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 00:50:02 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 1.10 8 1.86 7 1.88 2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87 3 0.463 0.518 0.412- 39 1.09 37 1.10 38 1.10 8 1.84 4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.519 0.391 0.463- 55 1.08 57 1.09 56 1.10 12 1.84 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 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.84 1 1.86 9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.180 0.398 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 1.84 4 1.88 13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74 15 0.634 0.614 0.597- 66 1.49 65 1.50 30 1.72 28 1.76 16 0.604 0.640 0.408- 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 0.430- 14 1.65 12 1.65 23 0.581 0.224 0.385- 61 0.97 13 1.68 24 0.595 0.226 0.211- 62 0.97 13 1.67 25 0.216 0.403 0.588- 9 1.75 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 0.298- 69 1.02 70 1.02 16 1.73 30 0.687 0.634 0.633- 72 1.01 71 1.01 15 1.72 31 0.360 0.490 0.373- 1 1.10 32 0.335 0.568 0.401- 1 1.10 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 0.486 0.352- 3 1.10 39 0.464 0.484 0.470- 3 1.09 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 0.168 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 0.384 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 0.501 0.423 0.418- 5 1.08 56 0.517 0.415 0.529- 5 1.10 57 0.501 0.344 0.465- 5 1.09 58 0.495 0.199 0.262- 6 1.10 59 0.495 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 0.477 0.540- 14 1.49 64 0.675 0.505 0.383- 14 1.49 65 0.607 0.676 0.603- 15 1.50 66 0.618 0.561 0.658- 15 1.49 67 0.554 0.639 0.415- 16 1.50 68 0.621 0.709 0.425- 16 1.49 69 0.598 0.582 0.268- 29 1.02 70 0.647 0.624 0.273- 29 1.02 71 0.708 0.597 0.651- 30 1.01 72 0.704 0.673 0.606- 30 1.01 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) 0.360433010 0.530738720 0.423280300 0.373019210 0.421741910 0.569724100 0.463450090 0.518125070 0.412104050 0.581560530 0.351966780 0.308654230 0.518949440 0.391428250 0.463312140 0.504704680 0.252252240 0.267077690 0.341343810 0.497737260 0.534353080 0.415035450 0.574166420 0.418731730 0.236111130 0.481282010 0.556983630 0.180459220 0.398329970 0.680224440 0.232077310 0.332608300 0.524371570 0.577110820 0.384913490 0.425919110 0.565600220 0.262885670 0.290666180 0.643165230 0.505267570 0.459243870 0.634288700 0.614218120 0.596845980 0.603716050 0.640093140 0.407719610 0.344635340 0.558004130 0.609554000 0.288417620 0.475766750 0.526381470 0.417234520 0.617301020 0.514367770 0.415760380 0.624143270 0.330737100 0.605823830 0.336299440 0.493716970 0.599279710 0.460463730 0.430493330 0.580792400 0.224210850 0.384955080 0.595272790 0.225845410 0.210810730 0.216487780 0.402592880 0.588399830 0.233296560 0.345024050 0.410825390 0.132929040 0.446640960 0.673101120 0.627521130 0.586331730 0.486160990 0.614794840 0.620908400 0.297611400 0.686969700 0.633889160 0.633038670 0.359972160 0.490298880 0.373209320 0.335482640 0.567831750 0.401261660 0.368419940 0.590156270 0.596495440 0.369684240 0.380743140 0.521218710 0.360347140 0.403672770 0.634217650 0.408740580 0.432715000 0.578003560 0.496206280 0.542994410 0.412262430 0.462671160 0.485979360 0.352448240 0.464135920 0.484492950 0.469604110 0.442492900 0.646606180 0.524382620 0.444298320 0.632630730 0.302638820 0.230354330 0.526994880 0.634953400 0.210621790 0.507906780 0.479253630 0.167570980 0.326596910 0.688409360 0.203491800 0.422643030 0.762151590 0.277996110 0.310927620 0.549343240 0.198955090 0.279212130 0.544756610 0.259739930 0.368996760 0.382905250 0.204819990 0.355669410 0.376857380 0.132757230 0.494244150 0.696853610 0.110269490 0.440667080 0.623317720 0.562139800 0.383699650 0.262616800 0.616881630 0.357084280 0.289014200 0.603873160 0.289264270 0.476181960 0.500596370 0.423020750 0.417633700 0.516500270 0.415180650 0.529013010 0.500880910 0.344077580 0.464972720 0.495383290 0.199140240 0.262451370 0.495446280 0.276383330 0.203701010 0.484285490 0.275106160 0.319859540 0.583572790 0.175885030 0.382726360 0.582104680 0.221832710 0.152066350 0.665165960 0.476596440 0.539946610 0.674861290 0.504982270 0.382601950 0.606571850 0.676175320 0.603302250 0.617727520 0.561093160 0.658358340 0.553936060 0.639234350 0.414884510 0.620681130 0.708957810 0.425332260 0.598453350 0.582277550 0.267518040 0.646502800 0.624367030 0.273316060 0.708209420 0.596762370 0.650799380 0.703789330 0.672848510 0.605879980 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) 0.36043301 0.53073872 0.42328030 0.37301921 0.42174191 0.56972410 0.46345009 0.51812507 0.41210405 0.58156053 0.35196678 0.30865423 0.51894944 0.39142825 0.46331214 0.50470468 0.25225224 0.26707769 0.34134381 0.49773726 0.53435308 0.41503545 0.57416642 0.41873173 0.23611113 0.48128201 0.55698363 0.18045922 0.39832997 0.68022444 0.23207731 0.33260830 0.52437157 0.57711082 0.38491349 0.42591911 0.56560022 0.26288567 0.29066618 0.64316523 0.50526757 0.45924387 0.63428870 0.61421812 0.59684598 0.60371605 0.64009314 0.40771961 0.34463534 0.55800413 0.60955400 0.28841762 0.47576675 0.52638147 0.41723452 0.61730102 0.51436777 0.41576038 0.62414327 0.33073710 0.60582383 0.33629944 0.49371697 0.59927971 0.46046373 0.43049333 0.58079240 0.22421085 0.38495508 0.59527279 0.22584541 0.21081073 0.21648778 0.40259288 0.58839983 0.23329656 0.34502405 0.41082539 0.13292904 0.44664096 0.67310112 0.62752113 0.58633173 0.48616099 0.61479484 0.62090840 0.29761140 0.68696970 0.63388916 0.63303867 0.35997216 0.49029888 0.37320932 0.33548264 0.56783175 0.40126166 0.36841994 0.59015627 0.59649544 0.36968424 0.38074314 0.52121871 0.36034714 0.40367277 0.63421765 0.40874058 0.43271500 0.57800356 0.49620628 0.54299441 0.41226243 0.46267116 0.48597936 0.35244824 0.46413592 0.48449295 0.46960411 0.44249290 0.64660618 0.52438262 0.44429832 0.63263073 0.30263882 0.23035433 0.52699488 0.63495340 0.21062179 0.50790678 0.47925363 0.16757098 0.32659691 0.68840936 0.20349180 0.42264303 0.76215159 0.27799611 0.31092762 0.54934324 0.19895509 0.27921213 0.54475661 0.25973993 0.36899676 0.38290525 0.20481999 0.35566941 0.37685738 0.13275723 0.49424415 0.69685361 0.11026949 0.44066708 0.62331772 0.56213980 0.38369965 0.26261680 0.61688163 0.35708428 0.28901420 0.60387316 0.28926427 0.47618196 0.50059637 0.42302075 0.41763370 0.51650027 0.41518065 0.52901301 0.50088091 0.34407758 0.46497272 0.49538329 0.19914024 0.26245137 0.49544628 0.27638333 0.20370101 0.48428549 0.27510616 0.31985954 0.58357279 0.17588503 0.38272636 0.58210468 0.22183271 0.15206635 0.66516596 0.47659644 0.53994661 0.67486129 0.50498227 0.38260195 0.60657185 0.67617532 0.60330225 0.61772752 0.56109316 0.65835834 0.55393606 0.63923435 0.41488451 0.62068113 0.70895781 0.42533226 0.59845335 