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 11:48:55 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 0.226 0.524 0.346- 31 1.10 32 1.11 8 1.83 7 1.85 2 0.280 0.394 0.300- 34 1.10 36 1.10 35 1.10 7 1.86 3 0.150 0.453 0.248- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.658 0.650 0.467- 53 1.09 52 1.10 13 1.91 12 1.96 5 0.573 0.581 0.539- 55 1.07 57 1.07 56 1.15 12 1.92 6 0.585 0.775 0.464- 59 1.10 60 1.10 58 1.10 13 1.91 7 0.278 0.487 0.305- 17 1.66 18 1.66 1 1.85 2 1.86 8 0.181 0.534 0.266- 20 1.66 19 1.68 1 1.83 3 1.87 9 0.364 0.533 0.380- 43 1.47 42 1.50 18 1.65 25 1.76 10 0.442 0.467 0.332- 44 1.49 45 1.60 25 1.80 27 1.88 11 0.384 0.414 0.503- 46 1.46 47 1.48 26 1.72 25 1.77 12 0.614 0.579 0.442- 22 1.66 21 1.70 5 1.92 4 1.96 13 0.638 0.733 0.418- 24 1.65 23 1.66 4 1.91 6 1.91 14 0.628 0.422 0.415- 64 1.46 63 1.50 22 1.63 28 1.77 15 0.558 0.325 0.346- 66 1.49 65 1.50 30 1.74 28 1.75 16 0.555 0.369 0.541- 67 1.49 68 1.51 29 1.72 28 1.79 17 0.293 0.516 0.206- 33 0.98 7 1.66 18 0.310 0.514 0.387- 9 1.65 7 1.66 19 0.206 0.561 0.173- 40 0.97 8 1.68 20 0.145 0.594 0.295- 41 0.97 8 1.66 21 0.582 0.594 0.351- 54 0.98 12 1.70 22 0.633 0.501 0.441- 14 1.63 12 1.66 23 0.630 0.719 0.310- 61 0.97 13 1.66 24 0.679 0.788 0.428- 62 0.97 13 1.65 25 0.394 0.460 0.404- 9 1.76 11 1.77 10 1.80 26 0.359 0.457 0.589- 49 1.02 48 1.02 11 1.72 27 0.433 0.555 0.290- 51 1.05 50 1.06 10 1.88 28 0.578 0.376 0.432- 15 1.75 14 1.77 16 1.79 29 0.591 0.386 0.627- 70 1.00 69 1.00 16 1.72 30 0.592 0.261 0.305- 71 1.03 72 1.03 15 1.74 31 0.216 0.496 0.406- 1 1.10 32 0.237 0.574 0.370- 1 1.11 33 0.270 0.541 0.176- 17 0.98 34 0.275 0.371 0.365- 2 1.10 35 0.312 0.375 0.273- 2 1.10 36 0.254 0.376 0.254- 2 1.10 37 0.123 0.460 0.198- 3 1.10 38 0.135 0.437 0.311- 3 1.10 39 0.172 0.413 0.225- 3 1.10 40 0.187 0.583 0.129- 19 0.97 41 0.117 0.579 0.322- 20 0.97 42 0.369 0.553 0.284- 9 1.50 43 0.374 0.589 0.439- 9 1.47 44 0.483 0.462 0.388- 10 1.49 45 0.445 0.407 0.262- 10 1.60 46 0.353 0.361 0.480- 11 1.46 47 0.425 0.387 0.542- 11 1.48 48 0.326 0.474 0.583- 26 1.02 49 0.375 0.486 0.634- 26 1.02 50 0.461 0.579 0.314- 27 1.06 51 0.405 0.587 0.293- 27 1.05 52 0.651 0.652 0.539- 4 1.10 53 0.694 0.649 0.468- 4 1.09 54 0.593 0.623 0.302- 21 0.98 55 0.584 0.610 0.594- 5 1.07 56 0.568 0.528 0.568- 5 1.15 57 0.541 0.593 0.511- 5 1.07 58 0.583 0.825 0.434- 6 1.10 59 0.585 0.783 0.536- 6 1.10 60 0.553 0.751 0.448- 6 1.10 61 0.632 0.756 0.267- 23 0.97 62 0.680 0.814 0.482- 24 0.97 63 0.634 0.416 0.317- 14 1.50 64 0.665 0.395 0.467- 14 1.46 65 0.517 0.292 0.377- 15 1.50 66 0.549 0.367 0.265- 15 1.49 67 0.518 0.418 0.557- 16 1.49 68 0.536 0.299 0.550- 16 1.51 69 0.595 0.434 0.643- 29 1.00 70 0.619 0.359 0.641- 29 1.00 71 0.616 0.272 0.260- 30 1.03 72 0.601 0.221 0.344- 30 1.03 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) 0.226055110 0.524461810 0.346061250 0.280119720 0.393642780 0.299559720 0.149999870 0.453425080 0.247919860 0.657612260 0.649761100 0.466878190 0.572527750 0.580655060 0.538988250 0.585490390 0.774579840 0.463957030 0.278479900 0.486722730 0.304624750 0.180521760 0.533744600 0.266194090 0.363619710 0.533118480 0.379580020 0.441820880 0.467397170 0.332371990 0.383690330 0.414240020 0.503298930 0.614182310 0.579193250 0.441640070 0.638274680 0.733171310 0.418299910 0.627848570 0.422365980 0.415182550 0.558272590 0.325372270 0.346020180 0.554933310 0.368578460 0.541422210 0.293383150 0.516476080 0.206064720 0.310354650 0.513810740 0.387210950 0.205753040 0.561358260 0.173331220 0.145055390 0.593841780 0.295456440 0.581827630 0.593960230 0.350764500 0.632957500 0.501076970 0.440771020 0.630002430 0.719277760 0.310127020 0.678754120 0.788333940 0.427690330 0.393867690 0.459743890 0.404246140 0.358507770 0.457085830 0.589197890 0.432618770 0.554563790 0.289798670 0.578231820 0.376125290 0.432087880 0.591373770 0.385809750 0.626580260 0.591868960 0.261275220 0.305366940 0.216293980 0.495986650 0.405773950 0.236737280 0.574297780 0.369731740 0.269526650 0.540618880 0.175528910 0.274853510 0.370531640 0.365271490 0.311989500 0.374935190 0.272978410 0.253664250 0.376277330 0.254320960 0.123484050 0.459608360 0.198070930 0.134615520 0.436676420 0.310870170 0.172246470 0.413043690 0.225192350 0.187055750 0.582758380 0.129154960 0.117295860 0.579267070 0.321673050 0.368648190 0.552559430 0.283811090 0.374297080 0.588904600 0.439375720 0.482670410 0.462413870 0.388091370 0.444989020 0.407400620 0.261731510 0.352909960 0.360557740 0.479960910 0.425486920 0.387233080 0.541662130 0.326471510 0.473728630 0.582815900 0.374787090 0.486331930 0.634485430 0.461382550 0.579260200 0.314113100 0.405047170 0.587147020 0.292948460 0.651486420 0.652229420 0.539375110 0.693818810 0.648973150 0.467892560 0.592599950 0.622776620 0.302476560 0.584160360 0.609553630 0.593897860 0.568236120 0.527915530 0.568023860 0.540687170 0.592833230 0.510667340 0.583128520 0.824952890 0.434092220 0.585134960 0.782861770 0.536322020 0.553269970 0.751155110 0.447752720 0.632342030 0.755518780 0.267365850 0.679942680 0.814407690 0.482148790 0.634455280 0.415673760 0.316501600 