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 08:59:28 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 0.340- 31 1.10 32 1.11 8 1.85 7 1.88 2 0.276 0.395 0.293- 36 1.10 34 1.10 35 1.10 7 1.87 3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.650 0.643 0.473- 52 1.10 53 1.11 12 1.85 13 1.89 5 0.560 0.583 0.515- 55 1.10 57 1.11 56 1.13 12 1.87 6 0.587 0.777 0.471- 59 1.10 60 1.10 58 1.11 13 1.91 7 0.277 0.488 0.299- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.178 0.534 0.260- 20 1.66 19 1.67 1 1.85 3 1.87 9 0.367 0.536 0.373- 42 1.49 43 1.52 18 1.64 25 1.74 10 0.447 0.466 0.347- 45 1.48 44 1.53 25 1.73 27 1.87 11 0.383 0.419 0.499- 47 1.51 46 1.52 26 1.73 25 1.73 12 0.608 0.580 0.436- 21 1.63 22 1.64 4 1.85 5 1.87 13 0.637 0.729 0.426- 23 1.67 24 1.69 4 1.89 6 1.91 14 0.628 0.424 0.421- 64 1.49 63 1.51 22 1.63 28 1.76 15 0.562 0.323 0.351- 66 1.50 65 1.50 30 1.73 28 1.74 16 0.557 0.368 0.546- 67 1.50 68 1.50 29 1.72 28 1.78 17 0.290 0.519 0.200- 33 0.98 7 1.66 18 0.315 0.512 0.372- 9 1.64 7 1.65 19 0.202 0.561 0.166- 40 0.97 8 1.67 20 0.142 0.594 0.288- 41 0.97 8 1.66 21 0.590 0.589 0.335- 54 0.97 12 1.63 22 0.624 0.502 0.448- 14 1.63 12 1.64 23 0.631 0.717 0.316- 61 0.97 13 1.67 24 0.683 0.776 0.439- 62 0.97 13 1.69 25 0.399 0.468 0.410- 10 1.73 11 1.73 9 1.74 26 0.354 0.457 0.586- 48 1.02 49 1.02 11 1.73 27 0.448 0.558 0.321- 50 1.10 51 1.20 10 1.87 28 0.582 0.372 0.438- 15 1.74 14 1.76 16 1.78 29 0.594 0.387 0.632- 69 1.00 70 1.00 16 1.72 30 0.596 0.260 0.312- 72 1.02 71 1.02 15 1.73 31 0.213 0.497 0.399- 1 1.10 32 0.233 0.576 0.365- 1 1.11 33 0.265 0.541 0.170- 17 0.98 34 0.271 0.371 0.358- 2 1.10 35 0.308 0.376 0.266- 2 1.10 36 0.250 0.378 0.248- 2 1.10 37 0.120 0.461 0.192- 3 1.10 38 0.131 0.437 0.304- 3 1.10 39 0.168 0.414 0.219- 3 1.10 40 0.183 0.583 0.123- 19 0.97 41 0.114 0.581 0.314- 20 0.97 42 0.382 0.556 0.282- 9 1.49 43 0.369 0.596 0.436- 9 1.52 44 0.482 0.438 0.412- 10 1.53 45 0.454 0.430 0.262- 10 1.48 46 0.351 0.367 0.464- 11 1.52 47 0.423 0.386 0.539- 11 1.51 48 0.323 0.475 0.575- 26 1.02 49 0.370 0.489 0.629- 26 1.02 50 0.484 0.565 0.317- 27 1.10 51 0.430 0.589 0.380- 27 1.20 52 0.639 0.644 0.543- 4 1.10 53 0.686 0.633 0.466- 4 1.11 54 0.602 0.624 0.297- 21 0.97 55 0.564 0.593 0.587- 5 1.10 56 0.554 0.529 0.498- 5 1.13 57 0.535 0.617 0.484- 5 1.11 58 0.585 0.828 0.442- 6 1.11 59 0.588 0.783 0.544- 6 1.10 60 0.554 0.753 0.456- 6 1.10 61 0.637 0.754 0.276- 23 0.97 62 0.682 0.807 0.488- 24 0.97 63 0.638 0.418 0.323- 14 1.51 64 0.667 0.401 0.475- 14 1.49 65 0.520 0.290 0.383- 15 1.50 66 0.553 0.366 0.271- 15 1.50 67 0.521 0.418 0.558- 16 1.50 68 0.540 0.298 0.557- 16 1.50 69 0.598 0.435 0.647- 29 1.00 70 0.620 0.358 0.646- 29 1.00 71 0.621 0.271 0.267- 30 1.02 72 0.606 0.221 0.352- 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) 0.223823470 0.525233090 0.340446280 0.276269900 0.394601820 0.292598440 0.146184860 0.454089560 0.242032370 0.649518600 0.643241130 0.472674840 0.559724690 0.583408640 0.514840490 0.586676430 0.776730930 0.470949790 0.277234530 0.487921900 0.298638050 0.177565750 0.533868350 0.259882140 0.366950180 0.536242180 0.373338040 0.446853990 0.466496940 0.347142510 0.382510520 0.419067510 0.499376830 0.608357720 0.580273900 0.436489290 0.636961610 0.729050100 0.425774570 0.628293480 0.423548630 0.421004100 0.561926330 0.322858550 0.350555800 0.557341720 0.367827410 0.546403140 0.290408730 0.519455640 0.200017480 0.314754790 0.511630470 0.372497920 0.202206360 0.560837330 0.166372150 0.142180840 0.594318680 0.288189000 0.589806750 0.588971060 0.334891750 0.624058660 0.502433230 0.448217060 0.630749480 0.717139250 0.315949770 0.683025590 0.776266970 0.439020410 0.398561670 0.468452390 0.409919860 0.354368100 0.457173800 0.586492750 0.447577130 0.557977340 0.320744340 0.581532670 0.372142130 0.438137490 0.593589070 0.386732680 0.631751910 0.596152820 0.259864480 0.311667260 0.212728400 0.496680390 0.399378740 0.232572680 0.575852140 0.364560300 0.265361410 0.541408020 0.169848250 0.270981350 0.371487690 0.358215790 0.307961540 0.375546910 0.265861950 0.249547800 0.377927360 0.247705420 0.119651740 0.460509220 0.192179250 0.130575420 0.436823960 0.304380540 0.168276110 0.413806810 0.218739090 0.183280980 0.582916660 0.122670950 0.113790440 0.581167830 0.313825620 0.381860180 0.556397050 0.282412900 0.369287970 0.595531700 0.436259250 0.481745410 0.438494940 0.411964860 0.453917120 0.430239010 0.262113170 0.350644470 0.366546320 0.463598310 0.423161110 0.386079930 0.538693430 0.323164600 0.475058720 0.575402650 0.370124630 0.488681700 0.629490000 0.483702600 0.565297750 0.317010630 0.430324050 0.589078040 0.379737700 0.638848880 0.644251180 0.543008530 0.685773550 0.633287000 0.465928120 0.601867340 0.624294250 0.297296040 0.563637830 0.593247230 0.586846230 0.553602100 0.529394610 0.497824650 0.534952270 0.617120090 0.483703600 0.585451560 0.827515170 0.441517320 0.588265820 0.783206930 0.543952410 0.554214030 0.753268810 0.455716280 0.636869080 0.753990540 0.275907260 0.682203150 0.807404210 0.488383570 0.638267020 0.417714830 0.322563770 0.667089700 0.401230490 0.475454130 0.519896530 0.290280850 0.383125830 0.553460780 0.365838000 0.270699070 0.520751930 0.417876470 0.557908480 0.539511810 0.298357500 0.556687720 0.598245360 0.434923080 0.647430230 0.620146680 0.358367990 0.646381170 0.620953790 0.270969620 0.267467360 0.605842180 0.221375860 0.351941680 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) 0.22382347 0.52523309 0.34044628 0.27626990 0.39460182 0.29259844 0.14618486 0.45408956 0.24203237 0.64951860 0.64324113 0.47267484 0.55972469 0.58340864 0.51484049 0.58667643 0.77673093 0.47094979 0.27723453 0.48792190 0.29863805 0.17756575 0.53386835 0.25988214 0.36695018 0.53624218 0.37333804 0.44685399 0.46649694 0.34714251 0.38251052 0.41906751 0.49937683 0.60835772 0.58027390 0.43648929 0.63696161 0.72905010 0.42577457 0.62829348 0.42354863 0.42100410 0.56192633 0.32285855 0.35055580 0.55734172 0.36782741 0.54640314 0.29040873 0.51945564 0.20001748 0.31475479 0.51163047 0.37249792 0.20220636 0.56083733 0.16637215 0.14218084 0.59431868 0.28818900 0.58980675 0.58897106 0.33489175 0.62405866 0.50243323 0.44821706 0.63074948 0.71713925 0.31594977 0.68302559 0.77626697 0.43902041 0.39856167 0.46845239 0.40991986 0.35436810 0.45717380 0.58649275 0.44757713 0.55797734 0.32074434 0.58153267 0.37214213 0.43813749 0.59358907 0.38673268 0.63175191 0.59615282 0.25986448 0.31166726 0.21272840 0.49668039 0.39937874 0.23257268 0.57585214 0.36456030 0.26536141 0.54140802 0.16984825 0.27098135 0.37148769 0.35821579 0.30796154 0.37554691 0.26586195 0.24954780 0.37792736 0.24770542 0.11965174 0.46050922 0.19217925 0.13057542 0.43682396 0.30438054 0.16827611 0.41380681 0.21873909 0.18328098 0.58291666 