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 00:07:29 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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 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- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.490- 55 1.09 56 1.09 57 1.10 12 1.85 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 1.67 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 0.449 0.474 0.361- 45 1.48 44 1.50 27 1.73 25 1.73 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.575 0.439- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.642 0.726 0.441- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.565 0.367 0.558- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.310 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.67 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.584 0.328- 54 0.98 12 1.66 22 0.625 0.500 0.462- 12 1.64 14 1.65 23 0.638 0.715 0.330- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.66 25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.470 0.554 0.365- 51 1.02 50 1.02 10 1.73 28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.73 30 0.606 0.258 0.327- 72 1.01 71 1.02 15 1.72 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 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 0.423 0.414- 10 1.50 45 0.452 0.457 0.265- 10 1.48 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 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 0.476 0.577 0.424- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.561- 5 1.09 56 0.529 0.544 0.458- 5 1.09 57 0.534 0.631 0.477- 5 1.10 58 0.594 0.827 0.456- 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 0.501- 24 0.97 63 0.647 0.418 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 0.562 0.364 0.284- 15 1.49 67 0.528 0.417 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.435 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 30 1.01 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.215535540 0.526809570 0.326746980 0.267530380 0.396653250 0.277950580 0.137295120 0.455550420 0.228024060 0.644745760 0.639048610 0.485807930 0.549658440 0.581940110 0.489534360 0.594713840 0.776156380 0.485753090 0.269476040 0.489820010 0.285005770 0.168847650 0.535235380 0.245719110 0.360996390 0.539007420 0.361066620 0.449219310 0.473917620 0.360607640 0.375235140 0.422020680 0.485749030 0.605610160 0.575337780 0.438573500 0.642324870 0.725649020 0.441040260 0.635411750 0.422502590 0.434371310 0.570726800 0.320886500 0.364007540 0.565214920 0.367112910 0.558414590 0.282056580 0.522838880 0.187155090 0.309520120 0.510185150 0.355862990 0.193376630 0.561192270 0.151566770 0.133521230 0.596284860 0.272746600 0.602611390 0.583501490 0.328435000 0.624906600 0.500498690 0.462247720 0.638065550 0.714846090 0.330485350 0.689820940 0.767057180 0.456757070 0.395617650 0.476074310 0.402758750 0.346146580 0.459684830 0.570893960 0.469777600 0.554473470 0.364547270 0.590198510 0.370442000 0.452745080 0.600636820 0.385784960 0.645582900 0.605602960 0.258398450 0.326567740 0.203947890 0.498183700 0.385210650 0.223407600 0.577620170 0.350923490 0.256553140 0.543024510 0.156382240 0.262368710 0.373631580 0.343753640 0.299239360 0.377570220 0.251211300 0.240749820 0.379528930 0.233286560 0.110786190 0.461776890 0.177968370 0.121772390 0.437826160 0.290240710 0.159721400 0.415762970 0.204423330 0.174853100 0.584211150 0.108316040 0.105112710 0.584034850 0.298817840 0.377307500 0.558993190 0.271252030 0.359818950 0.597805910 0.422032970 0.474158410 0.422537240 0.414206040 0.452281720 0.456990890 0.264839600 0.343850830 0.372765880 0.445177340 0.414780490 0.387652210 0.524658040 0.314592150 0.476178400 0.559903600 0.362145540 0.490069630 0.614775630 0.494586890 0.569040100 0.322345590 0.475721320 0.576589710 0.424363360 0.640508540 0.640553560 0.558887350 0.678767090 0.620332030 0.473444040 0.615174500 0.625827360 0.306536860 0.548649040 0.571651020 