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 00:05:56 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 0.370 0.576 0.412- 31 1.10 32 1.10 8 1.87 7 1.88 2 0.365 0.464 0.557- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.461 0.504 0.393- 37 1.07 39 1.08 38 1.09 8 1.87 4 0.621 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.87 5 0.589 0.523 0.504- 56 1.10 57 1.10 55 1.10 12 1.86 6 0.634 0.723 0.505- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.346 0.549 0.522- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.431 0.585 0.407- 20 1.68 19 1.69 3 1.87 1 1.87 9 0.241 0.552 0.557- 43 1.49 42 1.50 18 1.64 25 1.74 10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.75 11 0.222 0.406 0.516- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.555 0.389- 22 1.64 21 1.65 5 1.86 4 1.87 13 0.616 0.706 0.388- 24 1.66 23 1.69 4 1.86 6 1.87 14 0.573 0.430 0.249- 63 1.49 64 1.49 22 1.64 28 1.73 15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.640 0.326 0.317- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.359 0.606 0.598- 33 0.98 7 1.66 18 0.291 0.547 0.515- 9 1.64 7 1.65 19 0.444 0.622 0.506- 40 0.97 8 1.69 20 0.444 0.638 0.324- 41 0.98 8 1.68 21 0.531 0.593 0.383- 54 0.98 12 1.65 22 0.579 0.490 0.322- 12 1.64 14 1.64 23 0.561 0.720 0.376- 61 0.97 13 1.69 24 0.644 0.755 0.318- 62 0.97 13 1.66 25 0.221 0.474 0.591- 9 1.74 10 1.75 11 1.76 26 0.216 0.427 0.405- 48 1.02 49 1.02 11 1.72 27 0.148 0.504 0.718- 50 1.02 51 1.02 10 1.73 28 0.585 0.352 0.292- 14 1.73 16 1.75 15 1.76 29 0.681 0.372 0.266- 69 1.02 70 1.02 16 1.72 30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.72 31 0.360 0.540 0.359- 1 1.10 32 0.354 0.624 0.395- 1 1.10 33 0.389 0.624 0.589- 17 0.98 34 0.356 0.425 0.508- 2 1.10 35 0.349 0.450 0.621- 2 1.10 36 0.401 0.462 0.567- 2 1.10 37 0.497 0.514 0.390- 3 1.07 38 0.452 0.481 0.329- 3 1.09 39 0.456 0.470 0.448- 3 1.08 40 0.475 0.636 0.513- 19 0.97 41 0.476 0.640 0.312- 20 0.98 42 0.239 0.596 0.637- 9 1.50 43 0.212 0.580 0.485- 9 1.49 44 0.192 0.392 0.713- 10 1.49 45 0.230 0.494 0.764- 10 1.49 46 0.265 0.369 0.522- 11 1.49 47 0.184 0.361 0.542- 11 1.49 48 0.243 0.442 0.369- 26 1.02 49 0.188 0.450 0.383- 26 1.02 50 0.147 0.554 0.733- 27 1.02 51 0.120 0.491 0.685- 27 1.02 52 0.655 0.599 0.370- 4 1.10 53 0.621 0.618 0.278- 4 1.10 54 0.531 0.642 0.379- 21 0.98 55 0.621 0.496 0.506- 5 1.10 56 0.563 0.487 0.524- 5 1.10 57 0.590 0.563 0.553- 5 1.10 58 0.629 0.775 0.523- 6 1.10 59 0.669 0.711 0.514- 6 1.10 60 0.615 0.692 0.553- 6 1.10 61 0.550 0.766 0.373- 23 0.97 62 0.661 0.791 0.343- 24 0.97 63 0.525 0.428 0.220- 14 1.49 64 0.602 0.446 0.171- 14 1.49 65 0.561 0.245 0.376- 15 1.49 66 0.505 0.333 0.358- 15 1.49 67 0.649 0.332 0.414- 16 1.49 68 0.643 0.255 0.289- 16 1.49 69 0.694 0.413 0.296- 29 1.02 70 0.684 0.375 0.198- 29 1.02 71 0.495 0.276 0.187- 30 1.02 72 0.535 0.217 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) 0.369519890 0.575604980 0.411672210 0.365158200 0.463651500 0.557110070 0.461377760 0.504141360 0.392773390 0.621454560 0.617160100 0.351266320 0.589251580 0.522681830 0.503639050 0.633811950 0.722679310 0.504997960 0.346185710 0.548849520 0.522322800 0.431473980 0.585355510 0.407237300 0.240796100 0.551531170 0.556686980 0.198653150 0.465280550 0.698188040 0.221686120 0.405920880 0.515736200 0.579278800 0.554680780 0.388809050 0.615753750 0.705647610 0.387823370 0.572505520 0.429727300 0.248612000 0.541432270 0.295365980 0.315227260 0.639653140 0.326301680 0.316965610 0.359370400 0.605625060 0.598397420 0.291303280 0.547112450 0.515391800 0.443905310 0.621675370 0.506249660 0.443681760 0.638440940 0.324223030 0.530601870 0.592908500 0.383255220 0.579007550 0.490270100 0.321513670 0.560743250 0.720490500 0.376286440 0.643509690 0.754937090 0.318008790 0.221139290 0.473540020 0.590832080 0.215631300 0.427211020 0.405392420 0.148239270 0.504268950 0.718391570 0.585100390 0.351687180 0.291689620 0.680725460 0.372468220 0.265815020 0.517494380 0.252191140 0.228219440 0.359525120 0.539799910 0.359422440 0.353851980 0.623905880 0.394679210 0.389234080 0.624034440 0.588735110 0.356446810 0.425107250 0.507738740 0.349425240 0.449867100 0.620788340 0.401473610 0.462453820 0.566993770 0.496526790 0.513971970 0.389647150 0.452421400 0.481340450 0.329329620 0.455701940 0.469820610 0.447593000 0.474801880 0.635642010 0.512557300 0.475604160 0.639863480 0.311872100 0.239099010 0.595853660 0.636912570 0.211951680 0.579785940 0.485001880 0.191970880 0.392150690 0.712546470 0.230221460 0.494447710 0.764304560 0.264992860 0.369318750 0.521569900 0.184107270 0.361163140 0.542336150 0.242616560 0.441693220 0.369259200 0.187593560 0.450439260 0.383117160 0.147471750 0.553862310 0.733420440 0.120203440 0.490532830 0.684844920 0.654730100 0.598844090 0.370041020 0.620571620 0.617930560 0.277648210 0.531412370 0.641906660 0.378595720 0.621366280 0.496149010 0.506285570 0.563154510 0.487164870 0.523922130 0.590183910 0.563211030 0.553230700 0.628560910 0.775457930 0.523193010 0.669402020 0.711283240 0.514384050 0.614847200 0.692128750 0.552790410 0.550372980 0.766381900 0.373389760 0.661340680 0.790687750 0.343045050 0.524950390 0.427860310 0.219969910 0.601808950 0.445855870 0.171248960 0.561439700 0.244682110 0.376365030 0.504707390 0.333402160 0.358458910 0.648937070 0.332409950 0.414446960 0.643440600 0.254909310 0.288848750 0.693945970 0.413337200 0.296142840 0.683681010 0.375497530 0.198419280 0.495399590 0.275546330 0.187341770 0.534981890 0.216828680 0.194379750 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) 0.36951989 0.57560498 