0.12267095 0.11379044 0.58116783 0.31382562 0.38186018 0.55639705 0.28241290 0.36928797 0.59553170 0.43625925 0.48174541 0.43849494 0.41196486 0.45391712 0.43023901 0.26211317 0.35064447 0.36654632 0.46359831 0.42316111 0.38607993 0.53869343 0.32316460 0.47505872 0.57540265 0.37012463 0.48868170 0.62949000 0.48370260 0.56529775 0.31701063 0.43032405 0.58907804 0.37973770 0.63884888 0.64425118 0.54300853 0.68577355 0.63328700 0.46592812 0.60186734 0.62429425 0.29729604 0.56363783 0.59324723 0.58684623 0.55360210 0.52939461 0.49782465 0.53495227 0.61712009 0.48370360 0.58545156 0.82751517 0.44151732 0.58826582 0.78320693 0.54395241 0.55421403 0.75326881 0.45571628 0.63686908 0.75399054 0.27590726 0.68220315 0.80740421 0.48838357 0.63826702 0.41771483 0.32256377 0.66708970 0.40123049 0.47545413 0.51989653 0.29028085 0.38312583 0.55346078 0.36583800 0.27069907 0.52075193 0.41787647 0.55790848 0.53951181 0.29835750 0.55668772 0.59824536 0.43492308 0.64743023 0.62014668 0.35836799 0.64638117 0.62095379 0.27096962 0.26746736 0.60584218 0.22137586 0.35194168 position of ions in cartesian coordinates (Angst): 6.71470410 10.50466180 5.10669420 8.28809700 7.89203640 4.38897660 4.38554580 9.08179120 3.63048555 19.48555800 12.86482260 7.09012260 16.79174070 11.66817280 7.72260735 17.60029290 15.53461860 7.06424685 8.31703590 9.75843800 4.47957075 5.32697250 10.67736700 3.89823210 11.00850540 10.72484360 5.60007060 13.40561970 9.32993880 5.20713765 11.47531560 8.38135020 7.49065245 18.25073160 11.60547800 6.54733935 19.10884830 14.58100200 6.38661855 18.84880440 8.47097260 6.31506150 16.85778990 6.45717100 5.25833700 16.72025160 7.35654820 8.19604710 8.71226190 10.38911280 3.00026220 9.44264370 10.23260940 5.58746880 6.06619080 11.21674660 2.49558225 4.26542520 11.88637360 4.32283500 17.69420250 11.77942120 5.02337625 18.72175980 10.04866460 6.72325590 18.92248440 14.34278500 4.73924655 20.49076770 15.52533940 6.58530615 11.95685010 9.36904780 6.14879790 10.63104300 9.14347600 8.79739125 13.42731390 11.15954680 4.81116510 17.44598010 7.44284260 6.57206235 17.80767210 7.73465360 9.47627865 17.88458460 5.19728960 4.67500890 6.38185200 9.93360780 5.99068110 6.97718040 11.51704280 5.46840450 7.96084230 10.82816040 2.54772375 8.12944050 7.42975380 5.37323685 9.23884620 7.51093820 3.98792925 7.48643400 7.55854720 3.71558130 3.58955220 9.21018440 2.88268875 3.91726260 8.73647920 4.56570810 5.04828330 8.27613620 3.28108635 5.49842940 11.65833320 1.84006425 3.41371320 11.62335660 4.70738430 11.45580540 11.12794100 4.23619350 11.07863910 11.91063400 6.54388875 14.45236230 8.76989880 6.17947290 13.61751360 8.60478020 3.93169755 10.51933410 7.33092640 6.95397465 12.69483330 7.72159860 8.08040145 9.69493800 9.50117440 8.63103975 11.10373890 9.77363400 9.44235000 14.51107800 11.30595500 4.75515945 12.90972150 11.78156080 5.69606550 19.16546640 12.88502360 8.14512795 20.57320650 12.66574000 6.98892180 18.05602020 12.48588500 4.45944060 16.90913490 11.86494460 8.80269345 16.60806300 10.58789220 7.46736975 16.04856810 12.34240180 7.25555400 17.56354680 16.55030340 6.62275980 17.64797460 15.66413860 8.15928615 16.62642090 15.06537620 6.83574420 19.10607240 15.07981080 4.13860890 20.46609450 16.14808420 7.32575355 19.14801060 8.35429660 4.83845655 20.01269100 8.02460980 7.13181195 15.59689590 5.80561700 5.74688745 16.60382340 7.31676000 4.06048605 15.62255790 8.35752940 8.36862720 16.18535430 5.96715000 8.35031580 17.94736080 8.69846160 9.71145345 18.60440040 7.16735980 9.69571755 18.62861370 5.41939240 4.01201040 18.17526540 4.42751720 5.27912520 -------------------------------------------------------------------------------------------------------- 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 563048. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8016. 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 2413 Maximum index for augmentation-charges 1417 (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) : 0.1442466E+04 (-0.4419873E+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 = 15222.70608658 -Hartree energ DENC = -20748.57702696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89977062 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01912142 eigenvalues EBANDS = -1101.43229534 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1442.46560851 eV energy without entropy = 1442.44648708 energy(sigma->0) = 1442.45923470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1215266E+04 (-0.1141434E+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 = 15222.70608658 -Hartree energ DENC = -20748.57702696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89977062 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05249191 eigenvalues EBANDS = -2316.73187924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.19939509 eV energy without entropy = 227.14690319 energy(sigma->0) = 227.18189779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5919257E+03 (-0.5884555E+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 = 15222.70608658 -Hartree energ DENC = -20748.57702696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89977062 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01441318 eigenvalues EBANDS = -2908.61950344 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.72630784 eV energy without entropy = -364.74072102 energy(sigma->0) = -364.73111223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6524880E+02 (-0.6498626E+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 = 15222.70608658 -Hartree energ DENC = -20748.57702696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89977062 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159694 eigenvalues EBANDS = -2973.86548641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.97510704 eV energy without entropy = -429.98670398 energy(sigma->0) = -429.97897269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1429363E+01 (-0.1426612E+01) number of electron 184.0000008 magnetization augmentation part 8.2401136 magnetization Broyden mixing: rms(total) = 0.42335E+01 rms(broyden)= 0.42310E+01 rms(prec ) = 0.43927E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -20748.57702696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.89977062 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01159695 eigenvalues EBANDS = -2975.29484899 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.40446961 eV energy without entropy = -431.41606656 energy(sigma->0) = -431.40833526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4512603E+02 (-0.1483134E+02) number of electron 184.0000015 magnetization augmentation part 6.3289885 magnetization Broyden mixing: rms(total) = 0.20671E+01 rms(broyden)= 0.20663E+01 rms(prec ) = 0.21045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1431 1.1431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21173.32032513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.89421274 PAW double counting = 10072.89918759 -9927.33382008 entropy T*S EENTRO = 0.01580048 eigenvalues EBANDS = -2525.38129203 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -386.27844426 eV energy without entropy = -386.29424473 energy(sigma->0) = -386.28371108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3368341E+01 (-0.1200859E+01) number of electron 184.0000018 magnetization augmentation part 6.0549384 magnetization Broyden mixing: rms(total) = 0.10292E+01 rms(broyden)= 0.10290E+01 rms(prec ) = 0.10541E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 1.2834 1.