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 09:23:11 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.277 0.395 0.294- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.147 0.454 0.243- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.650 0.644 0.471- 53 1.09 52 1.11 12 1.84 13 1.88 5 0.564 0.583 0.520- 55 1.08 56 1.10 57 1.19 12 1.84 6 0.586 0.777 0.470- 59 1.11 60 1.11 58 1.11 13 1.91 7 0.278 0.488 0.300- 18 1.64 17 1.65 2 1.87 1 1.88 8 0.178 0.534 0.261- 20 1.67 19 1.68 1 1.85 3 1.87 9 0.366 0.536 0.374- 42 1.49 43 1.52 18 1.62 25 1.75 10 0.446 0.467 0.347- 44 1.52 45 1.54 25 1.72 27 1.87 11 0.383 0.418 0.500- 46 1.48 47 1.49 26 1.74 25 1.74 12 0.609 0.580 0.438- 22 1.63 21 1.67 4 1.84 5 1.84 13 0.637 0.729 0.425- 24 1.67 23 1.68 4 1.88 6 1.91 14 0.628 0.423 0.419- 63 1.48 64 1.49 22 1.66 28 1.74 15 0.561 0.323 0.349- 66 1.48 65 1.49 30 1.74 28 1.79 16 0.557 0.368 0.545- 68 1.49 67 1.50 29 1.71 28 1.75 17 0.291 0.519 0.201- 33 0.98 7 1.65 18 0.315 0.512 0.374- 9 1.62 7 1.64 19 0.203 0.561 0.167- 40 0.97 8 1.68 20 0.143 0.594 0.289- 41 0.97 8 1.67 21 0.588 0.589 0.335- 54 0.97 12 1.67 22 0.625 0.503 0.447- 12 1.63 14 1.66 23 0.630 0.717 0.315- 61 0.97 13 1.68 24 0.682 0.778 0.437- 62 0.97 13 1.67 25 0.398 0.468 0.410- 10 1.72 11 1.74 9 1.75 26 0.355 0.457 0.587- 48 1.01 49 1.01 11 1.74 27 0.444 0.557 0.315- 50 1.09 51 1.14 10 1.87 28 0.581 0.373 0.439- 14 1.74 16 1.75 15 1.79 29 0.593 0.386 0.630- 69 1.03 70 1.03 16 1.71 30 0.596 0.260 0.310- 72 1.01 71 1.01 15 1.74 31 0.213 0.497 0.400- 1 1.10 32 0.233 0.576 0.365- 1 1.10 33 0.266 0.541 0.171- 17 0.98 34 0.272 0.371 0.359- 2 1.10 35 0.309 0.375 0.267- 2 1.10 36 0.250 0.378 0.249- 2 1.10 37 0.120 0.460 0.193- 3 1.10 38 0.131 0.437 0.305- 3 1.10 39 0.169 0.414 0.220- 3 1.10 40 0.184 0.583 0.124- 19 0.97 41 0.114 0.581 0.315- 20 0.97 42 0.381 0.556 0.283- 9 1.49 43 0.370 0.595 0.437- 9 1.52 44 0.482 0.441 0.410- 10 1.52 45 0.453 0.427 0.261- 10 1.54 46 0.351 0.366 0.466- 11 1.48 47 0.423 0.386 0.539- 11 1.49 48 0.324 0.475 0.576- 26 1.01 49 0.371 0.488 0.630- 26 1.01 50 0.480 0.567 0.318- 27 1.09 51 0.425 0.589 0.365- 27 1.14 52 0.640 0.645 0.542- 4 1.11 53 0.686 0.635 0.466- 4 1.09 54 0.601 0.624 0.298- 21 0.97 55 0.566 0.595 0.589- 5 1.08 56 0.559 0.529 0.509- 5 1.10 57 0.535 0.615 0.486- 5 1.19 58 0.585 0.827 0.440- 6 1.11 59 0.588 0.783 0.543- 6 1.11 60 0.554 0.753 0.455- 6 1.11 61 0.636 0.754 0.275- 23 0.97 62 0.682 0.808 0.487- 24 0.97 63 0.638 0.418 0.322- 14 1.48 64 0.667 0.401 0.474- 14 1.49 65 0.519 0.291 0.382- 15 1.49 66 0.553 0.366 0.270- 15 1.48 67 0.520 0.418 0.558- 16 1.50 68 0.539 0.299 0.556- 16 1.49 69 0.598 0.436 0.647- 29 1.03 70 0.620 0.358 0.646- 29 1.03 71 0.620 0.271 0.266- 30 1.01 72 0.605 0.222 0.351- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.224248330 0.525191650 0.341455600 0.276881350 0.394545600 0.293647800 0.146776170 0.453952730 0.243009520 0.650344610 0.644058480 0.471413200 0.563730990 0.582705190 0.519617960 0.586411790 0.776529310 0.469756530 0.277758620 0.487891480 0.299789540 0.178142730 0.533734000 0.260853340 0.366240460 0.535658480 0.373892530 0.446000040 0.467219390 0.347212140 0.382652610 0.417582160 0.500164200 0.609404540 0.580496760 0.437661500 0.637080470 0.729256710 0.425020870 0.627976010 0.422661250 0.418991110 0.561029360 0.322843510 0.348698050 0.556863790 0.367555160 0.544805000 0.290931710 0.519009890 0.201016000 0.314683420 0.511949500 0.374089130 0.202768490 0.560910250 0.167385960 0.142675660 0.594231370 0.289319170 0.588284650 0.589442270 0.335117920 0.624697370 0.502683240 0.447491050 0.630447460 0.717350590 0.314976170 0.682236570 0.777564110 0.437385090 0.397883280 0.467529050 0.409809160 0.354900770 0.457396040 0.587366230 0.444070950 0.557320930 0.314744970 0.581275500 0.373456580 0.438795650 0.592616110 0.386395370 0.630041810 0.595747850 0.259604130 0.310434100 0.213329540 0.496589940 0.400285980 0.233227110 0.575594380 0.365377510 0.265966890 0.541321780 0.170676480 0.271584100 0.371320170 0.359312390 0.308605130 0.375387850 0.266918800 0.250138050 0.377693440 0.248660240 0.120252180 0.460405110 0.193100710 0.131199330 0.436786160 0.305386570 0.168888340 0.413689990 0.219738250 0.183882580 0.582852130 0.123704700 0.114357720 0.580914090 0.314978870 0.380998780 0.556041530 0.283054510 0.370088330 0.594747420 0.436919510 0.482076760 0.441212500 0.409568580 0.453355080 0.427183510 0.260651560 0.351435040 0.366490480 0.465908880 0.423472730 0.386331210 0.539144580 0.323816660 0.474804110 0.576462100 0.370755300 0.488313160 0.630257370 0.479883520 0.566682620 0.318275310 0.425315410 0.588950620 0.365217340 0.640068780 0.645099920 0.542201400 0.686217180 0.635163880 0.466122000 0.600729270 0.624299400 0.297545520 0.565887830 0.594936890 0.589341350 0.558711420 0.528862960 0.508598950 0.535070730 0.615338990 0.485767720 0.584964330 0.827276750 0.440453910 0.587710750 0.783238200 0.542860840 0.553883030 0.753171310 0.454595260 0.636192670 0.754236830 0.274558830 0.681754940 0.808105380 0.487476530 0.637613410 0.417634110 0.322237740 0.666620160 0.400706690 0.474406410 0.519457720 0.290560150 0.382131120 0.552849620 0.365753050 0.270284790 0.520329080 0.417980750 0.557805110 0.539005220 0.298543450 0.555803150 0.597789020 0.435556750 0.647028320 0.620252810 0.358106980 0.645900900 0.620146570 0.271140740 0.266484880 0.605033090 0.221552330 0.350641810 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) 