0.41167221 0.36515820 0.46365150 0.55711007 0.46137776 0.50414136 0.39277339 0.62145456 0.61716010 0.35126632 0.58925158 0.52268183 0.50363905 0.63381195 0.72267931 0.50499796 0.34618571 0.54884952 0.52232280 0.43147398 0.58535551 0.40723730 0.24079610 0.55153117 0.55668698 0.19865315 0.46528055 0.69818804 0.22168612 0.40592088 0.51573620 0.57927880 0.55468078 0.38880905 0.61575375 0.70564761 0.38782337 0.57250552 0.42972730 0.24861200 0.54143227 0.29536598 0.31522726 0.63965314 0.32630168 0.31696561 0.35937040 0.60562506 0.59839742 0.29130328 0.54711245 0.51539180 0.44390531 0.62167537 0.50624966 0.44368176 0.63844094 0.32422303 0.53060187 0.59290850 0.38325522 0.57900755 0.49027010 0.32151367 0.56074325 0.72049050 0.37628644 0.64350969 0.75493709 0.31800879 0.22113929 0.47354002 0.59083208 0.21563130 0.42721102 0.40539242 0.14823927 0.50426895 0.71839157 0.58510039 0.35168718 0.29168962 0.68072546 0.37246822 0.26581502 0.51749438 0.25219114 0.22821944 0.35952512 0.53979991 0.35942244 0.35385198 0.62390588 0.39467921 0.38923408 0.62403444 0.58873511 0.35644681 0.42510725 0.50773874 0.34942524 0.44986710 0.62078834 0.40147361 0.46245382 0.56699377 0.49652679 0.51397197 0.38964715 0.45242140 0.48134045 0.32932962 0.45570194 0.46982061 0.44759300 0.47480188 0.63564201 0.51255730 0.47560416 0.63986348 0.31187210 0.23909901 0.59585366 0.63691257 0.21195168 0.57978594 0.48500188 0.19197088 0.39215069 0.71254647 0.23022146 0.49444771 0.76430456 0.26499286 0.36931875 0.52156990 0.18410727 0.36116314 0.54233615 0.24261656 0.44169322 0.36925920 0.18759356 0.45043926 0.38311716 0.14747175 0.55386231 0.73342044 0.12020344 0.49053283 0.68484492 0.65473010 0.59884409 0.37004102 0.62057162 0.61793056 0.27764821 0.53141237 0.64190666 0.37859572 0.62136628 0.49614901 0.50628557 0.56315451 0.48716487 0.52392213 0.59018391 0.56321103 0.55323070 0.62856091 0.77545793 0.52319301 0.66940202 0.71128324 0.51438405 0.61484720 0.69212875 0.55279041 0.55037298 0.76638190 0.37338976 0.66134068 0.79068775 0.34304505 0.52495039 0.42786031 0.21996991 0.60180895 0.44585587 0.17124896 0.56143970 0.24468211 0.37636503 0.50470739 0.33340216 0.35845891 0.64893707 0.33240995 0.41444696 0.64344060 0.25490931 0.28884875 0.69394597 0.41333720 0.29614284 0.68368101 0.37549753 0.19841928 0.49539959 0.27554633 0.18734177 0.53498189 0.21682868 0.19437975 position of ions in cartesian coordinates (Angst): 11.08559670 11.51209960 6.17508315 10.95474600 9.27303000 8.35665105 13.84133280 10.08282720 5.89160085 18.64363680 12.34320200 5.26899480 17.67754740 10.45363660 7.55458575 19.01435850 14.45358620 7.57496940 10.38557130 10.97699040 7.83484200 12.94421940 11.70711020 6.10855950 7.22388300 11.03062340 8.35030470 5.95959450 9.30561100 10.47282060 6.65058360 8.11841760 7.73604300 17.37836400 11.09361560 5.83213575 18.47261250 14.11295220 5.81735055 17.17516560 8.59454600 3.72918000 16.24296810 5.90731960 4.72840890 19.18959420 6.52603360 4.75448415 10.78111200 12.11250120 8.97596130 8.73909840 10.94224900 7.73087700 13.31715930 12.43350740 7.59374490 13.31045280 12.76881880 4.86334545 15.91805610 11.85817000 5.74882830 17.37022650 9.80540200 4.82270505 16.82229750 14.40981000 5.64429660 19.30529070 15.09874180 4.77013185 6.63417870 9.47080040 8.86248120 6.46893900 8.54422040 6.08088630 4.44717810 10.08537900 10.77587355 17.55301170 7.03374360 4.37534430 20.42176380 7.44936440 3.98722530 15.52483140 5.04382280 3.42329160 10.78575360 10.79599820 5.39133660 10.61555940 12.47811760 5.92018815 11.67702240 12.48068880 8.83102665 10.69340430 8.50214500 7.61608110 10.48275720 8.99734200 9.31182510 12.04420830 9.24907640 8.50490655 14.89580370 10.27943940 5.84470725 13.57264200 9.62680900 4.93994430 13.67105820 9.39641220 6.71389500 14.24405640 12.71284020 7.68835950 14.26812480 12.79726960 4.67808150 7.17297030 11.91707320 9.55368855 6.35855040 11.59571880 7.27502820 5.75912640 7.84301380 10.68819705 6.90664380 9.88895420 11.46456840 7.94978580 7.38637500 7.82354850 5.52321810 7.22326280 8.13504225 7.27849680 8.83386440 5.53888800 5.62780680 9.00878520 5.74675740 4.42415250 11.07724620 11.00130660 3.60610320 9.81065660 10.27267380 19.64190300 11.97688180 5.55061530 18.61714860 12.35861120 4.16472315 15.94237110 12.83813320 5.67893580 18.64098840 9.92298020 7.59428355 16.89463530 9.74329740 7.85883195 17.70551730 11.26422060 8.29846050 18.85682730 15.50915860 7.84789515 20.08206060 14.22566480 7.71576075 18.44541600 13.84257500 8.29185615 16.51118940 15.32763800 5.60084640 19.84022040 15.81375500 5.14567575 15.74851170 8.55720620 3.29954865 18.05426850 8.91711740 2.56873440 16.84319100 4.89364220 5.64547545 15.14122170 6.66804320 5.37688365 19.46811210 6.64819900 6.21670440 19.30321800 5.09818620 4.33273125 20.81837910 8.26674400 4.44214260 20.51043030 7.50995060 2.97628920 14.86198770 5.51092660 2.81012655 16.04945670 4.33657360 2.91569625 -------------------------------------------------------------------------------------------------------- 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 1508466. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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 2393 Maximum index for augmentation-charges 4247 (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) : 0.1630764E+04 (-0.4228567E+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 = 16523.62455689 -Hartree energ DENC = -22037.27629348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50253796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03370558 eigenvalues EBANDS = -925.97032524 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1630.76413390 eV energy without entropy = 1630.73042832 energy(sigma->0) = 1630.75289871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1326213E+04 (-0.1246757E+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 = 16523.62455689 -Hartree energ DENC = -22037.27629348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50253796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01565000 eigenvalues EBANDS = -2252.13420850 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 304.55089506 eV energy without entropy = 304.56654506 energy(sigma->0) = 304.55611173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6620187E+03 (-0.6571732E+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 = 16523.62455689 -Hartree energ DENC = -22037.27629348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50253796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01837884 eigenvalues EBANDS = -2914.18698697 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -357.46785457 eV energy without entropy = -357.48623341 energy(sigma->0) = -357.47398085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7558657E+02 (-0.7530812E+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 = 16523.62455689 -Hartree energ DENC = -22037.27629348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50253796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03319296 eigenvalues EBANDS = -2989.78837493 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.05442840 eV energy without entropy = -433.08762136 energy(sigma->0) = -433.06549272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1690598E+01 (-0.1687377E+01) number of electron 184.0000049 magnetization augmentation part 8.2956249 magnetization Broyden mixing: rms(total) = 0.42668E+01 rms(broyden)= 0.42642E+01 rms(prec ) = 0.44266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22037.27629348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50253796 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03352210 eigenvalues EBANDS = -2991.47930221 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.74502654 eV energy without entropy = -434.77854865 energy(sigma->0) = -434.75620058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4600359E+02 (-0.1490646E+02) number of electron 184.0000037 magnetization augmentation part 6.4110479 magnetization Broyden mixing: rms(total) = 0.20813E+01 rms(broyden)= 0.20806E+01 rms(prec ) = 0.21193E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1537 1.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22462.23164508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.74198787 PAW double counting = 10134.20536962 -9988.72100529 entropy T*S EENTRO = 0.04367309 eigenvalues EBANDS = -2540.64608294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.74144024 eV energy without entropy = -388.78511333 energy(sigma->0) = -388.75599793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.3527085E+01 (-0.1241245E+01) number of electron 184.0000036 magnetization augmentation part 6.1163398 magnetization Broyden mixing: rms(total) = 0.10370E+01 rms(broyden)= 0.10367E+01 rms(prec ) = 0.10617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 1.2934 1.2934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22603.19957773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.95579506 PAW double counting = 15064.87920203 -14920.13937537 entropy T*S EENTRO = 0.04569927 eigenvalues EBANDS = -2403.62236059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.21435483 eV energy without entropy = -385.26005410 energy(sigma->0) = -385.22958792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1437713E+01 (-0.1868408E+00) number of electron 184.0000037 magnetization augmentation part 6.2129663 magnetization Broyden mixing: rms(total) = 0.42056E+00 rms(broyden)= 0.42048E+00 rms(prec ) = 0.43964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 2.2916 1.0801 1.0801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22676.00719405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.94798718 PAW double counting = 17303.12565824 -17158.60508158 entropy T*S EENTRO = 0.04905273 eigenvalues EBANDS = -2333.15332646 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.77664146 eV energy without entropy = -383.82569419 energy(sigma->0) = -383.79299237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5140710E+00 (-0.1409665E+00) number of electron 184.0000035 magnetization augmentation part 6.1810175 magnetization Broyden mixing: rms(total) = 0.12795E+00 rms(broyden)= 0.12771E+00 rms(prec ) = 0.14810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3036 2.3223 1.0618 1.0618 0.7687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22760.15871219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.17272242 PAW double counting = 18983.78399798 -18839.57563207 entropy T*S EENTRO = 0.03311832 eigenvalues EBANDS = -2252.38432738 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26257043 eV energy without entropy = -383.29568875 energy(sigma->0) = -383.27360987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6353225E-01 (-0.3062209E-01) number of electron 184.0000035 magnetization augmentation part 6.1755776 magnetization Broyden mixing: rms(total) = 0.13116E+00 rms(broyden)= 0.13089E+00 rms(prec ) = 0.14854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1128 2.3175 1.0618 1.0618 0.5614 0.5614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22774.67075578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.56397118 PAW double counting = 19049.72140215 -18905.48564800 entropy T*S EENTRO = 0.04524164 