 5.30646000 7.78960230 10.84292500 2.39478090 7.95618630 7.44373300 5.24494905 9.06793560 7.52376480 3.85704195 7.31536260 7.57265540 3.58195515 3.41286180 9.23120560 2.73464145 3.73979100 8.76312720 4.41646245 4.86133470 8.28515500 3.13217295 5.31678150 11.68868620 1.69862610 3.23122350 11.61102240 4.58280570 11.29657950 11.16685240 4.11687330 10.90460370 11.92516080 6.40758075 14.31164820 8.80625020 6.03302865 13.39133190 8.61225100 3.82459740 10.35503370 7.36399500 6.82944165 12.51078510 7.75647800 7.93656915 9.51429750 9.51350220 8.48360235 10.92018720 9.79896800 9.29561400 14.46774180 11.30687820 4.70411070 13.02419160 11.76960240 5.54220840 19.37866680 12.88451120 8.30698005 20.71283340 12.65974280 7.13121870 18.23446740 12.46489080 4.60150170 17.07545910 11.81506460 8.86989780 16.44929550 10.59717800 7.62279600 16.15062390 12.34318260 7.39059060 17.73708360 16.52873220 6.75767820 17.83294110 15.64239260 8.28598605 16.79644620 15.04919340 6.97752720 19.29495420 15.05826860 4.27093455 20.62802700 16.14068080 7.48102065 19.32130830 8.32844920 4.99386780 20.19490920 7.98430520 7.26954015 15.77553780 5.79107620 5.89014690 16.78530060 7.29812720 4.20382710 15.76602960 8.32177940 8.47390275 16.36786680 5.95094920 8.49244140 18.12211830 8.69826560 9.86787525 18.77643390 7.15213620 9.83687205 18.79151850 5.39581540 4.14009225 18.33348720 4.39571640 5.39860920 -------------------------------------------------------------------------------------------------------- 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 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2387 Maximum index for augmentation-charges 1418 (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 : 330 total energy-change (2. order) : 0.1444226E+04 (-0.4421253E+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 = 14753.69373544 -Hartree energ DENC = -20274.94098509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88729626 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02577636 eigenvalues EBANDS = -1104.28934259 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1444.22643256 eV energy without entropy = 1444.20065620 energy(sigma->0) = 1444.21784044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1208781E+04 (-0.1131760E+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 = 14753.69373544 -Hartree energ DENC = -20274.94098509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88729626 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02790269 eigenvalues EBANDS = -2313.07291475 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 235.44498674 eV energy without entropy = 235.41708404 energy(sigma->0) = 235.43568584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.6019164E+03 (-0.5982494E+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 = 14753.69373544 -Hartree energ DENC = -20274.94098509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88729626 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01845640 eigenvalues EBANDS = -2914.97983098 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -366.47137579 eV energy without entropy = -366.48983219 energy(sigma->0) = -366.47752792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6563046E+02 (-0.6537433E+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 = 14753.69373544 -Hartree energ DENC = -20274.94098509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88729626 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01324828 eigenvalues EBANDS = -2980.60508689 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.10183981 eV energy without entropy = -432.11508809 energy(sigma->0) = -432.10625591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1420482E+01 (-0.1418262E+01) number of electron 183.9999869 magnetization augmentation part 8.2745497 magnetization Broyden mixing: rms(total) = 0.42585E+01 rms(broyden)= 0.42560E+01 rms(prec ) = 0.44185E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -20274.94098509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.88729626 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01320584 eigenvalues EBANDS = -2982.02552662 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.52232198 eV energy without entropy = -433.53552782 energy(sigma->0) = -433.52672393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4564405E+02 (-0.1513239E+02) number of electron 183.9999894 magnetization augmentation part 6.3584812 magnetization Broyden mixing: rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01 rms(prec ) = 0.21197E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 1.