0.58227755 0.26751804 0.64650280 0.62436703 0.27331606 0.70820942 0.59676237 0.65079938 0.70378933 0.67284851 0.60587998 position of ions in cartesian coordinates (Angst): 10.81299030 10.61477440 6.34920450 11.19057630 8.43483820 8.54586150 13.90350270 10.36250140 6.18156075 17.44681590 7.03933560 4.62981345 15.56848320 7.82856500 6.94968210 15.14114040 5.04504480 4.00616535 10.24031430 9.95474520 8.01529620 12.45106350 11.48332840 6.28097595 7.08333390 9.62564020 8.35475445 5.41377660 7.96659940 10.20336660 6.96231930 6.65216600 7.86557355 17.31332460 7.69826980 6.38878665 16.96800660 5.25771340 4.35999270 19.29495690 10.10535140 6.88865805 19.02866100 12.28436240 8.95268970 18.11148150 12.80186280 6.11579415 10.33906020 11.16008260 9.14331000 8.65252860 9.51533500 7.89572205 12.51703560 12.34602040 7.71551655 12.47281140 12.48286540 4.96105650 18.17471490 6.72598880 7.40575455 17.97839130 9.20927460 6.45739995 17.42377200 4.48421700 5.77432620 17.85818370 4.51690820 3.16216095 6.49463340 8.05185760 8.82599745 6.99889680 6.90048100 6.16238085 3.98787120 8.93281920 10.09651680 18.82563390 11.72663460 7.29241485 18.44384520 12.41816800 4.46417100 20.60909100 12.67778320 9.49558005 10.79916480 9.80597760 5.59813980 10.06447920 11.35663500 6.01892490 11.05259820 11.80312540 8.94743160 11.09052720 7.61486280 7.81828065 10.81041420 8.07345540 9.51326475 12.26221740 8.65430000 8.67005340 14.88618840 10.85988820 6.18393645 13.88013480 9.71958720 5.28672360 13.92407760 9.68985900 7.04406165 13.27478700 12.93212360 7.86573930 13.32894960 12.65261460 4.53958230 6.91062990 10.53989760 9.52430100 6.31865370 10.15813560 7.18880445 5.02712940 6.53193820 10.32614040 6.10475400 8.45286060 11.43227385 8.33988330 6.21855240 8.24014860 5.96865270 5.58424260 8.17134915 7.79219790 7.37993520 5.74357875 6.14459970 7.11338820 5.65286070 3.98271690 9.88488300 10.45280415 3.30808470 8.81334160 9.34976580 16.86419400 7.67399300 3.93925200 18.50644890 7.14168560 4.33521300 18.11619480 5.78528540 7.14272940 15.01789110 8.46041500 6.26450550 15.49500810 8.30361300 7.93519515 15.02642730 6.88155160 6.97459080 14.86149870 3.98280480 3.93677055 14.86338840 5.52766660 3.05551515 14.52856470 5.50212320 4.79789310 17.50718370 3.51770060 5.74089540 17.46314040 4.43665420 2.28099525 19.95497880 9.53192880 8.09919915 20.24583870 10.09964540 5.73902925 18.19715550 13.52350640 9.04953375 18.53182560 11.22186320 9.87537510 16.61808180 12.78468700 6.22326765 18.62043390 14.17915620 6.37998390 17.95360050 11.64555100 4.01277060 19.39508400 12.48734060 4.09974090 21.24628260 11.93524740 9.76199070 21.11367990 13.45697020 9.08819970 -------------------------------------------------------------------------------------------------------- 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 1508491. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8013. 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 2412 Maximum index for augmentation-charges 4248 (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) : 0.1508845E+04 (-0.4357349E+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 = 15523.10471064 -Hartree energ DENC = -21036.51592483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26177481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00504923 eigenvalues EBANDS = -1047.85033920 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1508.84512437 eV energy without entropy = 1508.85017360 energy(sigma->0) = 1508.84680744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1259137E+04 (-0.1184244E+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 = 15523.10471064 -Hartree energ DENC = -21036.51592483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26177481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04990238 eigenvalues EBANDS = -2307.04249705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 249.70791812 eV energy without entropy = 249.65801575 energy(sigma->0) = 249.69128400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6058471E+03 (-0.6019069E+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 = 15523.10471064 -Hartree energ DENC = -21036.51592483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26177481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03460822 eigenvalues EBANDS = -2912.87429274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -356.13917173 eV energy without entropy = -356.17377994 energy(sigma->0) = -356.15070780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7697926E+02 (-0.7665927E+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 = 15523.10471064 -Hartree energ DENC = -21036.51592483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26177481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03051284 eigenvalues EBANDS = -2989.84946229 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.11843665 eV energy without entropy = -433.14894949 energy(sigma->0) = -433.12860760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1805527E+01 (-0.1802512E+01) number of electron 184.0000002 magnetization augmentation part 8.2920497 magnetization Broyden mixing: rms(total) = 0.42744E+01 rms(broyden)= 0.42719E+01 rms(prec ) = 0.44342E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21036.51592483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.26177481 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03072388 eigenvalues EBANDS = -2991.65520046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.92396378 eV energy without entropy = -434.95468766 energy(sigma->0) = -434.93420508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.4614118E+02 (-0.1491650E+02) number of electron 183.9999998 magnetization augmentation part 6.4081613 magnetization Broyden mixing: rms(total) = 0.20889E+01 rms(broyden)= 0.20881E+01 rms(prec ) = 0.21270E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1546 1.1546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21463.17312198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.57757752 PAW double counting = 10158.62763395 -10013.15677513 entropy T*S EENTRO = 0.04737312 eigenvalues EBANDS = -2539.05189119 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.78278748 eV energy without entropy = -388.83016060 energy(sigma->0) = -388.79857852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3520116E+01 (-0.1308659E+01) number of electron 183.9999998 magnetization augmentation part 6.1076775 magnetization Broyden mixing: rms(total) = 0.10418E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 1.2927 1.