0.22424833 0.52519165 0.34145560 0.27688135 0.39454560 0.29364780 0.14677617 0.45395273 0.24300952 0.65034461 0.64405848 0.47141320 0.56373099 0.58270519 0.51961796 0.58641179 0.77652931 0.46975653 0.27775862 0.48789148 0.29978954 0.17814273 0.53373400 0.26085334 0.36624046 0.53565848 0.37389253 0.44600004 0.46721939 0.34721214 0.38265261 0.41758216 0.50016420 0.60940454 0.58049676 0.43766150 0.63708047 0.72925671 0.42502087 0.62797601 0.42266125 0.41899111 0.56102936 0.32284351 0.34869805 0.55686379 0.36755516 0.54480500 0.29093171 0.51900989 0.20101600 0.31468342 0.51194950 0.37408913 0.20276849 0.56091025 0.16738596 0.14267566 0.59423137 0.28931917 0.58828465 0.58944227 0.33511792 0.62469737 0.50268324 0.44749105 0.63044746 0.71735059 0.31497617 0.68223657 0.77756411 0.43738509 0.39788328 0.46752905 0.40980916 0.35490077 0.45739604 0.58736623 0.44407095 0.55732093 0.31474497 0.58127550 0.37345658 0.43879565 0.59261611 0.38639537 0.63004181 0.59574785 0.25960413 0.31043410 0.21332954 0.49658994 0.40028598 0.23322711 0.57559438 0.36537751 0.26596689 0.54132178 0.17067648 0.27158410 0.37132017 0.35931239 0.30860513 0.37538785 0.26691880 0.25013805 0.37769344 0.24866024 0.12025218 0.46040511 0.19310071 0.13119933 0.43678616 0.30538657 0.16888834 0.41368999 0.21973825 0.18388258 0.58285213 0.12370470 0.11435772 0.58091409 0.31497887 0.38099878 0.55604153 0.28305451 0.37008833 0.59474742 0.43691951 0.48207676 0.44121250 0.40956858 0.45335508 0.42718351 0.26065156 0.35143504 0.36649048 0.46590888 0.42347273 0.38633121 0.53914458 0.32381666 0.47480411 0.57646210 0.37075530 0.48831316 0.63025737 0.47988352 0.56668262 0.31827531 0.42531541 0.58895062 0.36521734 0.64006878 0.64509992 0.54220140 0.68621718 0.63516388 0.46612200 0.60072927 0.62429940 0.29754552 0.56588783 0.59493689 0.58934135 0.55871142 0.52886296 0.50859895 0.53507073 0.61533899 0.48576772 0.58496433 0.82727675 0.44045391 0.58771075 0.78323820 0.54286084 0.55388303 0.75317131 0.45459526 0.63619267 0.75423683 0.27455883 0.68175494 0.80810538 0.48747653 0.63761341 0.41763411 0.32223774 0.66662016 0.40070669 0.47440641 0.51945772 0.29056015 0.38213112 0.55284962 0.36575305 0.27028479 0.52032908 0.41798075 0.55780511 0.53900522 0.29854345 0.55580315 0.59778902 0.43555675 0.64702832 0.62025281 0.35810698 0.64590090 0.62014657 0.27114074 0.26648488 0.60503309 0.22155233 0.35064181 position of ions in cartesian coordinates (Angst): 6.72744990 10.50383300 5.12183400 8.30644050 7.89091200 4.40471700 4.40328510 9.07905460 3.64514280 19.51033830 12.88116960 7.07119800 16.91192970 11.65410380 7.79426940 17.59235370 15.53058620 7.04634795 8.33275860 9.75782960 4.49684310 5.34428190 10.67468000 3.91280010 10.98721380 10.71316960 5.60838795 13.38000120 9.34438780 5.20818210 11.47957830 8.35164320 7.50246300 18.28213620 11.60993520 6.56492250 19.11241410 14.58513420 6.37531305 18.83928030 8.45322500 6.28486665 16.83088080 6.45687020 5.23047075 16.70591370 7.35110320 8.17207500 8.72795130 10.38019780 3.01524000 9.44050260 10.23899000 5.61133695 6.08305470 11.21820500 2.51078940 4.28026980 11.88462740 4.33978755 17.64853950 11.78884540 5.02676880 18.74092110 10.05366480 6.71236575 18.91342380 14.34701180 4.72464255 20.46709710 15.55128220 6.56077635 11.93649840 9.35058100 6.14713740 10.64702310 9.14792080 8.81049345 13.32212850 11.14641860 4.72117455 17.43826500 7.46913160 6.58193475 17.77848330 7.72790740 9.45062715 17.87243550 5.19208260 4.65651150 6.39988620 9.93179880 6.00428970 6.99681330 11.51188760 5.48066265 7.97900670 10.82643560 2.56014720 8.14752300 7.42640340 5.38968585 9.25815390 7.50775700 4.00378200 7.50414150 7.55386880 3.72990360 3.60756540 9.20810220 2.89651065 3.93597990 8.73572320 4.58079855 5.06665020 8.27379980 3.29607375 5.51647740 11.65704260 1.85557050 3.43073160 11.61828180 4.72468305 11.42996340 11.12083060 4.24581765 11.10264990 11.89494840 6.55379265 14.46230280 8.82425000 6.14352870 13.60065240 8.54367020 3.90977340 10.54305120 7.32980960 6.98863320 12.70418190 7.72662420 8.08716870 9.71449980 9.49608220 8.64693150 11.12265900 9.76626320 9.45386055 14.39650560 11.33365240 4.77412965 12.75946230 11.77901240 5.47826010 19.20206340 12.90199840 8.13302100 20.58651540 12.70327760 6.99183000 18.02187810 12.48598800 4.46318280 16.97663490 11.89873780 8.84012025 16.76134260 10.57725920 7.62898425 16.05212190 12.30677980 7.28651580 17.54892990 16.54553500 6.60680865 17.63132250 15.66476400 8.14291260 16.61649090 15.06342620 6.81892890 19.08578010 15.08473660 4.11838245 20.45264820 16.16210760 7.31214795 19.12840230 8.35268220 4.83356610 19.99860480 8.01413380 7.11609615 15.58373160 5.81120300 5.73196680 16.58548860 7.31506100 4.05427185 15.60987240 8.35961500 8.36707665 16.17015660 5.97086900 8.33704725 17.93367060 8.71113500 9.70542480 18.60758430 7.16213960 9.68851350 18.60439710 5.42281480 3.99727320 18.15099270 4.43104660 5.25962715 -------------------------------------------------------------------------------------------------------- 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 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2389 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1443725E+04 (-0.4420745E+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 = 15235.19699201 -Hartree energ DENC = -20759.10465359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08850045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01483154 eigenvalues EBANDS = -1102.32059341 