0.664717540 0.394745870 0.467377480 0.516579530 0.291533110 0.377198150 0.549199930 0.366770800 0.265055110 0.518448110 0.417680480 0.556842730 0.536375040 0.298761490 0.549889300 0.594751780 0.434009060 0.643405030 0.618610110 0.359254430 0.641491400 0.616383060 0.271869500 0.259736370 0.600892020 0.221118640 0.344040400 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) 0.22605511 0.52446181 0.34606125 0.28011972 0.39364278 0.29955972 0.14999987 0.45342508 0.24791986 0.65761226 0.64976110 0.46687819 0.57252775 0.58065506 0.53898825 0.58549039 0.77457984 0.46395703 0.27847990 0.48672273 0.30462475 0.18052176 0.53374460 0.26619409 0.36361971 0.53311848 0.37958002 0.44182088 0.46739717 0.33237199 0.38369033 0.41424002 0.50329893 0.61418231 0.57919325 0.44164007 0.63827468 0.73317131 0.41829991 0.62784857 0.42236598 0.41518255 0.55827259 0.32537227 0.34602018 0.55493331 0.36857846 0.54142221 0.29338315 0.51647608 0.20606472 0.31035465 0.51381074 0.38721095 0.20575304 0.56135826 0.17333122 0.14505539 0.59384178 0.29545644 0.58182763 0.59396023 0.35076450 0.63295750 0.50107697 0.44077102 0.63000243 0.71927776 0.31012702 0.67875412 0.78833394 0.42769033 0.39386769 0.45974389 0.40424614 0.35850777 0.45708583 0.58919789 0.43261877 0.55456379 0.28979867 0.57823182 0.37612529 0.43208788 0.59137377 0.38580975 0.62658026 0.59186896 0.26127522 0.30536694 0.21629398 0.49598665 0.40577395 0.23673728 0.57429778 0.36973174 0.26952665 0.54061888 0.17552891 0.27485351 0.37053164 0.36527149 0.31198950 0.37493519 0.27297841 0.25366425 0.37627733 0.25432096 0.12348405 0.45960836 0.19807093 0.13461552 0.43667642 0.31087017 0.17224647 0.41304369 0.22519235 0.18705575 0.58275838 0.12915496 0.11729586 0.57926707 0.32167305 0.36864819 0.55255943 0.28381109 0.37429708 0.58890460 0.43937572 0.48267041 0.46241387 0.38809137 0.44498902 0.40740062 0.26173151 0.35290996 0.36055774 0.47996091 0.42548692 0.38723308 0.54166213 0.32647151 0.47372863 0.58281590 0.37478709 0.48633193 0.63448543 0.46138255 0.57926020 0.31411310 0.40504717 0.58714702 0.29294846 0.65148642 0.65222942 0.53937511 0.69381881 0.64897315 0.46789256 0.59259995 0.62277662 0.30247656 0.58416036 0.60955363 0.59389786 0.56823612 0.52791553 0.56802386 0.54068717 0.59283323 0.51066734 0.58312852 0.82495289 0.43409222 0.58513496 0.78286177 0.53632202 0.55326997 0.75115511 0.44775272 0.63234203 0.75551878 0.26736585 0.67994268 0.81440769 0.48214879 0.63445528 0.41567376 0.31650160 0.66471754 0.39474587 0.46737748 0.51657953 0.29153311 0.37719815 0.54919993 0.36677080 0.26505511 0.51844811 0.41768048 0.55684273 0.53637504 0.29876149 0.54988930 0.59475178 0.43400906 0.64340503 0.61861011 0.35925443 0.64149140 0.61638306 0.27186950 0.25973637 0.60089202 0.22111864 0.34404040 position of ions in cartesian coordinates (Angst): 6.78165330 10.48923620 5.19091875 8.40359160 7.87285560 4.49339580 4.49999610 9.06850160 3.71879790 19.72836780 12.99522200 7.00317285 17.17583250 11.61310120 8.08482375 17.56471170 15.49159680 6.95935545 8.35439700 9.73445460 4.56937125 5.41565280 10.67489200 3.99291135 10.90859130 10.66236960 5.69370030 13.25462640 9.34794340 4.98557985 11.51070990 8.28480040 7.54948395 18.42546930 11.58386500 6.62460105 19.14824040 14.66342620 6.27449865 18.83545710 8.44731960 6.22773825 16.74817770 6.50744540 5.19030270 16.64799930 7.37156920 8.12133315 8.80149450 10.32952160 3.09097080 9.31063950 10.27621480 5.80816425 6.17259120 11.22716520 2.59996830 4.35166170 11.87683560 4.43184660 17.45482890 11.87920460 5.26146750 18.98872500 10.02153940 6.61156530 18.90007290 14.38555520 4.65190530 20.36262360 15.76667880 6.41535495 11.81603070 9.19487780 6.06369210 10.75523310 9.14171660 8.83796835 12.97856310 11.09127580 4.34698005 17.34695460 7.52250580 6.48131820 17.74121310 7.71619500 9.39870390 17.75606880 5.22550440 4.58050410 6.48881940 9.91973300 6.08660925 7.10211840 11.48595560 5.54597610 8.08579950 10.81237760 2.63293365 8.24560530 7.41063280 5.47907235 9.35968500 7.49870380 4.09467615 7.60992750 7.52554660 3.81481440 3.70452150 9.19216720 2.97106395 4.03846560 8.73352840 4.66305255 5.16739410 8.26087380 3.37788525 5.61167250 11.65516760 1.93732440 3.51887580 11.58534140 4.82509575 11.05944570 11.05118860 4.25716635 11.22891240 11.77809200 6.59063580 14.48011230 9.24827740 5.82137055 13.34967060 8.14801240 3.92597265 10.58729880 7.21115480 7.19941365 12.76460760 7.74466160 8.12493195 9.79414530 9.47457260 8.74223850 11.24361270 9.72663860 9.51728145 13.84147650 11.58520400 4.71169650 12.15141510 11.74294040 4.39422690 19.54459260 13.04458840 8.09062665 20.81456430 12.97946300 7.01838840 17.77799850 12.45553240 4.53714840 17.52481080 12.19107260 8.90846790 17.04708360 10.55831060 8.52035790 16.22061510 11.85666460 7.66001010 17.49385560 16.49905780 6.51138330 17.55404880 15.65723540 8.04483030 16.59809910 15.02310220 6.71629080 18.97026090 15.11037560 4.01048775 20.39828040 16.28815380 7.23223185 19.03365840 8.31347520 4.74752400 19.94152620 7.89491740 7.01066220 15.49738590 5.83066220 5.65797225 16.47599790 7.33541600 3.97582665 15.55344330 8.35360960 8.35264095 16.09125120 5.97522980 