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 00:23:15 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 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88 2 0.373 0.422 0.570- 35 1.10 36 1.10 34 1.10 7 1.87 3 0.464 0.516 0.413- 39 1.10 37 1.10 38 1.11 8 1.85 4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.89 5 0.518 0.393 0.462- 55 1.09 57 1.10 56 1.11 12 1.86 6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.416 0.573 0.419- 20 1.66 19 1.68 3 1.85 1 1.86 9 0.236 0.482 0.557- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.180 0.399 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.577 0.385 0.426- 21 1.65 22 1.65 5 1.86 4 1.89 13 0.566 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87 14 0.643 0.505 0.459- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.73 28 1.75 17 0.345 0.558 0.610- 33 0.98 7 1.65 18 0.288 0.476 0.526- 9 1.64 7 1.65 19 0.417 0.617 0.514- 40 0.97 8 1.68 20 0.416 0.624 0.331- 41 0.97 8 1.66 21 0.606 0.336 0.494- 54 0.98 12 1.65 22 0.599 0.460 0.431- 14 1.65 12 1.65 23 0.581 0.224 0.385- 61 0.97 13 1.67 24 0.595 0.226 0.211- 62 0.97 13 1.67 25 0.216 0.403 0.588- 9 1.74 10 1.75 11 1.76 26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72 27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73 28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76 29 0.615 0.621 0.297- 69 1.02 70 1.02 16 1.73 30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72 31 0.360 0.491 0.373- 1 1.10 32 0.335 0.568 0.401- 1 1.11 33 0.368 0.590 0.596- 17 0.98 34 0.370 0.381 0.521- 2 1.10 35 0.360 0.404 0.634- 2 1.10 36 0.409 0.433 0.578- 2 1.10 37 0.496 0.543 0.412- 3 1.10 38 0.463 0.485 0.352- 3 1.11 39 0.465 0.482 0.470- 3 1.10 40 0.442 0.647 0.524- 19 0.97 41 0.444 0.633 0.303- 20 0.97 42 0.230 0.527 0.635- 9 1.49 43 0.211 0.508 0.479- 9 1.49 44 0.167 0.327 0.688- 10 1.49 45 0.203 0.423 0.762- 10 1.49 46 0.278 0.311 0.549- 11 1.49 47 0.199 0.279 0.545- 11 1.49 48 0.260 0.369 0.383- 26 1.02 49 0.205 0.356 0.377- 26 1.02 50 0.133 0.494 0.697- 27 1.02 51 0.110 0.441 0.623- 27 1.02 52 0.562 0.383 0.263- 4 1.10 53 0.617 0.357 0.289- 4 1.10 54 0.604 0.289 0.476- 21 0.98 55 0.499 0.426 0.418- 5 1.09 56 0.516 0.415 0.530- 5 1.11 57 0.501 0.345 0.465- 5 1.10 58 0.495 0.199 0.262- 6 1.10 59 0.496 0.276 0.204- 6 1.10 60 0.484 0.275 0.320- 6 1.10 61 0.584 0.176 0.383- 23 0.97 62 0.582 0.222 0.152- 24 0.97 63 0.665 0.476 0.540- 14 1.49 64 0.675 0.505 0.383- 14 1.49 65 0.607 0.676 0.603- 15 1.49 66 0.618 0.561 0.659- 15 1.49 67 0.554 0.639 0.415- 16 1.50 68 0.621 0.709 0.426- 16 1.49 69 0.599 0.582 0.268- 29 1.02 70 0.647 0.624 0.273- 29 1.02 71 0.708 0.596 0.651- 30 1.02 72 0.704 0.673 0.606- 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) 0.360353340 0.530938130 0.423235920 0.372939270 0.421963750 0.569691440 0.464186520 0.516361360 0.412780670 0.581633030 0.351739860 0.308636680 0.517925370 0.393326670 0.462105820 0.504776070 0.252037810 0.267082280 0.341261540 0.497931770 0.534315200 0.415511430 0.573283300 0.418956710 0.236029810 0.481521640 0.556979820 0.180366680 0.398514460 0.680210830 0.231998450 0.332840220 0.524422670 0.576802430 0.385090660 0.425775030 0.565675280 0.262629650 0.290719480 0.643250610 0.505119160 0.459331000 0.634199260 0.613925560 0.596895440 0.603839550 0.639910330 0.407386330 0.344544680 0.558208390 0.609543520 0.288399760 0.475965190 0.526349570 0.417178180 0.617453730 0.514160720 0.415862830 0.623985760 0.331194100 0.605548600 0.336208410 0.493632830 0.599499150 0.460394800 0.430600430 0.580937080 0.224005370 0.384982120 0.595381760 0.225639620 0.210838980 0.216402100 0.402841730 0.588395410 0.233223250 0.345203270 0.410840520 0.132855080 0.446830520 0.673071530 0.627650130 0.586241070 0.486048080 0.614864380 0.620797060 0.297246240 0.686934030 0.633593840 0.632835220 0.359885430 0.490503780 0.373197090 0.335408090 0.568101720 0.401236830 0.368328500 0.590350080 0.596496510 0.369610510 0.380970350 0.521189220 0.360260240 0.403910650 0.634187360 0.408649290 0.432943500 0.577979990 0.496399420 0.543094670 0.412057770 0.463100400 0.485073410 0.351821480 0.465277130 0.482080220 0.470022020 0.442430870 0.646793080 0.524416840 0.444237840 0.632773740 0.302517090 0.230263910 0.527210790 0.634969100 0.210527250 0.508112490 0.479255140 0.167474200 0.326787640 0.688379140 0.203400990 0.422831950 0.762144810 0.277928550 0.311138970 0.549360820 0.198870500 0.279413290 0.544737640 0.259653860 0.369199260 0.382903980 0.204746250 0.355866040 0.376840880 0.132662640 0.494414830 0.696838510 0.110183960 0.440884290 0.623294720 0.562211140 0.383486430 0.262670170 0.616953740 0.356864210 0.289038790 0.603925920 0.289085470 0.476161260 0.499075460 0.425838170 0.417929150 0.516407650 0.415417190 0.529705740 0.500850050 0.344929060 0.464684870 0.495440940 0.198923250 0.262435150 0.495539730 0.276199510 0.203712990 0.484354100 0.274942280 0.319824440 0.583621770 0.175656060 0.382747020 0.582183690 0.221623530 0.152106150 0.665231150 0.476366670 0.539920320 0.674951680 0.504755670 0.382635320 0.606682950 0.676046230 0.603434500 0.617832390 0.560871010 0.658638630 