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.72502918 eV energy without entropy = 1443.71019765 energy(sigma->0) = 1443.72008534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1212434E+04 (-0.1137331E+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 = 15235.19699201 -Hartree energ DENC = -20759.10465359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08850045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.06232966 eigenvalues EBANDS = -2314.80223076 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 231.29088996 eV energy without entropy = 231.22856030 energy(sigma->0) = 231.27011340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5916678E+03 (-0.5883046E+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 = 15235.19699201 -Hartree energ DENC = -20759.10465359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08850045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01275054 eigenvalues EBANDS = -2906.42043274 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -360.37689115 eV energy without entropy = -360.38964168 energy(sigma->0) = -360.38114133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6935232E+02 (-0.6907553E+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 = 15235.19699201 -Hartree energ DENC = -20759.10465359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08850045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159660 eigenvalues EBANDS = -2975.77159808 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.72921042 eV energy without entropy = -429.74080702 energy(sigma->0) = -429.73307595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1574104E+01 (-0.1570731E+01) number of electron 183.9999893 magnetization augmentation part 8.2351060 magnetization Broyden mixing: rms(total) = 0.42368E+01 rms(broyden)= 0.42343E+01 rms(prec ) = 0.43961E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -20759.10465359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.08850045 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159662 eigenvalues EBANDS = -2977.34570198 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.30331430 eV energy without entropy = -431.31491092 energy(sigma->0) = -431.30717984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4521711E+02 (-0.1477761E+02) number of electron 183.9999916 magnetization augmentation part 6.3278543 magnetization Broyden mixing: rms(total) = 0.20688E+01 rms(broyden)= 0.20680E+01 rms(prec ) = 0.21063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1457 1.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21184.58922876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.09465641 PAW double counting = 10084.22952568 -9938.66516358 entropy T*S EENTRO = 0.03019554 eigenvalues EBANDS = -2526.62488630 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.08620340 eV energy without entropy = -386.11639894 energy(sigma->0) = -386.09626858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3365814E+01 (-0.1240176E+01) number of electron 183.9999919 magnetization augmentation part 6.0473531 magnetization Broyden mixing: rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01 rms(prec ) = 0.10614E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.2802 1.2802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21323.13513554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.99222122 PAW double counting = 14901.87923511 -14756.98230746 entropy T*S EENTRO = 0.04404423 eigenvalues EBANDS = -2391.95714502 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.72038986 eV energy without entropy = -382.76443409 energy(sigma->0) = -382.73507127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1409350E+01 (-0.2922759E+00) number of electron 183.9999918 magnetization augmentation part 6.1388841 magnetization Broyden mixing: rms(total) = 0.43471E+00 rms(broyden)= 0.43465E+00 rms(prec ) = 0.45325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 2.2419 1.0635 1.0635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21397.85141424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.89844387 PAW double counting = 17071.51331873 -16926.81608273 entropy T*S EENTRO = 0.01847756 eigenvalues EBANDS = -2319.51248099 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.31104018 eV energy without entropy = -381.32951774 energy(sigma->0) = -381.31719937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5662155E+00 (-0.6592781E-01) number of electron 183.9999918 magnetization augmentation part 6.1138683 magnetization Broyden mixing: rms(total) = 0.95651E-01 rms(broyden)= 0.95595E-01 rms(prec ) = 0.11616E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 2.2890 1.0173 1.0173 1.1839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21480.05832200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.93421789 PAW double counting = 18721.77563092 -18577.36200747 entropy T*S EENTRO = 0.01264504 eigenvalues EBANDS = -2240.48568663 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.74482464 eV energy without entropy = -380.75746969 energy(sigma->0) = -380.74903966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6419242E-01 (-0.1132650E-01) number of electron 183.9999918 magnetization augmentation part 6.0992875 magnetization Broyden mixing: rms(total) = 0.68773E-01 rms(broyden)= 0.68754E-01 rms(prec ) = 0.85488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 2.1796 1.6145 1.1145 1.1145 