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 01:49:02 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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.371 0.427 0.569- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.86 4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.520 0.387 0.463- 55 1.09 57 1.10 56 1.10 12 1.86 6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.413 0.579 0.418- 20 1.67 19 1.68 1 1.86 3 1.86 9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.74 10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75 11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88 13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75 17 0.343 0.563 0.609- 33 0.98 7 1.65 18 0.287 0.480 0.526- 9 1.64 7 1.65 19 0.415 0.622 0.514- 40 0.97 8 1.68 20 0.414 0.630 0.330- 41 0.97 8 1.67 21 0.608 0.331 0.494- 54 0.98 12 1.65 22 0.601 0.456 0.431- 14 1.65 12 1.65 23 0.583 0.219 0.385- 61 0.97 13 1.68 24 0.597 0.221 0.211- 62 0.97 13 1.67 25 0.215 0.407 0.588- 9 1.74 10 1.75 11 1.76 26 0.231 0.350 0.410- 49 1.02 48 1.02 11 1.72 27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73 28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76 29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72 30 0.689 0.629 0.634- 72 1.02 71 1.02 15 1.72 31 0.358 0.495 0.373- 1 1.10 32 0.333 0.573 0.401- 1 1.10 33 0.367 0.595 0.596- 17 0.98 34 0.368 0.386 0.521- 2 1.10 35 0.359 0.408 0.634- 2 1.10 36 0.407 0.437 0.578- 2 1.10 37 0.494 0.549 0.412- 3 1.10 38 0.461 0.491 0.352- 3 1.10 39 0.462 0.489 0.470- 3 1.10 40 0.441 0.651 0.524- 19 0.97 41 0.442 0.638 0.302- 20 0.97 42 0.229 0.532 0.635- 9 1.49 43 0.209 0.513 0.479- 9 1.49 44 0.166 0.331 0.688- 10 1.49 45 0.202 0.427 0.762- 10 1.49 46 0.276 0.316 0.549- 11 1.49 47 0.197 0.284 0.545- 11 1.49 48 0.258 0.374 0.383- 26 1.02 49 0.203 0.360 0.377- 26 1.02 50 0.131 0.499 0.697- 27 1.02 51 0.108 0.445 0.623- 27 1.02 52 0.564 0.379 0.263- 4 1.10 53 0.619 0.352 0.289- 4 1.10 54 0.606 0.284 0.477- 21 0.98 55 0.502 0.419 0.417- 5 1.09 56 0.518 0.410 0.530- 5 1.10 57 0.503 0.338 0.466- 5 1.10 58 0.497 0.194 0.263- 6 1.10 59 0.497 0.272 0.204- 6 1.10 60 0.486 0.270 0.320- 6 1.10 61 0.585 0.171 0.383- 23 0.97 62 0.584 0.217 0.152- 24 0.97 63 0.667 0.472 0.540- 14 1.49 64 0.677 0.500 0.383- 14 1.49 65 0.608 0.671 0.603- 15 1.49 66 0.620 0.556 0.658- 15 1.49 67 0.556 0.635 0.415- 16 1.50 68 0.623 0.704 0.425- 16 1.49 69 0.600 0.578 0.268- 29 1.02 70 0.648 0.620 0.274- 29 1.02 71 0.710 0.592 0.651- 30 1.02 72 0.706 0.668 0.606- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.358453160 0.535642940 0.423009720 0.371187620 0.426520450 0.569430330 0.462129190 0.522404100 0.411866530 0.583457340 0.347151550 0.308826010 0.520378950 0.386724540 0.463415310 0.506534250 0.247468550 0.267299680 0.339502640 0.502448490 0.534100480 0.413134600 0.579162580 0.418285920 0.234278900 0.486052990 0.556681050 0.178643010 0.403083510 0.680041500 0.230234830 0.337390090 0.524145000 0.579354800 0.379886620 0.426163470 0.567417390 0.258089380 0.290891300 0.644910860 0.500418350 0.459631400 0.635987090 0.609361660 0.597060520 0.605485290 0.635284920 0.407713680 0.342841630 0.562693790 0.609329560 0.286655600 0.480334220 0.526078170 0.415233710 0.622418480 0.514361560 0.413621410 0.629795330 0.330132480 0.608131930 0.331229090 0.494158960 0.601171360 0.455655600 0.430850490 0.582533970 0.219405350 0.385206440 0.597165560 0.221248670 0.210961420 0.214653200 0.407392930 0.588150380 0.231464150 0.349612730 0.410499280 0.131105110 0.451353090 0.672898780 0.629363180 0.581538500 0.486514540 0.616678620 0.615775540 0.298126120 0.688772220 0.629270120 0.633612440 0.358195040 0.495186980 0.372995030 0.333446640 0.572585810 0.400944760 0.366591640 0.594915670 0.596212970 0.367849100 0.385510800 0.520967390 0.358524450 0.408449180 0.633941730 0.406889390 0.437499750 0.577704130 0.494400660 0.548519580 0.411896950 0.460588840 0.490923370 0.351747860 0.462120270 0.489133540 0.469902950 0.440679670 0.651494520 0.524138530 0.442437670 0.637507730 0.302454660 0.228553390 0.531771240 0.634624950 0.208818230 0.512695550 0.478932290 0.165786010 0.331383740 0.688200710 0.201705510 0.427484310 0.761913480 0.276168430 0.315719290 0.549049440 0.197105670 0.283990930 0.544508860 0.257879010 0.373755030 0.382660380 0.202987900 0.360459630 0.376605150 0.130939030 0.498986560 0.696551370 0.108462350 0.445429470 0.623073130 0.563979110 0.378955860 0.263002830 0.618729490 0.352301090 0.289169780 0.605807150 0.284227000 0.476502980 0.502159400 0.418735630 0.416924500 0.518426110 0.410208640 0.529952040 0.502975850 0.338282550 0.465778360 0.497245110 0.194330480 0.262738010 0.497220430 0.271582810 0.203948730 0.486144030 0.270282210 0.320160300 0.585459070 0.171105730 0.382927720 0.583928520 0.217066450 0.152303550 0.666991120 0.471811750 0.540240270 0.676642630 0.500191130 0.382905280 0.608425780 0.671311690 0.603393160 0.619584850 0.556342790 0.658361060 0.555715550 0.634569310 0.415115990 0.622506450 0.704214200 0.425460330 0.600236480 0.577631530 0.267799920 0.648207000 0.619598820 0.273681360 0.710109220 0.591910870 0.651112610 0.705728140 0.668248890 0.606138300 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) 0.35845316 0.53564294 0.42300972 0.37118762 0.42652045 0.56943033 0.46212919 0.52240410 0.41186653 0.58345734 0.34715155 0.30882601 0.52037895 0.38672454 0.46341531 0.50653425 0.24746855 0.26729968 0.33950264 0.50244849 0.53410048 0.41313460 0.57916258 0.41828592 0.23427890 0.48605299 0.55668105 0.17864301 0.40308351 0.68004150 0.23023483 0.33739009 0.52414500 0.57935480 0.37988662 0.42616347 0.56741739 0.25808938 0.29089130 0.64491086 0.50041835 0.45963140 0.63598709 0.60936166 0.59706052 0.60548529 0.63528492 0.40771368 0.34284163 0.56269379 0.60932956 0.28665560 0.48033422 0.52607817 0.41523371 0.62241848 0.51436156 0.41362141 0.62979533 0.33013248 0.60813193 0.33122909 0.49415896 0.60117136 0.45565560 0.43085049 0.58253397 0.21940535 0.38520644 0.59716556 0.22124867 0.21096142 0.21465320 0.40739293 0.58815038 0.23146415 0.34961273 0.41049928 0.13110511 0.45135309 0.67289878 0.62936318 0.58153850 0.48651454 0.61667862 0.61577554 0.29812612 0.68877222 0.62927012 0.63361244 0.35819504 0.49518698 0.37299503 0.33344664 0.57258581 0.40094476 0.36659164 0.59491567 0.59621297 0.36784910 0.38551080 0.52096739 0.35852445 0.40844918 0.63394173 0.40688939 0.43749975 0.57770413 0.49440066 0.54851958 0.41189695 0.46058884 0.49092337 0.35174786 0.46212027 0.48913354 0.46990295 0.44067967 0.65149452 0.52413853 0.44243767 0.63750773 0.30245466 0.22855339 0.53177124 0.63462495 0.20881823 0.51269555 0.47893229 0.16578601 0.33138374 0.68820071 0.20170551 0.42748431 0.76191348 0.27616843 0.31571929 0.54904944 0.19710567 0.28399093 0.54450886 