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 2024.09.28 22:28:40 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 0.215 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.267 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.548 0.581 0.487- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.450 0.475 0.362- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.375 0.422 0.485- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.605 0.575 0.438- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.636 0.423 0.435- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.566 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.309 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.151- 40 0.97 8 1.68 20 0.133 0.596 0.272- 41 0.97 8 1.67 21 0.603 0.583 0.329- 54 0.98 12 1.65 22 0.625 0.500 0.462- 14 1.64 12 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.67 25 0.396 0.476 0.402- 10 1.74 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.73 27 0.472 0.554 0.368- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.74 15 1.75 16 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.72 30 0.606 0.258 0.327- 71 1.02 72 1.02 15 1.73 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.256 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.422 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.49 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.314 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.478 0.576 0.428- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.474- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.548 0.571 0.559- 5 1.10 56 0.526 0.544 0.455- 5 1.10 57 0.534 0.631 0.476- 5 1.10 58 0.594 0.827 0.457- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.502- 24 0.97 63 0.647 0.417 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.563 0.364 0.285- 15 1.49 67 0.528 0.416 0.565- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.434 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.283- 30 1.02 72 0.615 0.221 0.368- 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) 0.215408380 0.526799570 0.326555140 0.267374030 0.396636250 0.277694650 0.137175660 0.455597060 0.227804210 0.644788430 0.639004700 0.486150810 0.548195910 0.581308230 0.487243190 0.594845900 0.776091760 0.485997650 0.269349520 0.489834460 0.284704450 0.168702240 0.535324760 0.245585450 0.360792680 0.539011840 0.360770820 0.449987340 0.474580350 0.361573840 0.375153030 0.421918320 0.485205560 0.605296060 0.575163510 0.438215580 0.642420410 0.725640470 0.441282190 0.635608410 0.422547100 0.434595470 0.570715450 0.321155850 0.364203180 0.565618800 0.367059460 0.559237390 0.281973410 0.523048450 0.186965160 0.309293320 0.510101770 0.355723890 0.193205820 0.561117560 0.151281400 0.133357000 0.596493090 0.272413860 0.603030230 0.583442540 0.328569150 0.624981290 0.500404400 0.462486230 0.638100130 0.714908650 0.330831370 0.690067380 0.766997610 0.456959270 0.395538790 0.476104880 0.402406230 0.346039880 0.459752220 0.570611950 0.471959320 0.554314680 0.367759880 0.590272080 0.370350550 0.452710200 0.600812090 0.385809160 0.646165690 0.605766720 0.258459160 0.326942380 0.203789660 0.498206970 0.385062700 0.223222020 0.577638430 0.350757680 0.256390660 0.543034530 0.156224010 0.262218310 0.373702820 0.343582870 0.299099880 0.377664560 0.250896810 0.240597930 0.379540320 0.232981710 0.110653320 0.461757970 0.177755810 0.121642790 0.437831900 0.289974900 0.159583310 0.415798470 0.204177930 0.174728280 0.584229470 0.108040310 0.104979940 0.584115270 0.298522220 0.377191250 0.559000490 0.270836190 0.359661420 0.597897960 0.421861950 0.473997340 0.422150970 0.414190000 0.452087320 0.457254800 0.264754980 0.343667620 0.372748750 0.444947150 0.414620280 0.387684060 0.524523070 0.314416800 0.476211910 0.559678490 0.362064010 0.490116460 0.614644790 0.494817710 0.569228530 0.321698080 0.477775880 0.576438150 0.427722290 0.640648750 0.640544630 0.559226130 0.678849160 0.620179280 0.473690330 0.615329470 0.625804870 0.306766640 0.548376650 0.571332900 0.559390170 0.526115170 0.544362470 0.455466740 0.533775120 0.631281990 0.476426610 0.594100020 0.826530820 0.456625850 0.596910690 0.781616530 0.558928250 0.562784240 0.751924230 0.470797060 0.646152030 0.752283460 0.292878240 0.690396280 0.802047870 0.501575500 0.647154420 0.417480610 0.337864350 0.674785370 0.402160960 0.489379370 0.528946060 0.289119320 0.397094130 0.562559620 0.364004610 0.284626330 0.528429780 0.416449680 0.565395920 0.548396000 0.297657890 0.570922550 0.607398210 0.434400540 0.661129110 0.627825840 0.356700290 0.659255530 0.630386510 0.269508220 0.282695480 0.615323020 0.220680610 0.368193650 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) 0.21540838 0.52679957 0.32655514 0.26737403 0.39663625 0.27769465 0.13717566 0.45559706 0.22780421 0.64478843 0.63900470 0.48615081 0.54819591 0.58130823 0.48724319 0.59484590 0.77609176 0.48599765 0.26934952 0.48983446 0.28470445 0.16870224 0.53532476 0.24558545 0.36079268 0.53901184 0.36077082 0.44998734 0.47458035 0.36157384 0.37515303 0.42191832 0.48520556 0.60529606 0.57516351 0.43821558 0.64242041 0.72564047 0.44128219 0.63560841 0.42254710 0.43459547 0.57071545 0.32115585 0.36420318 0.56561880 0.36705946 0.55923739 0.28197341 0.52304845 0.18696516 0.30929332 0.51010177 0.35572389 0.19320582 0.56111756 0.15128140 0.13335700 0.59649309 0.27241386 0.60303023 0.58344254 0.32856915 0.62498129 0.50040440 0.46248623 0.63810013 0.71490865 0.33083137 0.69006738 0.76699761 0.45695927 0.39553879 0.47610488 0.40240623 0.34603988 0.45975222 0.57061195 0.47195932 0.55431468 0.36775988 0.59027208 0.37035055 0.45271020 0.60081209 0.38580916 0.64616569 0.60576672 0.25845916 0.32694238 0.20378966 0.49820697 0.38506270 