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21605.45798168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.86777977 PAW double counting = 15123.70495626 -14978.97992450 entropy T*S EENTRO = 0.04459010 eigenvalues EBANDS = -2400.78850717 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.26267098 eV energy without entropy = -385.30726108 energy(sigma->0) = -385.27753435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) : 0.1435371E+01 (-0.2228197E+00) number of electron 183.9999997 magnetization augmentation part 6.2052045 magnetization Broyden mixing: rms(total) = 0.42626E+00 rms(broyden)= 0.42621E+00 rms(prec ) = 0.44446E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 2.2849 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21675.65091421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.81152018 PAW double counting = 17379.53157955 -17235.01762577 entropy T*S EENTRO = 0.01677539 eigenvalues EBANDS = -2332.86505096 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.82729959 eV energy without entropy = -383.84407498 energy(sigma->0) = -383.83289138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5583428E+00 (-0.6229203E-01) number of electron 183.9999996 magnetization augmentation part 6.1750866 magnetization Broyden mixing: rms(total) = 0.97642E-01 rms(broyden)= 0.97568E-01 rms(prec ) = 0.11651E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4097 2.2638 1.0409 1.0409 1.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21757.07659215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.03702244 PAW double counting = 19087.25184577 -18943.04660054 entropy T*S EENTRO = 0.02911578 eigenvalues EBANDS = -2254.81016429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26895675 eV energy without entropy = -383.29807253 energy(sigma->0) = -383.27866201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.5540921E-01 (-0.1632158E-01) number of electron 183.9999996 magnetization augmentation part 6.1633661 magnetization Broyden mixing: rms(total) = 0.78238E-01 rms(broyden)= 0.78136E-01 rms(prec ) = 0.93163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 2.2670 1.3467 1.0058 1.0058 0.7141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21778.42806977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.57851781 PAW double counting = 19126.70346080 -18982.44285871 entropy T*S EENTRO = 0.04350527 eigenvalues EBANDS = -2234.01451917 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21354754 eV energy without entropy = -383.25705281 energy(sigma->0) = -383.22804929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1585969E-01 (-0.7741327E-02) number of electron 183.9999996 magnetization augmentation part 6.1614490 magnetization Broyden mixing: rms(total) = 0.58782E-01 rms(broyden)= 0.58671E-01 rms(prec ) = 0.73477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2661 2.1129 1.8749 1.1187 1.1187 0.8596 0.5121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21786.49839370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74312388 PAW double counting = 19134.72125168 -18990.42916932 entropy T*S EENTRO = 0.04309613 eigenvalues EBANDS = -2226.12401274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19768784 eV energy without entropy = -383.24078397 energy(sigma->0) = -383.21205322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1662557E-01 (-0.4446594E-02) number of electron 183.9999997 magnetization augmentation part 6.1635586 magnetization Broyden mixing: rms(total) = 0.53091E-01 rms(broyden)= 0.52948E-01 rms(prec ) = 0.65276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1764 2.1936 1.7117 1.1859 1.1859 0.9460 0.5060 0.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21802.31859275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.01924220 PAW double counting = 19122.00759470 -18977.65602453 entropy T*S EENTRO = 0.04317082 eigenvalues EBANDS = -2210.62286894 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18106228 eV energy without entropy = -383.22423310 energy(sigma->0) = -383.19545255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.2494908E-02 (-0.4070204E-02) number of electron 183.9999996 magnetization augmentation part 6.1631835 magnetization Broyden mixing: rms(total) = 0.41819E-01 rms(broyden)= 0.41590E-01 rms(prec ) = 0.53336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2367 2.5120 2.5120 1.0711 1.0711 0.9597 0.9597 0.4700 0.3380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21807.76966195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.12643219 PAW double counting = 19125.96141180 -18981.60290104 entropy T*S EENTRO = 0.04583459 eigenvalues EBANDS = -2205.28609919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17856737 eV energy without entropy = -383.22440195 energy(sigma->0) = -383.19384556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5666853E-02 (-0.3214549E-02) number of electron 183.9999997 magnetization augmentation part 6.1599473 magnetization Broyden mixing: rms(total) = 0.29230E-01 rms(broyden)= 0.29055E-01 rms(prec ) = 0.37419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2844 2.8682 2.6284 1.1302 1.1302 1.0571 1.0571 0.8912 0.5099 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21824.02645933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39859360 PAW double counting = 19105.58061178 -18961.18301141 entropy T*S EENTRO = 0.04560196 eigenvalues EBANDS = -2189.33465335 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17290052 eV energy without entropy = -383.21850248 energy(sigma->0) = -383.18810117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.6024460E-02 (-0.1267255E-02) number of electron 183.9999997 magnetization augmentation part 6.1564583 magnetization Broyden mixing: rms(total) = 0.17620E-01 rms(broyden)= 0.17600E-01 rms(prec ) = 0.23562E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3062 3.3119 2.5489 1.2819 1.2819 0.9733 0.9733 0.9393 0.9393 0.5200 0.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21835.35648235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54797916 PAW double counting = 19090.36013498 -18945.95041326 entropy T*S EENTRO = 0.04769157 eigenvalues EBANDS = -2178.17425129 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17892497 eV energy without entropy = -383.22661654 energy(sigma->0) = -383.19482216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1042807E-01 (-0.4583295E-03) number of electron 183.9999996 magnetization augmentation part 6.1568589 magnetization Broyden mixing: rms(total) = 0.16989E-01 rms(broyden)= 0.16901E-01 rms(prec ) = 0.21667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 3.4548 2.5312 1.4127 1.4127 1.0195 1.0195 1.0761 0.9330 0.5629 0.5629 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21842.95452951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.60359741 PAW double counting = 19069.11202129 -18924.69341653 entropy T*S EENTRO = 0.05110269 eigenvalues EBANDS = -2170.65454463 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18935304 eV energy without entropy = -383.24045573 energy(sigma->0) = -383.20638727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.7477354E-02 (-0.3518697E-03) number of electron 183.9999997 magnetization augmentation part 6.1567561 magnetization Broyden mixing: rms(total) = 0.10213E-01 rms(broyden)= 0.10174E-01 rms(prec ) = 0.13795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 4.0449 2.5503 1.9004 1.3006 1.0218 1.0327 1.0327 0.9042 0.9042 0.6007 0.6007 0.2921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21847.20702893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.62846220 PAW double counting = 19065.29139302 -18920.87275655 entropy T*S EENTRO = 0.05240259 eigenvalues EBANDS = -2166.43571895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19683040 eV energy without entropy = -383.24923298 energy(sigma->0) = -383.21429793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.8087299E-02 (-0.4078586E-03) number of electron 183.9999997 magnetization augmentation part 6.1571532 magnetization Broyden mixing: rms(total) = 0.13088E-01 rms(broyden)= 0.13056E-01 rms(prec ) = 0.14735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3080 4.1447 2.5113 2.1807 1.1491 1.1491 1.0427 1.0427 0.7369 0.7369 0.8533 0.5820 0.5820 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21852.00978483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64975111 PAW double counting = 19059.37475971 -18914.95277021 entropy T*S EENTRO = 0.05147688 eigenvalues EBANDS = -2161.66476658 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20491770 eV energy without entropy = -383.25639457 energy(sigma->0) = -383.22207666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.1220121E-02 (-0.2344881E-03) number of electron 183.9999997 magnetization augmentation part 6.1572639 magnetization Broyden mixing: rms(total) = 0.76646E-02 rms(broyden)= 0.76445E-02 rms(prec ) = 0.94671E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3264 4.6729 2.4153 2.4153 1.1480 1.1480 1.1122 1.1122 0.9091 0.9091 0.8481 0.5250 0.5314 0.5314 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21852.87131897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65742061 PAW double counting = 19059.71286936 -18915.29123161 entropy T*S EENTRO = 0.05223522 eigenvalues EBANDS = -2160.81252865 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20613782 eV energy without entropy = -383.25837303 energy(sigma->0) = -383.22354956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 268 total energy-change (2. order) :-0.4739214E-02 (-0.5117887E-04) number of electron 183.9999997 magnetization augmentation part 6.1569173 magnetization Broyden mixing: rms(total) = 0.45823E-02 rms(broyden)= 0.45807E-02 rms(prec ) = 0.61202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 5.5252 2.7322 2.3836 1.3172 1.3172 1.2730 0.8714 0.8714 0.9092 0.9092 0.7589 0.6523 0.6523 0.5591 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21854.95006198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66683580 PAW double counting = 19061.40998178 -18916.98764550 entropy T*S EENTRO = 0.05211660 eigenvalues EBANDS = -2158.74851997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21087703 eV energy without entropy = -383.26299363 energy(sigma->0) = -383.22824923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.6971023E-02 (-0.6930676E-04) number of electron 183.9999997 magnetization augmentation part 6.1563948 magnetization Broyden mixing: rms(total) = 0.34106E-02 rms(broyden)= 0.33996E-02 rms(prec ) = 0.41860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 6.4424 3.0254 2.4175 1.5612 1.3003 1.3003 0.9432 0.9432 1.0742 1.0742 0.7580 0.7580 0.6391 0.6391 0.5529 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21857.19321103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.67029348 PAW double counting = 19064.95997995 -18920.53760675 entropy T*S EENTRO = 0.05183760 eigenvalues EBANDS = -2156.51555753 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21784805 eV energy without entropy = -383.26968566 energy(sigma->0) = -383.23512726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.5249398E-02 (-0.3317232E-04) number of electron 183.9999997 magnetization augmentation part 6.1563263 magnetization Broyden mixing: rms(total) = 0.32750E-02 rms(broyden)= 0.32720E-02 rms(prec ) = 0.38113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5231 6.8046 3.3054 2.3763 2.0263 1.2779 1.2779 1.1720 1.1720 1.0168 1.0168 0.7697 0.7697 0.8491 0.6087 0.6087 0.5480 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.34360655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66594274 PAW double counting = 19067.23526618 -18922.81255536 entropy T*S EENTRO = 0.05171972 eigenvalues EBANDS = -2155.36628041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22309745 eV energy without entropy = -383.27481717 energy(sigma->0) = -383.24033736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.2785159E-02 (-0.1831245E-04) number of electron 183.9999997 magnetization augmentation part 6.1564036 magnetization Broyden mixing: rms(total) = 0.14286E-02 rms(broyden)= 0.14256E-02 rms(prec ) = 0.17501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5882 7.4853 3.6334 2.4182 2.4182 1.4352 1.4352 1.0565 1.0565 1.0934 1.0934 0.7970 0.7970 0.9235 0.8731 0.6151 0.6151 0.5496 0.2920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.63883670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.66117597 PAW double counting = 19068.47250638 -18924.04926733 entropy T*S EENTRO = 0.05184810 eigenvalues EBANDS = -2155.06972526 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22588261 eV energy without entropy = -383.27773071 energy(sigma->0) = -383.24316531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1364554E-02 (-0.9711629E-05) number of electron 183.9999997 magnetization augmentation part 6.1564012 magnetization Broyden mixing: rms(total) = 0.13735E-02 rms(broyden)= 0.13675E-02 rms(prec ) = 0.15514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6017 7.6286 4.0117 2.5318 2.5318 1.4459 1.4459 1.1028 1.1028 0.8048 0.8048 1.1148 0.9559 0.9559 0.9672 0.9672 0.2920 0.6099 0.6099 0.5489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.82554990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65875536 PAW double counting = 19068.31199502 -18923.88844269 entropy T*S EENTRO = 0.05195322 eigenvalues EBANDS = -2154.88237439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22724717 eV energy without entropy = -383.27920038 energy(sigma->0) = -383.24456490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.6706516E-03 (-0.3035748E-05) number of electron 183.9999997 magnetization augmentation part 6.1563353 magnetization Broyden mixing: rms(total) = 0.83306E-03 rms(broyden)= 0.83040E-03 rms(prec ) = 0.95984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6404 8.0547 4.3012 2.5062 2.5062 1.6686 1.6686 1.4425 1.0366 1.0366 1.1046 