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21310.98606660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.74245330 PAW double counting = 14862.58699914 -14717.68166289 entropy T*S EENTRO = 0.03295546 eigenvalues EBANDS = -2391.55257431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.91010374 eV energy without entropy = -382.94305920 energy(sigma->0) = -382.92108889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1412061E+01 (-0.1868890E+00) number of electron 184.0000018 magnetization augmentation part 6.1418933 magnetization Broyden mixing: rms(total) = 0.41722E+00 rms(broyden)= 0.41719E+00 rms(prec ) = 0.43568E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 2.3010 1.0810 1.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21385.99676227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.72110562 PAW double counting = 17061.37784112 -16916.68467151 entropy T*S EENTRO = 0.02416234 eigenvalues EBANDS = -2318.88751045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -381.49804297 eV energy without entropy = -381.52220531 energy(sigma->0) = -381.50609708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5612191E+00 (-0.5373912E-01) number of electron 184.0000018 magnetization augmentation part 6.1116124 magnetization Broyden mixing: rms(total) = 0.87520E-01 rms(broyden)= 0.87462E-01 rms(prec ) = 0.10796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 2.2912 1.0461 1.0461 1.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21471.10967895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.90494860 PAW double counting = 18723.11446069 -18578.70725157 entropy T*S EENTRO = 0.02550546 eigenvalues EBANDS = -2237.11260029 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.93682388 eV energy without entropy = -380.96232933 energy(sigma->0) = -380.94532570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5677668E-01 (-0.1086808E-01) number of electron 184.0000018 magnetization augmentation part 6.1001555 magnetization Broyden mixing: rms(total) = 0.65809E-01 rms(broyden)= 0.65781E-01 rms(prec ) = 0.81927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.2530 1.5133 1.0549 1.0549 0.7779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21494.48358795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.43468750 PAW double counting = 18762.70757059 -18618.23904974 entropy T*S EENTRO = 0.02582045 eigenvalues EBANDS = -2214.27328022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88004720 eV energy without entropy = -380.90586764 energy(sigma->0) = -380.88865401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1943641E-01 (-0.2523913E-02) number of electron 184.0000018 magnetization augmentation part 6.1035277 magnetization Broyden mixing: rms(total) = 0.44075E-01 rms(broyden)= 0.44045E-01 rms(prec ) = 0.60296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.2227 2.2227 1.1194 1.1194 0.8004 0.8004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21506.96166707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.61907936 PAW double counting = 18756.18795247 -18611.66819007 entropy T*S EENTRO = 0.02616177 eigenvalues EBANDS = -2202.01173944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.86061078 eV energy without entropy = -380.88677256 energy(sigma->0) = -380.86933137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2422844E-01 (-0.1803219E-02) number of electron 184.0000018 magnetization augmentation part 6.1028017 magnetization Broyden mixing: rms(total) = 0.21920E-01 rms(broyden)= 0.21914E-01 rms(prec ) = 0.36370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4328 2.6469 2.6469 1.0847 1.0847 1.0416 0.7623 0.7623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21528.52579053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.97917700 PAW double counting = 18757.08808426 -18612.51010585 entropy T*S EENTRO = 0.02652766 eigenvalues EBANDS = -2180.84206707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.83638235 eV energy without entropy = -380.86291001 energy(sigma->0) = -380.84522490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5497912E-02 (-0.1313341E-02) number of electron 184.0000018 magnetization augmentation part 6.0998466 magnetization Broyden mixing: rms(total) = 0.18209E-01 rms(broyden)= 0.18196E-01 rms(prec ) = 0.27210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 3.0459 2.5207 1.2813 1.2813 1.0549 1.0549 0.7876 0.7876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21546.36108204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.25240972 PAW double counting = 18748.02602366 -18603.41891135 entropy T*S EENTRO = 0.02573913 eigenvalues EBANDS = -2163.30285573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.83088443 eV energy without entropy = -380.85662356 energy(sigma->0) = -380.83946414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1316687E-01 (-0.1773400E-02) number of electron 184.0000018 magnetization augmentation part 6.0959935 magnetization Broyden mixing: rms(total) = 0.21270E-01 rms(broyden)= 0.21241E-01 rms(prec ) = 0.25688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 3.5574 2.4977 1.3607 1.3607 1.0313 1.0313 0.9749 0.6957 0.6957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21560.80190234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39361714 PAW double counting = 18728.82030284 -18584.20995110 entropy T*S EENTRO = 0.02623545 eigenvalues EBANDS = -2149.02014548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.84405130 eV energy without entropy = -380.87028676 energy(sigma->0) = -380.85279645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4297217E-02 (-0.5497118E-03) number of electron 184.0000018 magnetization augmentation part 6.0975043 magnetization Broyden mixing: rms(total) = 0.15021E-01 rms(broyden)= 0.15017E-01 rms(prec ) = 0.18195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 3.8555 2.4749 1.9384 0.9365 0.9365 1.1234 1.1234 0.9575 0.7622 0.7622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21567.06659910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.42937398 PAW double