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -20703.26929946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.10886911 PAW double counting = 10114.75002068 -9969.24398976 entropy T*S EENTRO = 0.04865826 eigenvalues EBANDS = -2528.20796957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -387.87826970 eV energy without entropy = -387.92692796 energy(sigma->0) = -387.89448912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3374029E+01 (-0.1311373E+01) number of electron 183.9999896 magnetization augmentation part 6.0804549 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2814 1.2814 1.2814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -20842.84586230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.08653093 PAW double counting = 14965.53078494 -14820.70259658 entropy T*S EENTRO = 0.03044889 eigenvalues EBANDS = -2392.53898728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.50424035 eV energy without entropy = -384.53468925 energy(sigma->0) = -384.51438998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1452361E+01 (-0.2423029E+00) number of electron 183.9999894 magnetization augmentation part 6.1702657 magnetization Broyden mixing: rms(total) = 0.43171E+00 rms(broyden)= 0.43165E+00 rms(prec ) = 0.45043E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2669 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -20917.41327075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.10845085 PAW double counting = 17195.81825238 -17051.20661949 entropy T*S EENTRO = 0.02413971 eigenvalues EBANDS = -2320.31827312 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.05187940 eV energy without entropy = -383.07601910 energy(sigma->0) = -383.05992596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5596465E+00 (-0.8847984E-01) number of electron 183.9999894 magnetization augmentation part 6.1410619 magnetization Broyden mixing: rms(total) = 0.12843E+00 rms(broyden)= 0.12829E+00 rms(prec ) = 0.14773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3338 2.2715 1.1610 0.9513 0.9513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21000.13561689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.24452522 PAW double counting = 18877.37900370 -18733.06278404 entropy T*S EENTRO = 0.02989764 eigenvalues EBANDS = -2240.88269954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.49223288 eV energy without entropy = -382.52213052 energy(sigma->0) = -382.50219876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5555262E-01 (-0.4558706E-01) number of electron 183.9999895 magnetization augmentation part 6.1384614 magnetization Broyden mixing: rms(total) = 0.79024E-01 rms(broyden)= 0.78885E-01 rms(prec ) = 0.95966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2437 2.2685 1.2885 1.0011 1.0011 0.6595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21017.90273434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.67598859 PAW double counting = 18925.11056597 -18780.75759779 entropy T*S EENTRO = 0.03788597 eigenvalues EBANDS = -2223.53622969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.43668026 eV energy without entropy = -382.47456623 energy(sigma->0) = -382.44930891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3212889E-01 (-0.3318700E-02) number of electron 183.9999895 magnetization augmentation part 6.1330847 magnetization Broyden mixing: rms(total) = 0.63771E-01 rms(broyden)= 0.63746E-01 rms(prec ) = 0.79819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 2.0638 1.9279 0.9038 0.9038 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21031.78565732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97816796 PAW double counting = 18950.59335966 -18806.20564286 entropy T*S EENTRO = 0.04691736 eigenvalues EBANDS = -2209.96713720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40455137 eV energy without entropy = -382.45146873 energy(sigma->0) = -382.42019049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.1046391E-01 (-0.3346942E-01) number of electron 183.9999895 magnetization augmentation part 6.1249124 magnetization Broyden mixing: rms(total) = 0.84472E-01 rms(broyden)= 0.84288E-01 rms(prec ) = 0.96856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 2.3359 2.3359 1.1320 1.1320 0.8885 0.6283 0.6283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21052.88090117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.33846536 PAW double counting = 18934.22785400 -18789.77996993 entropy T*S EENTRO = 0.03411928 eigenvalues EBANDS = -2189.26909603 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39408745 eV energy without entropy = -382.42820673 energy(sigma->0) = -382.40546055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2733533E-01 (-0.2258763E-02) number of electron 183.9999895 magnetization augmentation part 6.1276434 magnetization Broyden mixing: rms(total) = 0.50295E-01 rms(broyden)= 0.50285E-01 rms(prec ) = 0.59992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 2.5423 2.5423 1.1225 1.1225 0.9058 0.9058 0.6778 0.6778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21065.65562175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52872047 PAW double counting = 18922.29857253 -18777.81252658 entropy T*S EENTRO = 0.04640431 eigenvalues EBANDS = -2176.70774215 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36675212 eV energy without entropy = -382.41315643 energy(sigma->0) = -382.38222022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1770497E-02 (-0.4947722E-02) number of electron 183.9999895 magnetization augmentation part 6.1285169 magnetization Broyden mixing: rms(total) = 0.32780E-01 rms(broyden)= 0.32552E-01 rms(prec ) = 0.40777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 2.6186 2.6186 1.1043 1.1043 0.9240 0.9240 0.8184 0.6573 0.6573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21077.01012890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.69705578 PAW double counting = 18916.38110989 -18771.88115571 entropy T*S EENTRO = 0.05452554 eigenvalues EBANDS = -2165.54182925 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36498162 eV energy without entropy = -382.41950716 energy(sigma->0) = -382.38315680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3649369E-02 (-0.1203335E-02) number of electron 183.9999895 magnetization augmentation part 6.1255728 magnetization Broyden mixing: rms(total) = 0.28589E-01 rms(broyden)= 0.28498E-01 rms(prec ) = 0.35153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 2.7411 2.7411 1.2701 1.2701 1.0002 1.0002 0.9485 0.6580 0.6580 0.4564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21082.46151472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74723302 PAW double counting = 18905.52513231 -18761.01687639 entropy T*S EENTRO = 0.05098707 eigenvalues EBANDS = -2160.14903332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.36863099 eV energy without entropy = -382.41961806 energy(sigma->0) = -382.38562668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7455067E-02 (-0.3976404E-03) number of electron 183.9999895 magnetization augmentation part 6.1245262 magnetization Broyden mixing: rms(total) = 0.29162E-01 rms(broyden)= 0.29108E-01 rms(prec ) = 0.33593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 2.7203 2.7203 1.2089 1.2089 0.9475 0.9475 0.8034 0.8034 0.6265 0.6265 0.4575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21091.68464363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.83637424 PAW double counting = 18893.70086257 -18749.18512534 entropy T*S EENTRO = 0.04832938 eigenvalues EBANDS = -2151.02732431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37608606 eV energy without entropy = -382.42441544 energy(sigma->0) = -382.39219585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9153074E-04 (-0.1915604E-03) number of electron 183.9999895 magnetization augmentation part 6.1254919 magnetization Broyden mixing: rms(total) = 0.12435E-01 rms(broyden)= 0.12366E-01 