0.25787901 0.37375503 0.38266038 0.20298790 0.36045963 0.37660515 0.13093903 0.49898656 0.69655137 0.10846235 0.44542947 0.62307313 0.56397911 0.37895586 0.26300283 0.61872949 0.35230109 0.28916978 0.60580715 0.28422700 0.47650298 0.50215940 0.41873563 0.41692450 0.51842611 0.41020864 0.52995204 0.50297585 0.33828255 0.46577836 0.49724511 0.19433048 0.26273801 0.49722043 0.27158281 0.20394873 0.48614403 0.27028221 0.32016030 0.58545907 0.17110573 0.38292772 0.58392852 0.21706645 0.15230355 0.66699112 0.47181175 0.54024027 0.67664263 0.50019113 0.38290528 0.60842578 0.67131169 0.60339316 0.61958485 0.55634279 0.65836106 0.55571555 0.63456931 0.41511599 0.62250645 0.70421420 0.42546033 0.60023648 0.57763153 0.26779992 0.64820700 0.61959882 0.27368136 0.71010922 0.59191087 0.65111261 0.70572814 0.66824889 0.60613830 position of ions in cartesian coordinates (Angst): 10.75359480 10.71285880 6.34514580 11.13562860 8.53040900 8.54145495 13.86387570 10.44808200 6.17799795 17.50372020 6.94303100 4.63239015 15.61136850 7.73449080 6.95122965 15.19602750 4.94937100 4.00949520 10.18507920 10.04896980 8.01150720 12.39403800 11.58325160 6.27428880 7.02836700 9.72105980 8.35021575 5.35929030 8.06167020 10.20062250 6.90704490 6.74780180 7.86217500 17.38064400 7.59773240 6.39245205 17.02252170 5.16178760 4.36336950 19.34732580 10.00836700 6.89447100 19.07961270 12.18723320 8.95590780 18.16455870 12.70569840 6.11570520 10.28524890 11.25387580 9.13994340 8.59966800 9.60668440 7.89117255 12.45701130 12.44836960 7.71542340 12.40864230 12.59590660 4.95198720 18.24395790 6.62458180 7.41238440 18.03514080 9.11311200 6.46275735 17.47601910 4.38810700 5.77809660 17.91496680 4.42497340 3.16442130 6.43959600 8.14785860 8.82225570 6.94392450 6.99225460 6.15748920 3.93315330 9.02706180 10.09348170 18.88089540 11.63077000 7.29771810 18.50035860 12.31551080 4.47189180 20.66316660 12.58540240 9.50418660 10.74585120 9.90373960 5.59492545 10.00339920 11.45171620 6.01417140 10.99774920 11.89831340 8.94319455 11.03547300 7.71021600 7.81451085 10.75573350 8.16898360 9.50912595 12.20668170 8.74999500 8.66556195 14.83201980 10.97039160 6.17845425 13.81766520 9.81846740 5.27621790 13.86360810 9.78267080 7.04854425 13.22039010 13.02989040 7.86207795 13.27313010 12.75015460 4.53681990 6.85660170 10.63542480 9.51937425 6.26454690 10.25391100 7.18398435 4.97358030 6.62767480 10.32301065 6.05116530 8.54968620 11.42870220 8.28505290 6.31438580 8.23574160 5.91317010 5.67981860 8.16763290 7.73637030 7.47510060 5.73990570 6.08963700 7.20919260 5.64907725 3.92817090 9.97973120 10.44827055 3.25387050 8.90858940 9.34609695 16.91937330 7.57911720 3.94504245 18.56188470 7.04602180 4.33754670 18.17421450 5.68454000 7.14754470 15.06478200 8.37471260 6.25386750 15.55278330 8.20417280 7.94928060 15.08927550 6.76565100 6.98667540 14.91735330 3.88660960 3.94107015 14.91661290 5.43165620 3.05923095 14.58432090 5.40564420 4.80240450 17.56377210 3.42211460 5.74391580 17.51785560 4.34132900 2.28455325 20.00973360 9.43623500 8.10360405 20.29927890 10.00382260 5.74357920 18.25277340 13.42623380 9.05089740 18.58754550 11.12685580 9.87541590 16.67146650 12.69138620 6.22673985 18.67519350 14.08428400 6.38190495 18.00709440 11.55263060 4.01699880 19.44621000 12.39197640 4.10522040 21.30327660 11.83821740 9.76668915 21.17184420 13.36497780 9.09207450 -------------------------------------------------------------------------------------------------------- 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 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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 2401 Maximum index for augmentation-charges 4247 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 306 total energy-change (2. order) : 0.1620685E+04 (-0.4228357E+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 = 15276.69871523 -Hartree energ DENC = -20793.54332202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96842236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01791365 eigenvalues EBANDS = -932.30645401 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1620.68522739 eV energy without entropy = 1620.66731374 energy(sigma->0) = 1620.67925617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1319631E+04 (-0.1241222E+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 = 15276.69871523 -Hartree energ DENC = -20793.54332202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96842236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00865816 eigenvalues EBANDS = -2251.92802560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 301.05440031 eV energy without entropy = 301.04574214 energy(sigma->0) = 301.05151425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) :-0.6590753E+03 (-0.6549529E+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 = 15276.69871523 -Hartree energ DENC = -20793.54332202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96842236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01333751 eigenvalues EBANDS = -2911.00803816 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -358.02093291 eV energy without entropy = -358.03427041 energy(sigma->0) = -358.02537874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.7523399E+02 (-0.7496009E+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 = 15276.69871523 -Hartree energ DENC = -20793.54332202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96842236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03011120 eigenvalues EBANDS = -2986.25880367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25492473 eV energy without entropy = -433.28503593 energy(sigma->0) = -433.26496180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.1687847E+01 (-0.1685439E+01) number of electron 184.0000007 magnetization augmentation part 8.2921903 magnetization Broyden mixing: rms(total) = 0.42681E+01 rms(broyden)= 0.42656E+01 rms(prec ) = 0.44282E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -20793.54332202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.96842236 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03030087 eigenvalues EBANDS = -2987.94683986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.94277124 eV energy without entropy = -434.97307211 energy(sigma->0) = -434.95287153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.4601632E+02 (-0.1505876E+02) number of electron 184.0000004 magnetization augmentation part 6.3934587 magnetization Broyden mixing: rms(total) = 0.20862E+01 rms(broyden)= 0.20854E+01 rms(prec ) = 0.21240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21219.99105485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.30105218 PAW double counting = 10132.97693571 -9987.49245570 entropy T*S EENTRO = 0.04438527 eigenvalues EBANDS = -2535.70573946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.92645603 eV energy without entropy = -388.97084130 energy(sigma->0) = -388.94125112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.3489299E+01 (-0.1258758E+01) number of electron 184.0000004 magnetization augmentation part 6.1025096 magnetization Broyden mixing: rms(total) = 0.10422E+01 rms(broyden)= 0.10420E+01 rms(prec ) = 0.10674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.2876 1.