counting = 18714.48885185 -18569.86790231 entropy T*S EENTRO = 0.02643316 eigenvalues EBANDS = -2142.80629828 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.84834852 eV energy without entropy = -380.87478168 energy(sigma->0) = -380.85715957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8700430E-02 (-0.4791527E-03) number of electron 184.0000018 magnetization augmentation part 6.0960234 magnetization Broyden mixing: rms(total) = 0.12682E-01 rms(broyden)= 0.12639E-01 rms(prec ) = 0.14938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6191 5.1433 2.6184 2.4602 0.9675 0.9675 1.1309 1.0477 1.0477 0.8357 0.7958 0.7958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21572.74394491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47370119 PAW double counting = 18714.15902090 -18569.54128178 entropy T*S EENTRO = 0.02541503 eigenvalues EBANDS = -2137.17775156 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.85704895 eV energy without entropy = -380.88246398 energy(sigma->0) = -380.86552063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8912887E-02 (-0.2607467E-03) number of electron 184.0000018 magnetization augmentation part 6.0971066 magnetization Broyden mixing: rms(total) = 0.67432E-02 rms(broyden)= 0.67059E-02 rms(prec ) = 0.80470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5648 5.5190 2.5697 2.4210 1.1753 1.0823 1.0823 0.9160 0.9160 0.7657 0.7657 0.9075 0.6576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21577.76616168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48536093 PAW double counting = 18711.89008848 -18567.26872628 entropy T*S EENTRO = 0.02623505 eigenvalues EBANDS = -2132.18055053 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.86596184 eV energy without entropy = -380.89219689 energy(sigma->0) = -380.87470686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.2789252E-02 (-0.5314254E-04) number of electron 184.0000018 magnetization augmentation part 6.0973980 magnetization Broyden mixing: rms(total) = 0.46586E-02 rms(broyden)= 0.46503E-02 rms(prec ) = 0.57624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 5.9301 2.7631 2.4716 0.9597 0.9597 1.2341 1.1150 1.1150 0.9076 0.9076 0.8197 0.6898 0.6898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21578.49283399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.48455492 PAW double counting = 18712.02319923 -18567.39995540 entropy T*S EENTRO = 0.02581596 eigenvalues EBANDS = -2131.45732399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.86875109 eV energy without entropy = -380.89456705 energy(sigma->0) = -380.87735641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.6177581E-02 (-0.4614959E-04) number of electron 184.0000018 magnetization augmentation part 6.0972942 magnetization Broyden mixing: rms(total) = 0.46116E-02 rms(broyden)= 0.46039E-02 rms(prec ) = 0.54994E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7114 6.7078 3.3326 2.3279 2.3279 1.1770 1.1770 0.9493 0.9493 0.9973 0.9973 0.7372 0.7372 0.8173 0.7242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21579.60627221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.47983873 PAW double counting = 18717.44957131 -18572.82730142 entropy T*S EENTRO = 0.02616833 eigenvalues EBANDS = -2130.34472559 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.87492867 eV energy without entropy = -380.90109700 energy(sigma->0) = -380.88365145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8425364E-02 (-0.9334428E-04) number of electron 184.0000018 magnetization augmentation part 6.0965848 magnetization Broyden mixing: rms(total) = 0.28210E-02 rms(broyden)= 0.28066E-02 rms(prec ) = 0.31685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6694 6.8535 3.3920 2.3332 2.3332 0.9811 0.9811 1.1308 1.1308 0.9826 0.9826 0.8928 0.8928 0.7503 0.7503 0.6537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21580.70347253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46802024 PAW double counting = 18724.92489360 -18580.30194509 entropy T*S EENTRO = 0.02580478 eigenvalues EBANDS = -2129.24444721 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88335404 eV energy without entropy = -380.90915881 energy(sigma->0) = -380.89195563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9945890E-03 (-0.6293629E-05) number of electron 184.0000018 magnetization augmentation part 6.0966756 magnetization Broyden mixing: rms(total) = 0.17199E-02 rms(broyden)= 0.17196E-02 rms(prec ) = 0.20220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6850 7.1990 3.6655 2.3646 2.3646 1.1364 1.1364 1.1426 1.1426 1.1415 0.9252 0.9252 0.7607 0.7607 0.8927 0.7215 0.6799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21580.83505086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46594697 PAW double counting = 18723.42966628 -18578.80611593 entropy T*S EENTRO = 0.02586218 eigenvalues EBANDS = -2129.11244943 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88434862 eV energy without entropy = -380.91021080 energy(sigma->0) = -380.89296935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1643210E-02 (-0.1158436E-04) number of electron 184.0000018 magnetization augmentation part 6.0969861 magnetization Broyden mixing: rms(total) = 0.11450E-02 rms(broyden)= 0.11441E-02 rms(prec ) = 0.13501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6942 7.5901 3.8499 2.4409 2.4409 1.1194 1.1194 1.1633 1.1633 1.1666 1.1666 0.9696 0.8596 0.8596 0.7569 0.7569 0.7483 0.6298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21580.98397511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46173517 PAW double counting = 18722.03225335 -18577.40825167 entropy T*S EENTRO = 0.02586513 eigenvalues EBANDS = -2128.96141089 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88599183 eV energy without entropy = -380.91185697 energy(sigma->0) = -380.89461354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.7300081E-03 (-0.1733439E-05) number of electron 184.0000018 magnetization augmentation part 6.0969259 magnetization Broyden mixing: rms(total) = 0.64961E-03 rms(broyden)= 0.64887E-03 rms(prec ) = 0.82326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7512 8.0056 4.4498 2.5787 2.5787 1.1537 1.1537 1.2854 1.2854 1.1276 1.1276 1.1848 0.8947 0.8947 0.7548 0.7548 0.8931 0.7374 0.6610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.07907254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46156920 PAW double counting = 18722.49170837 -18577.86776693 entropy T*S EENTRO = 0.02589641 eigenvalues EBANDS = -2128.86684852 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88672184 eV energy without entropy = -380.91261825 energy(sigma->0) = -380.89535398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7552847E-03 (-0.4285952E-05) number of electron 184.0000018 magnetization