rms(prec ) = 0.17294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2438 3.5004 2.5394 1.4344 1.4344 1.0813 1.0813 0.7834 0.7834 0.6484 0.6484 0.6369 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21092.40860646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.84575345 PAW double counting = 18894.60343817 -18750.08854121 entropy T*S EENTRO = 0.05144193 eigenvalues EBANDS = -2150.31510449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.37617759 eV energy without entropy = -382.42761952 energy(sigma->0) = -382.39332490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8908152E-02 (-0.2801617E-03) number of electron 183.9999895 magnetization augmentation part 6.1244614 magnetization Broyden mixing: rms(total) = 0.14993E-01 rms(broyden)= 0.14982E-01 rms(prec ) = 0.17530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2921 4.1358 2.4690 1.8784 1.1196 1.1196 1.0785 1.0785 0.8788 0.8788 0.6321 0.6321 0.5597 0.3360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21100.78364703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.91136036 PAW double counting = 18885.24086092 -18740.72022362 entropy T*S EENTRO = 0.05029154 eigenvalues EBANDS = -2142.01916895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.38508574 eV energy without entropy = -382.43537728 energy(sigma->0) = -382.40184959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6805496E-02 (-0.1612215E-03) number of electron 183.9999895 magnetization augmentation part 6.1247104 magnetization Broyden mixing: rms(total) = 0.69868E-02 rms(broyden)= 0.69738E-02 rms(prec ) = 0.89258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3244 4.5545 2.5079 1.8866 1.4417 1.0827 1.0827 1.0373 1.0373 0.8840 0.8840 0.6320 0.6320 0.5407 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21105.18010571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93565939 PAW double counting = 18882.56615285 -18738.04358056 entropy T*S EENTRO = 0.05029308 eigenvalues EBANDS = -2137.65575132 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39189124 eV energy without entropy = -382.44218432 energy(sigma->0) = -382.40865560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8083582E-02 (-0.6944129E-04) number of electron 183.9999895 magnetization augmentation part 6.1247628 magnetization Broyden mixing: rms(total) = 0.50023E-02 rms(broyden)= 0.49966E-02 rms(prec ) = 0.62721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 5.6445 2.5600 2.3865 1.5203 1.2101 1.2101 0.6332 0.6332 1.0625 1.0625 0.8831 0.8831 0.7853 0.5512 0.3374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21107.96402269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93941176 PAW double counting = 18881.78017627 -18737.25690999 entropy T*S EENTRO = 0.05072069 eigenvalues EBANDS = -2134.88479190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.39997482 eV energy without entropy = -382.45069551 energy(sigma->0) = -382.41688172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6811954E-02 (-0.5703245E-04) number of electron 183.9999895 magnetization augmentation part 6.1241143 magnetization Broyden mixing: rms(total) = 0.58155E-02 rms(broyden)= 0.58039E-02 rms(prec ) = 0.67280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 6.2846 2.8880 2.3662 1.5381 1.3648 1.3648 0.6344 0.6344 0.9602 0.9602 0.9670 0.9670 0.8722 0.8722 0.5555 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21110.39094180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94264308 PAW double counting = 18882.91970358 -18738.39583341 entropy T*S EENTRO = 0.04994492 eigenvalues EBANDS = -2132.46774418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.40678677 eV energy without entropy = -382.45673169 energy(sigma->0) = -382.42343508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3719089E-02 (-0.2305584E-04) number of electron 183.9999895 magnetization augmentation part 6.1244761 magnetization Broyden mixing: rms(total) = 0.20854E-02 rms(broyden)= 0.20619E-02 rms(prec ) = 0.25836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 6.6425 2.9243 2.3900 1.6383 1.6383 1.2884 0.6344 0.6344 1.0007 1.0007 0.9739 0.9739 0.9815 0.9815 0.6736 0.5628 