0.9127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21504.38255849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.60154039 PAW double counting = 18829.00223142 -18684.55574863 entropy T*S EENTRO = 0.01247372 eigenvalues EBANDS = -2216.79726824 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.68063222 eV energy without entropy = -380.69310594 energy(sigma->0) = -380.68479013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3413837E-01 (-0.1826495E-02) number of electron 183.9999918 magnetization augmentation part 6.1007453 magnetization Broyden mixing: rms(total) = 0.34870E-01 rms(broyden)= 0.34864E-01 rms(prec ) = 0.52227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 2.3965 2.3965 1.0043 1.0043 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21524.44713862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.90347282 PAW double counting = 18802.12555924 -18657.59535729 entropy T*S EENTRO = 0.01201716 eigenvalues EBANDS = -2197.08374476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.64649385 eV energy without entropy = -380.65851101 energy(sigma->0) = -380.65049957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2310088E-01 (-0.1835766E-02) number of electron 183.9999918 magnetization augmentation part 6.0965508 magnetization Broyden mixing: rms(total) = 0.19057E-01 rms(broyden)= 0.19052E-01 rms(prec ) = 0.32194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5532 3.0081 2.5196 0.9534 1.1461 1.1461 1.0494 1.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21549.67971095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35524784 PAW double counting = 18801.00618328 -18656.42866330 entropy T*S EENTRO = 0.01183388 eigenvalues EBANDS = -2172.32698133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.62339297 eV energy without entropy = -380.63522685 energy(sigma->0) = -380.62733760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1284568E-02 (-0.1685160E-02) number of electron 183.9999918 magnetization augmentation part 6.0932205 magnetization Broyden mixing: rms(total) = 0.14098E-01 rms(broyden)= 0.14090E-01 rms(prec ) = 0.21512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 3.2741 2.4934 1.3314 1.3314 1.0170 1.0170 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21568.48074242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.58000453 PAW double counting = 18767.92182572 -18623.31818559 entropy T*S EENTRO = 0.01178073 eigenvalues EBANDS = -2153.77805811 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.62467754 eV energy without entropy = -380.63645827 energy(sigma->0) = -380.62860445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1209364E-01 (-0.6172090E-03) number of electron 183.9999918 magnetization augmentation part 6.0929485 magnetization Broyden mixing: rms(total) = 0.10579E-01 rms(broyden)= 0.10573E-01 rms(prec ) = 0.15033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6573 3.9643 2.4793 2.0090 0.9757 0.9757 1.1493 1.1493 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21579.32786697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65943348 PAW double counting = 18752.93307015 -18608.32320782 entropy T*S EENTRO = 0.01175309 eigenvalues EBANDS = -2143.02865071 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.63677117 eV energy without entropy = -380.64852426 energy(sigma->0) = -380.64068887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1047958E-01 (-0.3038773E-03) number of electron 183.9999918 magnetization augmentation part 6.0925903 magnetization Broyden mixing: rms(total) = 0.50787E-02 rms(broyden)= 0.50760E-02 rms(prec ) = 0.78433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7901 5.4794 2.5995 2.4366 1.0768 1.0768 1.0778 0.9893 0.9893 1.0877 1.0877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21588.79105681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72482474 PAW double counting = 18746.30557908 -18601.69147289 entropy T*S EENTRO = 0.01172029 eigenvalues EBANDS = -2133.64554277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.64725076 eV energy without entropy = -380.65897105 energy(sigma->0) = -380.65115752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8468576E-02 (-0.1366191E-03) number of electron 183.9999918 magnetization augmentation part 6.0929076 magnetization Broyden mixing: rms(total) = 0.48409E-02 rms(broyden)= 0.48394E-02 rms(prec ) = 0.61041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7574 5.7993 2.7137 2.4090 1.1010 1.1010 1.1208 1.1208 1.1867 1.0030 1.0030 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21593.44471610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.73833565 PAW double counting = 18745.05362994 -18600.43639671 entropy T*S EENTRO = 0.01170988 eigenvalues EBANDS = -2129.01697959 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.65571933 eV energy without entropy = -380.66742921 energy(sigma->0) = -380.65962263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6930438E-02 (-0.5926350E-04) number of electron 183.9999918 magnetization augmentation part 6.0931174 magnetization Broyden mixing: rms(total) = 0.38015E-02 rms(broyden)= 0.38000E-02 rms(prec ) = 0.47070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7469 5.8894 2.8265 2.4436 1.3350 1.3350 1.0534 1.0534 1.1150 0.9636 0.9636 0.9919 0.9919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21594.46195940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72805167 PAW double counting = 18749.46925976 -18604.85129239 entropy T*S EENTRO = 0.01171503 eigenvalues EBANDS = -2127.99712204 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66264977 eV energy without entropy = -380.67436480 energy(sigma->0) = -380.66655478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5906337E-02 (-0.2620461E-04) number of electron 183.9999918 magnetization augmentation part 6.0926080 magnetization Broyden mixing: rms(total) = 0.19878E-02 rms(broyden)= 0.19875E-02 rms(prec ) = 0.27863E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8978 7.1021 3.4852 2.4004 2.4004 1.0136 1.0136 1.1903 1.1903 0.9181 0.9500 0.9500 1.0287 1.0287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21595.32538773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72612133 PAW double counting = 18757.07346803 -18612.45671375 entropy T*S EENTRO = 0.01171298 eigenvalues EBANDS = -2127.13645458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.66855611 eV energy without entropy = -380.68026909 energy(sigma->0) = -380.67246043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5801959E-02 (-0.3763617E-04) number of electron 183.9999918 magnetization augmentation part 6.0925292 magnetization Broyden mixing: rms(total) = 0.13403E-02 rms(broyden)= 0.13400E-02 rms(prec ) = 0.16856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8826 7.1898 3.7891 2.4202 2.4202 1.0282 1.0282 1.1860 1.1860 1.0600 1.0600 1.1843 0.8956 0.9544 0.9544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.24585957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71532804 PAW double counting = 18761.31341698 -18616.69557657 entropy T*S EENTRO = 0.01171244 eigenvalues EBANDS = -2126.21207699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67435807 eV energy without entropy = -380.68607050 energy(sigma->0) = -380.67826221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1583837E-02 (-0.6700002E-05) number of electron 183.9999918 magnetization augmentation part 6.0924281 magnetization Broyden mixing: rms(total) = 0.90367E-03 rms(broyden)= 0.90348E-03 rms(prec ) = 0.11657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9145 7.6752 4.0193 2.4608 2.4608 1.6351 1.0173 1.0173 1.2758 1.0867 1.0867 1.1148 1.1148 0.9121 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.45942888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71527430 PAW double counting = 18760.60075445 -18615.98310617 entropy T*S EENTRO = 0.01171304 eigenvalues EBANDS = -2125.99984624 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67594190 eV energy without entropy = -380.68765494 energy(sigma->0) = -380.67984625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.1394719E-02 (-0.5138898E-05) number of electron 183.9999918 magnetization augmentation part 6.0924782 magnetization Broyden mixing: rms(total) = 0.48213E-03 rms(broyden)= 0.48200E-03 rms(prec ) = 0.65179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9766 8.1550 4.7785 2.7191 2.4983 1.9497 1.0077 1.0077 1.1483 1.1483 1.2165 1.0722 1.0722 1.0830 0.8792 0.9448 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.56949401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71222078 PAW double counting = 18758.26695071 -18613.64938251 entropy T*S EENTRO = 0.01171274 eigenvalues EBANDS = -2125.88804194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67733662 eV energy without entropy = -380.68904937 energy(sigma->0) = -380.68124087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5964803E-03 (-0.2410251E-05) number of electron 183.9999918 magnetization augmentation part 6.0925004 magnetization Broyden mixing: rms(total) = 0.32132E-03 rms(broyden)= 0.32119E-03 rms(prec ) = 0.42235E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9765 8.4165 5.0696 2.6978 2.5693 1.7888 1.0171 1.0171 1.3823 1.3823 1.1821 1.1821 1.0646 1.0646 0.9417 0.9417 0.9414 0.9414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.64601371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71198100 PAW double counting = 18758.42688179 -18613.80936503 entropy T*S EENTRO = 0.01171254 eigenvalues EBANDS = -2125.81182729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67793310 eV energy without entropy = -380.68964564 energy(sigma->0) = -380.68183728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2271191E-03 (-0.6886109E-06) number of electron 183.9999918 magnetization augmentation part 6.0924956 magnetization Broyden mixing: rms(total) = 0.25281E-03 rms(broyden)= 0.25273E-03 rms(prec ) = 0.31837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0012 8.4330 5.4985 2.9341 2.5766 2.0843 1.5333 1.5333 1.0116 1.0116 1.1819 1.1819 1.0633 1.0633 1.0904 1.0592 0.8967 0.9344 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.66636288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71165230 PAW double counting = 18758.65446206 -18614.03695519 entropy T*S EENTRO = 0.01171287 eigenvalues EBANDS = -2125.79136699 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67816022 eV energy without entropy = -380.68987309 energy(sigma->0) = -380.68206451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1520077E-03 (-0.5176445E-06) number of electron 183.9999918 magnetization augmentation part 6.0924852 magnetization Broyden mixing: rms(total) = 0.15135E-03 rms(broyden)= 0.15129E-03 rms(prec ) = 0.19312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0081 8.4847 5.7097 3.1611 2.5516 2.3163 1.7015 1.7015 1.0153 1.0153 1.1238 1.1238 1.0790 1.0790 1.1896 1.1896 0.9626 0.8906 0.9294 