eigenvalues EBANDS = -2238.23951186 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19903817 eV energy without entropy = -383.24427982 energy(sigma->0) = -383.21411872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3361641E-01 (-0.1833567E-01) number of electron 184.0000036 magnetization augmentation part 6.1712945 magnetization Broyden mixing: rms(total) = 0.70330E-01 rms(broyden)= 0.69934E-01 rms(prec ) = 0.86641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 2.2210 1.5515 1.0511 1.0511 0.4869 0.4869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22779.56243174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65455442 PAW double counting = 19050.53351670 -18906.28041736 entropy T*S EENTRO = 0.04815133 eigenvalues EBANDS = -2233.42505761 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16542177 eV energy without entropy = -383.21357310 energy(sigma->0) = -383.18147221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2304341E-01 (-0.3754192E-02) number of electron 184.0000036 magnetization augmentation part 6.1721099 magnetization Broyden mixing: rms(total) = 0.67941E-01 rms(broyden)= 0.67808E-01 rms(prec ) = 0.81922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 2.0470 2.0470 1.0724 1.0724 0.6680 0.6680 0.3948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22796.76414220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93669028 PAW double counting = 19033.60354059 -18889.27813237 entropy T*S EENTRO = 0.05036084 eigenvalues EBANDS = -2216.55695798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14237835 eV energy without entropy = -383.19273919 energy(sigma->0) = -383.15916530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) : 0.1364962E-01 (-0.1191322E-01) number of electron 184.0000035 magnetization augmentation part 6.1695512 magnetization Broyden mixing: rms(total) = 0.58683E-01 rms(broyden)= 0.58288E-01 rms(prec ) = 0.70879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2128 2.4731 2.4731 1.1292 1.1292 1.0290 0.5454 0.5454 0.3780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22809.15152754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15626725 PAW double counting = 19029.70330851 -18885.35281479 entropy T*S EENTRO = 0.04961717 eigenvalues EBANDS = -2204.39984182 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12872874 eV energy without entropy = -383.17834591 energy(sigma->0) = -383.14526779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1249536E-01 (-0.9232823E-02) number of electron 184.0000036 magnetization augmentation part 6.1683934 magnetization Broyden mixing: rms(total) = 0.49907E-01 rms(broyden)= 0.49531E-01 rms(prec ) = 0.58362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2296 2.9143 2.5273 1.1051 1.1051 1.1247 0.8767 0.5219 0.5219 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22828.64684381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46782701 PAW double counting = 19016.04251358 -18871.64494822 entropy T*S EENTRO = 0.05680705 eigenvalues EBANDS = -2185.25785148 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11623338 eV energy without entropy = -383.17304043 energy(sigma->0) = -383.13516906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1355344E-02 (-0.2412523E-02) number of electron 184.0000036 magnetization augmentation part 6.1651158 magnetization Broyden mixing: rms(total) = 0.20101E-01 rms(broyden)= 0.19947E-01 rms(prec ) = 0.27041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 3.2034 2.5093 1.1480 1.1480 1.1591 0.8022 0.8022 0.5142 0.5142 0.3618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22840.36144478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.63351194 PAW double counting = 19007.68978944 -18863.28138672 entropy T*S EENTRO = 0.05861250 eigenvalues EBANDS = -2173.72022291 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11487804 eV energy without entropy = -383.17349053 energy(sigma->0) = -383.13441553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6565902E-02 (-0.6784364E-03) number of electron 184.0000036 magnetization augmentation part 6.1654669 magnetization Broyden mixing: rms(total) = 0.23948E-01 rms(broyden)= 0.23888E-01 rms(prec ) = 0.29477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1852 3.2764 2.5061 1.1853 1.1637 1.1637 0.8143 0.8143 0.7045 0.5238 0.5238 0.3617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22847.96838202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.68840084 PAW double counting = 18987.64266318 -18843.22524361 entropy T*S EENTRO = 0.06430391 eigenvalues EBANDS = -2166.18944873 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12144394 eV energy without entropy = -383.18574785 energy(sigma->0) = -383.14287858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.5872836E-02 (-0.1023397E-02) number of electron 184.0000036 magnetization augmentation part 6.1649364 magnetization Broyden mixing: rms(total) = 0.21710E-01 rms(broyden)= 0.21564E-01 rms(prec ) = 0.26243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 3.3535 2.4814 1.2241 1.2241 1.2652 1.1159 1.1159 0.7716 0.5293 0.5293 0.5155 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22853.18603890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71995730 PAW double counting = 18980.37212205 -18835.95402386 entropy T*S EENTRO = 0.06495258 eigenvalues EBANDS = -2161.01054844 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12731677 eV energy without entropy = -383.19226935 energy(sigma->0) = -383.14896763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4903021E-02 (-0.3873594E-03) number of electron 