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21111.17340878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93812217 PAW double counting = 18883.95301569 -18739.42903291 entropy T*S EENTRO = 0.05078222 eigenvalues EBANDS = -2131.68542529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41050586 eV energy without entropy = -382.46128808 energy(sigma->0) = -382.42743327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2359148E-02 (-0.1108393E-04) number of electron 183.9999895 magnetization augmentation part 6.1244230 magnetization Broyden mixing: rms(total) = 0.16414E-02 rms(broyden)= 0.16396E-02 rms(prec ) = 0.20191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 7.0286 3.3358 2.2934 1.9222 1.9222 1.1697 1.1033 1.1033 1.0002 1.0002 0.6342 0.6342 0.8959 0.8959 0.7594 0.7594 0.5587 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21111.58878434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93621051 PAW double counting = 18885.04617201 -18740.52188743 entropy T*S EENTRO = 0.05058237 eigenvalues EBANDS = -2131.27059917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41286501 eV energy without entropy = -382.46344738 energy(sigma->0) = -382.42972580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1968683E-02 (-0.1040512E-04) number of electron 183.9999895 magnetization augmentation part 6.1245016 magnetization Broyden mixing: rms(total) = 0.18804E-02 rms(broyden)= 0.18747E-02 rms(prec ) = 0.21934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5605 7.5001 3.6268 2.2668 2.2668 1.5867 1.5867 1.2266 1.2266 0.9993 0.9993 0.6342 0.6342 0.8866 0.8866 0.8984 0.8984 0.6235 0.5634 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21111.83352259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93251266 PAW double counting = 18886.35964118 -18741.83561671 entropy T*S EENTRO = 0.05091475 eigenvalues EBANDS = -2131.02420403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41483369 eV energy without entropy = -382.46574844 energy(sigma->0) = -382.43180528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9583567E-03 (-0.4306708E-05) number of electron 183.9999895 magnetization augmentation part 6.1243791 magnetization Broyden mixing: rms(total) = 0.78493E-03 rms(broyden)= 0.77978E-03 rms(prec ) = 0.94369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5897 7.7546 4.1517 2.3018 2.3018 1.7305 1.7305 0.6342 0.6342 1.0171 1.0171 1.1841 1.1841 0.8766 0.8766 0.9991 0.9991 0.8785 0.6214 0.5635 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21111.96887138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93099664 PAW double counting = 18886.75629768 -18742.23218190 entropy T*S EENTRO = 0.05073022 eigenvalues EBANDS = -2130.88820435 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41579205 eV energy without entropy = -382.46652227 energy(sigma->0) = -382.43270212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7076598E-03 (-0.2486481E-05) number of electron 183.9999895 magnetization augmentation part 6.1243622 magnetization Broyden mixing: rms(total) = 0.56423E-03 rms(broyden)= 0.56418E-03 rms(prec ) = 0.68193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6586 8.2896 4.7836 2.5637 2.5637 1.7101 1.7101 1.3173 1.3173 0.6342 0.6342 1.0141 1.0141 1.0632 1.0632 0.9130 0.9130 0.9373 0.8741 0.5644 0.6126 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21112.03859252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92997846 PAW double counting = 18887.08037104 -18742.55639445 entropy T*S EENTRO = 0.05076638 eigenvalues EBANDS = -2130.81806965 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41649971 eV energy without entropy = -382.46726609 energy(sigma->0) = -382.43342183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.3482297E-03 (-0.1266307E-05) number of electron 183.9999895 magnetization augmentation part 6.1243588 magnetization Broyden mixing: rms(total) = 0.34158E-03 rms(broyden)= 0.34104E-03 rms(prec ) = 0.41093E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6692 8.3641 5.0520 2.6242 2.6242 1.9485 1.9485 1.2860 1.2860 0.6342 0.6342 1.0349 1.0349 1.0683 1.0683 0.9076 0.9076 1.0051 0.8905 0.8905 0.5643 0.6120 