0.22322202 0.57763843 0.35075768 0.25639066 0.54303453 0.15622401 0.26221831 0.37370282 0.34358287 0.29909988 0.37766456 0.25089681 0.24059793 0.37954032 0.23298171 0.11065332 0.46175797 0.17775581 0.12164279 0.43783190 0.28997490 0.15958331 0.41579847 0.20417793 0.17472828 0.58422947 0.10804031 0.10497994 0.58411527 0.29852222 0.37719125 0.55900049 0.27083619 0.35966142 0.59789796 0.42186195 0.47399734 0.42215097 0.41419000 0.45208732 0.45725480 0.26475498 0.34366762 0.37274875 0.44494715 0.41462028 0.38768406 0.52452307 0.31441680 0.47621191 0.55967849 0.36206401 0.49011646 0.61464479 0.49481771 0.56922853 0.32169808 0.47777588 0.57643815 0.42772229 0.64064875 0.64054463 0.55922613 0.67884916 0.62017928 0.47369033 0.61532947 0.62580487 0.30676664 0.54837665 0.57133290 0.55939017 0.52611517 0.54436247 0.45546674 0.53377512 0.63128199 0.47642661 0.59410002 0.82653082 0.45662585 0.59691069 0.78161653 0.55892825 0.56278424 0.75192423 0.47079706 0.64615203 0.75228346 0.29287824 0.69039628 0.80204787 0.50157550 0.64715442 0.41748061 0.33786435 0.67478537 0.40216096 0.48937937 0.52894606 0.28911932 0.39709413 0.56255962 0.36400461 0.28462633 0.52842978 0.41644968 0.56539592 0.54839600 0.29765789 0.57092255 0.60739821 0.43440054 0.66112911 0.62782584 0.35670029 0.65925553 0.63038651 0.26950822 0.28269548 0.61532302 0.22068061 0.36819365 position of ions in cartesian coordinates (Angst): 6.46225140 10.53599140 4.89832710 8.02122090 7.93272500 4.16541975 4.11526980 9.11194120 3.41706315 19.34365290 12.78009400 7.29226215 16.44587730 11.62616460 7.30864785 17.84537700 15.52183520 7.28996475 8.08048560 9.79668920 4.27056675 5.06106720 10.70649520 3.68378175 10.82378040 10.78023680 5.41156230 13.49962020 9.49160700 5.42360760 11.25459090 8.43836640 7.27808340 18.15888180 11.50327020 6.57323370 19.27261230 14.51280940 6.61923285 19.06825230 8.45094200 6.51893205 17.12146350 6.42311700 5.46304770 16.96856400 7.34118920 8.38856085 8.45920230 10.46096900 2.80447740 9.27879960 10.20203540 5.33585835 5.79617460 11.22235120 2.26922100 4.00071000 11.92986180 4.08620790 18.09090690 11.66885080 4.92853725 18.74943870 10.00808800 6.93729345 19.14300390 14.29817300 4.96247055 20.70202140 15.33995220 6.85438905 11.86616370 9.52209760 6.03609345 10.38119640 9.19504440 8.55917925 14.15877960 11.08629360 5.51639820 17.70816240 7.40701100 6.79065300 18.02436270 7.71618320 9.69248535 18.17300160 5.16918320 4.90413570 6.11368980 9.96413940 5.77594050 6.69666060 11.55276860 5.26136520 7.69171980 10.86069060 2.34336015 7.86654930 7.47405640 5.15374305 8.97299640 7.55329120 3.76345215 7.21793790 7.59080640 3.49472565 3.31959960 9.23515940 2.66633715 3.64928370 8.75663800 4.34962350 4.78749930 8.31596940 3.06266895 5.24184840 11.68458940 1.62060465 3.14939820 11.68230540 4.47783330 11.31573750 11.18000980 4.06254285 10.78984260 11.95795920 6.32792925 14.21992020 8.44301940 6.21285000 13.56261960 9.14509600 3.97132470 10.31002860 7.45497500 6.67420725 12.43860840 7.75368120 7.86784605 9.43250400 9.52423820 8.39517735 10.86192030 9.80232920 9.21967185 14.84453130 11.38457060 4.82547120 14.33327640 11.52876300 6.41583435 19.21946250 12.81089260 8.38839195 20.36547480 12.40358560 7.10535495 18.45988410 12.51609740 4.60149960 16.45129950 11.42665800 8.39085255 15.78345510 10.88724940 6.83200110 16.01325360 12.62563980 7.14639915 17.82300060 16.53061640 6.84938775 17.90732070 15.63233060 8.38392375 16.88352720 15.03848460 7.06195590 19.38456090 15.04566920 4.39317360 20.71188840 16.04095740 7.52363250 19.41463260 8.34961220 5.06796525 20.24356110 8.04321920 7.34069055 15.86838180 5.78238640 5.95641195 16.87678860 7.28009220 4.26939495 15.85289340 8.32899360 8.48093880 16.45188000 5.95315780 8.56383825 18.22194630 8.68801080 9.91693665 18.83477520 7.13400580 9.88883295 18.91159530 5.39016440 4.24043220 18.45969060 4.41361220 5.52290475 -------------------------------------------------------------------------------------------------------- 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 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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 2390 Maximum index for augmentation-charges 1426 (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) : 0.1450796E+04 (-0.4422037E+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 = 14853.95068772 -Hartree energ DENC = -20370.80846974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24482846 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00919829 eigenvalues EBANDS = -1102.43160890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1450.79619143 eV energy without entropy = 1450.80538973 energy(sigma->0) = 1450.79925753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1222945E+04 (-0.1147146E+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 = 14853.95068772 -Hartree energ DENC = -20370.80846974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24482846 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05682749 eigenvalues EBANDS = -2325.44255391 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.85127219 eV energy without entropy = 227.79444471 energy(sigma->0) = 227.83232970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5928982E+03 (-0.5896292E+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 = 14853.95068772 -Hartree energ DENC = -20370.80846974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24482846 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02883988 eigenvalues EBANDS = -2918.31279180 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.04695330 eV energy without entropy = -365.07579318 energy(sigma->0) = -365.05656660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6794664E+02 (-0.6768987E+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 = 14853.95068772 -Hartree energ DENC = -20370.80846974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24482846 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03904454 eigenvalues EBANDS = -2986.26963187 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.99358871 eV energy without entropy = -433.03263325 energy(sigma->0) = -433.00660356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1485109E+01 (-0.1482651E+01) number of electron 184.0000039 magnetization augmentation part 8.2870559 magnetization Broyden mixing: rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44194E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -20370.80846974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.24482846 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03940291 eigenvalues EBANDS = -2987.75509955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.47869801 eV energy without entropy = -434.51810092 energy(sigma->0) = -434.49183232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4573823E+02 (-0.1481050E+02) number of electron 184.0000025 magnetization augmentation part 6.3917725 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -20798.65451353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.46724478 PAW double counting = 10119.47754445 -9973.98365351 entropy T*S EENTRO = 0.04789990 eigenvalues EBANDS = -2534.28738422 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.74046882 eV energy without entropy = -388.78836872 energy(sigma->0) = -388.75643546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3429116E+01 (-0.1330331E+01) number of electron 184.0000025 magnetization augmentation part 6.1013147 magnetization Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10405E+01 rms(prec ) = 0.10660E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 1.2857 1.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -20941.25286169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.60938464 PAW double counting = 15013.00387175 -14868.22904069 entropy T*S EENTRO = 0.02937157 eigenvalues EBANDS = -2395.66447176 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.31135286 eV energy without entropy = -385.34072443 energy(sigma->0) = -385.32114338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1444449E+01 (-0.2392222E+00) number of electron 184.0000027 magnetization augmentation part 6.1969670 magnetization Broyden mixing: rms(total) = 0.43447E+00 rms(broyden)= 0.43440E+00 rms(prec ) = 0.45346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.2711 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21015.21835944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.57422413 PAW double counting = 17231.37097108 -17086.81081834 entropy T*S EENTRO = 0.02913480 eigenvalues EBANDS = -2324.00444986 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.86690431 eV energy without entropy = -383.89603911 energy(sigma->0) = -383.87661591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5507585E+00 (-0.1262784E+00) number of electron 184.0000026 magnetization augmentation part 6.1686105 magnetization Broyden mixing: rms(total) = 0.12287E+00 rms(broyden)= 0.12274E+00 rms(prec ) = 0.14149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 2.2844 1.1389 0.9530 0.9530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21098.33314204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.74215111 PAW double counting = 18923.25770473 -18779.00811194 entropy T*S EENTRO = 0.01844851 eigenvalues EBANDS = -2244.18558947 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.31614580 eV energy without entropy = -383.33459430 energy(sigma->0) = -383.32229530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8109998E-01 (-0.1620824E-01) number of electron 184.0000026 magnetization augmentation part 6.1603055 magnetization Broyden mixing: rms(total) = 0.87151E-01 rms(broyden)= 0.87104E-01 rms(prec ) = 0.10384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2862 2.2814 1.2039 0.9579 0.9940 0.9940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21116.53964184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.19799305 PAW double counting = 18980.34247080 -18836.05961138 entropy T*S EENTRO = 0.04060126 eigenvalues EBANDS = -2226.40925102 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.23504582 eV energy without entropy = -383.27564708 energy(sigma->0) = -383.24857957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1665048E-01 (-0.7703094E-02) number of electron 184.0000027 magnetization augmentation part 6.1579883 magnetization Broyden mixing: rms(total) = 0.91917E-01 rms(broyden)= 0.91688E-01 rms(prec ) = 0.10664E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 2.2147 1.5239 1.0387 1.0387 0.6895 0.6895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21130.81091363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46658007 PAW double counting = 18994.62966303 -18850.30112980 entropy T*S EENTRO = 0.04292383 eigenvalues EBANDS = -2212.43791214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21839534 eV energy without entropy = -383.26131917 energy(sigma->0) = -383.23270328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.2401292E-01 (-0.9471375E-02) number of electron 184.0000026 magnetization augmentation part 6.1552270 magnetization Broyden mixing: rms(total) = 0.54948E-01 rms(broyden)= 0.54664E-01 rms(prec ) = 0.69296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 2.1770 1.7345 1.0953 1.0953 0.8775 0.8775 0.5101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21140.29382711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.63655106 PAW double counting = 18984.07063944 -18839.71413098 entropy T*S EENTRO = 0.04212490 eigenvalues EBANDS = -2203.12813305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19438242 eV energy without entropy = -383.23650732 energy(sigma->0) = -383.20842405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.7629206E-02 (-0.8171772E-02) number of electron 184.0000025 magnetization augmentation part 6.1518481 magnetization Broyden mixing: rms(total) = 0.78391E-01 rms(broyden)= 0.78256E-01 rms(prec ) = 0.91331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 2.3553 2.3553 1.1181 1.1181 0.8348 0.6107 0.6107 0.4086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21155.48233890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.89669106 PAW double counting = 18982.51541908 -18838.12487195 entropy T*S EENTRO = 0.04317848 eigenvalues EBANDS = -2188.22722429 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18675321 eV energy without entropy = -383.22993169 energy(sigma->0) = -383.20114604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1292852E-01 (-0.1406407E-01) number of electron 184.0000026 magnetization augmentation part 6.1539002 magnetization Broyden mixing: rms(total) = 0.35654E-01 rms(broyden)= 0.35250E-01 rms(prec ) = 0.44948E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2152 2.9421 2.5565 1.0736 1.0736 0.9538 0.7762 0.7762 0.3925 0.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21167.56109368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06512190 PAW double counting = 18962.61976379 -18818.19443926 entropy T*S EENTRO = 0.04344694 eigenvalues EBANDS = -2176.33901770 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17382469 eV energy without entropy = -383.21727164 energy(sigma->0) = -383.18830701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1433548E-02 (-0.1099148E-02) number of electron 184.0000026 magnetization augmentation part 6.1516999 magnetization Broyden mixing: rms(total) = 0.26625E-01 rms(broyden)= 0.26615E-01 rms(prec ) = 0.33035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 3.3141 2.4908 1.1177 1.1177 1.0591 0.9861 0.9861 0.4610 0.4610 0.4559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21182.37323168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27939719 PAW double counting = 18945.31324960 -18800.86302773 entropy T*S EENTRO = 0.04243507 eigenvalues EBANDS = -2161.76360690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17239115 eV energy without entropy = -383.21482621 energy(sigma->0) = -383.18653617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9659606E-02 (-0.7772250E-03) number of electron 184.0000026 magnetization augmentation part 6.1496569 magnetization Broyden mixing: rms(total) = 0.25184E-01 rms(broyden)= 0.25173E-01 rms(prec ) = 0.29354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 3.7650 2.4826 1.3847 1.3847 1.0009 1.0009 0.9689 0.6941 0.6941 0.4057 0.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21192.53878594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37263543 PAW double counting = 18928.25004832 -18783.79642862 entropy T*S EENTRO = 0.04239356 eigenvalues EBANDS = -2151.70430681 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18205075 eV energy without entropy = -383.22444431 energy(sigma->0) = -383.19618194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1080971E-01 (-0.4656522E-03) number of electron 184.0000026 magnetization augmentation part 6.1484645 magnetization Broyden mixing: rms(total) = 0.18964E-01 rms(broyden)= 0.18821E-01 rms(prec ) = 0.21721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 4.3679 2.3836 2.3836 1.0451 1.0451 1.0917 1.0917 0.9903 0.6889 0.6889 0.4046 0.4046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21200.89583830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42121535 PAW double counting = 18911.96532499 -18767.50690745 entropy T*S EENTRO = 0.04125902 eigenvalues EBANDS = -2143.41030739 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19286046 eV energy without entropy = -383.23411948 energy(sigma->0) = -383.20661347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8928802E-02 (-0.2250279E-03) number of electron 184.0000026 magnetization augmentation part 6.1491391 magnetization Broyden mixing: rms(total) = 0.11070E-01 rms(broyden)= 0.11066E-01 rms(prec ) = 0.12574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 4.8513 2.5190 2.5190 1.0624 1.0624 1.0635 1.0635 1.0820 0.7238 0.7238 0.7113 0.4040 0.4040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21205.73720125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44097055 PAW double counting = 18912.04634244 -18767.58718658 entropy T*S EENTRO = 0.04115472 eigenvalues EBANDS = -2138.59826244 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20178926 eV energy without entropy = -383.24294398 energy(sigma->0) = -383.21550750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5700811E-02 (-0.5524894E-04) number of electron 184.0000026 magnetization augmentation part 6.1492705 magnetization Broyden mixing: rms(total) = 0.14855E-01 rms(broyden)= 0.14852E-01 rms(prec ) = 0.16498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 5.4783 2.6199 2.4746 1.2143 1.2143 1.0187 1.0187 1.1608 0.9271 0.9271 0.6825 0.6825 0.4041 0.4041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21207.72093708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44387125 PAW double counting = 18914.24739715 -18769.78773421 entropy T*S EENTRO = 0.04103670 eigenvalues EBANDS = -2136.62351719 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.20749007 eV energy without entropy = -383.24852678 energy(sigma->0) = -383.22116897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5820483E-02 (-0.7770120E-04) number of electron 184.0000026 magnetization augmentation part 6.1493491 magnetization Broyden mixing: rms(total) = 0.42244E-02 rms(broyden)= 0.41743E-02 rms(prec ) = 0.49857E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 6.4056 3.0333 2.3698 1.7509 1.2686 1.2686 1.0635 1.0635 0.9319 0.9319 0.7822 0.6944 0.6944 0.4042 0.