0.554095060 0.638994130 0.415014170 0.620770060 0.708680940 0.425513550 0.598561400 0.582091940 0.267712290 0.646544600 0.624176650 0.273444180 0.708343080 0.596499560 0.650850420 0.703925960 0.672720520 0.605795600 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) 0.36035334 0.53093813 0.42323592 0.37293927 0.42196375 0.56969144 0.46418652 0.51636136 0.41278067 0.58163303 0.35173986 0.30863668 0.51792537 0.39332667 0.46210582 0.50477607 0.25203781 0.26708228 0.34126154 0.49793177 0.53431520 0.41551143 0.57328330 0.41895671 0.23602981 0.48152164 0.55697982 0.18036668 0.39851446 0.68021083 0.23199845 0.33284022 0.52442267 0.57680243 0.38509066 0.42577503 0.56567528 0.26262965 0.29071948 0.64325061 0.50511916 0.45933100 0.63419926 0.61392556 0.59689544 0.60383955 0.63991033 0.40738633 0.34454468 0.55820839 0.60954352 0.28839976 0.47596519 0.52634957 0.41717818 0.61745373 0.51416072 0.41586283 0.62398576 0.33119410 0.60554860 0.33620841 0.49363283 0.59949915 0.46039480 0.43060043 0.58093708 0.22400537 0.38498212 0.59538176 0.22563962 0.21083898 0.21640210 0.40284173 0.58839541 0.23322325 0.34520327 0.41084052 0.13285508 0.44683052 0.67307153 0.62765013 0.58624107 0.48604808 0.61486438 0.62079706 0.29724624 0.68693403 0.63359384 0.63283522 0.35988543 0.49050378 0.37319709 0.33540809 0.56810172 0.40123683 0.36832850 0.59035008 0.59649651 0.36961051 0.38097035 0.52118922 0.36026024 0.40391065 0.63418736 0.40864929 0.43294350 0.57797999 0.49639942 0.54309467 0.41205777 0.46310040 0.48507341 0.35182148 0.46527713 0.48208022 0.47002202 0.44243087 0.64679308 0.52441684 0.44423784 0.63277374 0.30251709 0.23026391 0.52721079 0.63496910 0.21052725 0.50811249 0.47925514 0.16747420 0.32678764 0.68837914 0.20340099 0.42283195 0.76214481 0.27792855 0.31113897 0.54936082 0.19887050 0.27941329 0.54473764 0.25965386 0.36919926 0.38290398 0.20474625 0.35586604 0.37684088 0.13266264 0.49441483 0.69683851 0.11018396 0.44088429 0.62329472 0.56221114 0.38348643 0.26267017 0.61695374 0.35686421 0.28903879 0.60392592 0.28908547 0.47616126 0.49907546 0.42583817 0.41792915 0.51640765 0.41541719 0.52970574 0.50085005 0.34492906 0.46468487 0.49544094 0.19892325 0.26243515 0.49553973 0.27619951 0.20371299 0.48435410 0.27494228 0.31982444 0.58362177 0.17565606 0.38274702 0.58218369 0.22162353 0.15210615 0.66523115 0.47636667 0.53992032 0.67495168 0.50475567 0.38263532 0.60668295 0.67604623 0.60343450 0.61783239 0.56087101 0.65863863 0.55409506 0.63899413 0.41501417 0.62077006 0.70868094 0.42551355 0.59856140 0.58209194 0.26771229 0.64654460 0.62417665 0.27344418 0.70834308 0.59649956 0.65085042 0.70392596 0.67272052 0.60579560 position of ions in cartesian coordinates (Angst): 10.81060020 10.61876260 6.34853880 11.18817810 8.43927500 8.54537160 13.92559560 10.32722720 6.19171005 17.44899090 7.03479720 4.62955020 15.53776110 7.86653340 6.93158730 15.14328210 5.04075620 4.00623420 10.23784620 9.95863540 8.01472800 12.46534290 11.46566600 6.28435065 7.08089430 9.63043280 8.35469730 5.41100040 7.97028920 10.20316245 6.95995350 6.65680440 7.86634005 17.30407290 7.70181320 6.38662545 16.97025840 5.25259300 4.36079220 19.29751830 10.10238320 6.88996500 19.02597780 12.27851120 8.95343160 18.11518650 12.79820660 6.11079495 10.33634040 11.16416780 9.14315280 8.65199280 9.51930380 7.89524355 12.51534540 12.34907460 7.71241080 12.47588490 12.47971520 4.96791150 18.16645800 6.72416820 7.40449245 17.98497450 9.20789600 6.45900645 17.42811240 4.48010740 5.77473180 17.86145280 4.51279240 3.16258470 6.49206300 8.05683460 8.82593115 6.99669750 6.90406540 6.16260780 3.98565240 8.93661040 10.09607295 18.82950390 11.72482140 7.29072120 18.44593140 12.41594120 4.45869360 20.60802090 12.67187680 9.49252830 10.79656290 9.81007560 5.59795635 10.06224270 11.36203440 6.01855245 11.04985500 11.80700160 8.94744765 11.08831530 7.61940700 7.81783830 10.80780720 8.07821300 9.51281040 12.25947870 8.65887000 8.66969985 14.89198260 10.86189340 6.18086655 13.89301200 9.70146820 5.27732220 13.95831390 9.64160440 7.05033030 13.27292610 12.93586160 7.86625260 13.32713520 12.65547480 4.53775635 6.90791730 10.54421580 9.52453650 6.31581750 10.16224980 7.18882710 5.02422600 6.53575280 10.32568710 6.10202970 8.45663900 11.43217215 8.33785650 6.22277940 8.24041230 5.96611500 5.58826580 8.17106460 7.78961580 7.38398520 5.74355970 6.14238750 7.11732080 5.65261320 3.97987920 9.88829660 10.45257765 3.30551880 8.81768580 9.34942080 16.86633420 7.66972860 3.94005255 18.50861220 7.13728420 4.33558185 18.11777760 5.78170940 7.14241890 14.97226380 8.51676340 6.26893725 15.49222950 8.30834380 7.94558610 15.02550150 6.89858120 6.97027305 14.86322820 3.97846500 3.93652725 14.86619190 5.52399020 3.05569485 14.53062300 5.49884560 4.79736660 17.50865310 3.51312120 5.74120530 17.46551070 4.43247060 2.28159225 19.95693450 9.52733340 8.09880480 20.24855040 10.09511340 5.73952980 18.20048850 13.52092460 9.05151750 18.53497170 11.21742020 9.87957945 16.62285180 12.77988260 6.22521255 18.62310180 14.17361880 6.38270325 17.95684200 11.64183880 4.01568435 19.39633800 12.48353300 4.10166270 21.25029240 11.92999120 9.76275630 21.11777880 13.45441040 9.08693400 -------------------------------------------------------------------------------------------------------- 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 1508493. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8015. 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 2415 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 : 322 total energy-change (2. order) : 0.1507504E+04 (-0.4356175E+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 = 15518.41178115 -Hartree energ DENC = -21034.31185153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16707562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00510070 eigenvalues EBANDS = -1046.60755770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1507.50429903 eV energy without entropy = 1507.50939972 energy(sigma->0) = 1507.50599926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1258003E+04 (-0.1183047E+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 = 15518.41178115 -Hartree energ DENC = -21034.31185153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16707562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04980948 eigenvalues EBANDS = -2304.66549799 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 249.50126891 eV energy without entropy = 249.45145943 energy(sigma->0) = 249.48466575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6052237E+03 (-0.6012557E+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 = 15518.41178115 -Hartree energ DENC = -21034.31185153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16707562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03453891 eigenvalues EBANDS = -2909.87393403 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.72243770 eV energy without entropy = -355.75697661 energy(sigma->0) = -355.73395067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7710739E+02 (-0.7678031E+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 = 15518.41178115 -Hartree energ DENC = -21034.31185153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16707562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03046206 eigenvalues EBANDS = -2986.97725076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.82983128 eV energy without entropy = -432.86029333 energy(sigma->0) = -432.83998529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1809562E+01 (-0.1806536E+01) number of electron 183.9999961 magnetization augmentation part 8.2867915 magnetization Broyden mixing: rms(total) = 0.42646E+01 rms(broyden)= 0.42621E+01 rms(prec ) = 0.44243E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21034.31185153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.16707562 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03062076 eigenvalues EBANDS = -2988.78697136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.63939318 eV energy without entropy = -434.67001394 energy(sigma->0) = -434.64960010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4594147E+02 (-0.1488746E+02) number of electron 183.9999962 magnetization augmentation part 6.3999747 magnetization Broyden mixing: rms(total) = 0.20845E+01 rms(broyden)= 0.20837E+01 rms(prec ) = 0.21224E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21460.18788836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.43975400 PAW double counting = 10136.87817074 -9991.39052650 entropy T*S EENTRO = 0.04444370 eigenvalues EBANDS = -2537.13536118 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.69792086 eV energy without entropy = -388.74236456 energy(sigma->0) = -388.71273543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3504649E+01 (-0.1275262E+01) number of electron 183.9999963 magnetization augmentation part 6.1045017 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01 rms(prec ) = 0.10653E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2904 1.2904 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21601.36287009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.67406991 PAW double counting = 15068.01586725 -14923.26123708 entropy T*S EENTRO = 0.04615774 eigenvalues EBANDS = -2399.95874635 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.19327188 eV energy without entropy = -385.23942961 energy(sigma->0) = -385.20865779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1410030E+01 (-0.2730962E+00) number of electron 183.9999962 magnetization augmentation part 6.1984275 magnetization Broyden mixing: rms(total) = 0.43054E+00 rms(broyden)= 0.43047E+00 rms(prec ) = 0.44883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.2563 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21671.68102294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.62656355 PAW double counting = 17302.66913506 -17158.13003051 entropy T*S EENTRO = 0.01749585 eigenvalues EBANDS = -2331.93886926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.78324149 eV energy without entropy = -383.80073735 energy(sigma->0) = -383.78907344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5669271E+00 (-0.6085522E-01) number of electron 183.9999961 magnetization augmentation part 6.1703619 