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21112.08326259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92945122 PAW double counting = 18886.90790152 -18742.38383129 entropy T*S EENTRO = 0.05073553 eigenvalues EBANDS = -2130.77328336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41684794 eV energy without entropy = -382.46758347 energy(sigma->0) = -382.43375978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1352486E-03 (-0.4064831E-06) number of electron 183.9999895 magnetization augmentation part 6.1243701 magnetization Broyden mixing: rms(total) = 0.33113E-03 rms(broyden)= 0.33100E-03 rms(prec ) = 0.38238E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7054 8.5178 5.4467 2.8364 2.8364 1.9307 1.6560 1.6560 1.2822 1.2822 0.6342 0.6342 0.9989 0.9989 1.1781 1.1781 0.8962 0.8962 1.0511 0.9389 0.8609 0.5644 0.6113 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21112.08876346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92927328 PAW double counting = 18886.75417725 -18742.23009594 entropy T*S EENTRO = 0.05073625 eigenvalues EBANDS = -2130.76775161 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41698319 eV energy without entropy = -382.46771944 energy(sigma->0) = -382.43389527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.8651663E-04 (-0.4592860E-06) number of electron 183.9999895 magnetization augmentation part 6.1243466 magnetization Broyden mixing: rms(total) = 0.34000E-03 rms(broyden)= 0.33811E-03 rms(prec ) = 0.38215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7302 8.6167 5.8207 3.0994 2.4227 2.3746 2.3746 1.6082 1.1905 1.1905 0.6342 0.6342 1.2296 1.2296 1.0054 1.0054 0.9031 0.9031 0.9930 0.9291 0.9291 0.9190 0.5645 0.6095 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21112.09244450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92915145 PAW double counting = 18886.61394478 -18742.08987468 entropy T*S EENTRO = 0.05065813 eigenvalues EBANDS = -2130.76394592 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41706970 eV energy without entropy = -382.46772784 energy(sigma->0) = -382.43395575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4276029E-04 (-0.2138893E-06) number of electron 183.9999895 magnetization augmentation part 6.1243359 magnetization Broyden mixing: rms(total) = 0.28329E-03 rms(broyden)= 0.28325E-03 rms(prec ) = 0.31342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7512 8.6703 6.3052 3.7802 2.7114 2.2999 1.7333 1.7333 1.2273 1.2273 1.2883 1.2883 0.6342 0.6342 0.9993 0.9993 1.1900 0.9024 0.9024 1.0020 1.0020 0.8686 0.8686 0.3378 0.5645 0.6100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21112.10039324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92926118 PAW double counting = 18886.67592268 -18742.15191830 entropy T*S EENTRO = 0.05066997 eigenvalues EBANDS = -2130.75609579 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41711246 eV energy without entropy = -382.46778244 energy(sigma->0) = -382.43400246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1462797E-04 (-0.1079227E-06) number of electron 183.9999895 magnetization augmentation part 6.1243428 magnetization Broyden mixing: rms(total) = 0.11368E-03 rms(broyden)= 0.11302E-03 rms(prec ) = 0.12515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7485 8.6660 6.4307 3.7855 2.5323 2.3226 2.3226 1.2857 1.2857 1.5357 1.5357 0.6342 0.6342 0.9968 0.9968 1.2113 1.1364 1.1364 0.9112 0.9112 0.9304 0.9304 0.9663 0.8498 0.3378 0.5645 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21112.10432181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92923034 PAW double counting = 18886.59774378 -18742.07372718 entropy T*S EENTRO = 0.05069205 eigenvalues EBANDS = -2130.75218530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41712709 eV energy without entropy = -382.46781915 energy(sigma->0) = -382.43402444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9375737E-05 (-0.6433360E-07) number of electron 183.9999895 magnetization augmentation part 6.1243428 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14753.69373544 -Hartree energ DENC = -21112.10803930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.92922797 PAW double