8.24833950 17.84255340 8.68018120 9.65107545 18.55830330 7.18508860 9.62237100 18.49149180 5.43739000 3.89604555 18.02676060 4.42237280 5.16060600 -------------------------------------------------------------------------------------------------------- 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 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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 2386 Maximum index for augmentation-charges 1423 (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) : 0.1443816E+04 (-0.4417321E+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 = 15119.44159147 -Hartree energ DENC = -20645.69285176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79380332 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04691881 eigenvalues EBANDS = -1099.53002028 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1443.81555612 eV energy without entropy = 1443.86247493 energy(sigma->0) = 1443.83119572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1209367E+04 (-0.1132207E+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 = 15119.44159147 -Hartree energ DENC = -20645.69285176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79380332 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01341994 eigenvalues EBANDS = -2308.95732327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 234.44859189 eV energy without entropy = 234.43517194 energy(sigma->0) = 234.44411857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5985243E+03 (-0.5947569E+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 = 15119.44159147 -Hartree energ DENC = -20645.69285176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79380332 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01231180 eigenvalues EBANDS = -2907.48047888 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -364.07567187 eV energy without entropy = -364.08798367 energy(sigma->0) = -364.07977580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6551275E+02 (-0.6522193E+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 = 15119.44159147 -Hartree energ DENC = -20645.69285176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79380332 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01203406 eigenvalues EBANDS = -2972.99294942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -429.58842014 eV energy without entropy = -429.60045421 energy(sigma->0) = -429.59243150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1465328E+01 (-0.1462754E+01) number of electron 183.9999988 magnetization augmentation part 8.2683188 magnetization Broyden mixing: rms(total) = 0.42263E+01 rms(broyden)= 0.42238E+01 rms(prec ) = 0.43873E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -20645.69285176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.79380332 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01203415 eigenvalues EBANDS = -2974.45827783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -431.05374847 eV energy without entropy = -431.06578262 energy(sigma->0) = -431.05775985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4552804E+02 (-0.1504647E+02) number of electron 183.9999990 magnetization augmentation part 6.3370091 magnetization Broyden mixing: rms(total) = 0.20650E+01 rms(broyden)= 0.20642E+01 rms(prec ) = 0.21026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1333 1.1333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21071.76342288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 448.93817377 PAW double counting = 9993.82822231 -9848.22937266 entropy T*S EENTRO = 0.03869550 eigenvalues EBANDS = -2523.02130092 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.52570783 eV energy without entropy = -385.56440333 energy(sigma->0) = -385.53860633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3352277E+01 (-0.1240463E+01) number of electron 183.9999990 magnetization augmentation part 6.0662878 magnetization Broyden mixing: rms(total) = 0.10353E+01 rms(broyden)= 0.10351E+01 rms(prec ) = 0.10612E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.2765 1.2765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21206.83794165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 456.69164425 PAW double counting = 14669.83409454 -14524.85248242 entropy T*S EENTRO = 0.02853933 eigenvalues EBANDS = -2391.72058184 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.17343073 eV energy without entropy = -382.20197006 energy(sigma->0) = -382.18294384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1457289E+01 (-0.2530341E+00) number of electron 183.9999990 magnetization augmentation part 6.1512007 magnetization Broyden mixing: rms(total) = 0.42898E+00 rms(broyden)= 0.42893E+00 rms(prec ) = 0.44763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4636 2.2497 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21283.07422398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 460.69417681 PAW double counting = 16816.62357064 -16671.84969131 entropy T*S EENTRO = 0.02534135 eigenvalues EBANDS = -2317.81861280 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.71614222 eV energy without entropy = -380.74148357 energy(sigma->0) = -380.72458934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5638260E+00 (-0.7167298E-01) number of electron 183.9999990 magnetization augmentation part 6.1251707 magnetization Broyden mixing: rms(total) = 0.96564E-01 rms(broyden)= 0.96508E-01 rms(prec ) = 0.11650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 2.2913 1.0186 1.0186 1.