1.0398 1.0398 0.8063 0.8063 0.8642 0.8642 0.2920 0.6104 0.6104 0.5488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.87051121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65799958 PAW double counting = 19068.44446705 -18924.02102877 entropy T*S EENTRO = 0.05197959 eigenvalues EBANDS = -2154.83724029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22791782 eV energy without entropy = -383.27989741 energy(sigma->0) = -383.24524435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 244 total energy-change (2. order) :-0.4787104E-03 (-0.2806500E-05) number of electron 183.9999997 magnetization augmentation part 6.1562874 magnetization Broyden mixing: rms(total) = 0.48798E-03 rms(broyden)= 0.48514E-03 rms(prec ) = 0.56882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6518 8.2697 4.6811 2.5491 2.5491 2.0042 1.4687 1.4687 1.0933 1.0933 1.1411 1.1411 0.8193 0.8193 0.8953 0.8953 0.8692 0.8692 0.2920 0.6101 0.6101 0.5488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.96971994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65753114 PAW double counting = 19068.12941486 -18923.70606373 entropy T*S EENTRO = 0.05192411 eigenvalues EBANDS = -2154.73789919 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22839653 eV energy without entropy = -383.28032063 energy(sigma->0) = -383.24570456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1793930E-03 (-0.7084749E-06) number of electron 183.9999997 magnetization augmentation part 6.1562882 magnetization Broyden mixing: rms(total) = 0.44093E-03 rms(broyden)= 0.44030E-03 rms(prec ) = 0.49353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6561 8.4015 4.8991 2.6649 2.6649 1.7926 1.7926 1.1792 1.1792 1.2175 1.2175 1.0271 1.0271 1.1057 0.8106 0.8106 0.8972 0.8972 0.2920 0.7883 0.6106 0.6106 0.5486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.96093114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65679843 PAW double counting = 19067.95240313 -18923.52902864 entropy T*S EENTRO = 0.05193816 eigenvalues EBANDS = -2154.74617209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22857592 eV energy without entropy = -383.28051408 energy(sigma->0) = -383.24588864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 220 total energy-change (2. order) :-0.1002920E-03 (-0.5938635E-06) number of electron 183.9999997 magnetization augmentation part 6.1563337 magnetization Broyden mixing: rms(total) = 0.27596E-03 rms(broyden)= 0.27519E-03 rms(prec ) = 0.32280E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 8.5609 5.2499 2.8067 2.8067 2.1730 1.5518 1.5518 1.1505 1.1505 1.2126 1.2126 1.1178 0.9844 0.9844 0.8144 0.8144 0.9246 0.9246 0.2920 0.7972 0.6102 0.6102 0.5487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.95751994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65621454 PAW double counting = 19067.71124595 -18923.28780232 entropy T*S EENTRO = 0.05195261 eigenvalues EBANDS = -2154.74918329 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22867621 eV energy without entropy = -383.28062882 energy(sigma->0) = -383.24599375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.7792555E-04 (-0.3155984E-06) number of electron 183.9999997 magnetization augmentation part 6.1563220 magnetization Broyden mixing: rms(total) = 0.15988E-03 rms(broyden)= 0.15853E-03 rms(prec ) = 0.18685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6957 8.7174 5.5145 3.1565 2.5041 2.1156 2.1156 1.3592 1.3592 1.1455 1.1455 1.1606 1.1606 0.9845 0.9845 0.8132 0.8132 0.2920 0.9587 0.9020 0.9020 0.8240 0.5487 0.6101 0.6101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.97317311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65656770 PAW double counting = 19067.67455055 -18923.25118057 entropy T*S EENTRO = 0.05194437 eigenvalues EBANDS = -2154.73387931 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22875414 eV energy without entropy = -383.28069851 energy(sigma->0) = -383.24606893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2814705E-04 (-0.1304971E-06) number of electron 183.9999997 magnetization augmentation part 6.1563169 magnetization Broyden mixing: rms(total) = 0.89789E-04 rms(broyden)= 0.89666E-04 rms(prec ) = 0.11034E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7229 8.7402 5.8852 3.4062 2.5061 2.5061 2.0181 1.4673 1.4673 1.1226 1.1226 1.2028 1.2028 1.2165 0.9876 0.9876 0.8141 0.8141 0.2920 0.8870 0.8870 0.8857 0.8857 0.5487 0.6102 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.97458950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65655408 PAW double counting = 19067.69451788 -18923.27114693 entropy T*S EENTRO = 0.05194200 eigenvalues EBANDS = -2154.73247605 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22878228 eV energy without entropy = -383.28072429 energy(sigma->0) = -383.24609629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.2412551E-04 (-0.9444069E-07) number of electron 183.9999997 magnetization augmentation part 6.1563101 magnetization Broyden mixing: rms(total) = 0.67174E-04 rms(broyden)= 0.66930E-04 rms(prec ) = 0.79899E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7544 8.8795 6.1861 3.8594 2.5568 2.4175 2.4175 1.4199 1.4199 1.1530 1.1530 1.2060 1.2060 1.2810 1.2403 0.9903 0.9903 0.8138 0.8138 0.2920 0.9127 0.9127 0.8615 0.8615 0.6102 0.6102 0.5487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.97653716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65660748 PAW double counting = 19067.75070601 -18923.32734763 entropy T*S EENTRO = 0.05193914 eigenvalues EBANDS = -2154.73059049 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22880641 eV energy without entropy = -383.28074555 energy(sigma->0) = -383.24611946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1352540E-04 (-0.6155974E-07) number of electron 183.9999997 magnetization augmentation part 6.1563051 magnetization Broyden mixing: rms(total) = 0.59354E-04 rms(broyden)= 0.59297E-04 rms(prec ) = 0.64901E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7551 8.9279 6.3705 4.1359 2.6085 2.6085 2.2383 1.6482 1.3860 1.3860 1.1231 1.1231 1.2784 1.2784 0.2920 1.1866 0.8138 0.8138 0.9880 0.9880 0.5487 0.6102 0.6102 0.9888 0.8639 0.8639 0.8529 0.8529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.97782745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65661016 PAW double counting = 19067.73142223 -18923.30804597 entropy T*S EENTRO = 0.05194302 eigenvalues EBANDS = -2154.72933816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22881994 eV energy without entropy = -383.28076296 energy(sigma->0) = -383.24613428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4428379E-05 (-0.2201494E-07) number of electron 183.9999997 magnetization augmentation part 6.1563051 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15523.10471064 -Hartree energ DENC = -21858.97774846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.65661483 PAW double counting = 19067.73450763 -18923.31112309 entropy T*S EENTRO = 0.05194371 eigenvalues EBANDS = -2154.72943521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22882436 eV energy without entropy = -383.28076807 energy(sigma->0) = -383.24613893 -------------------------------------------------------------------------------------------------------- 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 -57.6134 2 -57.5531 3 -57.8065 4 -57.6686 5 -57.4485 6 -58.0181 7 -93.2033 8 -93.3739 9 -93.3430 10 -93.0770 11 -93.0284 12 -93.1471 13 -93.5728 14 -93.2584 15 -93.0547 16 -93.0628 17 -79.4987 18 -79.9620 19 -80.3976 20 -80.1134 21 -79.4861 22 -79.8793 23 -80.4823 24 -80.2693 25 -72.2594 26 -72.4324 27 -72.5796 28 -72.0918 29 -72.3979 30 -72.5456 31 -41.7264 32 -41.6555 33 -43.5462 34 -41.3663 35 -41.3115 36 -41.3873 37 -41.7001 38 -41.7872 39 -41.7341 40 -44.7474 41 -44.5507 42 -40.0997 43 -39.9972 44 -40.0698 45 -40.0710 46 -39.9794 47 -40.0595 48 -43.1378 49 -43.1546 50 -43.2645 51 -43.2808 52 -41.8024 53 -41.7019 54 -43.5960 55 -41.5882 56 -41.4440 57 -41.5091 58 -41.8006 59 -41.8566 60 -41.7938 61 -44.7956 62 -44.7065 63 -40.0429 64 -39.9780 65 -40.1022 66 -40.0466 67 -40.0664 68 -40.0533 69 -43.1122 70 -43.0862 71 -43.2764 72 -43.2918 E-fermi : -5.4263 XC(G=0): -1.0324 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0464 2.00000 2 -24.9210 2.00000 3 -24.4854 2.00000 4 -24.4091 2.00000 5 -24.2436 2.00000 6 -24.2148 2.00000 7 -23.7161 2.00000 8 -23.6870 2.00000 9 -20.7596 2.00000 10 -20.7548 2.00000 11 -20.5740 2.00000 12 -20.5450 2.00000 13 -19.8131 2.00000 14 -19.7448 2.00000 15 -17.4329 2.00000 16 -17.2748 2.00000 17 -16.9441 2.00000 18 -16.7194 2.00000 19 -16.4521 2.00000 20 -16.3186 2.00000 21 -13.7726 2.00000 22 -13.7046 2.00000 23 -13.4298 2.00000 24 -13.3447 2.00000 25 -13.0441 2.00000 26 -12.9601 2.00000 27 -12.5209 2.00000 28 -12.4247 2.00000 29 -12.3888 2.00000 30 -12.3816 2.00000 31 -11.8075 2.00000 32 -11.7803 2.00000 33 -11.6776 2.00000 34 -11.6765 2.00000 35 -11.5507 2.00000 36 -11.4883 2.00000 37 -10.6952 2.00000 38 -10.6805 2.00000 39 -10.3819 2.00000 40 -10.2923 2.00000 41 -10.0891 2.00000 42 -10.0113 2.00000 43 -9.8791 2.00000 44 -9.8709 2.00000 45 -9.8276 2.00000 46 -9.7985 2.00000 47 -9.7360 2.00000 48 -9.6245 2.00000 49 -9.4920 2.00000 50 -9.4704 2.00000 51 -9.4160 2.00000 52 -9.3704 2.00000 53 -9.2548 2.00000 54 -9.1993 2.00000 55 -9.1409 2.00000 56 -9.0869 2.00000 57 -8.8582 2.00000 58 -8.8336 2.00000 59 -8.7233 2.00000 60 -8.6683 2.00000 61 -8.6111 2.00000 62 -8.4963 2.00000 63 -8.3052 2.00000 64 -8.2644 2.00000 65 -8.2039 2.00000 66 -8.1803 2.00000 67 -8.0222 2.00000 68 -7.9590 2.00000 69 -7.8300 2.00000 70 -7.7825 2.00000 71 -7.6934 2.00000 72 -7.6178 2.00000 73 -7.4588 2.00000 74 -7.3861 2.00000 75 -7.3162 2.00000 76 -7.2933 2.00000 77 -7.2352 2.00000 78 -7.1315 2.00000 79 -7.0682 2.00000 80 -7.0597 2.00000 81 -6.8730 2.00000 82 -6.8184 2.00000 83 -6.7491 2.00000 84 -6.5464 2.00000 85 -6.3290 2.00000 86 -6.2433 2.00000 87 -6.0601 2.00007 88 -5.9756 2.00072 89 -5.6484 2.06625 90 -5.6453 2.06478 91 -5.5894 1.98790 92 -5.5557 1.88029 93 -0.9245 -0.00000 94 -0.6758 -0.00000 95 -0.5387 -0.00000 96 -0.4975 -0.00000 97 -0.3259 -0.00000 98 -0.2667 -0.00000 99 -0.0916 0.00000 100 -0.0184 0.00000 101 0.0741 0.00000 102 0.1959 0.00000 103 0.2172 0.00000 104 0.2469 0.00000 105 0.2903 0.00000 106 0.3488 0.00000 107 0.4012 0.00000 108 0.4326 0.00000 109 0.4900 0.00000 110 0.5213 0.00000 111 0.5306 0.00000 112 0.5742 0.00000 113 0.6185 0.00000 114 0.6711 0.00000 115 0.7036 0.00000 116 0.7216 0.00000 117 0.7344 0.00000 118 0.7957 0.00000 119 0.8274 0.00000 120 0.8497 0.00000 121 0.8623 0.00000 122 0.8862 0.00000 123 0.9038 0.00000 124 0.9370 0.00000 125 0.9907 0.00000 126 1.0324 0.00000 127 1.0519 0.00000 128 1.0650 0.00000 129 1.0881 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.005 13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005 -0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002 -0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441 -0.001 -0.001 8.448 0.004 -0.005 -18.667 -0.008 0.010 0.011 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004 0.005 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653 total augmentation occupancy for first ion, spin component: 1 7.286 -3.092 0.025 -0.194 -0.113 0.003 -0.030 -0.018 -3.092 1.338 -0.018 0.156 0.085 -0.002 0.017 0.010 0.025 -0.018 1.592 -0.005 0.005 0.137 0.005 -0.006 -0.194 0.156 -0.005 1.600 -0.006 0.005 0.129 0.002 -0.113 0.085 0.005 -0.006 1.599 -0.006 0.002 0.129 0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 3097.82648 5749.72194 6675.54407 1172.28523 1094.61654 -993.65346 Hartree 5151.29230 7783.02637 8924.65437 952.75397 930.21218 -947.64946 E(xc) -724.55901 -724.02854 -724.63990 0.62407 0.40441 0.02433 Local -10228.82613-15495.90793-17605.30058 -2082.81600 -2011.05865 1953.86372 n-local -63.08150 -64.06053 -66.23674 0.50655 0.62549 0.80786 augment 10.03771 9.35231 11.85711 -2.17639 -0.60818 -0.49414 Kinetic 2736.23338 2721.25447 2760.57935 -43.52720 -15.12764 -12.28046 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.3140263 -7.8791669 -10.7795729 -2.3497642 -0.9358443 0.6183945 in kB -1.4800605 -1.4026470 -1.9189764 -0.4183043 -0.1665987 0.1100864 external PRESSURE = -1.6005613 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.986E+02 -.165E+02 0.115E+03 -.972E+02 0.162E+02 -.112E+03 -.152E+01 0.287E+00 -.340E+01 -.218E-04 -.207E-04 0.296E-04 -.184E+02 0.129E+03 -.824E+02 0.167E+02 -.126E+03 0.816E+02 0.171E+01 -.246E+01 0.777E+00 -.762E-04 0.882E-05 0.481E-04 -.281E+02 -.531E+01 0.485E+02 0.257E+02 0.743E+01 -.482E+02 0.269E+01 -.233E+01 -.423E+00 -.167E-03 0.428E-05 0.163E-04 -.733E+02 -.472E+01 0.127E+03 0.722E+02 0.325E+01 -.124E+03 0.116E+01 0.145E+01 -.333E+01 -.780E-04 -.569E-04 0.772E-05 0.618E+02 0.622E+02 -.740E+02 -.587E+02 -.625E+02 0.733E+02 -.325E+01 0.217E+00 0.781E+00 -.903E-04 -.539E-04 0.447E-04 0.114E+03 0.960E+02 0.772E+02 -.111E+03 -.958E+02 -.763E+02 -.298E+01 -.200E+00 -.840E+00 -.496E-04 0.409E-04 0.345E-04 0.189E+02 0.218E+02 -.471E+01 -.152E+02 -.219E+02 0.466E+01 -.365E+01 0.109E+00 0.332E-01 -.141E-03 -.712E-04 0.596E-05 0.236E+02 -.348E+02 0.574E+02 -.220E+02 0.311E+02 -.586E+02 -.171E+01 0.388E+01 0.110E+01 -.889E-04 -.455E-04 -.117E-04 0.179E+03 -.127E+03 -.132E+02 -.181E+03 0.129E+03 0.138E+02 0.225E+01 -.205E+01 -.576E+00 0.327E-04 -.202E-03 0.470E-04 0.948E+02 0.764E+02 -.135E+03 -.952E+02 -.773E+02 0.137E+03 0.384E+00 0.883E+00 -.223E+01 0.331E-04 0.121E-03 -.169E-03 0.660E+02 0.185E+03 -.168E+02 -.654E+02 -.187E+03 0.161E+02 -.552E+00 0.237E+01 0.697E+00 -.352E-04 0.193E-03 0.125E-03 -.166E+02 0.398E+02 0.951E+01 0.138E+02 -.426E+02 -.915E+01 0.312E+01 0.278E+01 -.410E+00 -.867E-04 -.110E-03 0.412E-04 0.779E+01 0.565E+02 0.799E+02 -.102E+02 -.545E+02 -.808E+02 0.244E+01 -.199E+01 0.925E+00 -.629E-04 -.495E-05 -.124E-04 -.238E+03 0.105E+02 -.190E+02 0.241E+03 -.104E+02 0.198E+02 -.348E+01 -.844E-01 -.874E+00 0.549E-04 -.128E-03 0.771E-04 -.186E+02 -.784E+02 -.133E+03 0.175E+02 0.789E+02 0.136E+03 0.750E+00 -.547E+00 -.244E+01 0.710E-04 0.744E-04 0.147E-03 -.136E+02 -.184E+03 0.189E+02 0.130E+02 0.185E+03 -.199E+02 0.658E+00 -.147E+01 0.730E+00 -.143E-03 0.824E-04 0.202E-03 0.119E+03 -.187E+03 -.280E+03 -.144E+03 0.186E+03 0.309E+03 0.251E+02 0.145E+01 -.286E+02 -.138E-04 -.135E-03 0.299E-04 0.153E+03 -.285E+01 0.462E+02 -.151E+03 -.701E+01 -.573E+02 -.113E+01 0.986E+01 0.110E+02 -.894E-04 -.137E-03 0.682E-04 0.353E+01 -.258E+03 -.168E+03 -.323E+02 0.250E+03 0.186E+03 0.287E+02 0.827E+01 -.177E+02 -.149E-04 -.437E-04 0.718E-05 0.953E+02 -.241E+03 0.247E+03 -.131E+03 0.253E+03 -.255E+03 0.352E+02 -.116E+02 0.794E+01 -.965E-04 -.142E-03 0.762E-04 -.239E+03 0.148E+03 -.256E+03 0.257E+03 -.131E+03 0.285E+03 -.180E+02 -.173E+02 -.292E+02 -.970E-04 -.856E-04 0.928E-04 -.111E+03 -.597E+02 0.231E+02 0.989E+02 0.709E+02 -.296E+02 0.124E+02 -.112E+02 0.646E+01 -.921E-04 -.220E-03 0.884E-04 -.102E+03 0.262E+03 -.138E+03 0.107E+03 -.237E+03 0.163E+03 -.465E+01 -.246E+02 -.251E+02 -.108E-03 0.894E-05 0.664E-04 -.209E+03 0.187E+03 0.207E+03 0.242E+03 -.198E+03 -.193E+03 -.333E+02 0.104E+02 -.143E+02 -.706E-04 0.544E-04 0.549E-04 0.134E+03 0.644E+02 -.549E+02 -.133E+03 -.660E+02 0.555E+02 -.330E+00 0.156E+01 -.650E+00 -.628E-04 0.395E-04 0.288E-04 0.108E+03 0.134E+03 0.161E+03 -.105E+03 -.149E+03 -.158E+03 -.238E+01 0.152E+02 -.261E+01 -.244E-04 0.119E-03 0.159E-03 0.212E+03 -.302E+02 -.702E+02 -.212E+03 0.206E+02 0.795E+02 -.294E+00 0.961E+01 -.933E+01 0.147E-03 -.752E-05 -.125E-03 -.117E+03 -.102E+03 -.426E+02 0.117E+03 0.103E+03 0.427E+02 -.477E+00 -.781E+00 0.195E+00 -.579E-04 -.673E-04 0.255E-03 -.871E+02 -.135E+03 0.179E+03 0.791E+02 0.148E+03 -.179E+03 0.795E+01 -.137E+02 -.511E-01 0.291E-05 -.135E-03 0.144E-04 -.177E+03 -.952E+02 -.126E+03 0.167E+03 0.990E+02 0.137E+03 0.102E+02 -.375E+01 -.106E+02 0.509E-04 0.770E-04 0.105E-03 0.225E+02 0.432E+02 0.691E+02 -.226E+02 -.470E+02 -.727E+02 0.121E+00 0.384E+01 0.360E+01 -.660E-05 0.873E-05 0.102E-04 0.674E+02 -.540E+02 0.447E+02 -.710E+02 0.575E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.113E-04 -.243E-04 0.109E-04 -.374E+02 -.853E+02 -.295E+02 0.432E+02 0.906E+02 0.281E+02 -.580E+01 -.539E+01 0.143E+01 0.674E-05 -.895E-05 0.325E-05 0.444E+01 0.729E+02 0.258E+02 -.492E+01 -.769E+02 -.293E+02 0.483E+00 0.403E+01 0.350E+01 -.163E-04 0.333E-05 0.142E-04 0.136E+02 0.445E+02 -.729E+02 -.155E+02 -.463E+02 0.777E+02 0.184E+01 0.179E+01 -.474E+01 -.156E-04 -.177E-05 0.162E-04 -.505E+02 0.162E+02 -.328E+02 0.557E+02 -.152E+02 0.334E+02 -.521E+01 -.102E+01 -.652E+00 -.116E-04 0.140E-05 0.176E-04 -.486E+02 -.359E+02 0.797E+01 0.533E+02 0.384E+02 -.795E+01 -.484E+01 -.234E+01 -.411E-01 -.440E-04 -.244E-05 0.855E-05 0.509E+01 0.312E+02 0.674E+02 -.532E+01 -.342E+02 -.718E+02 0.862E-01 0.311E+01 0.432E+01 -.357E-04 -.600E-05 -.133E-04 -.163E+01 0.298E+02 -.449E+02 0.162E+01 -.331E+02 0.494E+02 -.182E+00 0.341E+01 -.434E+01 -.335E-04 -.334E-05 0.191E-04 -.703E+02 -.928E+02 -.369E+02 0.768E+02 0.979E+02 0.384E+02 -.640E+01 -.509E+01 -.148E+01 0.149E-04 0.153E-04 0.158E-04 -.708E+02 -.491E+02 0.721E+02 0.780E+02 0.508E+02 -.758E+02 -.722E+01 -.160E+01 0.380E+01 -.308E-04 -.295E-04 0.166E-04 0.308E+02 -.470E+02 -.380E+02 -.311E+02 0.489E+02 0.404E+02 0.308E+00 -.193E+01 -.241E+01 -.256E-05 -.453E-04 -.263E-05 0.529E+02 -.356E+02 0.374E+02 -.545E+02 0.367E+02 -.398E+02 0.158E+01 -.111E+01 0.242E+01 0.914E-07 -.357E-04 0.246E-04 0.331E+02 0.507E+02 -.234E+02 -.339E+02 -.537E+02 0.236E+02 0.819E+00 0.299E+01 -.287E+00 0.321E-04 0.478E-04 -.252E-04 0.306E+01 -.319E+01 -.555E+02 -.161E+01 0.418E+01 0.581E+02 -.144E+01 -.988E+00 -.256E+01 0.102E-04 -.278E-06 -.365E-04 -.175E+02 0.499E+02 -.141E+02 0.204E+02 -.508E+02 0.149E+02 -.284E+01 0.909E+00 -.782E+00 -.157E-04 0.276E-04 0.214E-04 0.403E+02 0.566E+02 -.516E+01 -.423E+02 -.589E+02 0.579E+01 0.205E+01 0.225E+01 -.632E+00 0.144E-04 0.449E-04 0.159E-04 -.339E+02 -.106E+02 0.612E+02 0.396E+02 0.139E+02 -.642E+02 -.566E+01 -.330E+01 0.299E+01 -.166E-04 0.108E-04 0.281E-04 0.843E+02 0.142E+01 0.623E+02 -.904E+02 -.135E-01 -.660E+02 0.603E+01 -.140E+01 0.365E+01 0.940E-05 0.181E-04 0.313E-04 0.343E+02 -.776E+02 -.371E+02 -.343E+02 0.843E+02 0.397E+02 0.663E-01 -.673E+01 -.262E+01 0.200E-04 -.102E-03 -.585E-04 0.843E+02 0.423E+01 0.468E+02 -.891E+02 -.512E+01 -.521E+02 0.487E+01 0.892E+00 0.524E+01 0.860E-04 0.178E-04 0.507E-04 0.171E+02 -.340E+02 0.691E+02 -.198E+02 0.371E+02 -.724E+02 0.272E+01 -.305E+01 0.329E+01 -.280E-04 -.905E-05 -.738E-05 -.845E+02 -.439E+01 0.445E+02 0.896E+02 0.491E+01 -.459E+02 -.506E+01 -.513E+00 0.143E+01 -.190E-04 -.149E-04 0.257E-05 -.324E+02 0.102E+03 -.195E+02 0.321E+02 -.110E+03 0.175E+02 0.358E+00 0.783E+01 0.202E+01 -.152E-04 -.610E-05 0.165E-04 0.328E+02 -.103E+02 0.321E+02 -.357E+02 0.137E+02 -.360E+02 0.292E+01 -.332E+01 0.354E+01 -.355E-04 -.268E-05 -.323E-05 0.954E+01 -.852E+01 -.764E+02 -.984E+01 0.108E+02 0.814E+02 0.366E+00 -.234E+01 -.488E+01 -.284E-04 -.712E-05 0.329E-04 0.435E+02 0.649E+02 -.198E+02 -.462E+02 -.700E+02 0.201E+02 0.278E+01 0.471E+01 -.151E+00 -.255E-04 -.185E-04 0.154E-04 0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.337E+00 -.254E-06 0.472E-04 0.133E-04 0.354E+02 -.638E+01 0.690E+02 -.368E+02 0.871E+01 -.736E+02 0.142E+01 -.233E+01 0.460E+01 -.837E-05 0.706E-05 0.249E-04 0.569E+02 0.543E+01 -.224E+02 -.599E+02 -.322E+01 0.263E+02 0.304E+01 -.222E+01 -.386E+01 -.245E-05 0.152E-05 -.518E-05 -.227E+02 0.128E+03 -.135E+02 0.235E+02 -.136E+03 0.134E+02 -.802E+00 0.825E+01 0.873E-01 -.131E-04 0.994E-05 0.154E-04 0.153E+02 0.307E+02 0.111E+03 -.184E+02 -.315E+02 -.119E+03 0.317E+01 0.810E+00 0.764E+01 0.322E-05 0.153E-04 0.451E-04 -.581E+02 0.211E+02 -.400E+02 0.595E+02 -.223E+02 0.425E+02 -.136E+01 0.125E+01 -.249E+01 0.106E-04 -.183E-04 0.151E-04 -.706E+02 0.157E+01 0.335E+02 0.726E+02 -.159E+01 -.359E+02 -.197E+01 0.849E-02 0.237E+01 0.199E-04 -.276E-04 0.136E-04 0.112E+02 -.523E+02 -.265E+02 -.128E+02 0.548E+02 0.268E+02 0.170E+01 -.253E+01 -.257E+00 -.119E-04 0.154E-04 0.164E-04 0.515E+00 0.132E+02 -.523E+02 -.153E+01 -.154E+02 0.543E+02 0.105E+01 0.219E+01 -.192E+01 -.977E-05 -.353E-05 0.137E-04 0.251E+02 -.371E+02 0.168E+01 -.281E+02 0.371E+02 -.144E+01 0.298E+01 0.912E-02 -.211E+00 -.593E-04 0.831E-05 0.371E-04 -.230E+02 -.653E+02 0.823E+00 0.240E+02 0.682E+02 -.279E+00 -.103E+01 -.286E+01 -.515E+00 -.102E-04 0.318E-04 0.441E-04 0.179E+02 0.316E+02 0.664E+02 -.214E+02 -.368E+02 -.696E+02 0.347E+01 0.531E+01 0.321E+01 -.723E-04 -.983E-04 -.601E-04 -.897E+02 -.253E+02 0.534E+02 0.961E+02 0.259E+02 -.559E+02 -.658E+01 -.567E+00 0.260E+01 0.973E-04 -.522E-05 -.398E-04 -.792E+02 0.416E+02 -.381E+02 0.838E+02 -.471E+02 0.402E+02 -.454E+01 0.531E+01 -.202E+01 -.277E-04 0.547E-04 -.132E-04 -.679E+02 -.734E+02 0.138E+02 0.716E+02 0.792E+02 -.167E+02 -.360E+01 -.565E+01 0.284E+01 -.240E-04 -.492E-04 0.441E-04 ----------------------------------------------------------------------------------------------- -.416E+02 0.214E+02 0.924E+02 -.483E-12 0.171E-12 -.597E-12 0.416E+02 -.213E+02 -.924E+02 -.166E-02 -.976E-03 0.194E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.81299 10.61477 6.34920 -0.096911 0.021426 0.001158 11.19058 8.43484 8.54586 -0.008234 0.006456 -0.003254 13.90350 10.36250 6.18156 0.334577 -0.210907 -0.051490 17.44682 7.03934 4.62981 0.020336 -0.022522 -0.028808 15.56848 7.82856 6.94968 -0.161735 -0.046208 0.063286 15.14114 5.04504 4.00617 -0.002308 0.000238 -0.000842 10.24031 9.95475 8.01530 0.024470 -0.001693 -0.008355 12.45106 11.48333 6.28098 -0.098159 0.129829 -0.037879 7.08333 9.62564 8.35475 0.000085 0.046498 -0.014047 5.41378 7.96660 10.20337 0.001978 -0.027237 0.022034 6.96232 6.65217 7.86557 0.006847 -0.023038 0.018433 17.31332 7.69827 6.38879 0.341285 -0.057450 -0.050623 16.96801 5.25771 4.35999 -0.003168 0.005017 0.005013 19.29496 10.10535 6.88866 -0.104786 0.009683 -0.043920 19.02866 12.28436 8.95269 -0.323193 -0.142430 -0.149483 18.11148 12.80186 6.11579 0.040244 -0.012551 -0.346822 10.33906 11.16008 9.14331 -0.004610 0.007273 0.006029 8.65253 9.51533 7.89572 0.023552 -0.004997 -0.001334 12.51704 12.34602 7.71552 -0.101611 0.113456 0.087674 12.47281 12.48287 4.96106 -0.164517 0.227875 -0.143186 18.17471 6.72599 7.40575 0.240495 -0.086756 0.051695 17.97839 9.20927 6.45740 0.026235 -0.011436 0.030517 17.42377 4.48422 5.77433 -0.009812 0.007195 0.000364 17.85818 4.51691 3.16216 0.007160 -0.006928 -0.004703 6.49463 8.05186 8.82600 -0.005838 -0.005838 -0.002380 6.99890 6.90048 6.16238 -0.000768 0.009017 -0.001580 3.98787 8.93282 10.09652 0.010073 0.006734 -0.001751 18.82563 11.72663 7.29241 0.115646 -0.011419 0.263075 18.44385 12.41817 4.46417 0.006228 -0.050934 0.014598 20.60909 12.67778 9.49558 -0.026196 0.014510 0.042585 10.79916 9.80598 5.59814 0.026142 0.026845 0.007044 10.06448 11.35664 6.01892 -0.066723 -0.012765 -0.003975 11.05260 11.80313 8.94743 0.001025 -0.001577 0.001199 11.09053 7.61486 7.81828 0.000416 0.000446 0.003240 10.81041 8.07346 9.51326 0.000815 -0.003663 0.004226 12.26222 8.65430 8.67005 -0.008399 -0.001873 -0.002623 14.88619 10.85989 6.18394 -0.061704 0.187140 -0.020114 13.88013 9.71959 5.28672 -0.146980 0.114991 -0.041964 13.92408 9.68986 7.04406 -0.195129 0.077359 0.126726 13.27479 12.93212 7.86574 0.019189 0.025602 0.005526 13.32895 12.65261 4.53958 0.007441 0.012482 0.006618 6.91063 10.53990 9.52430 -0.004562 -0.007921 0.000504 6.31865 10.15814 7.18880 -0.003768 -0.007117 0.004409 5.02713 6.53194 10.32614 0.001586 0.011739 0.001127 6.10475 8.45286 11.43227 0.004979 0.004986 -0.006443 8.33988 6.21855 8.24015 -0.002906 0.002888 -0.002192 5.96865 5.58424 8.17135 -0.003195 -0.000268 -0.003829 7.79220 7.37994 5.74358 0.003802 0.001626 -0.007114 6.14460 7.11339 5.65286 -0.011448 0.005773 -0.011246 3.98272 9.88488 10.45280 -0.001139 0.000469 -0.003727 3.30808 8.81334 9.34977 -0.004015 0.002545 -0.000237 16.86419 7.67399 3.93925 0.010407 0.002297 0.023723 18.50645 7.14169 4.33521 0.000741 -0.000492 -0.012652 18.11619 5.78529 7.14273 0.033826 -0.067046 0.017334 15.01789 8.46041 6.26451 -0.023514 0.051660 -0.279167 15.49501 8.30361 7.93520 0.067792 -0.058550 0.159918 15.02643 6.88155 6.97459 0.068293 -0.380856 0.131448 14.86150 3.98280 3.93677 0.007075 -0.003821 0.002355 14.86339 5.52767 3.05552 -0.006487 0.000366 -0.000155 14.52856 5.50212 4.79789 0.001076 -0.002139 0.003099 17.50718 3.51770 5.74090 0.005607 -0.002867 -0.003828 17.46314 4.43665 2.28100 -0.003463 -0.000086 -0.008955 19.95498 9.53193 8.09920 0.001486 -0.005435 0.002067 20.24584 10.09965 5.73903 0.003177 -0.012295 -0.004062 18.19716 13.52351 9.04953 0.038994 -0.008772 0.003438 18.53183 11.22186 9.87538 0.037398 0.033780 -0.008572 16.61808 12.78469 6.22327 -0.016925 0.005970 0.021287 18.62043 14.17916 6.37998 -0.003560 0.004976 0.029844 17.95360 11.64555 4.01277 0.054460 0.092411 0.077100 19.39508 12.48734 4.09974 -0.129255 -0.005495 0.069577 21.24628 11.93525 9.76199 0.107394 -0.101389 0.050495 21.11368 13.45697 9.08820 0.102682 0.135213 -0.047457 ----------------------------------------------------------------------------------- total drift: 0.005306 0.027497 -0.007887 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2288243642 eV energy without entropy= -383.2807680708 energy(sigma->0) = -383.24613893 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.496 0.013 2.180 2 0.672 1.504 0.017 2.193 3 0.676 1.520 0.018 2.214 4 0.672 1.492 0.013 2.177 5 0.677 1.532 0.018 2.227 6 0.672 1.504 0.017 2.193 7 0.666 0.959 0.334 1.959 8 0.674 0.977 0.330 1.982 9 0.675 0.966 0.273 1.913 10 0.678 0.982 0.237 1.898 11 0.680 0.981 0.235 1.896 12 0.669 0.971 0.342 1.981 13 0.672 0.958 0.318 1.949 14 0.673 0.965 0.271 1.909 15 0.678 0.981 0.237 1.897 16 0.679 0.978 0.240 1.896 17 1.244 2.948 0.010 4.202 18 1.233 2.980 0.004 4.217 19 1.242 2.952 0.010 4.204 20 1.245 2.949 0.011 4.204 21 1.245 2.950 0.011 4.206 22 1.235 2.972 0.005 4.212 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.010 4.200 25 0.976 2.189 0.006 3.171 26 0.963 2.237 0.014 3.214 27 0.962 2.237 0.014 3.213 28 0.974 2.199 0.006 3.178 29 0.962 2.233 0.014 3.208 30 0.965 2.240 0.014 3.219 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 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 0.161 0.002 0.000 0.163 38 0.162 0.002 0.000 0.164 39 0.163 0.002 0.000 0.166 40 0.154 0.006 0.000 0.161 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 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.150 0.006 0.000 0.156 55 0.166 0.003 0.000 0.169 56 0.162 0.002 0.000 0.164 57 0.163 0.002 0.000 0.166 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 0.164 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 0.151 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 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.162 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.86 3.06 92.04 total amount of memory used by VASP MPI-rank0 1508491. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8013. 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): 312.823 User time (sec): 308.241 System time (sec): 4.583 Elapsed time (sec): 312.907 Maximum memory used (kb): 2924672. Average memory used (kb): N/A Minor page faults: 252732 Major page faults: 0 Voluntary context switches: 3557