magnetization Broyden mixing: rms(total) = 0.10558E+00 rms(broyden)= 0.10548E+00 rms(prec ) = 0.12494E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 2.2674 1.0402 1.0402 1.2821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21751.10474009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.73990961 PAW double counting = 18964.77965553 -18820.53842854 entropy T*S EENTRO = 0.03647004 eigenvalues EBANDS = -2255.78266767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21631437 eV energy without entropy = -383.25278441 energy(sigma->0) = -383.22847105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4221252E-01 (-0.4588566E-01) number of electron 183.9999963 magnetization augmentation part 6.1567446 magnetization Broyden mixing: rms(total) = 0.11798E+00 rms(broyden)= 0.11770E+00 rms(prec ) = 0.13520E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2014 2.2735 1.3009 1.0142 1.0142 0.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21774.40736940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38257053 PAW double counting = 19046.99766744 -18902.70933513 entropy T*S EENTRO = 0.03771777 eigenvalues EBANDS = -2233.12883980 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17410185 eV energy without entropy = -383.21181962 energy(sigma->0) = -383.18667444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2839909E-01 (-0.1721347E-01) number of electron 183.9999962 magnetization augmentation part 6.1560951 magnetization Broyden mixing: rms(total) = 0.75165E-01 rms(broyden)= 0.74901E-01 rms(prec ) = 0.88448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0953 2.2766 1.3085 0.9564 0.9564 0.7118 0.3622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21778.64673339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47056767 PAW double counting = 19052.81309894 -18908.50758065 entropy T*S EENTRO = 0.04325667 eigenvalues EBANDS = -2228.97179875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14570276 eV energy without entropy = -383.18895943 energy(sigma->0) = -383.16012165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.8209699E-02 (-0.5912458E-02) number of electron 183.9999961 magnetization augmentation part 6.1556097 magnetization Broyden mixing: rms(total) = 0.56271E-01 rms(broyden)= 0.56181E-01 rms(prec ) = 0.70542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 2.1077 2.1077 1.0991 1.0991 0.6758 0.6758 0.3872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21785.37021446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.60077261 PAW double counting = 19054.58562374 -18910.25493376 entropy T*S EENTRO = 0.04277782 eigenvalues EBANDS = -2222.39500576 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13749306 eV energy without entropy = -383.18027089 energy(sigma->0) = -383.15175234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1384017E-01 (-0.1008938E-01) number of electron 183.9999962 magnetization augmentation part 6.1566911 magnetization Broyden mixing: rms(total) = 0.59149E-01 rms(broyden)= 0.58930E-01 rms(prec ) = 0.69494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 2.3514 2.3514 1.1311 1.1311 0.8728 0.7907 0.3800 0.3800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21803.79378328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90228529 PAW double counting = 19019.79836737 -18875.39691249 entropy T*S EENTRO = 0.04309250 eigenvalues EBANDS = -2204.33018903 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12365290 eV energy without entropy = -383.16674539 energy(sigma->0) = -383.13801706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.8217282E-02 (-0.5555483E-02) number of electron 183.9999962 magnetization augmentation part 6.1548640 magnetization Broyden mixing: rms(total) = 0.21781E-01 rms(broyden)= 0.21551E-01 rms(prec ) = 0.31937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1936 2.6931 2.6931 1.0579 1.0579 0.8869 0.8869 0.6635 0.4522 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21815.31674723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.11976117 PAW double counting = 19021.63023363 -18877.20746063 entropy T*S EENTRO = 0.04261761 eigenvalues EBANDS = -2193.03732691 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11543561 eV energy without entropy = -383.15805322 energy(sigma->0) = -383.12964148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2321098E-02 (-0.9046125E-03) number of electron 183.9999961 magnetization augmentation part 6.1526796 magnetization Broyden mixing: rms(total) = 0.20092E-01 rms(broyden)= 0.20069E-01 rms(prec ) = 0.26630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2240 3.0332 2.5518 1.0407 1.0407 1.1418 1.1418 0.9945 0.4788 0.4788 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21826.75503294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30200197 PAW double counting = 19007.37456294 -18862.93207149 entropy T*S EENTRO = 0.04229836 eigenvalues EBANDS = -2181.80300229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11775671 eV energy without entropy = -383.16005507 energy(sigma->0) = -383.13185616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.9482294E-02 (-0.3623646E-03) number of electron 183.9999962 magnetization augmentation part 6.1513284 magnetization Broyden mixing: rms(total) = 0.13366E-01 rms(broyden)= 0.13364E-01 rms(prec ) = 0.18745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 3.6023 2.5026 1.4438 1.4438 1.0252 1.0252 1.0425 0.9912 0.4967 0.4967 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21834.08666564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37081631 PAW double counting = 18994.21285148 -18849.76520338 entropy T*S EENTRO = 0.04153695 eigenvalues EBANDS = -2174.55406147 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12723901 eV energy without entropy = -383.16877596 energy(sigma->0) = -383.14108466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.1436314E-01 (-0.3813563E-03) number of electron 183.9999962 magnetization augmentation part 6.1505449 magnetization Broyden mixing: rms(total) = 0.70797E-02 rms(broyden)= 0.70643E-02 rms(prec ) = 0.10229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 4.4214 2.5018 2.2778 0.9917 0.9917 1.1004 1.0725 1.0725 0.8997 0.4935 0.4935 0.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21843.97398896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45156628 PAW double counting = 18978.27444771 -18833.82228466 entropy T*S EENTRO = 0.04116870 eigenvalues EBANDS = -2164.76599796 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14160214 eV energy without entropy = -383.18277085 energy(sigma->0) = -383.15532505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7863252E-02 (-0.2151010E-03) number of electron 183.9999962 magnetization augmentation part 6.1501705 magnetization Broyden mixing: rms(total) = 0.79787E-02 rms(broyden)= 0.79709E-02 rms(prec ) = 0.94361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 4.5672 2.4734 2.2994 1.1100 1.1100 1.1314 1.1314 1.0422 0.7866 0.7866 0.4901 0.4901 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21848.51612327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47937967 PAW double counting = 18973.35296586 -18828.90044041 entropy T*S EENTRO = 0.04072888 eigenvalues EBANDS = -2160.25946287 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14946540 eV energy without entropy = -383.19019428 energy(sigma->0) = -383.16304169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6537996E-02 (-0.5809399E-04) number of electron 183.9999962 magnetization augmentation part 6.1502225 magnetization Broyden mixing: rms(total) = 0.53919E-02 rms(broyden)= 0.53885E-02 rms(prec ) = 0.66482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 5.3242 2.5098 2.5098 1.4229 1.4229 1.0994 1.0994 1.1204 0.8840 0.8840 0.8461 0.4916 0.4916 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21849.99633722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47871223 PAW double counting = 18976.69033868 -18832.23703430 entropy T*S EENTRO = 0.04083910 eigenvalues EBANDS = -2158.78600863 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15600339 eV energy without entropy = -383.19684250 energy(sigma->0) = -383.16961643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7677442E-02 (-0.5215919E-04) number of electron 183.9999962 magnetization augmentation part 6.1503037 magnetization Broyden mixing: rms(total) = 0.29860E-02 rms(broyden)= 0.29843E-02 rms(prec ) = 0.37939E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5637 6.6718 2.9087 2.2862 2.0862 1.2207 1.2207 1.0885 1.0885 0.9324 0.9324 0.8485 0.8485 0.4912 0.4912 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21852.18780200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.48003821 PAW double counting = 18980.60540984 -18836.15061857 entropy T*S EENTRO = 0.04067531 eigenvalues EBANDS = -2156.60487035 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16368084 eV energy without entropy = -383.20435614 energy(sigma->0) = -383.17723927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.4358182E-02 (-0.2102052E-04) number of electron 183.9999962 magnetization augmentation part 6.1504735 magnetization Broyden mixing: rms(total) = 0.23812E-02 rms(broyden)= 0.23785E-02 rms(prec ) = 0.28153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 6.9457 3.0868 2.2585 2.2585 1.2640 1.2640 1.1651 1.1651 0.9071 0.9071 0.9544 0.9544 0.8286 0.4912 0.4912 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.13637751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47413067 PAW double counting = 18980.36319413 -18835.90696570 entropy T*S EENTRO = 0.04055605 eigenvalues EBANDS = -2155.65606341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16803902 eV energy without entropy = -383.20859506 energy(sigma->0) = -383.18155770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.2756546E-02 (-0.1953536E-04) number of electron 183.9999962 magnetization augmentation part 6.1503508 magnetization Broyden mixing: rms(total) = 0.15576E-02 rms(broyden)= 0.15533E-02 rms(prec ) = 0.18703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6197 7.3443 3.5677 2.2665 2.2665 1.4681 1.4681 1.1467 1.1467 1.0201 1.0201 0.8650 0.8650 0.9330 0.8351 0.4912 0.4912 