counting = 18886.60531025 -18742.08127999 entropy T*S EENTRO = 0.05070548 eigenvalues EBANDS = -2130.74850192 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.41713647 eV energy without entropy = -382.46784195 energy(sigma->0) = -382.43403829 -------------------------------------------------------------------------------------------------------- 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 -57.5104 2 -57.4317 3 -57.9454 4 -57.7879 5 -57.4742 6 -58.0366 7 -93.0626 8 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-24.1598 2.00000 7 -23.6774 2.00000 8 -23.6208 2.00000 9 -20.7666 2.00000 10 -20.4561 2.00000 11 -20.2944 2.00000 12 -20.2732 2.00000 13 -19.4909 2.00000 14 -19.4143 2.00000 15 -17.2429 2.00000 16 -17.2301 2.00000 17 -16.7784 2.00000 18 -16.6968 2.00000 19 -16.2907 2.00000 20 -16.2670 2.00000 21 -13.6477 2.00000 22 -13.6026 2.00000 23 -13.3569 2.00000 24 -13.2676 2.00000 25 -12.8862 2.00000 26 -12.7281 2.00000 27 -12.4794 2.00000 28 -12.4613 2.00000 29 -12.3352 2.00000 30 -12.2424 2.00000 31 -11.8197 2.00000 32 -11.6352 2.00000 33 -11.4979 2.00000 34 -11.4324 2.00000 35 -11.2102 2.00000 36 -11.1474 2.00000 37 -10.5197 2.00000 38 -10.3799 2.00000 39 -10.2869 2.00000 40 -10.1756 2.00000 41 -10.0236 2.00000 42 -9.9203 2.00000 43 -9.7725 2.00000 44 -9.7404 2.00000 45 -9.6283 2.00000 46 -9.5783 2.00000 47 -9.5267 2.00000 48 -9.4378 2.00000 49 -9.3994 2.00000 50 -9.2983 2.00000 51 -9.2672 2.00000 52 -9.1270 2.00000 53 -9.1023 2.00000 54 -9.0497 2.00000 55 -8.9686 2.00000 56 -8.9552 2.00000 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-.185E+01 0.566E+01 -.407E+01 0.926E-04 -.259E-03 0.218E-03 ----------------------------------------------------------------------------------------------- 0.324E+02 -.518E+02 -.334E+02 0.441E-12 0.199E-12 -.163E-12 -.324E+02 0.518E+02 0.334E+02 -.343E-03 0.219E-02 0.983E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.53818 10.52450 4.95158 0.079511 -0.018544 0.062794 8.11759 7.90859 4.26004 -0.002148 0.019219 0.001956 4.20948 9.09944 3.47978 -0.043365 -0.002559 -0.014932 19.61201 12.84081 7.22966 0.050965 0.490011 -0.063281 16.86894 11.60902 7.77379 -0.033689 0.176427 0.683513 17.77542 15.51158 7.19185 0.139229 -0.052024 0.033896 8.14803 9.77804 4.33288 -0.258096 -0.124940 -0.102953 5.14461 10.69508 3.75269 -0.084068 0.115511 -0.012167 10.82423 10.76430 5.45328 -0.293855 -0.195802 0.212866 13.30785 9.42058 5.14067 -0.345519 -0.769028 -0.025947 11.30590 8.40022 7.32752 -0.177574 -0.059301 0.278121 18.35725 11.56334 6.67785 0.165737 -0.315146 0.142357 19.28527 14.55841 6.52776 -0.011420 0.266650 -0.071167 19.03689 8.44869 6.44957 0.020165 -0.121603 0.300313 17.01597 6.44653 5.38443 0.487317 0.021300 0.587356 16.89622 7.33382 8.32887 -0.274681 0.327006 -0.068997 8.52555 10.36288 2.82991 -0.014008 0.045801 0.104552 9.27111 10.27523 5.43276 -0.433242 -0.064750 0.045670 5.87995 11.25290 2.35378 0.019736 -0.071944 0.090468 4.07010 11.89455 4.19699 0.142623 -0.020058 -0.126341 17.81875 11.75816 5.13145 0.046788 0.035139 -0.309303 18.92821 10.03457 6.87865 0.155768 -0.227809 -0.166195 19.13264 14.31302 4.87558 0.105859 0.014759 -0.018063 20.64416 15.52251 6.72339 -0.225292 0.162008 0.280766 11.79770 9.42289 5.99429 -0.108204 -0.100619 -0.036835 10.46436 9.17111 8.63500 -0.153973 0.211793 -0.134803 13.48534 11.10194 4.82769 -0.002909 1.172036 0.998398 17.62734 7.45305 6.73374 -0.108904 -0.152847 -0.485003 17.94637 7.71629 9.62484 0.578406 0.192267 0.405159 18.06403 5.18473 4.81781 -0.138042 0.165409 0.009492 6.21285 9.96046 5.84217 -0.042840 -0.000381 -0.011960 6.80525 11.53615 5.30646 -0.043144 0.001244 -0.015670 7.78960 10.84293 2.39478 0.012100 -0.030870 0.017016 7.95619 7.44373 5.24495 0.005792 0.036637 -0.021297 9.06794 7.52376 3.85704 -0.017984 0.025565 0.018524 7.31536 7.57266 3.58196 0.038950 -0.003108 0.037362 3.41286 9.23121 2.73464 -0.062488 -0.015329 -0.056411 3.73979 8.76313 4.41646 -0.028138 -0.023752 0.034848 4.86133 8.28515 3.13217 0.047763 0.023672 -0.011717 5.31678 11.68869 1.69863 -0.074310 0.066431 -0.096980 3.23122 11.61102 4.58281 -0.169267 -0.023862 0.068049 11.29658 11.16685 4.11687 -0.348152 0.067908 -0.198360 