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21209.34262012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44281085 PAW double counting = 18919.09535656 -18774.63435020 entropy T*S EENTRO = 0.04112781 eigenvalues EBANDS = -2135.00802877 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21331055 eV energy without entropy = -383.25443836 energy(sigma->0) = -383.22701982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6326860E-02 (-0.5383924E-04) number of electron 184.0000026 magnetization augmentation part 6.1491288 magnetization Broyden mixing: rms(total) = 0.25172E-02 rms(broyden)= 0.24930E-02 rms(prec ) = 0.29642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 6.7498 3.1244 2.2980 1.9054 1.0338 1.0338 1.2210 1.2210 1.0559 1.0559 0.6908 0.6908 0.7921 0.7921 0.4042 0.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21210.59121763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43701433 PAW double counting = 18923.95073189 -18779.48945288 entropy T*S EENTRO = 0.04106735 eigenvalues EBANDS = -2133.76017378 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.21963741 eV energy without entropy = -383.26070477 energy(sigma->0) = -383.23332653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.1783277E-02 (-0.7095664E-05) number of electron 184.0000026 magnetization augmentation part 6.1490994 magnetization Broyden mixing: rms(total) = 0.21756E-02 rms(broyden)= 0.21739E-02 rms(prec ) = 0.25645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5759 7.1669 3.5144 2.3521 2.3521 1.1720 1.1720 1.1582 1.1582 1.0072 1.0072 0.9253 0.7954 0.7954 0.7024 0.7024 0.4042 0.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21210.86739671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43537933 PAW double counting = 18923.80389536 -18779.34261382 entropy T*S EENTRO = 0.04097413 eigenvalues EBANDS = -2133.48405231 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22142069 eV energy without entropy = -383.26239483 energy(sigma->0) = -383.23507874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.2488423E-02 (-0.1308350E-04) number of electron 184.0000026 magnetization augmentation part 6.1491970 magnetization Broyden mixing: rms(total) = 0.41848E-02 rms(broyden)= 0.41808E-02 rms(prec ) = 0.46031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 7.6367 3.8410 2.4761 2.4761 1.5133 1.5133 1.0798 1.0798 1.1357 1.1357 0.9668 0.8517 0.8517 0.6900 0.6900 0.4042 0.4042 0.7267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.13377066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43046135 PAW double counting = 18925.80001612 -18781.33864758 entropy T*S EENTRO = 0.04096102 eigenvalues EBANDS = -2133.21532267 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22390911 eV energy without entropy = -383.26487013 energy(sigma->0) = -383.23756279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1370682E-02 (-0.7828555E-05) number of electron 184.0000026 magnetization augmentation part 6.1491982 magnetization Broyden mixing: rms(total) = 0.21123E-02 rms(broyden)= 0.21101E-02 rms(prec ) = 0.23203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6640 8.0261 4.3535 2.6320 2.6320 1.6226 1.1314 1.1314 1.3165 1.0682 1.0181 1.0181 0.9489 0.9489 0.4042 0.4042 0.6915 0.6915 0.7881 0.7881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.23266167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42792310 PAW double counting = 18925.00638917 -18780.54468503 entropy T*S EENTRO = 0.04080771 eigenvalues EBANDS = -2133.11544640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22527980 eV energy without entropy = -383.26608751 energy(sigma->0) = -383.23888237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5398037E-03 (-0.3974762E-05) number of electron 184.0000026 magnetization augmentation part 6.1491221 magnetization Broyden mixing: rms(total) = 0.76270E-03 rms(broyden)= 0.75204E-03 rms(prec ) = 0.82243E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6219 8.0041 4.5037 2.5571 2.5571 1.4573 1.4573 1.1156 1.1156 0.9811 0.9811 1.1243 1.0193 1.0193 0.4042 0.4042 0.6929 0.6929 0.8150 0.8150 0.7206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.28064859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42702861 PAW double counting = 18923.98219544 -18779.52062881 entropy T*S EENTRO = 0.04069870 eigenvalues EBANDS = -2133.06685826 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22581960 eV energy without entropy = -383.26651830 energy(sigma->0) = -383.23938583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5351159E-04 (-0.5119469E-06) number of electron 184.0000026 magnetization augmentation part 6.1490730 magnetization Broyden mixing: rms(total) = 0.60004E-03 rms(broyden)= 0.59848E-03 rms(prec ) = 0.68533E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6314 8.0472 4.6837 2.5679 2.5679 1.6578 1.6578 1.1967 1.1967 1.0992 1.0992 1.1161 0.9051 0.9051 0.9315 0.9315 0.4042 0.4042 0.6943 0.6943 0.7496 0.7496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.29084145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42733045 PAW double counting = 18924.41785218 -18779.95647990 entropy T*S EENTRO = 0.04068971 eigenvalues EBANDS = -2133.05681742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22587311 eV energy without entropy = -383.26656282 energy(sigma->0) = -383.23943635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2176789E-03 (-0.4962096E-06) number of electron 184.0000026 magnetization augmentation part 6.1490249 magnetization Broyden mixing: rms(total) = 