0.9294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.67238846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71161916 PAW double counting = 18758.52027719 -18613.90279587 entropy T*S EENTRO = 0.01171331 eigenvalues EBANDS = -2125.78543517 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67831223 eV energy without entropy = -380.69002554 energy(sigma->0) = -380.68221667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6534466E-04 (-0.3005728E-06) number of electron 183.9999918 magnetization augmentation part 6.0924747 magnetization Broyden mixing: rms(total) = 0.15328E-03 rms(broyden)= 0.15322E-03 rms(prec ) = 0.17453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0242 8.4557 6.0613 3.5168 2.5515 2.3399 1.7373 1.7373 1.0142 1.0142 1.5124 1.3858 1.1692 1.1692 1.0737 1.0737 1.0155 0.9406 0.9406 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.68545242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71170130 PAW double counting = 18758.38596808 -18613.76848906 entropy T*S EENTRO = 0.01171338 eigenvalues EBANDS = -2125.77251645 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67837757 eV energy without entropy = -380.69009095 energy(sigma->0) = -380.68228203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3329627E-04 (-0.1436179E-06) number of electron 183.9999918 magnetization augmentation part 6.0924769 magnetization Broyden mixing: rms(total) = 0.10697E-03 rms(broyden)= 0.10695E-03 rms(prec ) = 0.12062E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 8.6611 6.3071 3.9035 2.5875 2.4708 1.6299 1.6299 1.8636 1.0168 1.0168 1.1264 1.1264 1.1875 1.1875 1.0749 1.0749 1.0100 1.0100 0.9327 0.9327 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.69506375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71175614 PAW double counting = 18758.31277601 -18613.69528637 entropy T*S EENTRO = 0.01171311 eigenvalues EBANDS = -2125.76300361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67841087 eV energy without entropy = -380.69012398 energy(sigma->0) = -380.68231524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1600329E-04 (-0.9316704E-07) number of electron 183.9999918 magnetization augmentation part 6.0924813 magnetization Broyden mixing: rms(total) = 0.65134E-04 rms(broyden)= 0.65097E-04 rms(prec ) = 0.75436E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0115 8.7004 6.4662 4.1101 2.6650 2.5000 1.5414 1.5414 1.8483 1.0157 1.0157 1.2548 1.2548 1.2839 1.2839 1.0656 1.0656 1.0140 1.0140 0.9344 0.9344 0.8866 0.8572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.70302304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71179223 PAW double counting = 18758.38988343 -18613.77239636 entropy T*S EENTRO = 0.01171308 eigenvalues EBANDS = -2125.75509381 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67842687 eV energy without entropy = -380.69013995 energy(sigma->0) = -380.68233123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6348821E-05 (-0.3925248E-07) number of electron 183.9999918 magnetization augmentation part 6.0924813 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15235.19699201 -Hartree energ DENC = -21596.70362212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71180945 PAW double counting = 18758.46141306 -18613.84393391 entropy T*S EENTRO = 0.01171319 eigenvalues EBANDS = -2125.75451051 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.67843322 eV energy without entropy = -380.69014642 energy(sigma->0) = -380.68233762 -------------------------------------------------------------------------------------------------------- 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 -57.4320 2 -57.3873 3 -57.9049 4 -57.7523 5 -57.4305 6 -58.0259 7 -92.9514 8 -93.3931 9 -92.8643 10 -93.0920 11 -92.7859 12 -93.1420 13 -93.6980 14 -93.2304 15 -93.0305 16 -92.8917 17 -79.2856 18 -79.6313 19 -80.3687 20 -80.1433 21 -79.6084 22 -79.7889 23 -80.3775 24 -80.2362 25 -71.9088 26 -72.2259 27 -72.1771 28 -72.0966 29 -72.4082 30 -72.4283 31 -41.6291 32 -41.5150 33 -43.3085 34 -41.1643 35 -41.1329 36 -41.2388 37 -41.7149 38 -41.7569 39 -41.6815 40 -44.6828 41 -44.5880 42 -39.4504 43 -39.8470 44 -39.7017 45 -39.8143 46 -39.6927 47 -39.8405 48 -42.9763 49 -42.9744 50 -41.9866 51 -42.2996 52 -41.9048 53 -41.8293 54 -43.7757 55 -41.6148 56 -41.4175 57 -40.6662 58 -41.7152 59 -41.7140 60 -41.6313 61 -44.7256 62 -44.6959 63 -40.0953 64 -39.7998 65 -40.0450 66 -40.0684 67 -39.7058 68 -39.9831 69 -43.0047 70 -42.9663 71 -43.1851 72 -43.2208 E-fermi : -4.7769 XC(G=0): -1.0252 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.9404 2.00000 2 -24.9308 2.00000 3 -24.4444 2.00000 4 -24.3662 2.00000 5 -24.1999 2.00000 6 -24.0737 2.00000 7 -23.6615 2.00000 8 -23.5097 2.00000 9 -20.6283 2.00000 10 -20.4977 2.00000 11 -20.4638 2.00000 12 -20.1634 2.00000 13 -19.6173 2.00000 14 -19.1656 2.00000 15 -17.3294 2.00000 16 -17.1757 2.00000 17 -16.7972 2.00000 18 -16.6434 2.00000 19 -16.2784 2.00000 20 -16.2240 2.00000 21 -13.6892 2.00000 22 -13.5467 2.00000 23 -13.4219 2.00000 24 -13.2380 2.00000 25 -12.8807 2.00000 26 -12.7963 2.00000 27 -12.4835 2.00000 28 -12.4237 2.00000 29 -12.3845 2.00000 30 -12.1924 2.00000 31 -11.8692 2.00000 32 -11.5965 2.00000 33 -11.4269 2.00000 34 -11.4156 2.00000 35 -11.2970 2.00000 36 -11.2269 2.00000 37 -10.6227 2.00000 38 -10.4295 2.00000 39 -10.1643 2.00000 40 -10.0852 2.00000 41 -9.9846 2.00000 42 -9.8920 2.00000 43 -9.8674 2.00000 44 -9.7334 2.00000 45 -9.7250 2.00000 46 -9.6036 2.00000 47 -9.5135 