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.33162694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47039995 PAW double counting = 18981.55310323 -18837.09710616 entropy T*S EENTRO = 0.04042301 eigenvalues EBANDS = -2155.45947541 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17079556 eV energy without entropy = -383.21121858 energy(sigma->0) = -383.18426990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1680004E-02 (-0.7591321E-05) number of electron 183.9999962 magnetization augmentation part 6.1501683 magnetization Broyden mixing: rms(total) = 0.92974E-03 rms(broyden)= 0.92920E-03 rms(prec ) = 0.11445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6353 7.7459 3.8600 2.2823 2.2823 1.5336 1.5336 1.1580 1.1580 1.0717 1.0717 0.8975 0.8975 0.8780 0.8780 0.8646 0.4912 0.4912 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.47031677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46765892 PAW double counting = 18982.36738277 -18837.91174103 entropy T*S EENTRO = 0.04038864 eigenvalues EBANDS = -2155.31933483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17247557 eV energy without entropy = -383.21286420 energy(sigma->0) = -383.18593845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.8538851E-03 (-0.3627299E-05) number of electron 183.9999962 magnetization augmentation part 6.1502116 magnetization Broyden mixing: rms(total) = 0.77723E-03 rms(broyden)= 0.77656E-03 rms(prec ) = 0.92257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6645 8.0614 4.2435 2.3742 2.3742 1.3794 1.3794 1.5447 1.2431 1.2431 1.0222 1.0222 0.8646 0.8646 0.3402 0.4912 0.4912 0.9224 0.9224 0.8413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.50166487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46549821 PAW double counting = 18982.20660480 -18837.75072726 entropy T*S EENTRO = 0.04032486 eigenvalues EBANDS = -2155.28685194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17332945 eV energy without entropy = -383.21365431 energy(sigma->0) = -383.18677107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.5454055E-03 (-0.2192209E-05) number of electron 183.9999962 magnetization augmentation part 6.1502369 magnetization Broyden mixing: rms(total) = 0.44386E-03 rms(broyden)= 0.44252E-03 rms(prec ) = 0.54250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7255 8.4714 4.9058 2.5998 2.5998 1.5453 1.5453 1.4793 1.2359 1.2359 1.0857 1.0857 1.0159 1.0159 0.8939 0.8939 0.3402 0.4912 0.4912 0.8298 0.7473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.48858913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46446944 PAW double counting = 18982.48150208 -18838.02555580 entropy T*S EENTRO = 0.04031475 eigenvalues EBANDS = -2155.29950294 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17387486 eV energy without entropy = -383.21418960 energy(sigma->0) = -383.18731311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.3138886E-03 (-0.1567408E-05) number of electron 183.9999962 magnetization augmentation part 6.1502340 magnetization Broyden mixing: rms(total) = 0.44258E-03 rms(broyden)= 0.44223E-03 rms(prec ) = 0.49461E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7488 8.6456 5.2051 2.8337 2.5769 1.9753 1.4991 1.4991 1.3426 1.1742 1.1742 1.0660 1.0660 0.8795 0.8795 0.3402 0.4912 0.4912 0.9630 0.9630 0.8439 0.8149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.47881613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46395278 PAW double counting = 18982.39351951 -18837.93755757 entropy T*S EENTRO = 0.04030214 eigenvalues EBANDS = -2155.30907622 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17418875 eV energy without entropy = -383.21449088 energy(sigma->0) = -383.18762279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1140000E-03 (-0.4500616E-06) number of electron 183.9999962 magnetization augmentation part 6.1502155 magnetization Broyden mixing: rms(total) = 0.20514E-03 rms(broyden)= 0.20492E-03 rms(prec ) = 0.25057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7394 8.6680 5.4452 2.8626 2.6050 1.6177 1.6177 1.6803 1.6803 1.0593 1.0593 1.1155 1.1155 0.8875 0.8875 0.3402 0.4912 0.4912 1.0745 1.0745 0.8469 0.8238 0.8238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.47575915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46409351 PAW double counting = 18982.12935649 -18837.67352704 entropy T*S EENTRO = 0.04028312 eigenvalues EBANDS = -2155.31223641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17430275 eV energy without entropy = -383.21458586 energy(sigma->0) = -383.18773045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.5180611E-04 (-0.3359242E-06) number of electron 183.9999962 magnetization augmentation part 6.1501980 magnetization Broyden mixing: rms(total) = 0.22804E-03 rms(broyden)= 0.22780E-03 rms(prec ) = 0.25625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7350 8.6765 5.5579 2.9558 2.4882 2.0297 2.0297 1.4677 1.4677 1.2491 1.1553 1.1553 1.1056 1.1056 0.8812 0.8812 0.3402 0.4912 0.4912 0.9169 0.9169 0.9464 0.8235 0.7734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.47144898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46406547 PAW double counting = 18982.03125476 -18837.57548125 entropy T*S EENTRO = 0.04026400 eigenvalues EBANDS = -2155.31649530 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17435455 eV energy without entropy = -383.21461856 energy(sigma->0) = -383.18777589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 212 total energy-change (2. order) :-0.3380948E-04 (-0.1354076E-06) number of electron 183.9999962 magnetization augmentation part 6.1501966 magnetization Broyden mixing: rms(total) = 0.12053E-03 rms(broyden)= 0.12017E-03 rms(prec ) = 0.14424E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8156 8.9844 5.9710 3.8582 2.5090 2.5090 2.1658 1.6144 1.6144 1.1996 1.1996 1.0765 1.0765 1.0899 1.0899 0.8847 0.8847 0.3402 0.4912 0.4912 1.0890 0.9040 0.9040 0.8709 0.7573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.46896962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46410957 PAW double counting = 18982.01761897 -18837.56183126 entropy T*S EENTRO = 0.04025977 eigenvalues EBANDS = -2155.31906253 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17438836 eV energy without entropy = -383.21464813 energy(sigma->0) = -383.18780828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.3927859E-04 (-0.2874756E-06) number of electron 183.9999962 magnetization augmentation part 6.1502286 magnetization Broyden mixing: rms(total) = 0.18977E-03 rms(broyden)= 0.18957E-03 rms(prec ) = 0.20193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7581 9.0374 5.9712 3.8751 2.4777 2.4777 2.0266 1.5385 1.5385 1.3047 1.3047 1.0922 1.0922 0.8843 0.8843 1.0900 1.0900 0.3402 0.4912 0.4912 0.9806 0.9021 0.9021 0.8434 0.7438 0.5741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.46164114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46398995 PAW double counting = 18981.82000747 -18837.36417113 entropy T*S EENTRO = 0.04024663 eigenvalues EBANDS = -2155.32634617 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17442764 eV energy without entropy = -383.21467427 energy(sigma->0) = -383.18784318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1136261E-05 (-0.5966808E-07) number of electron 183.9999962 magnetization augmentation part 6.1502286 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15518.41178115 -Hartree energ DENC = -21853.46180242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46404913 PAW double counting = 18981.83243234 -18837.37660679 entropy T*S EENTRO = 0.04024345 eigenvalues EBANDS = -2155.32623122 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17442878 eV energy without entropy = -383.21467222 energy(sigma->0) = -383.18784326 -------------------------------------------------------------------------------------------------------- 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 -57.5997 2 -57.5375 3 -57.9188 4 -57.7026 5 -57.5052 6 -58.0411 7 -93.1743 8 -93.4249 9 -93.3008 10 -93.0183 11 -92.9721 12 -93.2221 13 -93.6008 14 -93.2922 15 -93.0536 16 -93.1787 17 -79.4775 18 -79.9253 19 -80.3852 20 -80.1266 21 -79.5394 22 -79.9219 23 -80.5129 24 -80.2923 25 -72.1877 26 -72.3663 27 -72.5103 28 -72.1564 29 -72.6376 30 -72.4156 31 -41.7097 32 -41.6233 33 -43.5294 34 -41.3528 35 -41.2963 36 -41.3816 37 -41.7585 38 -41.8360 39 -41.7942 40 -44.7261 41 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0.215E-04 -.928E-04 0.251E+02 -.371E+02 0.156E+01 -.281E+02 0.371E+02 -.133E+01 0.298E+01 0.116E-01 -.239E+00 0.679E-04 0.675E-05 -.465E-04 -.230E+02 -.653E+02 0.692E+00 0.240E+02 0.682E+02 -.154E+00 -.103E+01 -.286E+01 -.548E+00 -.266E-04 -.824E-04 -.611E-04 0.180E+02 0.320E+02 0.662E+02 -.216E+02 -.374E+02 -.694E+02 0.352E+01 0.541E+01 0.319E+01 -.846E-06 0.388E-04 -.764E-05 -.901E+02 -.253E+02 0.532E+02 0.968E+02 0.259E+02 -.557E+02 -.669E+01 -.568E+00 0.258E+01 -.439E-04 0.873E-05 0.779E-05 -.792E+02 0.412E+02 -.382E+02 0.836E+02 -.464E+02 0.402E+02 -.451E+01 0.521E+01 -.201E+01 -.290E-03 0.203E-03 -.156E-03 -.679E+02 -.731E+02 0.135E+02 0.714E+02 0.787E+02 -.162E+02 -.357E+01 -.556E+01 0.276E+01 -.254E-03 -.289E-03 0.482E-04 ----------------------------------------------------------------------------------------------- -.431E+02 0.221E+02 0.923E+02 0.227E-12 0.497E-12 -.327E-12 0.431E+02 -.220E+02 -.923E+02 0.395E-02 0.523E-02 0.347E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.81060 10.61876 6.34854 -0.005523 0.002582 0.005620 11.18818 8.43928 8.54537 -0.004679 0.000670 0.001392 13.92560 10.32723 6.19171 -0.020756 0.119537 -0.160491 17.44899 7.03480 4.62955 -0.003864 -0.005855 0.007939 15.53776 7.86653 6.93159 0.246785 -0.274327 0.342139 15.14328 5.04076 4.00623 0.001406 -0.004970 0.002590 10.23785 9.95864 8.01473 0.030790 0.009158 -0.004308 12.46534 11.46567 6.28435 -0.191067 0.197131 -0.013506 7.08089 9.63043 8.35470 0.019620 0.010627 -0.009112 5.41100 7.97029 10.20316 0.000231 -0.003555 0.009914 6.95995 6.65680 7.86634 0.002771 -0.010396 -0.001137 17.30407 7.70181 6.38663 0.188711 -0.002335 -0.025400 16.97026 5.25259 4.36079 0.001794 0.014107 -0.007716 19.29752 10.10238 6.88996 -0.010947 0.010986 -0.028501 19.02598 12.27851 8.95343 -0.075851 -0.030862 -0.090708 18.11519 12.79821 6.11079 -0.017381 -0.008908 -0.096164 10.33634 11.16417 9.14315 -0.000528 0.001894 0.003466 8.65199 9.51930 7.89524 -0.051438 -0.004651 0.006490 12.51535 12.34907 7.71241 -0.004573 0.022791 0.029375 12.47588 12.47972 4.96791 -0.039552 0.070990 -0.068305 18.16646 6.72417 7.40449 0.082311 -0.026036 0.020859 17.98497 9.20790 6.45901 -0.070408 -0.085545 -0.009005 17.42811 4.48011 5.77473 -0.012823 -0.005783 0.002570 17.86145 4.51279 3.16258 -0.005227 -0.003265 -0.005367 6.49206 8.05683 8.82593 -0.000114 -0.010584 -0.002404 6.99670 6.90407 6.16261 -0.005031 0.006008 -0.005820 3.98565 8.93661 10.09607 -0.003517 0.001478 -0.002855 18.82950 11.72482 7.29072 0.036078 -0.028260 0.138329 18.44593 12.41594 4.45869 -0.023037 0.016742 0.116324 20.60802 12.67188 9.49253 0.122986 0.037394 0.040075 10.79656 9.81008 5.59796 0.002442 0.001624 -0.000102 10.06224 11.36203 6.01855 -0.001480 -0.010612 0.001564 11.04985 11.80700 8.94745 0.002990 0.001498 -0.002893 11.08832 7.61941 7.81784 -0.001363 -0.003024 0.001581 10.80781 8.07821 9.51281 0.001618 -0.005333 0.003352 12.25948 8.65887 8.66970 0.002685 -0.001873 0.001087 14.89198 10.86189 6.18087 -0.094557 0.024845 0.020429 13.89301 9.70147 5.27732 -0.119440 0.218107 0.137346 13.95831 9.64160 7.05033 -0.263604 0.359180 -0.033910 13.27293 12.93586 7.86625 -0.009148 -0.000463 -0.005734 13.32714 12.65547 4.53776 -0.009290 0.009403 0.013631 6.90792 10.54422 9.52454 0.001627 -0.002737 -0.003577 6.31582 10.16225 7.18883 0.003669 -0.001409 0.000265 5.02423 6.53575 10.32569 0.004276 0.007257 0.000839 6.10203 8.45664 11.43217 0.001816 0.002965 -0.003069 8.33786 6.22278 8.24041 -0.005302 0.001274 -0.003707 5.96611 5.58827 8.17106 0.001021 0.002726 -0.000162 7.78962 7.38399 5.74356 0.002984 0.001824 -0.002392 6.14239 7.11732 5.65261 -0.000997 0.001656 0.000041 3.97988 9.88830 10.45258 0.002554 0.007996 0.000954 3.30552 8.81769 9.34942 0.002313 -0.000338 0.003249 16.86633 7.66973 3.94005 0.002169 0.000913 -0.003101 18.50861 7.13728 4.33558 0.003509 0.002826 -0.000352 18.11778 5.78171 7.14242 0.008608 -0.010596 0.004429 14.97226 8.51676 6.26894 0.236959 -0.304607 -0.141642 15.49223 8.30834 7.94559 0.049755 -0.107200 -0.151585 15.02550 6.89858 6.97027 0.009395 -0.209676 0.034828 14.86323 3.97846 3.93653 0.005468 0.003306 0.003017 14.86619 5.52399 3.05569 -0.003588 -0.002264 -0.002104 14.53062 5.49885 4.79737 0.001865 -0.006209 0.004836 17.50865 3.51312 5.74121 0.006426 0.005548 -0.000906 17.46551 4.43247 2.28159 0.000880 -0.000063 -0.001506 19.95693 9.52733 8.09880 0.008030 0.001019 0.014594 20.24855 10.09511 5.73953 0.001446 -0.001243 0.000198 18.20049 13.52092 9.05152 0.003238 -0.016464 -0.011462 18.53497 11.21742 9.87958 0.002759 0.009318 -0.034186 16.62285 12.77988 6.22521 -0.021595 0.007701 -0.008276 18.62310 14.17362 6.38270 0.000883 0.021011 -0.010503 17.95684 11.64184 4.01568 -0.004580 -0.008072 -0.020560 19.39634 12.48353 4.10166 0.014931 -0.006867 -0.015034 21.25029 11.92999 9.76276 -0.017071 0.008096 -0.002125 21.11778 13.45441 9.08693 -0.021466 -0.017807 0.016367 ----------------------------------------------------------------------------------- total drift: 0.002105 0.027380 0.006057 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1744287759 eV energy without entropy= -383.2146722249 energy(sigma->0) = -383.18784326 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.494 0.013 2.178 2 0.672 1.504 0.017 2.194 3 0.675 1.509 0.017 2.202 4 0.672 1.491 0.013 2.176 5 0.675 1.519 0.017 2.212 6 0.672 1.504 0.017 2.192 7 0.666 0.959 0.335 1.961 8 0.673 0.967 0.321 1.961 9 0.674 0.965 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.679 0.981 0.235 1.895 12 0.668 0.961 0.335 1.964 13 0.672 0.958 0.318 1.948 14 0.674 0.967 0.273 1.914 15 0.678 0.981 0.238 1.896 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 4.202 18 1.233 2.980 0.004 4.217 19 1.243 2.949 0.010 4.202 20 1.245 2.945 0.011 4.200 21 1.245 2.948 0.011 4.203 22 1.235 2.973 0.005 4.213 23 1.242 2.951 0.010 4.203 24 1.245 2.944 0.010 4.200 25 0.976 2.190 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.238 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.963 2.233 0.014 3.211 30 0.963 2.238 0.014 3.215 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 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 0.160 0.002 0.000 0.162 38 0.161 0.002 0.000 0.163 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 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 0.161 54 0.149 0.006 0.000 0.155 55 0.165 0.003 0.000 0.168 56 0.160 0.002 0.000 0.162 57 0.163 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 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 0.152 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 55.80 3.04 91.95 total amount of memory used by VASP MPI-rank0 1508493. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8015. 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): 313.455 User time (sec): 309.328 System time (sec): 4.127 Elapsed time (sec): 313.551 Maximum memory used (kb): 2924516. Average memory used (kb): N/A Minor page faults: 240477 Major page faults: 0 Voluntary context switches: 3712