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21366.38346416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 464.78947876 PAW double counting = 18398.57156196 -18254.07858895 entropy T*S EENTRO = 0.01887639 eigenvalues EBANDS = -2237.75347729 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.15231622 eV energy without entropy = -380.17119262 energy(sigma->0) = -380.15860835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.6242916E-01 (-0.1014537E-01) number of electron 183.9999990 magnetization augmentation part 6.1121983 magnetization Broyden mixing: rms(total) = 0.68117E-01 rms(broyden)= 0.68100E-01 rms(prec ) = 0.84776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.1699 1.6836 1.1031 1.1031 0.9061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21389.65744264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.40466337 PAW double counting = 18487.90686582 -18343.37539854 entropy T*S EENTRO = 0.01962755 eigenvalues EBANDS = -2215.07149969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08988707 eV energy without entropy = -380.10951462 energy(sigma->0) = -380.09642958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.3391357E-01 (-0.2612456E-02) number of electron 183.9999990 magnetization augmentation part 6.1138110 magnetization Broyden mixing: rms(total) = 0.36272E-01 rms(broyden)= 0.36265E-01 rms(prec ) = 0.52879E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 2.3227 2.3227 0.9869 0.9869 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21409.89201435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.72096481 PAW double counting = 18458.50104413 -18313.88760103 entropy T*S EENTRO = 0.01836694 eigenvalues EBANDS = -2195.20003107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.05597350 eV energy without entropy = -380.07434044 energy(sigma->0) = -380.06209582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1928407E-01 (-0.1392314E-02) number of electron 183.9999991 magnetization augmentation part 6.1098336 magnetization Broyden mixing: rms(total) = 0.20127E-01 rms(broyden)= 0.20122E-01 rms(prec ) = 0.33908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5358 2.8837 2.5405 0.9331 1.1582 1.1582 1.0383 1.0383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21431.48016446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.10457887 PAW double counting = 18447.58814784 -18302.93515614 entropy T*S EENTRO = 0.01677491 eigenvalues EBANDS = -2174.01416752 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.03668943 eV energy without entropy = -380.05346435 energy(sigma->0) = -380.04228107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1241648E-02 (-0.1560949E-02) number of electron 183.9999990 magnetization augmentation part 6.1076944 magnetization Broyden mixing: rms(total) = 0.14309E-01 rms(broyden)= 0.14303E-01 rms(prec ) = 0.22636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 3.1213 2.5519 1.2867 1.2867 0.9256 1.0583 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21450.70399198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35483925 PAW double counting = 18423.23902258 -18278.55439747 entropy T*S EENTRO = 0.01446990 eigenvalues EBANDS = -2155.06868713 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.03544779 eV energy without entropy = -380.04991769 energy(sigma->0) = -380.04027109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1218589E-01 (-0.7865202E-03) number of electron 183.9999990 magnetization augmentation part 6.1070409 magnetization Broyden mixing: rms(total) = 0.96141E-02 rms(broyden)= 0.96071E-02 rms(prec ) = 0.14800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6348 3.8563 2.4645 1.9385 1.0884 1.0884 1.1455 1.1455 0.8894 1.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21462.58301319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43895361 PAW double counting = 18402.27703037 -18257.58437981 entropy T*S EENTRO = 0.01313979 eigenvalues EBANDS = -2143.29266151 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.04763368 eV energy without entropy = -380.06077347 energy(sigma->0) = -380.05201361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.9811608E-02 (-0.3128098E-03) number of electron 183.9999991 magnetization augmentation part 6.1065822 magnetization Broyden mixing: rms(total) = 0.54799E-02 rms(broyden)= 0.54774E-02 rms(prec ) = 0.84455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7568 5.1178 2.5709 2.3239 1.1025 1.1025 1.1474 1.1474 0.8995 1.0780 1.0780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21472.46764068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51634876 PAW double counting = 18398.22473116 -18253.52785948 entropy T*S EENTRO = 0.01277391 eigenvalues EBANDS = -2133.49909601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.05744529 eV energy without entropy = -380.07021919 energy(sigma->0) = -380.06170326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8117363E-02 (-0.1504300E-03) number of electron 183.9999991 magnetization augmentation part 6.1066347 magnetization Broyden mixing: rms(total) = 0.44007E-02 rms(broyden)= 0.43990E-02 rms(prec ) = 0.59169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7604 5.5420 2.6533 2.4424 1.0911 1.0911 1.2625 1.2625 1.0943 1.0470 1.0470 0.8308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21477.56467457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53892434 PAW double counting = 18396.98802827 -18252.28912531 entropy T*S EENTRO = 0.01260385 eigenvalues EBANDS = -2128.43461629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.06556265 eV energy without entropy = -380.07816650 energy(sigma->0) = -380.06976393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.9250681E-02 (-0.6494957E-04) number of electron 183.9999991 magnetization augmentation part 6.1065686 magnetization Broyden mixing: rms(total) = 0.27824E-02 rms(broyden)= 0.27815E-02 rms(prec ) = 0.37918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 6.3350 3.3000 2.4505 2.0505 1.0620 1.0620 1.2805 1.0585 1.0585 1.1607 0.8974 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21479.36126840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.53298213 PAW double counting = 18405.67228846 -18260.97376466 entropy T*S EENTRO = 0.01255915 eigenvalues EBANDS = -2126.64090707 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.07481333 eV energy without entropy = -380.08737248 energy(sigma->0) = -380.07899971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7484856E-02 (-0.4779734E-04) number of electron 183.9999991 magnetization augmentation part 6.1062568 magnetization Broyden mixing: rms(total) = 0.16233E-02 rms(broyden)= 0.16229E-02 rms(prec ) = 0.21443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8840 7.0718 3.2721 2.2857 2.2857 1.2915 1.2915 1.0667 1.0667 1.0435 1.0435 0.8768 0.9486 0.9486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21480.79139750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52681636 PAW double counting = 18413.25078560 -18268.55228841 entropy T*S EENTRO = 0.01254709 eigenvalues EBANDS = -2125.21205840 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08229819 eV energy without entropy = -380.09484528 energy(sigma->0) = -380.08648055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1692643E-02 (-0.6702774E-05) number of electron 183.9999991 magnetization augmentation part 6.1063160 magnetization Broyden mixing: rms(total) = 0.10746E-02 rms(broyden)= 0.10741E-02 rms(prec ) = 0.15309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8914 7.3379 3.7087 2.3641 2.3641 1.3735 1.3735 1.0372 1.0372 1.0181 1.0181 0.8923 0.9443 1.0056 1.0056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.09681300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52339952 PAW double counting = 18411.56999520 -18266.87045845 entropy T*S EENTRO = 0.01253208 eigenvalues EBANDS = -2124.90594324 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08399083 eV energy without entropy = -380.09652291 energy(sigma->0) = -380.08816819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2224849E-02 (-0.9462478E-05) number of electron 183.9999991 magnetization augmentation part 6.1063425 magnetization Broyden mixing: rms(total) = 0.67575E-03 rms(broyden)= 0.67560E-03 rms(prec ) = 0.96375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9279 7.7638 4.1316 2.4754 2.4754 1.4207 1.4207 1.0477 1.0477 1.2463 1.0231 1.0231 0.9046 0.9046 1.0166 1.0166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.26184073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51786996 PAW double counting = 18411.69186651 -18266.99234428 entropy T*S EENTRO = 0.01252299 eigenvalues EBANDS = -2124.73758720 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08621568 eV energy without entropy = -380.09873867 energy(sigma->0) = -380.09039001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1180179E-02 (-0.4743590E-05) number of electron 183.9999991 magnetization augmentation part 6.1063073 magnetization Broyden mixing: rms(total) = 0.44883E-03 rms(broyden)= 0.44872E-03 rms(prec ) = 0.61979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9989 8.2214 4.8636 2.6466 2.6466 1.8416 1.3567 1.2759 1.2759 1.0141 1.0141 1.0577 1.0577 0.9551 0.9551 0.8542 0.9462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.40409773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51679332 PAW double counting = 18411.32896575 -18266.62946809 entropy T*S EENTRO = 0.01251588 eigenvalues EBANDS = -2124.59540205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08739586 eV energy without entropy = -380.09991173 energy(sigma->0) = -380.09156782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 264 total energy-change (2. order) :-0.6403319E-03 (-0.2718652E-05) number of electron 183.9999991 magnetization augmentation part 6.1062685 magnetization Broyden mixing: rms(total) = 