2.00000 48 -9.4830 2.00000 49 -9.3898 2.00000 50 -9.3525 2.00000 51 -9.1543 2.00000 52 -9.1084 2.00000 53 -9.0844 2.00000 54 -8.9596 2.00000 55 -8.8943 2.00000 56 -8.7606 2.00000 57 -8.7519 2.00000 58 -8.6959 2.00000 59 -8.6167 2.00000 60 -8.5510 2.00000 61 -8.4870 2.00000 62 -8.2650 2.00000 63 -8.2000 2.00000 64 -8.1189 2.00000 65 -8.0640 2.00000 66 -7.9585 2.00000 67 -7.8594 2.00000 68 -7.8295 2.00000 69 -7.7872 2.00000 70 -7.7220 2.00000 71 -7.5887 2.00000 72 -7.4142 2.00000 73 -7.3827 2.00000 74 -7.3087 2.00000 75 -7.2931 2.00000 76 -7.1716 2.00000 77 -7.1490 2.00000 78 -6.9215 2.00000 79 -6.8913 2.00000 80 -6.7458 2.00000 81 -6.7351 2.00000 82 -6.6652 2.00000 83 -6.5252 2.00000 84 -6.4686 2.00000 85 -6.1733 2.00000 86 -5.9228 2.00000 87 -5.8823 2.00000 88 -5.5861 2.00000 89 -5.5497 2.00000 90 -5.4753 2.00001 91 -5.3671 2.00024 92 -4.9451 1.99975 93 -0.8343 -0.00000 94 -0.7166 -0.00000 95 -0.5383 -0.00000 96 -0.3901 -0.00000 97 -0.2765 -0.00000 98 -0.2006 -0.00000 99 -0.1030 -0.00000 100 0.0090 -0.00000 101 0.1159 -0.00000 102 0.1746 -0.00000 103 0.2227 -0.00000 104 0.3009 -0.00000 105 0.3461 -0.00000 106 0.3886 -0.00000 107 0.4565 -0.00000 108 0.4860 -0.00000 109 0.5175 -0.00000 110 0.5715 0.00000 111 0.5750 0.00000 112 0.6577 0.00000 113 0.6763 0.00000 114 0.7014 0.00000 115 0.7281 0.00000 116 0.7680 0.00000 117 0.7900 0.00000 118 0.8179 0.00000 119 0.8347 0.00000 120 0.8414 0.00000 121 0.8904 0.00000 122 0.9145 0.00000 123 0.9613 0.00000 124 0.9876 0.00000 125 1.0242 0.00000 126 1.0405 0.00000 127 1.0722 0.00000 128 1.0832 0.00000 129 1.1536 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 10.171 13.525 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.525 17.984 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.308 0.002 -0.003 8.429 -0.003 0.005 0.003 0.004 0.002 -4.305 0.001 -0.003 8.425 -0.001 -0.001 -0.001 -0.003 0.001 -4.301 0.005 -0.001 8.417 -0.004 -0.005 8.429 -0.003 0.005 -18.627 0.005 -0.010 -0.010 -0.013 -0.003 8.425 -0.001 0.005 -18.619 0.003 0.003 0.004 0.005 -0.001 8.417 -0.010 0.003 -18.603 total augmentation occupancy for first ion, spin component: 1 7.351 -3.130 0.092 0.191 -0.023 0.014 0.030 -0.004 -3.130 1.360 -0.069 -0.153 0.025 -0.008 -0.017 0.002 0.092 -0.069 1.594 -0.003 -0.006 0.138 -0.004 0.006 0.191 -0.153 -0.003 1.596 0.011 -0.004 0.133 -0.001 -0.023 0.025 -0.006 0.011 1.624 0.006 -0.001 0.126 0.014 -0.008 0.138 -0.004 0.006 0.012 -0.001 0.001 0.030 -0.017 -0.004 0.133 -0.001 -0.001 0.011 -0.000 -0.004 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010 ------------------------ 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 4510.14149 4664.57687 6060.46608 568.18772 -569.53181 1110.50883 Hartree 6481.39668 6801.64233 8313.66635 532.51248 -481.47018 1094.16182 E(xc) -722.72201 -723.47021 -723.40752 -0.02683 -0.31279 -0.20623 Local -12970.25653-13460.78918-16351.46166 -1103.09332 1029.13197 -2207.15077 n-local -62.63950 -60.47912 -59.85463 -1.65838 0.52869 -1.15280 augment 10.54050 10.41106 9.46003 -0.12322 1.46424 -0.13948 Kinetic 2738.37904 2739.19599 2723.12847 11.26891 18.15471 4.02798 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3975852 -16.1495043 -15.2401139 7.0673586 -2.0351865 0.0493373 in kB -0.4268174 -2.8749300 -2.7130406 1.2581291 -0.3623033 0.0087830 external PRESSURE = -2.0049293 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 ----------------------------------------------------------------------------------------------- 0.112E+03 -.311E+02 -.107E+03 -.111E+03 0.299E+02 0.103E+03 -.897E+00 0.118E+01 0.320E+01 0.138E-04 -.464E-04 0.657E-04 0.667E+02 0.187E+03 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-.464E-05 -.303E-04 -.275E+02 -.550E+02 -.580E+02 0.284E+02 0.612E+02 0.597E+02 -.994E+00 -.666E+01 -.179E+01 0.138E-04 0.141E-04 0.308E-06 -.773E+02 0.562E+02 -.470E+02 0.823E+02 -.597E+02 0.485E+02 -.548E+01 0.380E+01 -.166E+01 0.196E-04 -.512E-05 -.199E-04 -.714E+02 0.113E+02 0.657E+02 0.768E+02 -.961E+01 -.707E+02 -.523E+01 -.164E+01 0.486E+01 -.113E-04 0.319E-04 0.227E-04 -.357E+02 0.849E+02 -.320E+02 0.377E+02 -.907E+02 0.365E+02 -.195E+01 0.560E+01 -.434E+01 -.182E-04 0.556E-04 -.973E-06 ----------------------------------------------------------------------------------------------- 0.296E+02 -.547E+02 -.357E+02 0.405E-12 -.298E-12 0.398E-12 -.296E+02 0.547E+02 0.357E+02 0.914E-03 -.116E-02 -.352E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.72745 10.50383 5.12183 0.024295 -0.073203 -0.042342 8.30644 7.89091 4.40472 0.004515 -0.003171 0.022080 4.40329 9.07905 3.64514 -0.016222 0.016491 -0.043324 19.51034 12.88117 7.07120 -0.360374 0.662934 0.084940 16.91193 11.65410 7.79427 -2.055473 1.128695 -2.138297 17.59235 15.53059 7.04635 0.136018 -0.149471 0.093930 8.33276 9.75783 4.49684 -0.261046 -0.037852 -0.108137 5.34428 10.67468 3.91280 -0.108285 0.047155 0.026373 10.98721 10.71317 5.60839 -0.457540 0.051835 -0.080991 13.38000 9.34439 5.20818 0.415126 1.177194 -0.050022 11.47958 8.35164 7.50246 -0.178135 0.142267 0.325969 18.28214 11.60994 6.56492 -0.321175 0.105191 -0.494673 19.11241 14.58513 6.37531 -0.048278 0.324692 -0.185687 18.83928 8.45322 6.28487 0.280102 0.443005 0.450524 16.83088 6.45687 5.23047 0.341091 0.067447 0.472996 16.70591 7.35110 8.17207 -0.261141 0.272095 -0.005073 8.72795 10.38020 3.01524 -0.141712 0.048900 -0.016437 9.44050 10.23899 5.61134 -0.843617 -0.205773 0.274237 6.08305 11.21820 2.51079 -0.069145 0.010717 -0.058298 