0.10243E-02 rms(broyden)= 0.10230E-02 rms(prec ) = 0.11443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6892 8.4199 5.2653 2.7393 2.7393 2.0249 1.5386 1.5386 1.1121 1.1121 1.0161 1.0161 1.1476 1.0720 1.0720 0.4042 0.4042 0.6921 0.6921 0.8196 0.8196 0.8027 0.7143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.30753122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42717922 PAW double counting = 18924.21293227 -18779.75163230 entropy T*S EENTRO = 0.04065300 eigenvalues EBANDS = -2133.04008508 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22609079 eV energy without entropy = -383.26674379 energy(sigma->0) = -383.23964179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2058043E-03 (-0.7822455E-06) number of electron 184.0000026 magnetization augmentation part 6.1490306 magnetization Broyden mixing: rms(total) = 0.37632E-03 rms(broyden)= 0.37439E-03 rms(prec ) = 0.41847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6858 8.5160 5.6116 3.0163 2.4804 2.1817 1.4740 1.4740 1.2101 1.2101 1.0328 1.0328 0.4042 0.4042 1.0899 1.0899 1.0059 1.0059 0.6928 0.6928 0.8025 0.8025 0.8160 0.7273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.33724486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42719045 PAW double counting = 18923.79043153 -18779.32913448 entropy T*S EENTRO = 0.04062538 eigenvalues EBANDS = -2133.01055793 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22629659 eV energy without entropy = -383.26692198 energy(sigma->0) = -383.23983839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.4113266E-04 (-0.2885235E-06) number of electron 184.0000026 magnetization augmentation part 6.1490416 magnetization Broyden mixing: rms(total) = 0.23992E-03 rms(broyden)= 0.23947E-03 rms(prec ) = 0.27775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6657 8.5848 5.8073 3.0975 2.3476 2.3476 1.2557 1.2557 1.3377 1.3377 1.0741 1.0741 1.1580 1.1580 0.4042 0.4042 0.8841 0.8841 0.9608 0.9608 0.6928 0.6928 0.7719 0.7433 0.7433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.34178221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42715679 PAW double counting = 18923.87644144 -18779.41513704 entropy T*S EENTRO = 0.04059828 eigenvalues EBANDS = -2133.00600830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22633773 eV energy without entropy = -383.26693601 energy(sigma->0) = -383.23987049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.3444231E-04 (-0.1365828E-06) number of electron 184.0000026 magnetization augmentation part 6.1490497 magnetization Broyden mixing: rms(total) = 0.15603E-03 rms(broyden)= 0.15586E-03 rms(prec ) = 0.18736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6987 8.7824 5.9772 3.2327 2.4848 2.0404 2.0404 1.3277 1.3277 1.1956 1.1956 1.2278 1.2278 1.1118 1.1118 0.4042 0.4042 0.9077 0.9077 0.6923 0.6923 0.8493 0.8493 0.8779 0.8779 0.7202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.34846380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42718846 PAW double counting = 18923.92462768 -18779.46334017 entropy T*S EENTRO = 0.04058512 eigenvalues EBANDS = -2132.99936277 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22637217 eV energy without entropy = -383.26695729 energy(sigma->0) = -383.23990054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.3648845E-04 (-0.1484319E-06) number of electron 184.0000026 magnetization augmentation part 6.1490591 magnetization Broyden mixing: rms(total) = 0.10164E-03 rms(broyden)= 0.10105E-03 rms(prec ) = 0.11879E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 8.9126 6.6926 4.0870 2.6163 2.3135 2.3135 1.3667 1.3667 1.2984 1.2984 1.0999 1.0999 1.1241 1.1241 0.9599 0.9599 0.4042 0.4042 0.6925 0.6925 0.8890 0.8890 0.8388 0.8388 0.7846 0.7371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.35785205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42713590 PAW double counting = 18923.92961605 -18779.46831526 entropy T*S EENTRO = 0.04056505 eigenvalues EBANDS = -2132.98995165 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22640866 eV energy without entropy = -383.26697370 energy(sigma->0) = -383.23993034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1980228E-04 (-0.1198140E-06) number of electron 184.0000026 magnetization augmentation part 6.1490614 magnetization Broyden mixing: rms(total) = 0.10609E-03 rms(broyden)= 0.10596E-03 rms(prec ) = 0.11584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7782 8.9349 7.0320 4.2517 2.7377 2.4539 2.2238 1.6632 1.6632 1.1399 1.1399 1.2114 1.2114 0.4042 0.4042 0.9395 0.9395 1.0479 1.0479 1.0617 1.0617 0.6925 0.6925 0.8391 0.8391 0.8247 0.8247 0.7296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.36515925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42721353 PAW double counting = 18923.91039912 -18779.44910086 entropy T*S EENTRO = 0.04054002 eigenvalues EBANDS = -2132.98271433 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22642846 eV energy without entropy = -383.26696848 energy(sigma->0) = -383.23994180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5989777E-05 (-0.6300179E-07) number of electron 184.0000026 magnetization augmentation part 6.1490614 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14853.95068772 -Hartree energ DENC = -21211.36732704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42723385 PAW double counting = 18923.92671486 -18779.46541289 entropy T*S EENTRO = 0.04052618 eigenvalues EBANDS = -2132.98056272 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.22643445 eV energy without entropy = -383.26696063 energy(sigma->0) = -383.23994318 -------------------------------------------------------------------------------------------------------- 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 -57.5642 2 -57.4011 3 -57.9503 4 -57.6692 5 -57.5376 6 -58.0357 7 -93.0433 8 -93.5052 9 -93.0166 10 -92.7756 11 -92.7143 12 -93.2153 13 -93.5923 14 -93.1413 15 -92.7816 16 -92.8485 17 -79.3467 18 -79.6791 19 -80.4126 20 -80.2312 21 -79.5692 22 -79.8367 23 -80.5217 24 -80.3064 25 -71.9194 26 -72.1271 27 -72.2361 28 -71.9164 29 -72.3770 30 -72.2113 31 -41.6772 32 -41.5847 33 -43.3883 34 -41.1947 35 -41.1522 36 -41.2563 37 -41.7476 38 -41.7831 39 -41.7181 40 -44.7342 41 -44.6720 42 -39.7152 43 -39.6917 44 -39.7279 45 -39.7276 46 -39.6705 47 -39.7528 48 -42.8376 49 -42.8545 50 -42.9318 51 -43.0602 52 -41.7866 53 -41.6947 54 -43.5975 55 -41.4038 56 -41.4369 57 -41.5662 58 -41.8288 59 -41.8613 60 -41.8110 61 -44.8433 62 -44.7460 63 -39.9201 64 -39.8625 65 -39.8065 66 -39.8070 67 -39.7537 68 -39.8410 69 -43.0872 70 -43.0896 71 -42.9436 72 -42.9584 E-fermi : -5.0987 XC(G=0): -1.0242 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0807 2.00000 2 -24.9886 2.00000 3 -24.5281 2.00000 4 -24.4331 2.00000 5 -24.2027 2.00000 6 -24.0353 2.00000 7 -23.6917 2.00000 8 -23.5027 2.00000 9 -20.5794 2.00000 10 -20.5477 2.00000 11 -20.3466 2.00000 12 -20.2801 2.00000 13 -19.5484 2.00000 14 -19.4989 2.00000 15 -17.3149 2.00000 16 -17.2089 2.00000 17 -16.8395 2.00000 18 -16.6782 2.00000 19 -16.4449 2.00000 20 -16.2519 2.00000 21 -13.7393 2.00000 22 -13.5707 2.00000 23 -13.3913 2.00000 24 -13.1996 2.00000 25 -12.7875 2.00000 26 -12.7695 2.00000 27 -12.5804 2.00000 28 -12.4931 2.00000 29 -12.2856 2.00000 30 -12.1182 2.00000 31 -11.7401 2.00000 32 -11.6349 2.00000 33 -11.4890 2.00000 34 -11.4126 2.00000 35 -11.3503 2.00000 36 -11.2482 2.00000 37 -10.5925 2.00000 38 -10.4843 2.00000 39 -10.2617 2.00000 40 -10.1546 2.00000 41 -10.0363 2.00000 42 -9.9044 2.00000 43 -9.8719 2.00000 44 -9.7655 2.00000 45 -9.6907 2.00000 46 -9.6485 2.00000 47 -9.5681 2.00000 48 -9.5286 2.00000 49 -9.4265 2.00000 50 -9.3883 2.00000 51 -9.2898 2.00000 52 -9.2561 2.00000 53 -9.1687 2.00000 54 -9.0742 2.00000 55 -9.0425 2.00000 56 -8.8972 2.00000 57 -8.8353 2.00000 58 -8.6820 2.00000 59 -8.6667 2.00000 60 -8.6046 2.00000 61 -8.4640 2.00000 62 -8.4316 2.00000 63 -8.2152 2.00000 64 -8.1463 2.00000 65 -8.1201 2.00000 66 -8.0450 2.00000 67 -7.9234 2.00000 68 -7.8986 2.00000 69 -7.8751 2.00000 70 -7.7731 2.00000 71 -7.5484 2.00000 72 -7.4566 2.00000 73 -7.4322 2.00000 74 -7.3293 2.00000 75 -7.2187 2.00000 76 -7.1136 2.00000 77 -7.0251 2.00000 78 -7.0147 2.00000 79 -6.8963 2.00000 80 -6.8214 2.00000 81 -6.7945 2.00000 82 -6.7348 2.00000 83 -6.7062 2.00000 84 -6.5388 2.00000 85 -6.1204 2.00000 86 -6.0697 2.00000 87 -5.9207 2.00000 88 -5.8458 2.00000 89 -5.5289 2.00953 90 -5.3140 2.06268 91 -5.2761 2.01814 92 -5.2359 1.90965 93 -0.8407 -0.00000 94 -0.7497 -0.00000 95 -0.4027 -0.00000 96 -0.2803 -0.00000 97 -0.1855 -0.00000 98 -0.1150 -0.00000 99 -0.0348 -0.00000 100 0.0089 -0.00000 101 0.1643 -0.00000 102 0.2475 0.00000 103 0.2872 0.00000 104 0.3548 0.00000 105 0.3883 0.00000 106 0.4105 0.00000 107 0.5219 0.00000 108 0.5443 0.00000 109 0.5808 0.00000 110 0.6310 0.00000 111 0.6652 0.00000 112 0.6819 0.00000 113 0.6871 0.00000 114 0.7167 0.00000 115 0.7555 0.00000 116 0.7924 0.00000 117 0.8126 0.00000 118 0.8292 0.00000 119 0.8475 0.00000 120 0.8701 0.00000 121 0.9147 0.00000 122 0.9251 0.00000 123 0.9529 0.00000 124 1.0604 0.00000 125 1.0794 0.00000 126 1.0847 0.00000 127 1.1013 0.00000 128 1.1273 0.00000 129 1.1580 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 10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004 13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005 0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002 -0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009 -0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003 0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637 total augmentation occupancy for first ion, spin component: 1 7.238 -3.064 0.102 0.203 -0.040 0.015 0.032 -0.007 -3.064 1.325 -0.077 -0.160 0.038 -0.008 -0.018 0.004 0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005 0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002 -0.040 0.038 -0.004 0.001 1.598 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.007 0.004 0.005 -0.002 0.124 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 4950.68251 4286.96470 5616.29066 690.16038 -458.18008 1320.66736 Hartree 6909.91615 6428.73821 7872.71189 588.07553 -385.89130 1261.83016 E(xc) -723.88108 -724.31008 -724.05528 0.27766 -0.29142 0.02983 Local -13851.71643-12705.40381-15456.19095 -1270.64993 821.87894 -2584.24107 n-local -65.42580 -63.02625 -64.70051 -0.20090 -0.41257 -1.50100 augment 10.95430 10.21155 10.07208 -0.34090 1.48203 -0.02259 Kinetic 2747.17616 2743.01381 2722.61011 -6.92223 21.51165 4.70351 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.5314531 -11.0491274 -10.4992650 0.3996172 0.0972511 1.4662041 in kB -1.6967865 -1.9669624 -1.8690760 0.0711397 0.0173126 0.2610132 external PRESSURE = -1.8442750 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 ----------------------------------------------------------------------------------------------- 0.101E+03 -.308E+02 -.106E+03 -.996E+02 0.295E+02 0.103E+03 -.118E+01 0.138E+01 0.329E+01 -.106E-03 -.228E-04 -.351E-04 0.598E+02 0.183E+03 0.281E+02 -.595E+02 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-.299E+02 -.576E+02 -.559E+02 0.312E+02 0.645E+02 0.576E+02 -.133E+01 -.689E+01 -.167E+01 0.164E-04 -.583E-04 0.415E-04 -.770E+02 0.577E+02 -.452E+02 0.827E+02 -.618E+02 0.467E+02 -.569E+01 0.416E+01 -.147E+01 -.192E-04 0.324E-04 0.402E-04 -.711E+02 0.122E+02 0.651E+02 0.763E+02 -.106E+02 -.699E+02 -.515E+01 -.153E+01 0.477E+01 0.119E-03 0.942E-04 -.408E-04 -.359E+02 0.838E+02 -.329E+02 0.378E+02 -.891E+02 0.371E+02 -.195E+01 0.538E+01 -.430E+01 0.438E-04 -.345E-04 0.173E-03 ----------------------------------------------------------------------------------------------- 0.399E+02 -.593E+02 -.322E+02 -.853E-13 0.441E-12 -.568E-13 -.399E+02 0.592E+02 0.322E+02 0.219E-02 -.101E-02 0.506E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46225 10.53599 4.89833 -0.007275 0.006134 -0.001352 8.02122 7.93273 4.16542 -0.002065 0.006662 0.000124 4.11527 9.11194 3.41706 -0.008010 0.000202 -0.001764 19.34365 12.78009 7.29226 0.009230 -0.016384 -0.018789 16.44588 11.62616 7.30865 0.320467 -0.051098 0.298743 17.84538 15.52184 7.28996 0.004582 0.011081 -0.003284 8.08049 9.79669 4.27057 0.000080 0.000545 0.009480 5.06107 10.70650 3.68378 0.000937 -0.008019 -0.009673 10.82378 10.78024 5.41156 0.019457 -0.003615 0.010905 13.49962 9.49161 5.42361 -0.186880 0.008118 -0.113361 11.25459 8.43837 7.27808 -0.032169 0.038306 0.040685 18.15888 11.50327 6.57323 0.036089 0.013219 0.091224 19.27261 14.51281 6.61923 0.023520 0.008567 0.006893 19.06825 8.45094 6.51893 -0.032834 -0.045665 -0.038785 17.12146 6.42312 5.46305 0.057199 -0.109050 -0.032330 16.96856 7.34119 8.38856 -0.151087 -0.022109 -0.223136 8.45920 10.46097 2.80448 -0.015163 -0.015884 -0.007812 9.27880 10.20204 5.33586 0.007678 0.011657 -0.011156 5.79617 11.22235 2.26922 0.000569 0.013513 -0.000039 4.00071 11.92986 4.08621 -0.004409 -0.021621 0.010588 18.09091 11.66885 4.92854 -0.043560 -0.014488 -0.021154 18.74944 10.00809 6.93729 0.000910 0.043809 0.010588 19.14300 14.29817 4.96247 0.015379 -0.014851 -0.010666 20.70202 15.33995 6.85439 -0.027903 -0.004113 0.000848 11.86616 9.52210 6.03609 0.044299 0.004729 -0.009098 10.38120 9.19504 8.55918 0.007934 -0.016749 -0.005937 14.15878 11.08629 5.51640 -0.492729 -0.123082 -0.276595 17.70816 7.40701 6.79065 0.035656 0.056810 0.133221 18.02436 7.71618 9.69249 0.093548 0.021819 0.049277 18.17300 5.16918 4.90414 -0.039330 0.023107 0.001110 6.11369 9.96414 5.77594 0.003082 0.001018 -0.009004 6.69666 11.55277 5.26137 0.006576 -0.000932 -0.006061 7.69172 10.86069 2.34336 0.006734 -0.000237 -0.004072 7.86655 7.47406 5.15374 0.000995 -0.004309 -0.006444 8.97300 7.55329 3.76345 -0.000006 -0.007956 0.005984 7.21794 7.59081 3.49473 0.001871 0.001351 0.006427 3.31960 9.23516 2.66634 -0.001006 0.004909 -0.001042 3.64928 8.75664 4.34962 -0.002743 0.001719 0.002897 4.78750 8.31597 3.06267 0.000449 -0.001664 0.000279 5.24185 11.68459 1.62060 -0.000153 -0.002066 0.007100 3.14940 11.68231 4.47783 0.004778 -0.002881 0.001273 11.31574 11.18001 4.06254 -0.006041 0.002406 0.015726 10.78984 11.95796 6.32793 0.000272 -0.008217 -0.008615 14.21992 8.44302 6.21285 0.014419 0.025348 -0.001945 13.56262 9.14510 3.97132 0.015385 -0.010492 0.015958 10.31003 7.45497 6.67421 0.003979 -0.000462 -0.001718 12.43861 7.75368 7.86785 0.008044 -0.005250 -0.006686 9.43250 9.52424 8.39518 0.005127 0.000567 -0.000985 10.86192 9.80233 9.21967 -0.014021 -0.004810 -0.013641 14.84453 11.38457 4.82547 0.007412 0.024943 0.001305 14.33328 11.52876 6.41583 -0.317360 0.049298 -0.254166 19.21946 12.81089 8.38839 -0.000066 -0.001139 -0.001792 20.36547 12.40359 7.10535 0.001904 0.014492 0.000448 18.45988 12.51610 4.60150 0.009359 0.019127 -0.008916 16.45130 11.42666 8.39085 0.054105 0.043552 0.033900 15.78346 10.88725 6.83200 0.508688 -0.023077 0.225914 16.01325 12.62564 7.14640 0.028183 0.033530 0.016928 17.82300 16.53062 6.84939 -0.003078 -0.002594 -0.001177 17.90732 15.63233 8.38392 -0.001617 0.001082 0.005094 16.88353 15.03848 7.06196 -0.005163 0.004448 0.001837 19.38456 15.04567 4.39317 0.003217 0.004476 -0.006315 20.71189 16.04096 7.52363 -0.000064 0.000520 -0.002042 19.41463 8.34961 5.06797 0.003061 0.007359 0.004099 20.24356 8.04322 7.34069 0.009378 0.007580 0.015188 15.86838 5.78239 5.95641 0.003257 0.013620 0.003778 16.87679 7.28009 4.26939 -0.003889 0.012441 -0.000127 15.85289 8.32899 8.48094 0.018866 -0.007567 0.041579 16.45188 5.95316 8.56384 0.011464 -0.005261 0.025677 18.22195 8.68801 9.91694 -0.005179 0.011506 0.015908 18.83478 7.13401 9.88883 0.016866 -0.010593 0.020789 18.91160 5.39016 4.24043 -0.008516 0.003107 0.001369 18.45969 4.41361 5.52290 -0.012688 0.009558 -0.013464 ----------------------------------------------------------------------------------- total drift: 0.001771 -0.039025 -0.026751 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.2264344504 eV energy without entropy= -383.2669606280 energy(sigma->0) = -383.23994318 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.493 0.013 2.177 5 0.674 1.510 0.017 2.202 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.266 1.903 10 0.678 0.984 0.238 1.900 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.336 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.980 0.236 1.895 16 0.680 0.980 0.236 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.978 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.174 26 0.963 2.235 0.014 3.212 27 0.965 2.239 0.014 3.219 28 0.974 2.196 0.006 3.176 29 0.963 2.238 0.014 3.215 30 0.963 2.234 0.014 3.211 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 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 0.164 37 0.161 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 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.165 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.153 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.78 3.03 91.91 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. 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): 714.540 User time (sec): 644.620 System time (sec): 69.920 Elapsed time (sec): 716.462 Maximum memory used (kb): 1304788. Average memory used (kb): N/A Minor page faults: 374081 Major page faults: 0 Voluntary context switches: 12487