184.0000036 magnetization augmentation part 6.1646307 magnetization Broyden mixing: rms(total) = 0.12585E-01 rms(broyden)= 0.12546E-01 rms(prec ) = 0.15346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2164 3.7954 2.5040 1.5567 1.5567 1.0544 1.0213 1.0213 0.5343 0.5343 0.6653 0.6653 0.5460 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22856.80776737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.73967696 PAW double counting = 18979.55309257 -18835.13382862 entropy T*S EENTRO = 0.06543134 eigenvalues EBANDS = -2157.41508717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13221979 eV energy without entropy = -383.19765114 energy(sigma->0) = -383.15403024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.6193721E-02 (-0.3958543E-03) number of electron 184.0000036 magnetization augmentation part 6.1642380 magnetization Broyden mixing: rms(total) = 0.20776E-01 rms(broyden)= 0.20744E-01 rms(prec ) = 0.23015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2667 4.2922 2.4628 1.8736 0.9854 0.9854 1.2336 1.2336 0.9966 0.9966 0.8547 0.5255 0.5255 0.4130 0.3555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22861.21439371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75975628 PAW double counting = 18971.13281639 -18826.70862477 entropy T*S EENTRO = 0.06401104 eigenvalues EBANDS = -2153.03824124 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13841352 eV energy without entropy = -383.20242456 energy(sigma->0) = -383.15975053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.2827132E-02 (-0.7997978E-03) number of electron 184.0000036 magnetization augmentation part 6.1641243 magnetization Broyden mixing: rms(total) = 0.25831E-01 rms(broyden)= 0.25797E-01 rms(prec ) = 0.29023E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 4.6292 2.5436 2.0648 1.1174 1.1174 1.2723 1.0552 1.0552 0.8794 0.8794 0.5266 0.5266 0.5547 0.3570 0.4603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22862.76011885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77215263 PAW double counting = 18968.44296459 -18824.01703674 entropy T*S EENTRO = 0.06446303 eigenvalues EBANDS = -2151.50992780 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14124065 eV energy without entropy = -383.20570368 energy(sigma->0) = -383.16272832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5226032E-02 (-0.3093107E-03) number of electron 184.0000036 magnetization augmentation part 6.1646365 magnetization Broyden mixing: rms(total) = 0.14497E-01 rms(broyden)= 0.14435E-01 rms(prec ) = 0.16263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 5.4409 2.7166 2.3828 0.8619 0.8619 1.2722 1.0407 1.0407 1.0829 1.0829 0.7082 0.7082 0.5287 0.5287 0.3567 0.4364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22864.50363017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76857616 PAW double counting = 18967.25059197 -18822.82277390 entropy T*S EENTRO = 0.06553638 eigenvalues EBANDS = -2149.77102962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14646668 eV energy without entropy = -383.21200306 energy(sigma->0) = -383.16831214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4411892E-02 (-0.1025528E-03) number of electron 184.0000036 magnetization augmentation part 6.1638159 magnetization Broyden mixing: rms(total) = 0.73461E-02 rms(broyden)= 0.72938E-02 rms(prec ) = 0.82891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3241 5.5813 2.7976 2.4551 1.2666 1.2666 1.3374 0.8769 0.8769 1.0088 1.0088 0.7555 0.7131 0.7131 0.5278 0.5278 0.3568 0.4403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22866.62362118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.77356270 PAW double counting = 18969.70456716 -18825.27851164 entropy T*S EENTRO = 0.06461012 eigenvalues EBANDS = -2147.65774822 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15087857 eV energy without entropy = -383.21548869 energy(sigma->0) = -383.17241528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4532733E-02 (-0.1267317E-03) number of electron 184.0000036 magnetization augmentation part 6.1639862 magnetization Broyden mixing: rms(total) = 0.71003E-02 rms(broyden)= 0.70601E-02 rms(prec ) = 0.79006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 6.1685 2.9854 2.5045 1.4654 1.2098 1.2098 0.8398 0.8398 0.9333 0.9333 0.9410 0.9410 0.5276 0.5276 0.6632 0.6632 0.3568 0.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22867.09879250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76591107 PAW double counting = 18974.05492242 -18829.62884639 entropy T*S EENTRO = 0.06536891 eigenvalues EBANDS = -2147.18023730 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15541131 eV energy without entropy = -383.22078021 energy(sigma->0) = -383.17720094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3090620E-02 (-0.2375943E-04) number of electron 184.0000036 magnetization augmentation part 6.1639400 magnetization Broyden mixing: rms(total) = 0.31876E-02 rms(broyden)= 0.31822E-02 rms(prec ) = 0.36278E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 6.7002 2.9929 2.3388 1.5616 1.5616 1.1452 1.1452 0.8299 0.8299 1.0661 0.9844 0.9844 0.7321 0.7090 0.7090 0.5277 0.5277 0.3568 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22867.83391269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76389170 PAW double counting = 18976.18497874 -18831.75801179 entropy T*S EENTRO = 0.06528048 eigenvalues EBANDS = -2146.44699085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15850193 eV energy without entropy = -383.22378241 energy(sigma->0) = -383.18026209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1860350E-02 (-0.1781673E-04) number of electron 184.0000036 magnetization augmentation part 6.1638308 magnetization Broyden mixing: rms(total) = 0.36442E-02 rms(broyden)= 0.36385E-02 rms(prec ) = 0.41114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4333 7.3009 3.3656 2.2912 2.2912 1.3694 1.3036 1.1206 1.1206 0.8288 0.8288 1.0034 0.8753 0.8753 0.7963 0.7963 0.5277 0.5277 0.6444 0.3568 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.11708844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.76137687 PAW double counting = 18975.75138594 -18831.32344351 entropy T*S EENTRO = 0.06549909 eigenvalues EBANDS = -2146.16435471 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16036228 eV energy without entropy = -383.22586137 energy(sigma->0) = -383.18219531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.2408622E-02 (-0.1865735E-04) number of electron 184.0000036 magnetization augmentation part 6.1638100 magnetization Broyden mixing: rms(total) = 0.10380E-02 rms(broyden)= 0.10160E-02 rms(prec ) = 0.12322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 7.6088 3.8323 2.2937 2.2937 1.5049 1.1693 1.1693 0.8242 0.8242 1.1410 1.1410 0.9605 0.9605 0.9102 0.5277 0.5277 0.7197 0.7197 0.6622 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.38422199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75627081 PAW double counting = 18976.94516228 -18832.51712502 entropy T*S EENTRO = 0.06523569 eigenvalues EBANDS = -2145.89435515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16277090 eV energy without entropy = -383.22800659 energy(sigma->0) = -383.18451613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7057197E-03 (-0.3431779E-05) number of electron 184.0000036 magnetization augmentation part 6.1637443 magnetization Broyden mixing: rms(total) = 0.11086E-02 rms(broyden)= 0.11054E-02 rms(prec ) = 0.12551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 7.6757 3.8982 2.3571 2.3571 1.3350 1.3350 0.8270 0.8270 1.1820 1.1820 0.9903 0.9903 1.0362 0.8514 0.8514 0.5277 0.5277 0.6967 0.6967 0.6513 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.43258392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75477957 PAW double counting = 18977.16191996 -18832.73411514 entropy T*S EENTRO = 0.06522453 eigenvalues EBANDS = -2145.84496411 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16347662 eV energy without entropy = -383.22870115 energy(sigma->0) = -383.18521813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.2971740E-03 (-0.1674633E-05) number of electron 184.0000036 magnetization augmentation part 6.1637351 magnetization Broyden mixing: rms(total) = 0.74335E-03 rms(broyden)= 0.74019E-03 rms(prec ) = 0.89414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 8.1339 4.5366 2.6185 2.6185 1.8128 1.8128 0.8278 0.8278 1.1274 1.1274 1.1294 1.1294 0.9376 0.9376 0.9359 0.9359 0.5277 0.5277 0.7237 0.7237 0.6779 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.46957363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75394164 PAW double counting = 18976.76337143 -18832.33551240 entropy T*S EENTRO = 0.06524753 eigenvalues EBANDS = -2145.80751085 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16377379 eV energy without entropy = -383.22902132 energy(sigma->0) = -383.18552297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.7197336E-03 (-0.5204581E-05) number of electron 184.0000036 magnetization augmentation part 6.1637202 magnetization Broyden mixing: rms(total) = 0.96024E-03 rms(broyden)= 0.95901E-03 rms(prec ) = 0.10628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5389 8.3300 5.0978 2.6321 2.6321 1.5849 1.5849 1.1913 1.1913 0.8279 0.8279 1.2273 1.1155 1.1155 0.9122 0.9122 0.9692 0.5277 0.5277 0.8201 0.7131 0.7131 0.6803 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.53550076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75293209 PAW double counting = 18975.99306473 -18831.56514131 entropy T*S EENTRO = 0.06518965 eigenvalues EBANDS = -2145.74130042 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16449353 eV energy without entropy = -383.22968317 energy(sigma->0) = -383.18622341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8305564E-04 (-0.7878421E-06) number of electron 184.0000036 magnetization augmentation part 6.1637065 magnetization Broyden mixing: rms(total) = 0.58915E-03 rms(broyden)= 0.58698E-03 rms(prec ) = 0.65212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 8.3960 5.0456 2.6935 2.6935 1.5909 1.5909 1.2111 1.2111 0.8283 0.8283 1.1500 1.1500 0.8428 0.8428 1.0162 1.0162 0.9126 0.9126 0.5277 0.5277 0.7167 0.7167 0.6664 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.54228735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75319070 PAW double counting = 18976.04822445 -18831.62042361 entropy T*S EENTRO = 0.06517172 eigenvalues EBANDS = -2145.73471497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16457658 eV energy without entropy = -383.22974830 energy(sigma->0) = -383.18630049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4812703E-04 (-0.2578002E-06) number of electron 184.0000036 magnetization augmentation part 6.1636970 magnetization Broyden mixing: rms(total) = 0.39742E-03 rms(broyden)= 0.39695E-03 rms(prec ) = 0.44883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 8.4445 5.4632 2.9402 2.5389 2.1101 2.1101 1.3465 1.3465 0.8284 0.8284 1.1180 1.1180 1.0887 1.0887 0.9503 0.9503 1.0109 0.5277 0.5277 0.8383 0.8383 0.7198 0.7198 0.6745 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.54891390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75331100 PAW double