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21359.83099464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.48553448 PAW double counting = 15047.06647952 -14902.29718792 entropy T*S EENTRO = 0.04684864 eigenvalues EBANDS = -2399.84825778 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.43715687 eV energy without entropy = -385.48400551 energy(sigma->0) = -385.45277309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1417521E+01 (-0.2750519E+00) number of electron 184.0000004 magnetization augmentation part 6.1961444 magnetization Broyden mixing: rms(total) = 0.43243E+00 rms(broyden)= 0.43236E+00 rms(prec ) = 0.45078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.2519 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21430.38312767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.46553536 PAW double counting = 17280.02022007 -17135.46926514 entropy T*S EENTRO = 0.02027461 eigenvalues EBANDS = -2331.61369342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.01963537 eV energy without entropy = -384.03990999 energy(sigma->0) = -384.02639358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5721920E+00 (-0.6130078E-01) number of electron 184.0000005 magnetization augmentation part 6.1681087 magnetization Broyden mixing: rms(total) = 0.98207E-01 rms(broyden)= 0.98134E-01 rms(prec ) = 0.11755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.2854 1.0291 1.0291 1.2451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21509.64429842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.58045758 PAW double counting = 18941.92628798 -18797.67164247 entropy T*S EENTRO = 0.03601031 eigenvalues EBANDS = -2255.61467922 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44744342 eV energy without entropy = -383.48345373 energy(sigma->0) = -383.45944686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.5982107E-01 (-0.1598290E-01) number of electron 184.0000005 magnetization augmentation part 6.1544494 magnetization Broyden mixing: rms(total) = 0.74052E-01 rms(broyden)= 0.74009E-01 rms(prec ) = 0.88576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3070 2.2455 1.3345 0.8849 1.0351 1.0351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21532.61468021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.24346039 PAW double counting = 19042.93423496 -18898.63744261 entropy T*S EENTRO = 0.04356327 eigenvalues EBANDS = -2233.29717897 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38762235 eV energy without entropy = -383.43118562 energy(sigma->0) = -383.40214344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1399710E-01 (-0.4357278E-02) number of electron 184.0000005 magnetization augmentation part 6.1543143 magnetization Broyden mixing: rms(total) = 0.64104E-01 rms(broyden)= 0.63999E-01 rms(prec ) = 0.78750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 2.0922 1.7928 1.0781 1.0781 0.7631 0.7631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21543.37591859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42295187 PAW double counting = 19023.66404094 -18879.31381432 entropy T*S EENTRO = 0.04664320 eigenvalues EBANDS = -2222.75794918 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37362525 eV energy without entropy = -383.42026846 energy(sigma->0) = -383.38917299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.9666329E-02 (-0.1446341E-01) number of electron 184.0000004 magnetization augmentation part 6.1535565 magnetization Broyden mixing: rms(total) = 0.72248E-01 rms(broyden)= 0.71933E-01 rms(prec ) = 0.85229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 2.2368 2.2368 1.1156 1.1156 0.9312 0.9312 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21555.20810438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63638903 PAW double counting = 19013.77087580 -18869.38169529 entropy T*S EENTRO = 0.04541501 eigenvalues EBANDS = -2211.16725992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36395893 eV energy without entropy = -383.40937394 energy(sigma->0) = -383.37909726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.1258596E-01 (-0.6528228E-02) number of electron 184.0000005 magnetization augmentation part 6.1532130 magnetization Broyden mixing: rms(total) = 0.55049E-01 rms(broyden)= 0.54802E-01 rms(prec ) = 0.64442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1749 2.2375 2.2375 1.1752 1.1752 0.9764 0.9764 0.3107 0.3107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21569.26742917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90348259 PAW double counting = 19014.66693941 -18870.24180253 entropy T*S EENTRO = 0.04713738 eigenvalues EBANDS = -2197.40012145 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35137296 eV energy without entropy = -383.39851034 energy(sigma->0) = -383.36708542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) : 0.2515017E-02 (-0.3924683E-02) number of electron 184.0000005 magnetization augmentation part 6.1513474 magnetization Broyden mixing: rms(total) = 0.21648E-01 rms(broyden)= 0.21363E-01 rms(prec ) = 0.31697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2114 2.6952 2.6604 1.0302 1.0302 1.0516 1.0516 0.7458 0.3579 0.2795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21574.07771218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.99319288 PAW double counting = 19018.51107042 -18874.08268881 entropy T*S EENTRO = 0.04622106 eigenvalues EBANDS = -2192.67936213 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.34885794 eV energy without entropy = -383.39507901 energy(sigma->0) = -383.36426496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 292 total energy-change (2. order) :-0.2399964E-02 (-0.1080659E-02) number of electron 184.0000005 magnetization augmentation part 6.1501210 magnetization Broyden mixing: rms(total) = 0.19131E-01 rms(broyden)= 0.19116E-01 rms(prec ) = 0.26002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2298 3.0250 2.5302 1.1128 1.1128 1.1284 1.1284 0.9865 0.6691 0.3172 0.2877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21585.91665356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16458133 PAW double counting = 18996.95608552 -18852.49987719 entropy T*S EENTRO = 0.04637920 eigenvalues EBANDS = -2181.04219404 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.35125791 eV energy without entropy = -383.39763711 