0.560877850 0.528994870 0.543857260 0.457893880 0.534041490 0.630996390 0.476641840 0.593934090 0.826574640 0.456352230 0.596753800 0.781658570 0.558721570 0.562626140 0.752007610 0.470586050 0.646018000 0.752317080 0.292585700 0.690248820 0.802080800 0.501310050 0.647006440 0.417556170 0.337586400 0.674658940 0.402276480 0.489208040 0.528842650 0.289248010 0.396881580 0.562410770 0.364066100 0.284488700 0.528273520 0.416505540 0.565576010 0.548265490 0.297571650 0.570867020 0.607258530 0.434554780 0.661045120 0.627831400 0.356629600 0.659233620 0.630163740 0.269562380 0.282473370 0.615092650 0.220770760 0.367797810 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) 0.21553554 0.52680957 0.32674698 0.26753038 0.39665325 0.27795058 0.13729512 0.45555042 0.22802406 0.64474576 0.63904861 0.48580793 0.54965844 0.58194011 0.48953436 0.59471384 0.77615638 0.48575309 0.26947604 0.48982001 0.28500577 0.16884765 0.53523538 0.24571911 0.36099639 0.53900742 0.36106662 0.44921931 0.47391762 0.36060764 0.37523514 0.42202068 0.48574903 0.60561016 0.57533778 0.43857350 0.64232487 0.72564902 0.44104026 0.63541175 0.42250259 0.43437131 0.57072680 0.32088650 0.36400754 0.56521492 0.36711291 0.55841459 0.28205658 0.52283888 0.18715509 0.30952012 0.51018515 0.35586299 0.19337663 0.56119227 0.15156677 0.13352123 0.59628486 0.27274660 0.60261139 0.58350149 0.32843500 0.62490660 0.50049869 0.46224772 0.63806555 0.71484609 0.33048535 0.68982094 0.76705718 0.45675707 0.39561765 0.47607431 0.40275875 0.34614658 0.45968483 0.57089396 0.46977760 0.55447347 0.36454727 0.59019851 0.37044200 0.45274508 0.60063682 0.38578496 0.64558290 0.60560296 0.25839845 0.32656774 0.20394789 0.49818370 0.38521065 0.22340760 0.57762017 0.35092349 0.25655314 0.54302451 0.15638224 0.26236871 0.37363158 0.34375364 0.29923936 0.37757022 0.25121130 0.24074982 0.37952893 0.23328656 0.11078619 0.46177689 0.17796837 0.12177239 0.43782616 0.29024071 0.15972140 0.41576297 0.20442333 0.17485310 0.58421115 0.10831604 0.10511271 0.58403485 0.29881784 0.37730750 0.55899319 0.27125203 0.35981895 0.59780591 0.42203297 0.47415841 0.42253724 0.41420604 0.45228172 0.45699089 0.26483960 0.34385083 0.37276588 0.44517734 0.41478049 0.38765221 0.52465804 0.31459215 0.47617840 0.55990360 0.36214554 0.49006963 0.61477563 0.49458689 0.56904010 0.32234559 0.47572132 0.57658971 0.42436336 0.64050854 0.64055356 0.55888735 0.67876709 0.62033203 0.47344404 0.61517450 0.62582736 0.30653686 0.54864904 0.57165102 0.56087785 0.52899487 0.54385726 0.45789388 0.53404149 0.63099639 0.47664184 0.59393409 0.82657464 0.45635223 0.59675380 0.78165857 0.55872157 0.56262614 0.75200761 0.47058605 0.64601800 0.75231708 0.29258570 0.69024882 0.80208080 0.50131005 0.64700644 0.41755617 0.33758640 0.67465894 0.40227648 0.48920804 0.52884265 0.28924801 0.39688158 0.56241077 0.36406610 0.28448870 0.52827352 0.41650554 0.56557601 0.54826549 0.29757165 0.57086702 0.60725853 0.43455478 0.66104512 0.62783140 0.35662960 0.65923362 0.63016374 0.26956238 0.28247337 0.61509265 0.22077076 0.36779781 position of ions in cartesian coordinates (Angst): 6.46606620 10.53619140 4.90120470 8.02591140 7.93306500 4.16925870 4.11885360 9.11100840 3.42036090 19.34237280 12.78097220 7.28711895 16.48975320 11.63880220 7.34301540 17.84141520 15.52312760 7.28629635 8.08428120 9.79640020 4.27508655 5.06542950 10.70470760 3.68578665 10.82989170 10.78014840 5.41599930 13.47657930 9.47835240 5.40911460 11.25705420 8.44041360 7.28623545 18.16830480 11.50675560 6.57860250 19.26974610 14.51298040 6.61560390 19.06235250 8.45005180 6.51556965 17.12180400 6.41773000 5.46011310 16.95644760 7.34225820 8.37621885 8.46169740 10.45677760 2.80732635 9.28560360 10.20370300 5.33794485 5.80129890 11.22384540 2.27350155 4.00563690 11.92569720 4.09119900 18.07834170 11.67002980 4.92652500 18.74719800 10.00997380 6.93371580 19.14196650 14.29692180 4.95728025 20.69462820 15.34114360 6.85135605 11.86852950 