counting = 18975.86505155 -18831.43722838 entropy T*S EENTRO = 0.06518282 eigenvalues EBANDS = -2145.72829027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16462471 eV energy without entropy = -383.22980753 energy(sigma->0) = -383.18635232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.9058140E-04 (-0.7741502E-06) number of electron 184.0000036 magnetization augmentation part 6.1637167 magnetization Broyden mixing: rms(total) = 0.32158E-03 rms(broyden)= 0.31810E-03 rms(prec ) = 0.35258E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5964 8.6608 5.7925 3.3013 2.3675 2.3238 2.3238 1.4319 1.4319 0.8284 0.8284 1.1337 1.1337 1.1299 1.1299 0.9096 0.9096 0.9773 0.8553 0.8553 0.5277 0.5277 0.8074 0.7185 0.7185 0.6780 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.54220010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75320707 PAW double counting = 18975.78425447 -18831.35641408 entropy T*S EENTRO = 0.06523983 eigenvalues EBANDS = -2145.73506497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16471529 eV energy without entropy = -383.22995512 energy(sigma->0) = -383.18646190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2855164E-04 (-0.2403807E-06) number of electron 184.0000036 magnetization augmentation part 6.1637098 magnetization Broyden mixing: rms(total) = 0.23942E-03 rms(broyden)= 0.23924E-03 rms(prec ) = 0.25700E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5897 8.7041 6.0246 3.4913 2.3995 2.3995 1.7617 1.7617 0.8285 0.8285 1.1755 1.1755 1.0443 1.0443 1.2288 1.1007 1.1007 0.9874 0.9874 0.5277 0.5277 0.9495 0.7242 0.7242 0.7706 0.7706 0.6726 0.3568 0.4426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.56092438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75339330 PAW double counting = 18975.79361513 -18831.36578443 entropy T*S EENTRO = 0.06522520 eigenvalues EBANDS = -2145.71653116 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16474384 eV energy without entropy = -383.22996904 energy(sigma->0) = -383.18648557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1145632E-04 (-0.1072369E-06) number of electron 184.0000036 magnetization augmentation part 6.1637131 magnetization Broyden mixing: rms(total) = 0.17619E-03 rms(broyden)= 0.17586E-03 rms(prec ) = 0.19262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6033 8.6954 6.1242 3.4890 2.4120 2.4120 2.1008 2.1008 1.3403 1.3403 0.8284 0.8284 1.1190 1.1190 0.9513 0.9513 1.1069 1.1069 1.0846 1.0846 0.5277 0.5277 0.3568 0.4426 0.7941 0.7941 0.7290 0.7290 0.6787 0.7208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.55399875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75340118 PAW double counting = 18975.82999463 -18831.40217387 entropy T*S EENTRO = 0.06522452 eigenvalues EBANDS = -2145.72346550 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16475530 eV energy without entropy = -383.22997982 energy(sigma->0) = -383.18649680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.1079821E-04 (-0.5101255E-07) number of electron 184.0000036 magnetization augmentation part 6.1637138 magnetization Broyden mixing: rms(total) = 0.15921E-03 rms(broyden)= 0.15914E-03 rms(prec ) = 0.17280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6174 8.7462 6.4699 3.9099 2.5370 2.4275 2.1269 2.1269 0.8284 0.8284 1.3525 1.3525 1.2103 1.2103 0.9504 0.9504 1.1064 1.0681 1.0681 0.9294 0.9294 0.5277 0.5277 0.3568 0.4426 0.7240 0.7240 0.8629 0.7772 0.7772 0.6724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.55133448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75339165 PAW double counting = 18975.91003365 -18831.48221343 entropy T*S EENTRO = 0.06521970 eigenvalues EBANDS = -2145.72612567 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16476610 eV energy without entropy = -383.22998580 energy(sigma->0) = -383.18650600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.4802972E-05 (-0.2582072E-07) number of electron 184.0000036 magnetization augmentation part 6.1637138 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 16523.62455689 -Hartree energ DENC = -22868.55336960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.75337795 PAW double counting = 18975.90302541 -18831.47519911 entropy T*S EENTRO = 0.06521531 eigenvalues EBANDS = -2145.72408334 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16477090 eV energy without entropy = -383.22998621 energy(sigma->0) = -383.18650933 -------------------------------------------------------------------------------------------------------- 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 -57.0960 2 -57.1579 3 -56.9811 4 -57.9585 5 -57.8760 6 -58.3382 7 -92.7850 8 -92.8772 9 -93.1747 10 -93.0287 11 -93.0014 12 -93.5661 13 -93.9329 14 -93.3654 15 -93.0433 16 -93.0365 17 -79.0296 18 -79.6860 19 -79.8166 20 -79.5029 21 -80.1354 22 -80.1151 23 -80.9280 24 -80.6018 25 -72.2169 26 -72.4090 27 -72.5727 28 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0.600E+02 -.613E+01 0.312E-03 -.497E-02 -.384E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 11.08560 11.51210 6.17508 0.024754 -0.037915 0.034157 10.95475 9.27303 8.35665 -0.058255 0.014371 -0.027929 13.84133 10.08283 5.89160 -0.518510 0.093716 0.008231 18.64364 12.34320 5.26899 0.244338 0.103525 -0.025920 17.67755 10.45364 7.55459 0.086036 -0.019399 0.040193 19.01436 14.45359 7.57497 -0.006876 0.012362 0.014329 10.38557 10.97699 7.83484 0.252184 0.075554 0.034223 12.94422 11.70711 6.10856 -0.229850 0.157033 0.029877 7.22388 11.03062 8.35030 0.190280 0.165865 -0.086785 5.95959 9.30561 10.47282 0.047455 -0.043704 0.089556 6.65058 8.11842 7.73604 0.033702 -0.085810 