energy(sigma->0) = -383.36671764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.9111106E-02 (-0.7206104E-03) number of electron 184.0000005 magnetization augmentation part 6.1488855 magnetization Broyden mixing: rms(total) = 0.13052E-01 rms(broyden)= 0.13019E-01 rms(prec ) = 0.18498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 3.5671 2.5075 1.3772 1.3772 1.0578 1.0578 1.0109 0.8133 0.8133 0.3138 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21593.06917064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.23098839 PAW double counting = 18985.25433540 -18840.79356042 entropy T*S EENTRO = 0.04780807 eigenvalues EBANDS = -2173.97119064 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.36036901 eV energy without entropy = -383.40817708 energy(sigma->0) = -383.37630504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.1253620E-01 (-0.2842007E-03) number of electron 184.0000005 magnetization augmentation part 6.1482544 magnetization Broyden mixing: rms(total) = 0.10044E-01 rms(broyden)= 0.10014E-01 rms(prec ) = 0.13135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 4.2746 2.4496 2.3042 1.0901 1.0901 1.1261 1.1261 0.8415 0.8415 0.7935 0.3140 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21602.21488003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30369324 PAW double counting = 18968.54682822 -18824.08082778 entropy T*S EENTRO = 0.05008445 eigenvalues EBANDS = -2164.91822414 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.37290521 eV energy without entropy = -383.42298966 energy(sigma->0) = -383.38960003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.8864879E-02 (-0.3306335E-03) number of electron 184.0000005 magnetization augmentation part 6.1474512 magnetization Broyden mixing: rms(total) = 0.11577E-01 rms(broyden)= 0.11560E-01 rms(prec ) = 0.13404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 4.6168 2.4752 2.3615 1.1496 1.1496 1.0972 1.0972 0.8599 0.8599 0.8812 0.6888 0.3142 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21607.31922763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33603859 PAW double counting = 18966.14474060 -18821.68049398 entropy T*S EENTRO = 0.05202893 eigenvalues EBANDS = -2159.85527741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38177009 eV energy without entropy = -383.43379902 energy(sigma->0) = -383.39911307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4671565E-02 (-0.1521693E-03) number of electron 184.0000005 magnetization augmentation part 6.1480922 magnetization Broyden mixing: rms(total) = 0.97656E-02 rms(broyden)= 0.97615E-02 rms(prec ) = 0.11200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 4.8644 2.4788 2.4788 1.0327 1.0327 1.0485 1.0485 1.1098 1.1098 0.9143 0.9143 0.7339 0.3141 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21608.84848227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33373590 PAW double counting = 18965.84321658 -18821.37675104 entropy T*S EENTRO = 0.05219457 eigenvalues EBANDS = -2158.33077621 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38644166 eV energy without entropy = -383.43863622 energy(sigma->0) = -383.40383985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) :-0.2604266E-02 (-0.4214342E-04) number of electron 184.0000005 magnetization augmentation part 6.1477833 magnetization Broyden mixing: rms(total) = 0.67474E-02 rms(broyden)= 0.67429E-02 rms(prec ) = 0.80493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 5.2124 2.5694 2.3622 1.3801 1.3801 1.1074 1.1074 1.0536 1.0536 0.9310 0.9310 0.7071 0.3141 0.2905 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21609.98532241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33987522 PAW double counting = 18967.40885674 -18822.94283477 entropy T*S EENTRO = 0.05233483 eigenvalues EBANDS = -2157.20237636 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.38904592 eV energy without entropy = -383.44138075 energy(sigma->0) = -383.40649087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5625421E-02 (-0.5749214E-04) number of electron 184.0000005 magnetization augmentation part 6.1477368 magnetization Broyden mixing: rms(total) = 0.30097E-02 rms(broyden)= 0.29964E-02 rms(prec ) = 0.39634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 5.9296 2.7708 2.3339 1.5488 1.5488 1.2300 1.0708 1.0708 0.8839 0.8839 0.9523 0.9523 0.7079 0.7079 0.3141 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21611.28274646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33485940 PAW double counting = 18969.60472076 -18825.13697090 entropy T*S EENTRO = 0.05204100 eigenvalues EBANDS = -2155.90699597 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39467134 eV energy without entropy = -383.44671234 energy(sigma->0) = -383.41201834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3807974E-02 (-0.3568729E-04) number of electron 184.0000005 magnetization augmentation part 6.1480293 magnetization Broyden mixing: rms(total) = 0.31713E-02 rms(broyden)= 0.31628E-02 rms(prec ) = 0.37114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 6.1374 2.8827 2.3100 1.6982 1.6982 1.2084 1.2084 1.1390 1.1390 1.0066 1.0066 0.7577 0.7577 0.7749 0.7113 0.3141 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21612.22195017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33117156 PAW double counting = 18970.12503376 -18825.65631654 entropy T*S EENTRO = 0.05184836 eigenvalues EBANDS = -2154.96868711 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.39847932 eV energy without entropy = -383.45032767 energy(sigma->0) = -383.41576210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2454568E-02 (-0.1540770E-04) number of electron 184.0000005 magnetization augmentation part 6.1479127 magnetization Broyden mixing: rms(total) = 0.17070E-02 rms(broyden)= 0.17022E-02 rms(prec ) = 0.21999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 6.9715 3.4212 2.4009 1.8205 1.4891 1.4891 1.2080 1.2080 1.0685 1.0685 0.9668 0.9668 0.7457 0.7457 0.7383 0.7383 0.3141 0.2905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21612.52926098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32868345 PAW double counting = 18969.66656786 -18825.19810363 entropy T*S EENTRO = 0.05207414 eigenvalues EBANDS = -2154.66131556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40093389 eV energy without entropy = -383.45300803 energy(sigma->0) = -383.41829193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2656794E-02 (-0.1623227E-04) number of electron 184.0000005 magnetization augmentation part 6.1478451 magnetization Broyden mixing: rms(total) = 0.15877E-02 rms(broyden)= 0.15843E-02 rms(prec ) = 0.18274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5241 7.0657 3.4803 2.2780 1.7998 1.3916 1.3916 1.4468 1.1164 1.1164 1.2735 1.0976 1.0976 0.8392 