10.90460 11.92516 6.40758 0.059966 -0.072166 -0.069492 14.31165 8.80625 6.03303 0.371511 -0.127007 0.178855 13.39133 8.61225 3.82460 -0.183997 0.495318 0.551191 10.35503 7.36400 6.82944 0.005854 -0.008882 -0.008753 12.51079 7.75648 7.93657 0.024918 0.085175 -0.178563 9.51430 9.51350 8.48360 0.041782 -0.143288 -0.080826 10.92019 9.79897 9.29561 0.198441 -0.111369 -0.083432 14.46774 11.30688 4.70411 0.505217 0.795995 -0.132960 13.02419 11.76960 5.54221 1.368161 -1.185990 -1.279329 19.37867 12.88451 8.30698 0.249478 0.109833 0.145509 20.71283 12.65974 7.13122 -0.685431 -0.147511 -0.129818 18.23447 12.46489 4.60150 0.026103 0.072107 0.087136 17.07546 11.81506 8.86990 -0.249268 -0.347920 -1.011363 16.44930 10.59718 7.62280 -0.255324 0.205247 0.380868 16.15062 12.34318 7.39059 -0.184646 0.074632 0.152657 17.73708 16.52873 6.75768 0.119291 -0.156094 -0.020940 17.83294 15.64239 8.28599 0.022393 -0.044989 -0.016979 16.79645 15.04919 6.97753 0.206035 -0.127865 -0.033806 19.29495 15.05827 4.27093 -0.025799 -0.078682 0.178581 20.62803 16.14068 7.48102 0.031737 -0.211350 -0.319412 19.32131 8.32845 4.99387 0.061230 -0.007153 -0.118075 20.19491 7.98431 7.26954 -0.003054 -0.132993 -0.095992 15.77554 5.79108 5.89015 0.002998 0.073717 0.007608 16.78530 7.29813 4.20383 -0.077820 0.161592 -0.192209 15.76603 8.32178 8.47390 0.146880 -0.157378 -0.078945 16.36787 5.95095 8.49244 0.054081 -0.069433 -0.026704 18.12212 8.69827 9.86788 -0.114586 -0.388819 -0.110609 18.77643 7.15214 9.83687 -0.298264 0.173932 -0.104233 18.79152 5.39582 4.14009 0.015518 0.032192 -0.018135 18.33349 4.39572 5.39861 -0.034804 -0.003367 0.063078 ----------------------------------------------------------------------------------- total drift: -0.006569 -0.012762 0.015684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -382.4171364683 eV energy without entropy= -382.4678419455 energy(sigma->0) = -382.43403829 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.672 1.499 0.013 2.185 2 0.671 1.502 0.017 2.191 3 0.672 1.507 0.017 2.196 4 0.670 1.480 0.013 2.163 5 0.670 1.500 0.017 2.187 6 0.670 1.489 0.017 2.176 7 0.668 0.963 0.334 1.966 8 0.673 0.963 0.320 1.956 9 0.683 0.983 0.282 1.948 10 0.684 0.986 0.240 1.911 11 0.677 0.975 0.233 1.885 12 0.669 0.972 0.345 1.986 13 0.670 0.937 0.304 1.911 14 0.672 0.959 0.271 1.902 15 0.678 0.969 0.225 1.872 16 0.679 0.980 0.240 1.899 17 1.244 2.948 0.010 4.202 18 1.239 2.979 0.006 4.223 19 1.242 2.954 0.010 4.205 20 1.246 2.944 0.011 4.200 21 1.243 2.955 0.010 4.207 22 1.235 2.978 0.005 4.217 23 1.241 2.949 0.010 4.200 24 1.247 2.933 0.010 4.190 25 0.972 2.207 0.006 3.185 26 0.965 2.225 0.014 3.204 27 0.975 2.203 0.015 3.192 28 0.974 2.178 0.006 3.157 29 0.961 2.235 0.014 3.209 30 0.963 2.233 0.014 3.209 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.161 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.164 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.162 42 0.153 0.001 0.000 0.153 43 0.151 0.001 0.000 0.152 44 0.154 0.001 0.000 0.154 45 0.145 0.001 0.000 0.146 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.151 48 0.160 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.163 0.004 0.000 0.167 51 0.146 0.003 0.000 0.149 52 0.160 0.002 0.000 0.162 53 0.154 0.002 0.000 0.157 54 0.150 0.006 0.000 0.156 55 0.155 0.002 0.000 0.157 56 0.160 0.002 0.000 0.162 57 0.163 0.002 0.000 0.165 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.164 60 0.160 0.002 0.000 0.163 61 0.153 0.006 0.000 0.159 62 0.153 0.006 0.000 0.159 63 0.153 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 0.153 0.001 0.000 0.154 67 0.150 0.001 0.000 0.151 68 0.152 0.001 0.000 0.153 69 0.158 0.004 0.000 0.162 70 0.159 0.004 0.000 0.163 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.08 55.69 3.03 91.81 total amount of memory used by VASP MPI-rank0 563011. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7979. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 702.049 User time (sec): 631.743 System time (sec): 70.306 Elapsed time (sec): 703.011 Maximum memory used (kb): 1305880. Average memory used (kb): N/A Minor page faults: 379298 Major page faults: 0 Voluntary context switches: 12670