augmentation part 6.0968040 magnetization Broyden mixing: rms(total) = 0.41266E-03 rms(broyden)= 0.41217E-03 rms(prec ) = 0.51566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7713 8.2299 5.0301 2.6232 2.6232 1.8919 1.0959 1.0959 1.2325 1.0982 1.0982 0.7572 0.7572 0.9853 0.9649 0.9649 0.9094 0.9094 0.7475 0.6406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.15675729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46092129 PAW double counting = 18722.34000298 -18577.71613007 entropy T*S EENTRO = 0.02589692 eigenvalues EBANDS = -2128.78920314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88747713 eV energy without entropy = -380.91337405 energy(sigma->0) = -380.89610944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2747333E-03 (-0.6072730E-06) number of electron 184.0000018 magnetization augmentation part 6.0968120 magnetization Broyden mixing: rms(total) = 0.25145E-03 rms(broyden)= 0.25138E-03 rms(prec ) = 0.33312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8097 8.5423 5.1931 2.9742 2.5112 2.1498 1.1657 1.1657 1.3520 1.1863 1.1863 1.1038 1.1038 0.8856 0.8856 0.7568 0.7568 0.9394 0.9394 0.7494 0.6462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.16747786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46031518 PAW double counting = 18721.95851785 -18577.33471429 entropy T*S EENTRO = 0.02589708 eigenvalues EBANDS = -2128.77808200 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88775186 eV energy without entropy = -380.91364894 energy(sigma->0) = -380.89638422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1940786E-03 (-0.1010049E-05) number of electron 184.0000018 magnetization augmentation part 6.0968879 magnetization Broyden mixing: rms(total) = 0.43826E-03 rms(broyden)= 0.43810E-03 rms(prec ) = 0.47097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8051 8.4185 5.7086 3.0734 2.5942 2.2677 1.4821 1.0777 1.0777 1.2436 1.2436 0.7557 0.7557 0.9353 0.9353 0.9222 0.9222 1.0394 1.0394 1.0278 0.7406 0.6455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.19713304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46030372 PAW double counting = 18721.61009704 -18576.98628846 entropy T*S EENTRO = 0.02589695 eigenvalues EBANDS = -2128.74861432 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88794594 eV energy without entropy = -380.91384288 energy(sigma->0) = -380.89657825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7236045E-04 (-0.2559631E-06) number of electron 184.0000018 magnetization augmentation part 6.0968649 magnetization Broyden mixing: rms(total) = 0.29180E-03 rms(broyden)= 0.29165E-03 rms(prec ) = 0.31496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8227 8.5511 5.8921 3.3725 2.4400 2.4400 1.8237 1.1008 1.1008 1.1665 1.1665 1.1219 1.1219 0.7554 0.7554 0.9084 0.9084 1.0890 1.0890 0.9542 0.9542 0.7421 0.6462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.20335340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46054435 PAW double counting = 18721.80630608 -18577.18267466 entropy T*S EENTRO = 0.02588947 eigenvalues EBANDS = -2128.74252231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88801830 eV energy without entropy = -380.91390777 energy(sigma->0) = -380.89664812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4314894E-04 (-0.4986181E-06) number of electron 184.0000018 magnetization augmentation part 6.0967877 magnetization Broyden mixing: rms(total) = 0.22120E-03 rms(broyden)= 0.22094E-03 rms(prec ) = 0.23732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 8.5576 6.0898 3.6187 2.4591 2.4591 1.8984 1.0874 1.0874 1.3600 1.3600 1.0650 1.0650 1.1356 1.1356 0.7558 0.7558 0.9000 0.9000 0.9690 0.9690 0.9176 0.7472 0.6468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.22239261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46097355 PAW double counting = 18722.04336816 -18577.41982092 entropy T*S EENTRO = 0.02589075 eigenvalues EBANDS = -2128.72387257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88806145 eV energy without entropy = -380.91395220 energy(sigma->0) = -380.89669170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2175999E-04 (-0.1577531E-06) number of electron 184.0000018 magnetization augmentation part 6.0967974 magnetization Broyden mixing: rms(total) = 0.19266E-03 rms(broyden)= 0.19239E-03 rms(prec ) = 0.20408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8548 8.7323 6.4510 4.0893 2.6217 2.6217 2.1365 1.0459 1.0459 1.4332 1.1476 1.1476 1.2177 1.1323 1.1323 1.0386 1.0386 0.9020 0.9020 0.7556 0.7556 0.8880 0.8880 0.7470 0.6458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.22526705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46075369 PAW double counting = 18721.94471325 -18577.32108830 entropy T*S EENTRO = 0.02589986 eigenvalues EBANDS = -2128.72088684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88808321 eV energy without entropy = -380.91398307 energy(sigma->0) = -380.89671650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1462743E-04 (-0.7707103E-07) number of electron 184.0000018 magnetization augmentation part 6.0967925 magnetization Broyden mixing: rms(total) = 0.20475E-03 rms(broyden)= 0.20474E-03 rms(prec ) = 0.21369E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8452 8.8009 6.5442 4.3194 2.6439 2.4843 1.8762 1.8762 1.0996 1.0996 1.2424 1.2424 0.7556 0.7556 0.9099 0.9099 1.0411 1.0411 1.1172 1.1172 1.0126 1.0126 1.0260 0.8070 0.7496 0.6461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.23142204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46080630 PAW double counting = 18721.99342348 -18577.36980462 entropy T*S EENTRO = 0.02589770 eigenvalues EBANDS = -2128.71479084 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88809784 eV energy without entropy = -380.91399554 energy(sigma->0) = -380.89673040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4020736E-05 (-0.2831105E-07) number of electron 184.0000018 magnetization augmentation part 6.0967925 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15222.70608658 -Hartree energ DENC = -21581.23129571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46072873 PAW double counting = 18721.87926441 -18577.25562589 entropy T*S EENTRO = 0.02589332 eigenvalues EBANDS = -2128.71485889 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.88810186 eV energy without entropy = -380.91399518 energy(sigma->0) = -380.89673296 -------------------------------------------------------------------------------------------------------- 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 -57.4882 2 -57.4131 3 -57.9316 4 -57.7712 5 -57.4372 6 -58.0892 7 -92.9938 8 -93.4331 9 -93.0655 10 -93.1965 11 -92.8541 12 -93.1503 13 -93.7417 14 -93.1547 15 -92.7052 16 -92.8834 17 -79.3335 18 -79.6271 19 -80.4041 20 -80.1943 21 -79.8021 22 -79.8577 23 -80.4797 24 -80.2173 25 -72.0559 26 -72.3350 27 -72.4396 28 -71.9247 29 -72.3837 30 -72.0319 31 -41.6540 32 -41.5360 33 -43.3784 34 -41.2052 35 -41.1783 36 -41.2878 37 -41.7441 38 -41.7761 39 -41.7075 40 -44.6932 41 -44.6258 42 -39.6360 43 -40.0364 44 -39.6942 45 -40.3229 46 -39.4848 47 -39.7780 48 -42.9970 49 -42.9986 50 -42.2025 51 -42.1386 52 -41.9249 53 -41.7045 54 -43.9284 55 -41.3909 56 -41.2618 57 -41.2005 58 -41.7639 59 -41.7901 60 -41.7114 61 -44.8361 62 -44.6794 63 -39.7770 64 -39.7651 65 -39.7155 66 -39.6886 67 -39.7445 68 -39.8693 69 -43.2569 70 -43.2488 71 -42.7521 72 -42.7772 E-fermi : -4.9808 XC(G=0): -1.0244 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0104 2.00000 2 -24.9680 2.00000 3 -24.4887 2.00000 4 -24.4087 2.00000 5 -24.3843 2.00000 6 -24.0390 2.00000 7 -23.8173 2.00000 8 -23.5110 2.00000 9 -20.6327 2.00000 10 -20.5839 2.00000 11 -20.2079 2.00000 12 -20.2029 2.00000 13 -19.4631 2.00000 14 -19.1988 2.00000 15 -17.3017 2.00000 16 -17.2036 2.00000 17 -16.8237 2.00000 18 -16.6771 2.00000 19 -16.2710 2.00000 20 -16.2610 2.00000 21 -13.7438 2.00000 22 -13.5726 2.00000 23 -13.4349 2.00000 24 -13.2687 2.00000 25 -12.8756 2.00000 26 -12.7526 2.00000 27 -12.5406 2.00000 28 -12.4664 2.00000 29 -12.3645 2.00000 30 -12.1988 2.00000 31 -11.8533 2.00000 32 -11.6688 2.00000 33 -11.4746 2.00000 34 -11.3217 2.00000 35 -11.2576 2.00000 36 -11.1628 2.00000 37 -10.5169 2.00000 38 -10.4006 2.00000 39 -10.2014 2.00000 40 -10.0848 2.00000 41 -10.0611 2.00000 42 -9.9062 2.00000 43 -9.8405 2.00000 44 -9.7782 2.00000 45 -9.7601 2.00000 46 -9.5795 2.00000 47 -9.5628 2.00000 48 -9.4741 2.00000 49 -9.4308 2.00000 50 -9.3860 2.00000 51 -9.1890 2.00000 52 -9.1517 2.00000 53 -9.1287 2.00000 54 -9.0258 2.00000 55 -9.0134 2.00000 56 -8.8671 2.00000 57 -8.8063 2.00000 58 -8.7732 2.00000 59 -8.6356 2.00000 60 -8.6019 2.00000 61 -8.3823 2.00000 62 -8.2265 2.00000 63 -8.1691 2.00000 64 -8.1189 2.00000 65 -8.0905 2.00000 66 -8.0377 2.00000 67 -7.9045 2.00000 68 -7.8874 2.00000 69 -7.7806 2.00000 70 -7.7501 2.00000 71 -7.6325 2.00000 72 -7.4404 2.00000 73 -7.4214 2.00000 74 -7.3409 2.00000 75 -7.1857 2.00000 76 -7.1639 2.00000 77 -7.0777 2.00000 78 -6.9791 2.00000 79 -6.9344 2.00000 80 -6.8791 2.00000 81 -6.7530 2.00000 82 -6.7034 2.00000 83 -6.5244 2.00000 84 -6.5129 2.00000 85 -6.0400 2.00000 86 -5.9217 2.00000 87 -5.8721 2.00000 88 -5.7047 2.00000 89 -5.5235 2.00085 90 -5.4934 2.00174 91 -5.1890 2.05774 92 -5.1267 1.93967 93 -0.8749 -0.00000 94 -0.7523 -0.00000 95 -0.6158 -0.00000 96 -0.3868 -0.00000 97 -0.2949 -0.00000 98 -0.1263 -0.00000 99 -0.1155 -0.00000 100 -0.0253 -0.00000 101 0.0439 -0.00000 102 0.1480 -0.00000 103 0.2442 -0.00000 104 0.2580 -0.00000 105 0.3657 0.00000 106 0.3735 0.00000 107 0.4503 0.00000 108 0.4924 0.00000 109 0.5076 0.00000 110 0.5525 0.00000 111 0.5668 0.00000 112 0.6525 0.00000 113 0.6964 0.00000 114 0.7059 0.00000 115 0.7437 0.00000 116 0.7953 0.00000 117 0.7956 0.00000 118 0.8176 0.00000 119 0.8338 0.00000 120 0.8733 0.00000 121 0.8854 0.00000 122 0.9116 0.00000 123 0.9678 0.00000 124 1.0051 0.00000 125 1.0242 0.00000 126 1.0396 0.00000 127 1.0818 0.00000 128 1.0993 0.00000 129 1.1195 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 10.175 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.529 17.990 0.002 0.004 -0.001 -0.005 -0.013 0.004 0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005 0.003 0.004 0.001 -4.309 0.001 -0.003 8.431 -0.001 -0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.423 -0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010 -0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.632 0.003 0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.617 total augmentation occupancy for first ion, spin component: 1 7.317 -3.111 0.090 0.189 -0.025 0.013 0.030 -0.004 -3.111 1.350 -0.068 -0.152 0.027 -0.007 -0.017 0.002 0.090 -0.068 1.589 -0.003 -0.008 0.137 -0.003 0.006 0.189 -0.152 -0.003 1.592 0.009 -0.003 0.132 -0.001 -0.025 0.027 -0.008 0.009 1.621 0.005 -0.001 0.126 0.013 -0.007 0.137 -0.003 0.005 0.012 -0.001 0.001 0.030 -0.017 -0.003 0.132 -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 4535.96851 4664.03030 6022.69478 568.65530 -545.49494 1122.83962 Hartree 6511.91432 6799.66161 8269.64942 539.01103 -464.97444 1102.18766 E(xc) -722.40995 -723.18884 -723.16240 0.03343 -0.35244 -0.24767 Local -13029.29503-13456.80051-16267.81658 -1112.46080 988.35289 -2227.78389 n-local -64.45316 -60.61376 -58.86231 -2.60340 1.85296 -1.30265 augment 10.71031 10.42336 9.47414 0.00357 1.39658 -0.07144 Kinetic 2738.39779 2738.12955 2719.37852 11.26105 17.13591 7.36452 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4044635 -15.5955502 -15.8816791 3.9001851 -2.0834798 2.9861497 in kB -1.1401207 -2.7763152 -2.8272518 0.6943098 -0.3709005 0.5315935 external PRESSURE = -2.2478959 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 ----------------------------------------------------------------------------------------------- 0.111E+03 -.311E+02 -.107E+03 -.110E+03 0.299E+02 0.104E+03 -.980E+00 0.125E+01 0.325E+01 0.310E-04 0.594E-05 0.128E-03 0.660E+02 0.186E+03 0.272E+02 -.656E+02 -.183E+03 -.268E+02 -.364E+00 -.291E+01 -.364E+00 0.961E-04 -.308E-04 0.459E-04 0.161E+03 0.113E+03 0.265E+02 -.159E+03 -.110E+03 -.263E+02 -.179E+01 -.259E+01 -.233E+00 -.596E-04 0.907E-05 0.149E-04 -.174E+03 -.282E+02 -.830E+02 0.174E+03 0.278E+02 0.800E+02 0.655E+00 0.924E+00 0.279E+01 0.333E-04 -.646E-04 0.622E-05 0.622E+02 -.661E+02 -.142E+03 -.600E+02 0.672E+02 0.141E+03 -.208E+01 -.135E+01 -.348E+00 0.934E-04 -.454E-04 0.815E-04 0.524E+02 -.146E+03 -.583E+02 -.504E+02 0.144E+03 0.570E+02 -.188E+01 0.174E+01 0.122E+01 0.296E-04 -.798E-04 0.840E-04 0.943E+02 0.611E+02 0.447E+01 -.966E+02 -.624E+02 -.528E+01 0.221E+01 0.136E+01 0.809E+00 0.392E-03 0.124E-03 0.275E-03 0.126E+03 0.233E+02 -.174E+02 -.126E+03 -.261E+02 0.196E+02 -.157E+00 0.277E+01 -.213E+01 -.122E-03 0.405E-04 0.157E-03 -.427E+00 -.156E+03 0.321E+01 0.402E+00 0.157E+03 -.694E+01 -.103E+01 -.107E+01 0.349E+01 -.359E-03 -.341E-03 0.173E-03 -.704E+02 0.976E+02 0.901E+02 0.713E+02 -.983E+02 -.880E+02 -.382E+00 0.241E+01 -.989E+00 -.164E-03 -.161E-03 0.167E-03 0.175E+02 0.161E+03 -.933E+02 -.178E+02 -.163E+03 0.940E+02 -.847E-01 0.162E+01 -.569E+00 0.897E-04 0.799E-04 -.316E-03 -.848E+02 -.562E+02 -.462E+02 0.832E+02 0.592E+02 0.484E+02 0.141E+01 -.300E+01 -.139E+01 0.291E-03 -.486E-03 0.255E-03 -.444E+02 -.898E+02 -.528E+02 0.436E+02 0.898E+02 0.547E+02 0.105E+01 0.325E+00 -.184E+01 0.154E-03 -.263E-04 0.626E-04 -.201E+03 0.111E+03 0.565E+02 0.205E+03 -.113E+03 -.582E+02 -.309E+01 0.159E+01 0.124E+01 -.250E-03 0.149E-03 0.159E-03 0.447E+02 0.104E+03 0.910E+02 -.461E+02 -.105E+03 -.928E+02 0.135E+01 0.392E+00 0.155E+01 0.168E-03 0.189E-03 0.320E-03 