0.8392 0.7044 0.7078 0.7078 0.2905 0.3141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.08892126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32560742 PAW double counting = 18971.67638880 -18827.20767121 entropy T*S EENTRO = 0.05193009 eigenvalues EBANDS = -2154.10134535 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40359068 eV energy without entropy = -383.45552077 energy(sigma->0) = -383.42090071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.7982715E-03 (-0.6301040E-05) number of electron 184.0000005 magnetization augmentation part 6.1478466 magnetization Broyden mixing: rms(total) = 0.12713E-02 rms(broyden)= 0.12684E-02 rms(prec ) = 0.14689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 7.4777 3.6591 2.3306 2.3306 1.6101 1.6101 1.1920 1.1920 1.1569 1.1569 1.0793 1.0793 0.2905 0.3141 0.7567 0.7567 0.7776 0.7776 0.6989 0.6502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.13390768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32427682 PAW double counting = 18971.43889308 -18826.96997372 entropy T*S EENTRO = 0.05205944 eigenvalues EBANDS = -2154.05615773 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40438895 eV energy without entropy = -383.45644840 energy(sigma->0) = -383.42174210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 252 total energy-change (2. order) :-0.6081737E-03 (-0.3798489E-05) number of electron 184.0000005 magnetization augmentation part 6.1478390 magnetization Broyden mixing: rms(total) = 0.90961E-03 rms(broyden)= 0.90709E-03 rms(prec ) = 0.10557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6037 7.8001 4.3114 2.6157 2.6157 1.4468 1.4468 1.5177 1.5177 1.0757 1.0757 1.1036 1.1036 0.9728 0.7874 0.7874 0.2905 0.3141 0.7852 0.7297 0.6905 0.6905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.24998422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32285362 PAW double counting = 18971.81331212 -18827.34419467 entropy T*S EENTRO = 0.05193100 eigenvalues EBANDS = -2153.93933580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40499713 eV energy without entropy = -383.45692812 energy(sigma->0) = -383.42230746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.5890229E-03 (-0.4108012E-05) number of electron 184.0000005 magnetization augmentation part 6.1478428 magnetization Broyden mixing: rms(total) = 0.62691E-03 rms(broyden)= 0.62439E-03 rms(prec ) = 0.71876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6092 8.2466 4.4649 2.4989 2.4989 1.6623 1.6623 1.4686 1.4686 1.1239 1.1239 1.1342 1.1342 0.2905 0.3141 0.9882 0.8813 0.8813 0.7528 0.7528 0.7475 0.7475 0.5595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.27618081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32152245 PAW double counting = 18971.41152849 -18826.94241344 entropy T*S EENTRO = 0.05202156 eigenvalues EBANDS = -2153.91248521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40558615 eV energy without entropy = -383.45760770 energy(sigma->0) = -383.42292667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) :-0.1105759E-03 (-0.5850762E-06) number of electron 184.0000005 magnetization augmentation part 6.1478148 magnetization Broyden mixing: rms(total) = 0.24648E-03 rms(broyden)= 0.24569E-03 rms(prec ) = 0.31902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6432 8.4300 4.9522 2.6083 2.6083 1.9415 1.9415 1.4271 1.4271 1.1427 1.1427 1.1345 1.0357 1.0357 1.0051 1.0051 0.2905 0.3141 0.7567 0.7567 0.7726 0.7726 0.7181 0.5739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.32595771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32163058 PAW double counting = 18971.55490730 -18827.08588737 entropy T*S EENTRO = 0.05198904 eigenvalues EBANDS = -2153.86279938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40569672 eV energy without entropy = -383.45768576 energy(sigma->0) = -383.42302640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 196 total energy-change (2. order) :-0.1780151E-03 (-0.7335564E-06) number of electron 184.0000005 magnetization augmentation part 6.1477989 magnetization Broyden mixing: rms(total) = 0.22578E-03 rms(broyden)= 0.22522E-03 rms(prec ) = 0.26546E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6556 8.5515 5.2722 2.7739 2.5576 1.8280 1.6891 1.6891 1.4393 1.4393 1.1624 1.1624 1.2312 1.0834 0.9613 0.9613 0.2905 0.3141 0.7555 0.7555 0.8479 0.8479 0.7687 0.7687 0.5825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.34326253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32141973 PAW double counting = 18971.50121358 -18827.03227894 entropy T*S EENTRO = 0.05197867 eigenvalues EBANDS = -2153.84536606 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40587474 eV energy without entropy = -383.45785341 energy(sigma->0) = -383.42320096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6531847E-04 (-0.3170389E-06) number of electron 184.0000005 magnetization augmentation part 6.1477949 magnetization Broyden mixing: rms(total) = 0.14242E-03 rms(broyden)= 0.14210E-03 rms(prec ) = 0.16699E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6917 8.6899 5.6123 3.1673 2.4639 2.4639 1.8059 1.8059 1.4514 1.4514 1.1433 1.1433 1.1725 1.0332 1.0332 0.2905 0.3141 1.0707 0.7577 0.7577 0.8718 0.8718 0.7986 0.7986 0.7423 0.5819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.35266859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32158963 PAW double counting = 18971.50503457 -18827.03613036 entropy T*S EENTRO = 0.05199070 eigenvalues EBANDS = -2153.83617684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40594006 eV energy without entropy = -383.45793075 energy(sigma->0) = -383.42327029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 204 total energy-change (2. order) :-0.4559934E-04 (-0.1947681E-06) number of electron 184.0000005 magnetization augmentation part 6.1477977 magnetization Broyden mixing: rms(total) = 0.11224E-03 rms(broyden)= 0.11220E-03 rms(prec ) = 0.12581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6846 8.8480 5.8030 3.5121 2.3594 2.1600 2.1600 1.4203 1.4203 1.3086 1.3086 1.3482 1.1540 1.1540 0.2905 0.3141 1.0636 1.0636 0.7572 0.7572 0.9400 0.9400 0.8298 0.8298 0.7364 0.7364 0.5857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.36007547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32162544 PAW double counting = 18971.44727602 -18826.97838085 entropy T*S EENTRO = 0.05198780 eigenvalues EBANDS = -2153.82883942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40598566 eV energy without entropy = -383.45797346 energy(sigma->0) = -383.42331492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9538509E-05 (-0.6591108E-07) number of electron 184.0000005 magnetization augmentation part 6.1477977 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15276.69871523 -Hartree energ DENC = -21613.36103237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.32165390 PAW double counting = 18971.41348190 -18826.94457694 entropy T*S EENTRO = 0.05198844 eigenvalues EBANDS = -2153.82793095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40599520 eV energy without entropy = -383.45798364 energy(sigma->0) = -383.42332468 -------------------------------------------------------------------------------------------------------- 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 -57.6209 2 -57.5428 3 -57.8418 4 -57.6812 5 -57.5164 6 -58.0231 7 -93.1937 8 -93.4305 9 -93.3449 10 -93.0725 11 -93.0216 12 -93.1905 13 -93.5852 14 -93.2492 15 -93.0459 16 -93.0630 17 -79.4884 18 -79.9554 19 -80.3911 20 -80.1268 21 -79.5322 22 -79.9017 23 -80.5025 24 -80.2777 25 -72.2528 26 -72.4227 27 -72.5723 28 -72.0882 29 -72.3942 30 -72.5424 31 -41.7286 32 -41.6616 33 -43.5325 34 -41.3572 35 -41.3032 36 -41.3834 37 -41.6972 38 -41.7614 39 -41.6945 40 -44.7279 41 -44.5292 42 -40.1017 43 -40.0016 44 -40.0715 45 -40.0659 46 -39.9709 47 -40.0514 48 -43.1215 49 -43.1418 50 -43.2576 51 -43.2736 52 -41.8164 53 -41.7228 54 -43.6237 55 -41.4580 56 -41.3445 57 -41.4203 58 -41.8062 59 -41.8612 60 -41.7942 61 -44.8137 62 -44.7155 63 -40.0422 64 -39.9544 65 -40.1089 66 -40.0723 67 -40.0736 68 -40.0400 69 -43.1595 70 -43.1269 71 -43.2222 72 -43.2365 E-fermi : -5.4193 XC(G=0): -1.0354 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0622 2.00000 2 -24.8938 2.00000 3 -24.4987 2.00000 4 -24.3937 2.00000 5 -24.2434 2.00000 6 -24.2333 2.00000 7 -23.7226 2.00000 8 -23.7052 2.00000 9 -20.7527 2.00000 10 -20.7251 2.00000 11 -20.5645 2.00000 12 -20.5583 2.00000 13 -19.8066 2.00000 14 -19.7385 2.00000 15 -17.3414 2.00000 16 -17.2575 2.00000 17 -16.8698 2.00000 18 -16.7213 2.00000 19 -16.4239 2.00000 20 -16.3205 2.00000 21 -13.7553 2.00000 22 -13.7106 2.00000 23 -13.4365 2.00000 24 -13.3032 2.00000 25 -13.0361 2.00000 26 -12.9610 2.00000 27 -12.5319 2.00000 28 -12.3969 2.00000 29 -12.3869 2.00000 30 -12.3474 2.00000 31 -11.7993 2.00000 32 -11.7835 2.00000 33 -11.6670 2.00000 34 -11.6293 2.00000 35 -11.5345 2.00000 36 -11.5314 2.00000 37 -10.6863 2.00000 38 -10.6821 2.00000 39 -10.3133 2.00000 40 -10.2812 2.00000 41 -10.0602 2.00000 42 -9.9904 2.00000 43 -9.8805 2.00000 44 -9.8698 2.00000 45 -9.8216 2.00000 46 -9.7953 2.00000 47 -9.7191 2.00000 48 -9.6302 2.00000 49 -9.4877 2.00000 50 -9.4860 2.00000 51 -9.4099 2.00000 52 -9.3716 2.00000 53 -9.2387 2.00000 54 -9.1826 2.00000 55 -9.1414 2.00000 56 -9.1168 2.00000 57 -8.8514 2.00000 58 -8.8354 2.00000 59 -8.7313 2.00000 60 -8.6706 2.00000 61 -8.6215 2.00000 62 -8.5053 2.00000 63 -8.2963 2.00000 64 -8.2779 2.00000 65 -8.1929 2.00000 66 -8.1778 2.00000 67 -8.0280 2.00000 68 -7.9894 2.00000 69 -7.8463 2.00000 70 -7.7705 2.00000 71 -7.6849 2.00000 72 -7.6131 2.00000 73 -7.4682 2.00000 74 -7.3979 2.00000 75 -7.3215 2.00000 76 -7.3116 2.00000 77 -7.2258 2.00000 78 -7.1266 2.00000 79 -7.0663 2.00000 80 -7.0602 2.00000 81 -6.8674 2.00000 82 -6.8203 2.00000 83 -6.7396 2.00000 84 -6.5845 2.00000 85 -6.3253 2.00000 86 -6.2364 2.00000 87 -6.0542 2.00007 88 -5.9842 2.00048 89 -5.6453 2.06779 90 -5.6423 2.06663 91 -5.5803 1.98272 92 -5.5492 1.88231 93 -0.9240 -0.00000 94 -0.6916 -0.00000 95 -0.5287 -0.00000 96 -0.4950 -0.00000 97 -0.3223 -0.00000 98 -0.2703 -0.00000 99 -0.0978 -0.00000 100 -0.0235 0.00000 101 0.0681 0.00000 102 0.1989 0.00000 103 0.2200 0.00000 104 0.2501 0.00000 105 0.2935 0.00000 106 0.3501 0.00000 107 0.4045 0.00000 108 0.4306 0.00000 109 0.4889 0.00000 110 0.5137 0.00000 111 0.5251 0.00000 112 0.5717 0.00000 113 0.6131 0.00000 114 0.6719 0.00000 115 0.7018 0.00000 116 0.7194 0.00000 117 0.7324 0.00000 118 0.7939 0.00000 119 0.8237 0.00000 120 0.8437 0.00000 121 0.8575 0.00000 122 0.8833 0.00000 123 0.9063 0.00000 124 0.9357 0.00000 125 0.9961 0.00000 126 1.0281 0.00000 127 1.0506 0.00000 128 1.0606 0.00000 129 1.0842 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 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004 13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006 0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005 -0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.441 0.002 -0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442 -0.001 -0.001 8.449 0.004 -0.005 -18.668 -0.008 0.010 0.011 0.014 0.004 8.441 0.002 -0.008 -18.654 -0.004 0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.655 total augmentation occupancy for first ion, spin component: 1 7.269 -3.082 0.022 -0.196 -0.113 0.003 -0.030 -0.018 -3.082 1.332 -0.016 0.158 0.083 -0.002 0.017 0.010 0.022 -0.016 1.593 -0.005 0.003 0.137 0.005 -0.006 -0.196 0.158 -0.005 1.600 -0.006 0.005 0.128 0.002 -0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128 0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001 -0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000 -0.018 0.010 -0.006 0.002 0.128 -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 3071.20864 5675.91091 6529.56686 1124.61076 1081.33095 -955.66153 Hartree 5134.11118 7707.52198 8771.71880 899.12022 916.50795 -913.11525 E(xc) -724.20815 -723.71638 -724.27704 0.66055 0.40236 0.01922 Local -10185.14494-15346.88635-17306.03730 -1980.99743 -1983.92184 1881.49395 n-local -63.44319 -63.68187 -66.03238 0.59027 0.61780 1.04966 augment 10.01591 9.34375 11.83827 -2.16661 -0.62427 -0.51170 Kinetic 2734.63815 2719.05802 2758.74191 -43.17884 -14.61986 -12.85501 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.0596632 -9.6872082 -11.7181401 -1.3610881 -0.3069117 0.4193319 in kB -1.7908183 -1.7245139 -2.0860598 -0.2423005 -0.0546363 0.0746493 external PRESSURE = -1.8671307 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 ----------------------------------------------------------------------------------------------- 0.949E+02 -.167E+02 0.116E+03 -.935E+02 0.165E+02 -.112E+03 -.139E+01 0.287E+00 -.343E+01 0.266E-03 0.228E-04 0.943E-05 -.211E+02 0.128E+03 -.807E+02 0.193E+02 -.125E+03 0.799E+02 0.171E+01 -.246E+01 0.783E+00 0.253E-03 0.103E-03 0.174E-03 -.346E+02 -.314E+00 0.468E+02 0.324E+02 0.230E+01 -.465E+02 0.214E+01 -.196E+01 -.343E+00 0.163E-03 0.465E-04 0.159E-04 -.701E+02 -.613E+01 0.126E+03 0.689E+02 0.463E+01 -.123E+03 0.118E+01 0.146E+01 -.324E+01 -.814E-04 0.172E-03 0.160E-03 0.702E+02 0.559E+02 -.713E+02 -.672E+02 -.562E+02 0.706E+02 -.304E+01 0.217E+00 0.746E+00 0.640E-04 0.184E-03 0.107E-03 0.115E+03 0.937E+02 0.757E+02 -.112E+03 -.935E+02 -.749E+02 -.295E+01 -.225E+00 -.831E+00 0.106E-03 0.219E-03 0.110E-03 0.161E+02 0.214E+02 -.379E+01 -.125E+02 -.216E+02 0.378E+01 -.359E+01 0.169E+00 0.614E-02 0.236E-03 -.106E-04 0.838E-04 0.173E+02 -.332E+02 0.588E+02 -.161E+02 0.294E+02 -.597E+02 -.114E+01 0.377E+01 0.927E+00 0.286E-03 -.107E-03 -.350E-05 0.177E+03 -.127E+03 -.127E+02 -.179E+03 0.129E+03 0.133E+02 0.236E+01 -.204E+01 -.624E+00 0.172E-03 0.190E-03 0.555E-04 0.937E+02 0.762E+02 -.135E+03 -.941E+02 -.771E+02 0.137E+03 0.404E+00 0.896E+00 -.221E+01 0.978E-04 -.100E-04 0.180E-03 0.650E+02 0.184E+03 -.166E+02 -.645E+02 -.186E+03 0.159E+02 -.555E+00 0.238E+01 0.685E+00 0.738E-04 -.101E-03 0.196E-03 -.117E+02 0.392E+02 0.764E+01 0.904E+01 -.418E+02 -.758E+01 0.262E+01 0.266E+01 0.977E-02 -.125E-03 0.123E-03 0.159E-03 0.978E+01 0.550E+02 0.788E+02 -.122E+02 -.530E+02 -.798E+02 0.246E+01 -.199E+01 0.942E+00 0.708E-04 0.174E-03 0.996E-04 -.235E+03 0.109E+02 -.194E+02 0.239E+03 -.108E+02 0.202E+02 -.334E+01 0.252E-01 -.841E+00 -.148E-03 0.469E-04 0.188E-04 -.182E+02 -.773E+02 -.133E+03 0.170E+02 0.777E+02 0.136E+03 0.106E+01 -.435E+00 -.234E+01 0.785E-04 0.293E-04 0.172E-03 -.127E+02 -.181E+03 0.180E+02 0.121E+02 0.183E+03 -.192E+02 0.688E+00 -.146E+01 0.102E+01 -.569E-04 -.129E-03 -.202E-03 0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.249E+02 0.149E+01 -.286E+02 0.363E-03 -.201E-03 0.160E-03 0.150E+03 -.238E+01 0.467E+02 -.149E+03 -.767E+01 -.577E+02 -.108E+01 0.100E+02 0.110E+02 0.454E-03 0.222E-03 0.972E-04 -.115E+01 -.255E+03 -.165E+03 -.278E+02 0.247E+03 0.183E+03 0.289E+02 0.811E+01 -.177E+02 0.439E-03 -.248E-03 -.283E-04 0.912E+02 -.239E+03 0.243E+03 -.127E+03 0.251E+03 -.251E+03 0.355E+02 -.123E+02 0.801E+01 0.312E-03 -.389E-03 0.160E-03 -.235E+03 0.146E+03 -.255E+03 0.253E+03 -.129E+03 0.284E+03 -.185E+02 -.172E+02 -.293E+02 -.214E-03 0.321E-03 0.185E-03 -.103E+03 -.581E+02 0.227E+02 0.903E+02 0.693E+02 -.292E+02 0.128E+02 -.113E+02 0.651E+01 -.199E-03 0.230E-03 0.122E-03 -.989E+02 0.259E+03 -.139E+03 0.103E+03 -.235E+03 0.164E+03 -.441E+01 -.245E+02 -.251E+02 -.848E-04 0.302E-03 0.131E-03 -.207E+03 0.185E+03 0.207E+03 0.241E+03 -.196E+03 -.192E+03 -.335E+02 0.102E+02 -.142E+02 -.111E-03 0.276E-03 0.248E-03 0.132E+03 0.639E+02 -.546E+02 -.132E+03 -.655E+02 0.553E+02 -.315E+00 0.156E+01 -.669E+00 0.102E-03 0.874E-04 0.242E-03 0.106E+03 0.133E+03 0.161E+03 -.104E+03 -.149E+03 -.158E+03 -.241E+01 0.155E+02 -.253E+01 -.212E-04 0.739E-04 -.188E-03 0.211E+03 -.302E+02 -.703E+02 -.211E+03 0.206E+02 0.797E+02 -.267E+00 0.964E+01 -.937E+01 -.600E-04 0.844E-04 -.498E-04 -.115E+03 -.999E+02 -.422E+02 0.115E+03 0.101E+03 0.421E+02 -.549E+00 -.849E+00 0.279E+00 -.180E-03 0.415E-04 -.931E-04 -.864E+02 -.132E+03 0.179E+03 0.787E+02 0.145E+03 -.178E+03 0.771E+01 -.133E+02 -.282E+00 -.211E-03 -.222E-03 0.143E-03 -.176E+03 -.946E+02 -.126E+03 0.165E+03 0.985E+02 0.137E+03 0.103E+02 -.387E+01 -.109E+02 -.181E-03 -.168E-04 0.611E-04 0.213E+02 0.432E+02 0.690E+02 -.214E+02 -.470E+02 -.726E+02 0.895E-01 0.384E+01 0.360E+01 0.609E-04 0.139E-04 -.197E-04 0.668E+02 -.537E+02 0.447E+02 -.705E+02 0.573E+02 -.464E+02 0.361E+01 -.352E+01 0.163E+01 0.547E-04 -.107E-04 -.794E-05 -.378E+02 -.851E+02 -.292E+02 0.435E+02 0.904E+02 0.278E+02 -.578E+01 -.539E+01 0.144E+01 0.749E-04 -.155E-04 0.222E-04 0.380E+01 0.725E+02 0.262E+02 -.428E+01 -.765E+02 -.297E+02 0.483E+00 0.404E+01 0.350E+01 0.687E-04 0.458E-04 0.516E-04 0.132E+02 0.442E+02 -.726E+02 -.151E+02 -.460E+02 0.774E+02 0.184E+01 0.179E+01 -.474E+01 0.706E-04 0.227E-04 0.542E-04 -.514E+02 0.158E+02 -.320E+02 0.566E+02 -.148E+02 0.327E+02 -.522E+01 -.102E+01 -.653E+00 0.414E-04 0.158E-04 0.483E-04 -.491E+02 -.355E+02 0.775E+01 0.539E+02 0.381E+02 -.774E+01 -.479E+01 -.250E+01 -.307E-01 -.145E-04 -.206E-04 0.740E-05 0.409E+01 0.317E+02 0.665E+02 -.432E+01 -.347E+02 -.709E+02 0.206E+00 0.307E+01 0.438E+01 0.397E-04 0.432E-04 0.212E-04 -.372E+01 0.310E+02 -.442E+02 0.375E+01 -.344E+02 0.486E+02 -.551E-01 0.334E+01 -.435E+01 0.493E-04 0.484E-04 -.124E-04 -.715E+02 -.918E+02 -.361E+02 0.779E+02 0.968E+02 0.376E+02 -.642E+01 -.503E+01 -.145E+01 0.829E-04 -.282E-04 0.180E-04 -.720E+02 -.473E+02 0.708E+02 0.791E+02 0.488E+02 -.745E+02 -.722E+01 -.145E+01 0.371E+01 0.371E-04 -.823E-04 0.396E-04 0.305E+02 -.470E+02 -.379E+02 -.308E+02 0.489E+02 0.403E+02 0.307E+00 -.193E+01 -.241E+01 0.351E-04 0.229E-04 0.418E-04 0.526E+02 -.356E+02 0.374E+02 -.542E+02 0.367E+02 -.398E+02 0.158E+01 -.111E+01 0.242E+01 -.738E-05 0.386E-04 -.200E-04 0.329E+02 0.507E+02 -.234E+02 -.337E+02 -.537E+02 0.236E+02 0.820E+00 0.299E+01 -.286E+00 0.262E-04 0.627E-05 0.271E-04 0.280E+01 -.329E+01 -.555E+02 -.136E+01 0.428E+01 0.580E+02 -.144E+01 -.992E+00 -.256E+01 0.705E-04 0.793E-05 0.576E-04 -.178E+02 0.497E+02 -.141E+02 0.206E+02 -.506E+02 0.148E+02 -.284E+01 0.908E+00 -.778E+00 0.627E-04 -.196E-04 0.681E-04 0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.630E+00 0.150E-05 -.237E-04 0.281E-04 -.342E+02 -.109E+02 0.611E+02 0.398E+02 0.142E+02 -.641E+02 -.564E+01 -.332E+01 0.298E+01 0.883E-04 0.638E-04 -.794E-04 0.840E+02 0.111E+01 0.622E+02 -.901E+02 0.320E+00 -.659E+02 0.602E+01 -.143E+01 0.364E+01 -.824E-04 0.362E-04 -.780E-04 0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.396E+02 0.648E-01 -.674E+01 -.261E+01 -.361E-05 0.905E-04 0.124E-04 0.840E+02 0.414E+01 0.469E+02 -.889E+02 -.502E+01 -.521E+02 0.487E+01 0.884E+00 0.524E+01 -.855E-04 0.192E-04 -.925E-04 0.180E+02 -.343E+02 0.684E+02 -.208E+02 0.374E+02 -.716E+02 0.273E+01 -.306E+01 0.328E+01 -.287E-04 0.668E-04 0.159E-04 -.839E+02 -.461E+01 0.443E+02 0.890E+02 0.513E+01 -.458E+02 -.508E+01 -.520E+00 0.144E+01 -.397E-04 0.428E-04 0.331E-04 -.309E+02 0.102E+03 -.193E+02 0.305E+02 -.110E+03 0.173E+02 0.449E+00 0.781E+01 0.202E+01 -.238E-04 0.819E-04 0.446E-04 0.349E+02 -.131E+02 0.318E+02 -.377E+02 0.163E+02 -.354E+02 0.277E+01 -.325E+01 0.347E+01 0.382E-04 0.241E-04 0.417E-04 0.108E+02 -.872E+01 -.749E+02 -.111E+02 0.109E+02 0.796E+02 0.282E+00 -.226E+01 -.481E+01 0.123E-04 0.195E-04 0.359E-06 0.435E+02 0.635E+02 -.204E+02 -.459E+02 -.682E+02 0.207E+02 0.258E+01 0.468E+01 -.213E+00 0.409E-04 0.849E-04 0.345E-04 0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.518E+01 0.332E+00 0.361E-05 -.310E-04 0.164E-04 0.357E+02 -.681E+01 0.685E+02 -.372E+02 0.914E+01 -.731E+02 0.143E+01 -.233E+01 0.460E+01 -.859E-05 0.994E-04 -.657E-04 0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.241E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 -.232E-04 0.933E-04 0.870E-04 -.228E+02 0.127E+03 -.135E+02 0.236E+02 -.135E+03 0.134E+02 -.838E+00 0.825E+01 0.939E-01 -.861E-05 0.276E-04 0.401E-04 0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.319E+01 0.838E+00 0.763E+01 -.582E-05 0.400E-04 0.333E-04 -.577E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.425E+02 -.137E+01 0.125E+01 -.248E+01 -.340E-04 0.214E-04 0.228E-04 -.702E+02 0.168E+01 0.335E+02 0.721E+02 -.170E+01 -.358E+02 -.196E+01 0.450E-02 0.237E+01 -.682E-04 0.422E-04 0.224E-04 0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.546E+02 0.267E+02 0.170E+01 -.255E+01 -.252E+00 -.999E-05 -.369E-04 -.296E-05 0.866E+00 0.137E+02 -.522E+02 -.191E+01 -.159E+02 0.542E+02 0.105E+01 0.221E+01 -.194E+01 -.244E-04 0.255E-05 -.215E-04 0.250E+02 -.360E+02 0.156E+01 -.280E+02 0.360E+02 -.133E+01 0.298E+01 0.328E-02 -.220E+00 0.210E-04 -.365E-04 -.925E-05 -.230E+02 -.649E+02 0.818E+00 0.240E+02 0.677E+02 -.280E+00 -.102E+01 -.285E+01 -.518E+00 -.278E-04 -.902E-04 0.721E-05 0.188E+02 0.320E+02 0.667E+02 -.224E+02 -.374E+02 -.700E+02 0.355E+01 0.534E+01 0.329E+01 0.254E-04 0.608E-04 0.841E-04 -.896E+02 -.255E+02 0.537E+02 0.963E+02 0.262E+02 -.563E+02 -.665E+01 -.624E+00 0.265E+01 -.159E-03 -.572E-04 0.864E-04 -.787E+02 0.416E+02 -.376E+02 0.832E+02 -.468E+02 0.396E+02 -.449E+01 0.525E+01 -.196E+01 -.108E-03 0.913E-04 -.274E-04 -.676E+02 -.728E+02 0.139E+02 0.711E+02 0.784E+02 -.167E+02 -.356E+01 -.555E+01 0.282E+01 -.100E-03 -.120E-03 0.734E-04 ----------------------------------------------------------------------------------------------- -.425E+02 0.212E+02 0.919E+02 -.426E-12 -.995E-13 0.604E-13 0.425E+02 -.213E+02 -.919E+02 0.201E-02 0.222E-02 0.323E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 10.75359 10.71286 6.34515 -0.011013 0.032532 0.002817 11.13563 8.53041 8.54145 -0.008811 -0.003919 0.000291 13.86388 10.44808 6.17800 -0.054841 0.030562 -0.009524 17.50372 6.94303 4.63239 0.021794 -0.040299 0.004373 15.61137 7.73449 6.95123 -0.011510 -0.023945 0.067212 15.19603 4.94937 4.00950 -0.006999 -0.007607 -0.000742 10.18508 10.04897 8.01151 0.045048 0.028762 -0.008538 12.39404 11.58325 6.27429 0.056365 0.060686 -0.019510 7.02837 9.72106 8.35022 0.065152 0.030448 -0.027634 5.35929 8.06167 10.20062 0.004317 -0.006380 0.023188 6.90704 6.74780 7.86217 0.009028 -0.027373 0.004595 17.38064 7.59773 6.39245 -0.060130 0.011737 0.074388 17.02252 5.16179 4.36337 0.013095 0.012771 -0.014236 19.34733 10.00837 6.89447 0.021428 0.084975 -0.045359 19.07961 12.18723 8.95591 -0.154455 -0.069572 -0.150185 18.16456 12.70570 6.11571 0.068420 0.008381 -0.195715 10.28525 11.25388 9.13994 0.000649 0.003971 0.004590 8.59967 9.60668 7.89117 -0.075385 -0.012217 0.014829 12.45701 12.44837 7.71542 -0.042101 0.056042 -0.060548 12.40864 12.59591 4.95199 -0.025248 0.062272 0.038795 18.24396 6.62458 7.41238 0.133629 -0.027392 -0.034794 18.03514 9.11311 6.46276 -0.029766 -0.100647 0.016358 17.47602 4.38811 5.77810 -0.002848 0.005246 0.006337 17.91497 4.42497 3.16442 0.004343 0.000044 0.006833 6.43960 8.14786 8.82226 -0.008019 -0.006604 -0.003916 6.94392 6.99225 6.15749 0.000330 0.008897 -0.000564 3.93315 9.02706 10.09348 0.000800 0.007926 -0.001370 18.88090 11.63077 7.29772 0.066329 0.012516 0.183386 18.50036 12.31551 4.47189 -0.038532 0.047630 0.055286 20.66317 12.58540 9.50419 0.072631 -0.002191 -0.005611 10.74585 9.90374 5.59493 0.010841 0.017164 -0.005644 10.00340 11.45172 6.01417 -0.074661 -0.002041 -0.009742 10.99775 11.89831 8.94319 -0.008250 -0.009516 0.002468 11.03547 7.71022 7.81451 0.001289 -0.004606 -0.003082 10.75573 8.16898 9.50913 0.000745 0.001505 0.000096 12.20668 8.75000 8.66556 0.008038 0.000127 -0.001372 14.83202 10.97039 6.17845 0.001873 0.084592 -0.020099 13.81767 9.81847 5.27622 -0.022256 0.030159 -0.017312 13.86361 9.78267 7.04854 -0.026154 -0.022386 0.056363 13.22039 13.02989 7.86208 -0.019587 0.003646 0.009078 13.27313 12.75015 4.53682 -0.063807 0.019204 0.011522 6.85660 10.63542 9.51937 -0.001139 -0.001488 0.001349 6.26455 10.25391 7.18398 0.000186 -0.005861 0.001617 4.97358 6.62767 10.32301 0.001045 -0.000994 0.003841 6.05117 8.54969 11.42870 0.001668 0.001566 -0.010147 8.28505 6.31439 8.23574 -0.004695 0.003806 -0.000037 5.91317 5.67982 8.16763 -0.001765 0.002691 -0.001301 7.73637 7.47510 5.73991 -0.002736 -0.004662 0.000194 6.08964 7.20919 5.64908 -0.007627 0.000741 -0.004668 3.92817 9.97973 10.44827 0.000979 -0.002061 -0.000761 3.25387 8.90859 9.34610 -0.002138 -0.002492 -0.001502 16.91937 7.57912 3.94504 0.006487 0.011003 0.033748 18.56188 7.04602 4.33755 0.040607 -0.007455 -0.044558 18.17421 5.68454 7.14754 0.044633 -0.065188 0.024110 15.06478 8.37471 6.25387 -0.044049 -0.018730 -0.049459 15.55278 8.20417 7.94928 0.015161 -0.116433 -0.102065 15.08928 6.76565 6.98668 0.122626 -0.028393 0.063193 14.91735 3.88661 3.94107 0.006395 0.000971 -0.000712 14.91661 5.43166 3.05923 -0.005923 0.000854 -0.000380 14.58432 5.40564 4.80240 0.002223 0.000410 -0.000095 17.56377 3.42211 5.74392 0.005116 -0.008876 -0.003657 17.51786 4.34133 2.28455 -0.005166 -0.001573 -0.011810 20.00973 9.43624 8.10360 0.001552 -0.010704 0.013946 20.29928 10.00382 5.74358 -0.008320 -0.012841 0.016381 18.25277 13.42623 9.05090 0.006766 0.026164 0.014174 18.58755 11.12686 9.87542 0.008095 -0.019823 0.048101 16.67147 12.69139 6.22674 -0.010943 0.001270 0.017896 18.67519 14.08428 6.38190 -0.012198 -0.025558 0.019902 18.00709 11.55263 4.01700 -0.024826 -0.035335 -0.004365 19.44621 12.39198 4.10522 0.001134 0.000719 0.012843 21.30328 11.83822 9.76669 -0.001725 0.023995 0.001646 21.17184 13.36498 9.09207 0.006807 -0.000824 0.015265 ----------------------------------------------------------------------------------- total drift: -0.004247 -0.029842 0.039535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4059951954 eV energy without entropy= -383.4579836392 energy(sigma->0) = -383.42332468 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.495 0.013 2.179 2 0.672 1.505 0.017 2.194 3 0.674 1.512 0.017 2.204 4 0.672 1.493 0.013 2.178 5 0.673 1.511 0.017 2.201 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.335 1.961 8 0.673 0.964 0.319 1.955 9 0.675 0.965 0.272 1.911 10 0.678 0.982 0.237 1.898 11 0.680 0.981 0.235 1.895 12 0.668 0.963 0.336 1.967 13 0.672 0.958 0.318 1.949 14 0.674 0.966 0.273 1.913 15 0.678 0.982 0.237 1.898 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 1.243 2.948 0.010 4.201 20 1.246 2.941 0.011 4.197 21 1.245 2.947 0.011 4.203 22 1.236 2.973 0.005 4.213 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 2.236 0.014 3.213 27 0.962 2.237 0.014 3.213 28 0.974 2.198 0.006 3.178 29 0.961 2.240 0.014 3.215 30 0.965 2.233 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.165 40 0.154 0.006 0.000 0.160 41 0.154 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 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.156 55 0.164 0.002 0.000 0.166 56 0.160 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.11 55.79 3.04 91.94 total amount of memory used by VASP MPI-rank0 1508474. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7996. 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): 312.657 User time (sec): 308.318 System time (sec): 4.339 Elapsed time (sec): 312.745 Maximum memory used (kb): 2923892. Average memory used (kb): N/A Minor page faults: 240755 Major page faults: 0 Voluntary context switches: 3432