4.28027 11.88463 4.33979 -0.133192 0.009161 -0.009564 17.64854 11.78885 5.02677 0.079794 -0.253231 0.466440 18.74092 10.05366 6.71237 0.538934 -0.965415 -0.280844 18.91342 14.34701 4.72464 0.167103 -0.070215 0.128886 20.46710 15.55128 6.56078 -0.190365 -0.028427 -0.082175 11.93650 9.35058 6.14714 -0.207545 -0.198403 -0.042395 10.64702 9.14792 8.81049 0.345558 -0.329707 -0.457738 13.32213 11.14642 4.72117 2.696247 -0.119638 1.590944 17.43826 7.46913 6.58193 -0.234948 -0.281460 -0.534065 17.77848 7.72791 9.45063 0.847215 0.093333 0.563110 17.87244 5.19208 4.65651 -0.410869 0.415560 0.071041 6.39989 9.93180 6.00429 -0.064347 -0.013436 0.032312 6.99681 11.51189 5.48066 -0.029304 0.022253 -0.005634 7.97901 10.82644 2.56015 0.113569 -0.075962 0.080935 8.14752 7.42640 5.38969 -0.006738 0.016225 -0.004119 9.25815 7.50776 4.00378 -0.020305 0.035579 0.002396 7.50414 7.55387 3.72990 0.014048 -0.026179 -0.000227 3.60757 9.20810 2.89651 -0.027314 -0.027752 -0.023196 3.93598 8.73572 4.58080 -0.018286 -0.008291 0.019266 5.06665 8.27380 3.29607 0.009466 0.009949 -0.010997 5.51648 11.65704 1.85557 0.029308 -0.006126 0.011968 3.43073 11.61828 4.72468 0.025353 0.025150 -0.017694 11.42996 11.12083 4.24582 -1.081803 -0.151390 0.068693 11.10265 11.89495 6.55379 0.022941 -0.235307 -0.064855 14.46230 8.82425 6.14353 -0.075448 0.324215 -0.324523 13.60065 8.54367 3.90977 -0.442653 0.388611 0.518134 10.54305 7.32981 6.98863 -0.169455 -0.240691 0.053834 12.70418 7.72662 8.08717 0.013958 0.049851 -0.115096 9.71450 9.49608 8.64693 -0.445349 0.076118 -0.107133 11.12266 9.76626 9.45386 0.286107 0.110721 0.138576 14.39651 11.33365 4.77413 -1.714026 0.569240 0.090000 12.75946 11.77901 5.47826 2.488940 -1.363530 -1.707205 19.20206 12.90200 8.13302 0.523071 0.183267 0.110368 20.58652 12.70328 6.99183 0.098762 -0.067173 -0.120567 18.02188 12.48599 4.46318 0.108239 0.281198 0.049157 16.97663 11.89874 8.84012 0.327602 0.118471 0.519631 16.76134 10.57726 7.62898 -1.179915 -0.006660 0.562471 16.05212 12.30678 7.28652 1.283198 -1.475600 1.163929 17.54893 16.54554 6.60681 0.156177 -0.160232 -0.016475 17.63132 15.66476 8.14291 0.044502 -0.054851 -0.088769 16.61649 15.06343 6.81893 0.260448 -0.124178 -0.019611 19.08578 15.08474 4.11838 -0.007129 0.038810 0.092198 20.45265 16.16211 7.31215 0.040990 0.100198 0.025558 19.12840 8.35268 4.83357 0.046165 -0.075343 -0.182337 19.99860 8.01413 7.11610 0.004279 -0.199134 -0.121987 15.58373 5.81120 5.73197 0.024513 0.049565 0.035860 16.58549 7.31506 4.05427 -0.032731 0.131195 -0.151650 15.60987 8.35961 8.36708 0.071751 -0.142568 -0.154790 16.17016 5.97087 8.33705 0.046694 -0.050282 -0.033474 17.93367 8.71114 9.70542 -0.094436 -0.428465 -0.075222 18.60758 7.16214 9.68851 -0.486684 0.313392 -0.192015 18.60440 5.42281 3.99727 0.194701 0.030313 -0.156447 18.15099 4.43105 5.25963 0.084203 -0.241877 0.177331 ----------------------------------------------------------------------------------- total drift: 0.003346 0.008539 0.020569 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.6784332216 eV energy without entropy= -380.6901464155 energy(sigma->0) = -380.68233762 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.502 0.013 2.188 2 0.672 1.504 0.017 2.192 3 0.672 1.505 0.017 2.194 4 0.674 1.499 0.014 2.186 5 0.670 1.495 0.016 2.182 6 0.669 1.486 0.017 2.172 7 0.669 0.968 0.338 1.975 8 0.674 0.965 0.321 1.960 9 0.686 0.985 0.291 1.961 10 0.681 0.933 0.206 1.820 11 0.678 0.979 0.233 1.891 12 0.669 0.977 0.352 1.999 13 0.669 0.935 0.303 1.908 14 0.672 0.958 0.269 1.900 15 0.679 0.968 0.223 1.870 16 0.680 0.984 0.241 1.904 17 1.244 2.947 0.010 4.201 18 1.239 2.987 0.006 4.232 19 1.242 2.952 0.010 4.204 20 1.245 2.944 0.010 4.199 21 1.242 2.948 0.010 4.200 22 1.234 2.983 0.004 4.221 23 1.241 2.950 0.010 4.201 24 1.246 2.940 0.011 4.197 25 0.974 2.211 0.006 3.191 26 0.965 2.233 0.014 3.212 27 1.004 2.062 0.013 3.079 28 0.974 2.181 0.006 3.161 29 0.961 2.230 0.013 3.205 30 0.964 2.236 0.014 3.215 31 0.160 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.147 0.006 0.000 0.153 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 0.162 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.151 43 0.150 0.001 0.000 0.150 44 0.148 0.001 0.000 0.149 45 0.145 0.001 0.000 0.146 46 0.154 0.001 0.000 0.155 47 0.151 0.001 0.000 0.151 48 0.164 0.004 0.000 0.168 49 0.163 0.004 0.000 0.167 50 0.146 0.003 0.000 0.149 51 0.138 0.003 0.000 0.141 52 0.159 0.002 0.000 0.161 53 0.160 0.002 0.000 0.162 54 0.151 0.006 0.000 0.158 55 0.165 0.002 0.000 0.168 56 0.162 0.002 0.000 0.164 57 0.145 0.002 0.000 0.147 58 0.160 0.002 0.000 0.162 59 0.161 0.002 0.000 0.163 60 0.160 0.002 0.000 0.162 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.162 63 0.153 0.001 0.000 0.154 64 0.152 0.001 0.000 0.153 65 0.151 0.001 0.000 0.152 66 0.153 0.001 0.000 0.153 67 0.151 0.001 0.000 0.151 68 0.152 0.001 0.000 0.152 69 0.158 0.004 0.000 0.162 70 0.157 0.004 0.000 0.161 71 0.162 0.004 0.000 0.167 72 0.163 0.004 0.000 0.167 -------------------------------------------------- tot 33.10 55.55 3.02 91.67 total amount of memory used by VASP MPI-rank0 563015. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7983. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 673.378 User time (sec): 594.125 System time (sec): 79.253 Elapsed time (sec): 673.579 Maximum memory used (kb): 1292464. Average memory used (kb): N/A Minor page faults: 368610 Major page faults: 0 Voluntary context switches: 11766