0.613E+02 0.118E+03 -.997E+02 -.631E+02 -.118E+03 0.102E+03 0.180E+01 -.100E+00 -.254E+01 0.110E-03 -.425E-04 -.535E-03 -.681E+02 -.553E+02 0.270E+03 0.104E+03 0.506E+02 -.281E+03 -.357E+02 0.468E+01 0.110E+02 0.245E-03 -.393E-04 -.114E-03 0.107E+03 -.718E+02 -.128E+03 -.116E+03 0.715E+02 0.148E+03 0.874E+01 0.270E+00 -.192E+02 0.733E-05 -.106E-03 0.386E-03 0.759E+02 -.119E+03 0.244E+03 -.417E+02 0.111E+03 -.242E+03 -.343E+02 0.731E+01 -.213E+01 -.953E-04 -.673E-04 -.569E-04 0.247E+03 -.229E+03 -.544E+02 -.231E+03 0.263E+03 0.468E+02 -.157E+02 -.336E+02 0.766E+01 -.504E-05 -.569E-05 0.143E-03 0.208E+02 -.518E+01 0.262E+03 -.458E+02 -.193E+02 -.270E+03 0.248E+02 0.244E+02 0.749E+01 0.279E-03 -.706E-05 -.592E-04 -.246E+03 0.590E+02 -.504E+02 0.253E+03 -.583E+02 0.618E+02 -.658E+01 -.944E+00 -.114E+02 0.129E-03 -.136E-03 0.135E-03 -.835E+02 -.110E+03 0.256E+03 0.738E+02 0.765E+02 -.261E+03 0.978E+01 0.334E+02 0.459E+01 0.941E-04 -.106E-03 -.970E-04 -.302E+03 -.192E+03 -.101E+02 0.328E+03 0.183E+03 -.167E+02 -.264E+02 0.927E+01 0.266E+02 0.180E-04 -.232E-03 -.142E-04 -.182E+01 0.817E+02 -.314E+02 0.150E+01 -.834E+02 0.336E+02 0.140E+00 0.169E+01 -.253E+01 -.121E-03 -.141E-03 0.146E-03 0.955E+02 0.430E+02 -.210E+03 -.944E+02 -.594E+02 0.214E+03 -.104E+01 0.166E+02 -.415E+01 -.404E-04 0.107E-03 -.959E-04 -.250E+02 -.148E+03 0.130E+03 0.125E+02 0.150E+03 -.150E+03 0.144E+02 -.179E+01 0.215E+02 0.101E-03 -.433E-04 0.164E-03 -.500E+02 0.125E+03 0.474E+01 0.491E+02 -.125E+03 -.434E+01 0.111E+01 0.845E+00 0.338E+00 0.636E-04 -.843E-04 0.775E-05 -.814E+02 0.879E+02 -.211E+03 0.690E+02 -.935E+02 0.214E+03 0.118E+02 0.527E+01 -.423E+01 0.173E-03 0.160E-04 -.238E-03 -.768E+02 0.186E+03 0.104E+03 0.627E+02 -.187E+03 -.110E+03 0.143E+02 0.128E+01 0.621E+01 0.424E-04 0.123E-03 0.109E-03 0.461E+02 0.279E+02 -.726E+02 -.477E+02 -.306E+02 0.768E+02 0.154E+01 0.268E+01 -.424E+01 -.358E-05 -.267E-05 0.489E-04 0.112E+02 -.744E+02 -.428E+02 -.100E+02 0.792E+02 0.445E+02 -.125E+01 -.479E+01 -.177E+01 0.150E-04 0.704E-05 0.381E-04 0.466E+02 -.491E+02 0.779E+02 -.526E+02 0.527E+02 -.818E+02 0.601E+01 -.363E+01 0.387E+01 0.954E-04 -.420E-04 0.148E-04 0.289E+02 0.641E+02 -.497E+02 -.297E+02 -.665E+02 0.545E+02 0.737E+00 0.232E+01 -.483E+01 0.243E-04 -.764E-05 0.207E-04 -.335E+02 0.611E+02 0.340E+02 0.382E+02 -.630E+02 -.360E+02 -.466E+01 0.191E+01 0.197E+01 0.276E-04 -.148E-04 0.847E-05 0.516E+02 0.588E+02 0.416E+02 -.556E+02 -.606E+02 -.450E+02 0.388E+01 0.168E+01 0.331E+01 0.873E-05 -.183E-04 -.103E-04 0.736E+02 0.142E+02 0.471E+02 -.775E+02 -.136E+02 -.508E+02 0.390E+01 -.579E+00 0.367E+01 -.293E-04 0.249E-05 -.267E-04 0.586E+02 0.404E+02 -.476E+02 -.609E+02 -.422E+02 0.521E+02 0.228E+01 0.174E+01 -.451E+01 -.258E-04 -.385E-05 0.469E-04 0.514E+01 0.682E+02 0.277E+02 -.192E+01 -.722E+02 -.295E+02 -.321E+01 0.398E+01 0.172E+01 0.177E-04 -.314E-04 -.199E-04 0.669E+02 -.585E+02 0.938E+02 -.715E+02 0.622E+02 -.993E+02 0.462E+01 -.379E+01 0.564E+01 -.668E-04 0.379E-04 -.896E-04 0.115E+03 0.168E+01 -.446E+02 -.122E+03 -.363E+01 0.478E+02 0.730E+01 0.199E+01 -.329E+01 0.469E-04 0.130E-04 0.770E-05 0.159E+01 -.350E+02 0.522E+02 -.125E+01 0.358E+02 -.551E+02 -.113E+01 -.912E+00 0.296E+01 -.320E-04 -.137E-04 -.479E-05 0.106E+02 -.629E+02 -.327E+02 -.104E+02 0.649E+02 0.344E+02 -.249E-01 -.229E+01 -.182E+01 -.194E-04 -.203E-04 0.242E-04 -.141E+02 0.237E+02 -.110E+02 0.158E+02 -.244E+02 0.123E+02 -.189E+01 0.104E+01 -.186E+01 0.465E-05 -.301E-04 0.159E-04 -.658E+01 0.334E+02 0.519E+02 0.676E+01 -.350E+02 -.548E+02 -.545E+00 0.156E+01 0.272E+01 0.326E-05 -.291E-04 -.182E-05 0.284E+02 0.611E+02 -.551E+01 -.300E+02 -.629E+02 0.471E+01 0.183E+01 0.203E+01 0.105E+01 0.145E-04 0.489E-05 -.259E-04 -.155E+02 0.417E+02 -.338E+02 0.178E+02 -.429E+02 0.348E+02 -.242E+01 0.136E+01 -.121E+01 0.556E-05 0.217E-05 -.388E-04 0.863E+02 -.212E+02 -.277E+02 -.932E+02 0.237E+02 0.265E+02 0.671E+01 -.248E+01 0.113E+01 -.955E-04 0.489E-04 -.329E-04 -.183E+02 -.448E+02 -.786E+02 0.218E+02 0.491E+02 0.832E+02 -.330E+01 -.437E+01 -.464E+01 0.379E-04 0.769E-04 0.477E-04 -.553E+02 -.290E+02 0.278E+02 0.589E+02 0.304E+02 -.279E+02 -.551E+01 -.711E+00 0.508E+00 0.820E-04 0.962E-05 -.996E-05 0.151E+02 -.688E+02 -.346E+02 -.142E+02 0.693E+02 0.348E+02 0.176E+01 -.230E+01 -.289E+01 -.239E-04 0.286E-04 0.684E-04 -.201E+02 -.136E+02 -.835E+02 0.191E+02 0.139E+02 0.888E+02 0.159E+01 -.666E-01 -.506E+01 -.282E-05 -.979E-05 0.259E-04 -.978E+02 0.937E+01 -.874E+01 0.103E+03 -.103E+02 0.832E+01 -.515E+01 0.957E+00 0.463E+00 0.474E-05 -.182E-04 -.862E-05 -.319E+02 -.556E+02 0.928E+02 0.349E+02 0.617E+02 -.976E+02 -.294E+01 -.595E+01 0.493E+01 0.984E-04 0.131E-03 -.138E-03 0.140E+01 -.229E+02 -.852E+02 -.843E+00 0.236E+02 0.900E+02 -.499E+00 -.979E+00 -.523E+01 0.118E-04 0.324E-05 0.345E-04 0.264E+02 0.347E+02 -.182E+02 -.282E+02 -.389E+02 0.178E+02 0.757E+00 0.488E+01 0.115E+01 0.446E-04 -.555E-04 -.786E-06 0.520E+02 -.503E+02 -.303E+01 -.557E+02 0.531E+02 0.114E+01 0.351E+01 -.323E+01 0.228E+01 -.759E-05 0.126E-04 0.142E-04 0.121E+02 -.815E+02 0.142E+02 -.123E+02 0.861E+02 -.163E+02 0.255E+00 -.485E+01 0.207E+01 0.850E-06 -.142E-04 0.106E-04 0.465E+01 -.368E+02 -.723E+02 -.447E+01 0.374E+02 0.775E+02 -.155E+00 -.647E+00 -.529E+01 0.611E-05 -.157E-04 0.620E-04 0.620E+02 -.151E+02 0.111E+01 -.665E+02 0.128E+02 -.221E+01 0.475E+01 0.221E+01 0.109E+01 -.216E-04 -.306E-04 0.868E-05 -.300E+02 -.873E+02 0.904E+02 0.316E+02 0.936E+02 -.957E+02 -.157E+01 -.622E+01 0.536E+01 0.189E-04 0.673E-05 -.566E-04 -.341E+02 -.854E+02 -.772E+02 0.342E+02 0.910E+02 0.836E+02 -.254E-01 -.543E+01 -.632E+01 0.216E-05 -.102E-03 -.587E-04 -.462E+02 0.149E+02 0.531E+02 0.468E+02 -.151E+02 -.558E+02 -.598E+00 0.188E+00 0.291E+01 -.495E-05 -.329E-05 0.156E-04 -.728E+02 0.286E+02 -.184E+02 0.752E+02 -.297E+02 0.201E+02 -.242E+01 0.884E+00 -.170E+01 -.266E-04 0.584E-05 -.283E-05 0.347E+02 0.466E+02 0.110E+01 -.372E+02 -.478E+02 -.167E+00 0.256E+01 0.135E+01 -.929E+00 0.255E-04 0.112E-04 0.206E-04 0.423E+01 0.176E+01 0.539E+02 -.477E+01 -.496E-01 -.563E+02 0.535E+00 -.174E+01 0.246E+01 0.273E-04 -.149E-05 0.360E-04 0.311E+02 -.228E+01 -.311E+02 -.333E+02 0.426E+01 0.314E+02 0.228E+01 -.203E+01 -.372E+00 0.218E-04 -.862E-05 -.399E-04 0.159E+02 0.591E+02 -.251E+02 -.169E+02 -.619E+02 0.254E+02 0.114E+01 0.283E+01 -.326E+00 0.234E-04 0.375E-05 -.578E-04 -.271E+02 -.576E+02 -.575E+02 0.282E+02 0.655E+02 0.596E+02 -.972E+00 -.728E+01 -.183E+01 0.403E-04 0.146E-03 -.289E-05 -.785E+02 0.586E+02 -.470E+02 0.850E+02 -.632E+02 0.488E+02 -.595E+01 0.433E+01 -.172E+01 0.134E-03 -.804E-04 -.135E-04 -.713E+02 0.122E+02 0.651E+02 0.763E+02 -.107E+02 -.697E+02 -.509E+01 -.150E+01 0.469E+01 0.971E-05 0.374E-04 0.233E-04 -.362E+02 0.844E+02 -.312E+02 0.380E+02 -.897E+02 0.353E+02 -.195E+01 0.540E+01 -.413E+01 -.214E-05 0.421E-04 0.268E-04 ----------------------------------------------------------------------------------------------- 0.313E+02 -.516E+02 -.376E+02 -.512E-12 -.128E-12 -.412E-12 -.313E+02 0.516E+02 0.376E+02 0.191E-02 -.133E-02 0.147E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.71470 10.50466 5.10669 -0.036523 0.011936 0.049791 8.28810 7.89204 4.38898 0.014280 0.073450 0.021568 4.38555 9.08179 3.63049 -0.019408 -0.000121 -0.014492 19.48556 12.86482 7.09012 -0.079842 0.599736 -0.196732 16.79174 11.66817 7.72261 0.094320 -0.282744 -1.080393 17.60029 15.53462 7.06425 0.179859 -0.106607 -0.019670 8.31704 9.75844 4.47957 -0.048246 0.027720 0.000877 5.32697 10.67737 3.89823 -0.048481 -0.029877 0.026134 11.00851 10.72484 5.60007 -1.052016 -0.070416 -0.242850 13.40562 9.32994 5.20714 0.578643 1.685948 1.184615 11.47532 8.38135 7.49065 -0.360203 -0.856403 0.189291 18.25073 11.60548 6.54734 -0.205240 -0.018744 0.762786 19.10885 14.58100 6.38662 0.296253 0.248052 0.109677 18.84880 8.47097 6.31506 0.072110 -0.522335 -0.360392 16.85779 6.45717 5.25834 -0.095511 -0.227987 -0.314596 16.72025 7.35655 8.19605 0.014741 -0.025785 -0.379157 8.71226 10.38911 3.00026 -0.067225 -0.021514 0.047699 9.44264 10.23261 5.58747 -0.212365 -0.001096 0.176922 6.06619 11.21675 2.49558 -0.118528 0.068751 -0.138062 4.26543 11.88637 4.32284 -0.201595 0.044416 0.033321 17.69420 11.77942 5.02338 -0.256859 -0.044990 -0.673223 18.72176 10.04866 6.72326 0.341825 -0.225365 0.004647 18.92248 14.34279 4.73925 0.107367 -0.127867 0.084661 20.49077 15.52534 6.58531 -0.443879 -0.180550 -0.164766 11.95685 9.36905 6.14880 -0.180078 0.019656 -0.338145 10.63104 9.14348 8.79739 0.125058 0.169477 -0.160974 13.42731 11.15955 4.81117 1.995082 -0.026713 2.178753 17.44598 7.44284 6.57206 0.209468 0.601422 0.739910 17.80767 7.73465 9.47628 -0.597617 -0.333800 -0.353603 17.88458 5.19729 4.67501 0.146080 -0.061679 -0.029526 6.38185 9.93361 5.99068 -0.033066 0.011409 -0.024033 6.97718 11.51704 5.46840 -0.031904 -0.067270 -0.042773 7.96084 10.82816 2.54772 0.027543 -0.019281 0.011804 8.12944 7.42975 5.37324 -0.009863 -0.003450 0.036486 9.23885 7.51094 3.98793 0.013977 0.009761 -0.011477 7.48643 7.55855 3.71558 -0.038044 -0.062282 -0.045583 3.58955 9.21018 2.88269 -0.033936 -0.020457 -0.035880 3.91726 8.73648 4.56571 -0.006731 0.001562 0.006348 5.04828 8.27614 3.28109 0.011512 0.011987 -0.011744 5.49843 11.65833 1.84006 0.090816 -0.053930 0.079939 3.41371 11.62336 4.70738 0.066278 0.035694 -0.034701 11.45581 11.12794 4.23619 -0.784710 -0.088127 0.122715 11.07864 11.91063 6.54389 0.093269 -0.241881 -0.079072 14.45236 8.76990 6.17947 -0.169452 0.305952 -0.512167 13.61751 8.60478 3.93170 -0.358470 -0.045738 -0.221444 10.51933 7.33093 6.95397 0.224232 0.229469 0.245912 12.69483 7.72160 8.08040 -0.140794 0.183641 -0.178587 9.69494 9.50117 8.63104 -0.180159 -0.050771 -0.086529 11.10374 9.77363 9.44235 0.165724 -0.065131 -0.010022 14.51108 11.30595 4.75516 -1.913639 0.685107 0.410955 12.90972 11.78156 5.69607 2.631558 -1.833557 -2.672737 19.16547 12.88502 8.14513 0.573437 0.164509 0.224499 20.57321 12.66574 6.98892 -0.413019 0.036119 0.039027 18.05602 12.48588 4.45944 0.055337 0.166808 0.130350 16.90913 11.86494 8.80269 0.056159 -0.235696 -0.367903 16.60806 10.58789 7.46737 -1.009826 0.659529 0.820994 16.04857 12.34240 7.25555 -0.174702 -0.369245 0.384538 17.56355 16.55030 6.62276 0.121863 -0.193418 0.016698 17.64797 15.66414 8.15929 0.030621 -0.044525 -0.052030 16.62642 15.06538 6.83574 0.227558 -0.096544 -0.008795 19.10607 15.07981 4.13861 0.010976 0.109591 0.004035 20.46609 16.14808 7.32575 0.043789 0.130770 0.060667 19.14801 8.35430 4.83846 -0.005611 0.004086 0.245709 20.01269 8.02461 7.13181 -0.004280 -0.168222 -0.041714 15.59690 5.80562 5.74689 0.118646 0.116622 0.007628 16.60382 7.31676 4.06049 -0.004421 -0.027560 0.077617 15.62256 8.35753 8.36863 0.044768 -0.055394 -0.087306 16.18535 5.96715 8.35032 0.077927 0.077418 0.028202 17.94736 8.69846 9.71145 0.153489 0.598754 0.249308 18.60440 7.16736 9.69572 0.529171 -0.297991 0.133803 18.62861 5.41939 4.01201 -0.127312 0.005634 0.099090 18.17527 4.42752 5.27913 -0.080181 0.110077 -0.055899 ----------------------------------------------------------------------------------- total drift: -0.006775 0.020652 -0.002166 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.8881018568 eV energy without entropy= -380.9139951777 energy(sigma->0) = -380.89673296 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.499 0.013 2.184 2 0.672 1.506 0.017 2.195 3 0.672 1.505 0.017 2.194 4 0.672 1.489 0.013 2.174 5 0.667 1.495 0.016 2.179 6 0.669 1.487 0.017 2.173 7 0.669 0.965 0.336 1.970 8 0.673 0.966 0.322 1.961 9 0.683 0.970 0.278 1.931 10 0.684 0.942 0.206 1.831 11 0.676 0.973 0.235 1.885 12 0.670 0.983 0.360 2.013 13 0.669 0.931 0.300 1.900 14 0.671 0.956 0.273 1.899 15 0.678 0.979 0.239 1.895 16 0.679 0.972 0.230 1.880 17 1.244 2.948 0.010 4.202 18 1.239 2.974 0.005 4.218 19 1.242 2.951 0.010 4.203 20 1.245 2.944 0.010 4.200 21 1.240 2.967 0.010 4.217 22 1.234 2.990 0.004 4.228 23 1.241 2.953 0.010 4.204 24 1.247 2.935 0.011 4.193 25 0.974 2.213 0.006 3.193 26 0.966 2.227 0.014 3.207 27 0.999 2.039 0.012 3.051 28 0.974 2.183 0.006 3.162 29 0.962 2.255 0.014 3.232 30 0.963 2.232 0.014 3.209 31 0.159 0.002 0.000 0.161 32 0.158 0.002 0.000 0.160 33 0.148 0.006 0.000 0.154 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 0.165 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.153 0.006 0.000 0.159 41 0.155 0.006 0.000 0.161 42 0.150 0.001 0.000 0.151 43 0.150 0.001 0.000 0.150 44 0.147 0.001 0.000 0.147 45 0.151 0.001 0.000 0.152 46 0.149 0.001 0.000 0.150 47 0.149 0.001 0.000 0.150 48 0.162 0.004 0.000 0.166 49 0.161 0.004 0.000 0.165 50 0.144 0.003 0.000 0.148 51 0.127 0.002 0.000 0.129 52 0.160 0.002 0.000 0.162 53 0.156 0.002 0.000 0.158 54 0.150 0.006 0.000 0.156 55 0.160 0.002 0.000 0.162 56 0.156 0.002 0.000 0.159 57 0.160 0.002 0.000 0.162 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 0.161 62 0.156 0.006 0.000 0.162 63 0.150 0.001 0.000 0.151 64 0.153 0.001 0.000 0.153 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.151 0.001 0.000 0.152 68 0.151 0.001 0.000 0.152 69 0.165 0.004 0.000 0.169 70 0.165 0.004 0.000 0.169 71 0.160 0.004 0.000 0.164 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.07 55.53 3.02 91.62 total amount of memory used by VASP MPI-rank0 563048. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8016. 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): 682.979 User time (sec): 616.293 System time (sec): 66.686 Elapsed time (sec): 685.585 Maximum memory used (kb): 1293136. Average memory used (kb): N/A Minor page faults: 371833 Major page faults: 0 Voluntary context switches: 12088