0.004747 17.37836 11.09362 5.83214 0.296950 -0.100067 -0.050499 18.47261 14.11295 5.81735 -0.002335 -0.056715 -0.005058 17.17517 8.59455 3.72918 0.103262 -0.045403 0.050243 16.24297 5.90732 4.72841 0.119348 0.122334 0.060253 19.18959 6.52603 4.75448 0.101585 0.048646 -0.097610 10.78111 12.11250 8.97596 -0.027564 -0.035398 -0.018007 8.73910 10.94225 7.73088 -0.310846 -0.020811 0.041243 13.31716 12.43351 7.59374 0.056328 -0.071792 -0.136385 13.31045 12.76882 4.86335 0.033071 -0.121436 0.160073 15.91806 11.85817 5.74883 -0.044104 0.694072 -0.011706 17.37023 9.80540 4.82271 0.007468 0.080328 0.030859 16.82230 14.40981 5.64430 0.035937 0.070865 0.007660 19.30529 15.09874 4.77013 -0.025637 -0.007231 -0.016703 6.63418 9.47080 8.86248 -0.021333 -0.048841 -0.003134 6.46894 8.54422 6.08089 -0.040934 0.021295 -0.007931 4.44718 10.08538 10.77587 -0.024642 0.001425 -0.024557 17.55301 7.03374 4.37534 -0.140650 -0.032914 -0.027699 20.42176 7.44936 3.98723 -0.014893 0.006424 0.037936 15.52483 5.04382 3.42329 0.009758 0.018243 0.006622 10.78575 10.79600 5.39134 0.002110 -0.004337 -0.010471 10.61556 12.47812 5.92019 0.028220 0.005732 -0.002239 11.67702 12.48069 8.83103 -0.015985 -0.014173 -0.009128 10.69340 8.50215 7.61608 0.009121 -0.019260 0.003740 10.48276 8.99734 9.31183 -0.002649 -0.012939 0.013265 12.04421 9.24908 8.50491 0.012127 -0.002256 0.004109 14.89580 10.27944 5.84471 0.204348 -0.139130 0.011874 13.57264 9.62681 4.93994 -0.285457 -0.319502 -0.226149 13.67106 9.39641 6.71389 -0.316641 -0.411852 0.253266 14.24406 12.71284 7.68836 -0.059515 -0.084564 0.041077 14.26812 12.79727 4.67808 -0.258813 -0.134045 -0.162592 7.17297 11.91707 9.55369 -0.007021 -0.016988 -0.005691 6.35855 11.59572 7.27503 -0.005616 -0.016801 0.011130 5.75913 7.84301 10.68820 0.002747 0.023952 -0.008496 6.90664 9.88895 11.46457 -0.008225 -0.001961 -0.024701 7.94979 7.38637 7.82355 -0.023868 0.020047 0.004130 5.52322 7.22326 8.13504 0.004643 0.027829 -0.008116 7.27850 8.83386 5.53889 0.021262 0.007328 -0.014917 5.62781 9.00879 5.74676 0.008078 0.002959 -0.002021 4.42415 11.07725 11.00131 0.000605 0.012037 0.004511 3.60610 9.81066 10.27267 -0.000019 -0.000907 0.004751 19.64190 11.97688 5.55062 0.168077 0.030785 -0.025391 18.61715 12.35861 4.16472 0.008658 -0.009751 -0.010286 15.94237 12.83813 5.67894 0.520981 0.143457 0.060463 18.64099 9.92298 7.59428 0.010124 -0.024287 0.051745 16.89464 9.74330 7.85883 -0.017821 0.010112 -0.027839 17.70552 11.26422 8.29846 -0.002782 0.006435 -0.002430 18.85683 15.50916 7.84790 0.000019 -0.002000 0.001618 20.08206 14.22566 7.71576 0.000896 -0.002774 -0.002161 18.44542 13.84258 8.29186 -0.000459 -0.000607 -0.002106 16.51119 15.32764 5.60085 -0.010001 0.021964 -0.004607 19.84022 15.81376 5.14568 0.013503 0.025746 0.005380 15.74851 8.55721 3.29955 -0.046494 0.001235 -0.012282 18.05427 8.91712 2.56873 -0.012522 0.005395 -0.003096 16.84319 4.89364 5.64548 -0.019859 -0.016939 -0.000637 15.14122 6.66804 5.37688 -0.041507 -0.006042 0.001961 19.46811 6.64820 6.21670 -0.000096 0.002808 0.017435 19.30322 5.09819 4.33273 -0.011745 -0.011010 0.006117 20.81838 8.26674 4.44214 -0.022090 -0.021072 -0.016683 20.51043 7.50995 2.97629 -0.004692 -0.003100 0.027904 14.86199 5.51093 2.81013 -0.035409 0.005270 -0.026770 16.04946 4.33657 2.91570 0.017737 -0.035416 -0.025941 ----------------------------------------------------------------------------------- total drift: 0.003920 -0.021172 -0.024555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1647708983 eV energy without entropy= -383.2299862050 energy(sigma->0) = -383.18650933 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.677 1.533 0.018 2.228 4 0.672 1.500 0.013 2.186 5 0.672 1.507 0.017 2.196 6 0.671 1.505 0.017 2.193 7 0.667 0.958 0.333 1.958 8 0.674 0.949 0.304 1.927 9 0.673 0.965 0.274 1.912 10 0.679 0.982 0.236 1.896 11 0.680 0.981 0.236 1.897 12 0.666 0.971 0.347 1.983 13 0.672 0.958 0.316 1.945 14 0.672 0.964 0.277 1.913 15 0.678 0.982 0.236 1.896 16 0.678 0.978 0.240 1.897 17 1.244 2.948 0.011 4.203 18 1.233 2.979 0.004 4.216 19 1.245 2.940 0.010 4.194 20 1.248 2.932 0.011 4.191 21 1.245 2.970 0.010 4.225 22 1.230 2.989 0.004 4.223 23 1.241 2.955 0.010 4.205 24 1.245 2.945 0.011 4.201 25 0.977 2.188 0.006 3.171 26 0.962 2.240 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.958 2.245 0.014 3.217 30 0.964 2.236 0.014 3.214 31 0.160 0.002 0.000 0.162 32 0.159 0.002 0.000 0.161 33 0.149 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 0.167 0.003 0.000 0.170 38 0.164 0.002 0.000 0.166 39 0.165 0.002 0.000 0.167 40 0.155 0.006 0.000 0.161 41 0.154 0.006 0.000 0.160 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 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 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.160 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.147 0.006 0.000 0.153 55 0.162 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 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 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 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 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 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.83 3.04 91.98 total amount of memory used by VASP MPI-rank0 1508466. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7988. 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): 349.208 User time (sec): 343.455 System time (sec): 5.753 Elapsed time (sec): 349.361 Maximum memory used (kb): 2882164. Average memory used (kb): N/A Minor page faults: 266504 Major page faults: 0 Voluntary context switches: 4561