0.30796E-03 rms(broyden)= 0.30781E-03 rms(prec ) = 0.39592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 8.3425 5.1355 2.7259 2.5584 1.7651 1.7651 1.1923 1.1923 1.0540 1.0540 1.0910 1.0910 1.1220 0.8964 0.8964 0.9320 0.9320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.47288651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51616596 PAW double counting = 18410.68522835 -18265.98586948 entropy T*S EENTRO = 0.01251414 eigenvalues EBANDS = -2124.52648573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08803619 eV energy without entropy = -380.10055033 energy(sigma->0) = -380.09220757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1539519E-03 (-0.3436670E-06) number of electron 183.9999991 magnetization augmentation part 6.1062602 magnetization Broyden mixing: rms(total) = 0.19014E-03 rms(broyden)= 0.19007E-03 rms(prec ) = 0.26486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0050 8.4796 5.4783 3.0224 2.5241 1.9077 1.9077 1.3144 1.3144 1.0283 1.0283 1.2784 1.0685 1.0685 0.9402 0.9402 0.8609 0.9639 0.9639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.49618095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51626004 PAW double counting = 18410.64196176 -18265.94261904 entropy T*S EENTRO = 0.01251581 eigenvalues EBANDS = -2124.50342483 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08819014 eV energy without entropy = -380.10070595 energy(sigma->0) = -380.09236208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1504331E-03 (-0.5721662E-06) number of electron 183.9999991 magnetization augmentation part 6.1062812 magnetization Broyden mixing: rms(total) = 0.22568E-03 rms(broyden)= 0.22557E-03 rms(prec ) = 0.25567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0091 8.6243 5.7800 3.3682 2.4101 2.4101 1.7786 1.1396 1.1396 1.4684 1.0551 1.0551 1.2140 1.0683 1.0683 0.9363 0.9363 0.9606 0.8803 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.50707451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51603778 PAW double counting = 18410.34066676 -18265.64127235 entropy T*S EENTRO = 0.01251435 eigenvalues EBANDS = -2124.49250967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08834057 eV energy without entropy = -380.10085493 energy(sigma->0) = -380.09251203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4930965E-04 (-0.1796101E-06) number of electron 183.9999991 magnetization augmentation part 6.1062704 magnetization Broyden mixing: rms(total) = 0.13487E-03 rms(broyden)= 0.13485E-03 rms(prec ) = 0.15784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0324 8.5837 6.1221 3.6747 2.5031 2.5031 1.9772 1.3447 1.3447 1.3830 1.3830 1.0330 1.0330 1.0273 1.0273 1.0778 1.0778 0.8961 0.8961 0.9104 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.52083413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51625503 PAW double counting = 18410.40937053 -18265.71001151 entropy T*S EENTRO = 0.01251282 eigenvalues EBANDS = -2124.47897969 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08838988 eV energy without entropy = -380.10090270 energy(sigma->0) = -380.09256082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3924778E-04 (-0.2696037E-06) number of electron 183.9999991 magnetization augmentation part 6.1062405 magnetization Broyden mixing: rms(total) = 0.17370E-03 rms(broyden)= 0.17357E-03 rms(prec ) = 0.18457E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0160 8.6752 6.3998 3.9643 2.6454 2.3939 2.0491 1.1620 1.1620 1.4758 1.0285 1.0285 1.2999 1.2999 1.0559 1.0559 1.1685 0.9156 0.9156 0.8938 0.8736 0.8736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.52834602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51635951 PAW double counting = 18410.52831507 -18265.82896666 entropy T*S EENTRO = 0.01251178 eigenvalues EBANDS = -2124.47159987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08842913 eV energy without entropy = -380.10094091 energy(sigma->0) = -380.09259972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1069691E-04 (-0.7686379E-07) number of electron 183.9999991 magnetization augmentation part 6.1062467 magnetization Broyden mixing: rms(total) = 0.11321E-03 rms(broyden)= 0.11320E-03 rms(prec ) = 0.12139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0097 8.7315 6.5783 4.1613 2.6121 2.6121 1.9393 1.9393 1.1641 1.1641 1.0148 1.0148 1.1075 1.1075 1.1804 1.1804 1.1166 1.0172 1.0172 0.9291 0.9291 0.8484 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.52735317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51613352 PAW double counting = 18410.43628132 -18265.73687557 entropy T*S EENTRO = 0.01251191 eigenvalues EBANDS = -2124.47243490 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08843983 eV energy without entropy = -380.10095174 energy(sigma->0) = -380.09261047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.8609348E-05 (-0.6572076E-07) number of electron 183.9999991 magnetization augmentation part 6.1062467 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15119.44159147 -Hartree energ DENC = -21481.52907595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.51609901 PAW double counting = 18410.44028839 -18265.74086240 entropy T*S EENTRO = 0.01251203 eigenvalues EBANDS = -2124.47070659 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -380.08844844 eV energy without entropy = -380.10096047 energy(sigma->0) = -380.09261912 -------------------------------------------------------------------------------------------------------- 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 -57.2526 2 -57.3102 3 -57.8361 4 -57.9605 5 -57.5741 6 -57.8708 7 -92.8129 8 -93.2542 9 -92.8033 10 -93.5139 11 -92.6961 12 -93.6873 13 -93.6650 14 -93.2749 15 -92.8919 16 -93.0577 17 -79.3092 18 -79.3015 19 -80.2951 20 -80.0869 21 -79.8238 22 -80.0532 23 -80.3756 24 -80.3499 25 -71.7145 26 -72.2051 27 -72.1681 28 -72.1489 29 -72.5658 30 -72.2923 31 -41.5327 32 -41.3741 33 -43.3999 34 -41.0866 35 -41.0558 36 -41.1752 37 -41.6580 38 -41.6832 39 -41.6142 40 -44.6525 41 -44.5852 42 -39.8800 43 -39.9541 44 -40.2451 45 -39.7299 46 -39.6853 47 -39.8621 48 -42.8073 49 -42.8669 50 -42.2496 51 -42.9570 52 -41.9067 53 -41.9703 54 -43.8800 55 -41.7557 56 -41.0347 57 -41.5300 58 -41.6100 59 -41.6451 60 -41.5182 61 -44.7440 62 -44.8033 63 -39.8890 64 -40.0089 65 -39.9027 66 -39.7710 67 -39.9414 68 -39.9604 69 -43.4369 70 -43.4482 71 -42.8893 72 -42.9117 E-fermi : -4.8152 XC(G=0): -1.0283 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0343 2.00000 2 -24.8769 2.00000 3 -24.5285 2.00000 4 -24.3410 2.00000 5 -24.2960 2.00000 6 -23.9112 2.00000 7 -23.8432 2.00000 8 -23.3847 2.00000 9 -20.8306 2.00000 10 -20.3586 2.00000 11 -20.3347 2.00000 12 -20.1755 2.00000 13 -19.6159 2.00000 14 -19.0854 2.00000 15 -17.2049 2.00000 16 -17.1198 2.00000 17 -16.7368 2.00000 18 -16.5680 2.00000 19 -16.3582 2.00000 20 -16.1638 2.00000 21 -13.8239 2.00000 22 -13.5950 2.00000 23 -13.4242 2.00000 24 -13.1345 2.00000 25 -12.9067 2.00000 26 -12.8170 2.00000 27 -12.5697 2.00000 28 -12.4979 2.00000 29 -12.4081 2.00000 30 -12.2233 2.00000 31 -12.0033 2.00000 32 -11.8283 2.00000 33 -11.4478 2.00000 34 -11.4111 2.00000 35 -11.3237 2.00000 36 -11.1742 2.00000 37 -10.6998 2.00000 38 -10.3314 2.00000 39 -10.1652 2.00000 40 -10.0067 2.00000 41 -9.9994 2.00000 42 -9.8215 2.00000 43 -9.7079 2.00000 44 -9.6942 2.00000 45 -9.6568 2.00000 46 -9.5775 2.00000 47 -9.4405 2.00000 48 -9.3629 2.00000 49 -9.2945 2.00000 50 -9.1994 2.00000 51 -9.0979 2.00000 52 -9.0599 2.00000 53 -9.0440 2.00000 54 -9.0161 2.00000 55 -8.9022 2.00000 56 -8.8689 2.00000 57 -8.6946 2.00000 58 -8.6348 2.00000 59 -8.5567 2.00000 60 -8.4691 2.00000 61 -8.4077 2.00000 62 -8.3643 2.00000 63 -8.2869 2.00000 64 -8.1586 2.00000 65 -8.1283 2.00000 66 -8.0600 2.00000 67 -7.9564 2.00000 68 -7.8410 2.00000 69 -7.7129 2.00000 70 -7.6646 2.00000 71 -7.6065 2.00000 72 -7.5221 2.00000 73 -7.5016 2.00000 74 -7.3467 2.00000 75 -7.2698 2.00000 76 -7.2204 2.00000 77 -7.1189 2.00000 78 -7.0056 2.00000 79 -6.8901 2.00000 80 -6.7511 2.00000 81 -6.6014 2.00000 82 -6.5728 2.00000 83 -6.4030 2.00000 84 -6.2123 2.00000 85 -6.1158 2.00000 86 -6.0887 2.00000 87 -5.7562 2.00000 88 -5.6916 2.00000 89 -5.6287 2.00000 90 -5.3872 2.00040 91 -5.3228 2.00195 92 -4.9825 1.99765 93 -0.8883 -0.00000 94 -0.6657 -0.00000 95 -0.6214 -0.00000 96 -0.4228 -0.00000 97 -0.2745 -0.00000 98 -0.2128 -0.00000 99 -0.1706 -0.00000 100 0.0497 -0.00000 101 0.0629 -0.00000 102 0.1607 -0.00000 103 0.1897 -0.00000 104 0.2245 -0.00000 105 0.3293 -0.00000 106 0.3824 -0.00000 107 0.4356 -0.00000 108 0.4642 -0.00000 109 0.4855 -0.00000 110 0.5294 0.00000 111 0.5561 0.00000 112 0.6486 0.00000 113 0.6789 0.00000 114 0.6976 0.00000 115 0.7046 0.00000 116 0.7338 0.00000 117 0.7529 0.00000 118 0.7985 0.00000 119 0.8381 0.00000 120 0.8561 0.00000 121 0.8910 0.00000 122 0.9161 0.00000 123 0.9367 0.00000 124 0.9597 0.00000 125 0.9877 0.00000 126 1.0264 0.00000 127 1.0564 0.00000 128 1.0776 0.00000 129 1.1371 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 10.162 13.512 0.001 0.003 -0.000 -0.003 -0.010 0.001 13.512 17.966 0.001 0.004 -0.001 -0.004 -0.013 0.002 0.001 0.001 -4.297 0.002 -0.003 8.408 -0.003 0.006 0.003 0.004 0.002 -4.296 0.000 -0.003 8.405 -0.001 -0.000 -0.001 -0.003 0.000 -4.291 0.006 -0.001 8.395 -0.003 -0.004 8.408 -0.003 0.006 -18.583 0.005 -0.011 -0.010 -0.013 -0.003 8.405 -0.001 0.005 -18.577 0.002 0.001 0.002 0.006 -0.001 8.395 -0.011 0.002 -18.558 total augmentation occupancy for first ion, spin component: 1 7.495 -3.213 0.075 0.167 0.010 0.011 0.027 0.002 -3.213 1.405 -0.057 -0.137 0.004 -0.006 -0.015 -0.001 0.075 -0.057 1.594 -0.007 -0.012 0.139 -0.004 0.006 0.167 -0.137 -0.007 1.607 0.022 -0.004 0.136 0.001 0.010 0.004 -0.012 0.022 1.661 0.006 0.001 0.129 0.011 -0.006 0.139 -0.004 0.006 0.012 -0.001 0.001 0.027 -0.015 -0.004 0.136 0.001 -0.001 0.012 0.000 0.002 -0.001 0.006 0.001 0.129 0.001 0.000 0.011 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4372.14219 4569.79044 6177.49650 480.39016 -586.85490 1157.03229 Hartree 6356.28840 6722.59497 8402.65277 458.80085 -493.94392 1072.94541 E(xc) -722.40047 -723.23977 -722.97928 0.07903 -0.53742 -0.11886 Local -12704.48188-13287.93700-16553.76315 -943.32765 1054.52484 -2216.63293 n-local -66.73294 -61.95474 -64.67581 -1.08631 2.49883 4.39834 augment 10.75060 10.65558 9.40274 -0.05010 1.45749 -0.93347 Kinetic 2739.30569 2737.98805 2721.86226 7.03220 25.55351 -16.67521 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.3656592 -19.3397225 -17.2412253 1.8381778 2.6984298 0.0155730 in kB -0.4211339 -3.4428517 -3.0692778 0.3272319 0.4803737 0.0027723 external PRESSURE = -2.3110878 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 ----------------------------------------------------------------------------------------------- 0.124E+03 -.318E+02 -.105E+03 -.123E+03 0.308E+02 0.102E+03 -.679E+00 0.101E+01 0.307E+01 0.763E-04 -.290E-04 0.120E-03 0.676E+02 0.191E+03 0.276E+02 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4.82510 -0.194612 0.017073 0.073232 11.05945 11.05119 4.25717 -2.054147 -0.423241 0.246610 11.22891 11.77809 6.59064 -0.033060 0.336094 0.305550 14.48011 9.24828 5.82137 0.237014 0.324982 -0.193485 13.34967 8.14801 3.92597 -0.198137 1.340848 0.728032 10.58730 7.21115 7.19941 -0.361236 -0.502267 -0.095071 12.76461 7.74466 8.12493 0.264746 -0.028920 -0.113134 9.79415 9.47457 8.74224 0.103777 -0.123239 -0.053564 11.24361 9.72664 9.51728 0.108888 -0.160171 -0.230411 13.84148 11.58520 4.71170 -0.662207 -0.257439 -0.673112 12.15142 11.74294 4.39423 1.789652 -1.016096 -0.362517 19.54459 13.04459 8.09063 -0.225914 0.239063 0.180257 20.81456 12.97946 7.01839 0.436728 -0.504636 -0.832852 17.77800 12.45553 4.53715 0.117428 -0.100788 0.392943 17.52481 12.19107 8.90847 -0.064946 1.019330 0.737539 17.04708 10.55831 8.52036 0.210181 1.067682 -0.654175 16.22062 11.85666 7.66001 -0.807167 0.642739 0.113419 17.49386 16.49906 6.51138 0.187744 -0.016788 -0.065753 17.55405 15.65724 8.04483 0.165736 -0.092661 0.158501 16.59810 15.02310 6.71629 0.214420 -0.329003 -0.074664 18.97026 15.11038 4.01049 0.003775 0.031857 0.149989 20.39828 16.28815 7.23223 0.020705 0.041598 -0.057224 19.03366 8.31348 4.74752 0.125114 -0.043066 0.057980 19.94153 7.89492 7.01066 0.313370 -0.454169 0.174032 15.49739 5.83066 5.65797 0.085848 0.167099 0.149828 16.47600 7.33542 3.97583 0.025033 0.031329 0.105862 15.55344 8.35361 8.35264 -0.036691 0.070141 -0.131786 16.09125 5.97523 8.24834 0.198730 0.231482 -0.032147 17.84255 8.68018 9.65108 0.144632 0.637531 0.335804 18.55830 7.18509 9.62237 0.591350 -0.408297 0.095689 18.49149 5.43739 3.89605 -0.265456 -0.055491 0.281618 18.02676 4.42237 5.16061 -0.120232 0.326444 -0.198506 ----------------------------------------------------------------------------------- total drift: 0.033213 -0.033796 0.007952 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -380.0884484384 eV energy without entropy= -380.1009604729 energy(sigma->0) = -380.09261912 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.674 1.515 0.014 2.203 2 0.672 1.506 0.017 2.195 3 0.672 1.505 0.017 2.194 4 0.670 1.460 0.014 2.143 5 0.673 1.500 0.017 2.190 6 0.671 1.491 0.017 2.179 7 0.673 0.975 0.338 1.986 8 0.676 0.974 0.325 1.974 9 0.684 0.969 0.285 1.938 10 0.673 0.880 0.182 1.735 11 0.678 0.983 0.237 1.899 12 0.658 0.896 0.292 1.847 13 0.668 0.943 0.318 1.929 14 0.674 0.963 0.277 1.913 15 0.677 0.974 0.234 1.885 16 0.679 0.970 0.229 1.878 17 1.244 2.950 0.010 4.204 18 1.246 2.961 0.007 4.214 19 1.242 2.952 0.010 4.204 20 1.246 2.946 0.011 4.202 21 1.244 2.928 0.009 4.181 22 1.237 2.973 0.005 4.215 23 1.240 2.956 0.010 4.205 24 1.244 2.953 0.011 4.208 25 0.972 2.165 0.006 3.143 26 0.962 2.233 0.013 3.209 27 0.979 2.145 0.013 3.138 28 0.974 2.171 0.006 3.152 29 0.963 2.258 0.014 3.235 30 0.964 2.217 0.013 3.194 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.160 33 0.149 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.160 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 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.155 0.006 0.000 0.161 41 0.156 0.006 0.000 0.163 42 0.158 0.001 0.000 0.159 43 0.155 0.001 0.000 0.155 44 0.151 0.001 0.000 0.151 45 0.138 0.000 0.000 0.139 46 0.156 0.001 0.000 0.157 47 0.153 0.001 0.000 0.153 48 0.160 0.004 0.000 0.164 49 0.160 0.004 0.000 0.164 50 0.154 0.003 0.000 0.158 51 0.148 0.004 0.000 0.152 52 0.161 0.002 0.000 0.163 53 0.161 0.002 0.000 0.163 54 0.149 0.006 0.000 0.155 55 0.169 0.002 0.000 0.172 56 0.154 0.002 0.000 0.156 57 0.166 0.002 0.000 0.169 58 0.161 0.002 0.000 0.163 59 0.163 0.002 0.000 0.165 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.154 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.156 0.001 0.000 0.157 65 0.151 0.001 0.000 0.151 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.149 0.001 0.000 0.150 69 0.165 0.004 0.000 0.170 70 0.165 0.004 0.000 0.170 71 0.159 0.004 0.000 0.163 72 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 33.12 55.42 2.96 91.50 total amount of memory used by VASP MPI-rank0 563006. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7974. 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): 656.341 User time (sec): 587.891 System time (sec): 68.450 Elapsed time (sec): 658.434 Maximum memory used (kb): 1291480. Average memory used (kb): N/A Minor page faults: 338669 Major page faults: 0 Voluntary context switches: 12347