9.52148620 6.04138125 10.38439740 9.19369660 8.56340940 14.09332800 11.08946940 5.46820905 17.70595530 7.40884000 6.79117620 18.01910460 7.71569920 9.68374350 18.16808880 5.16796900 4.89851610 6.11843670 9.96367400 5.77815975 6.70222800 11.55240340 5.26385235 7.69659420 10.86049020 2.34573360 7.87106130 7.47263160 5.15630460 8.97718080 7.55140440 3.76816950 7.22249460 7.59057860 3.49929840 3.32358570 9.23553780 2.66952555 3.65317170 8.75652320 4.35361065 4.79164200 8.31525940 3.06634995 5.24559300 11.68422300 1.62474060 3.15338130 11.68069700 4.48226760 11.31922500 11.17986380 4.06878045 10.79456850 11.95611820 6.33049455 14.22475230 8.45074480 6.21309060 13.56845160 9.13981780 3.97259400 10.31552490 7.45531760 6.67766010 12.44341470 7.75304420 7.86987060 9.43776450 9.52356800 8.39855400 10.86436620 9.80139260 9.22163445 14.83760670 11.38080200 4.83518385 14.27163960 11.53179420 6.36545040 19.21525620 12.81107120 8.38331025 20.36301270 12.40664060 7.10166060 18.45523500 12.51654720 4.59805290 16.45947120 11.43302040 8.41316775 15.86984610 10.87714520 6.86840820 16.02124470 12.61992780 7.14962760 17.81802270 16.53149280 6.84528345 17.90261400 15.63317140 8.38082355 16.87878420 15.04015220 7.05879075 19.38054000 15.04634160 4.38878550 20.70746460 16.04161600 7.51965075 19.41019320 8.35112340 5.06379600 20.23976820 8.04552960 7.33812060 15.86527950 5.78496020 5.95322370 16.87232310 7.28132200 4.26733050 15.84820560 8.33011080 8.48364015 16.44796470 5.95143300 8.56300530 18.21775590 8.69109560 9.91567680 18.83494200 7.13259200 9.88850430 18.90491220 5.39124760 4.23710055 18.45277950 4.41541520 5.51696715 -------------------------------------------------------------------------------------------------------- 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 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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 2395 Maximum index for augmentation-charges 1422 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1451681E+04 (-0.4422934E+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 = 14861.92836009 -Hartree energ DENC = -20376.97779317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30762500 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00305447 eigenvalues EBANDS = -1103.42438296 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.68070668 eV energy without entropy = 1451.68376115 energy(sigma->0) = 1451.68172484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223734E+04 (-0.1147622E+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 = 14861.92836009 -Hartree energ DENC = -20376.97779317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30762500 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05466158 eigenvalues EBANDS = -2327.21615765 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.94664804 eV energy without entropy = 227.89198646 energy(sigma->0) = 227.92842751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5933593E+03 (-0.5900503E+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 = 14861.92836009 -Hartree energ DENC = -20376.97779317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30762500 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03392340 eigenvalues EBANDS = -2920.55474618 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.41267867 eV energy without entropy = -365.44660207 energy(sigma->0) = -365.42398647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6783891E+02 (-0.6758631E+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 = 14861.92836009 -Hartree energ DENC = -20376.97779317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30762500 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03986972 eigenvalues EBANDS = -2988.39960601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.25159218 eV energy without entropy = -433.29146190 energy(sigma->0) = -433.26488209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483188E+01 (-0.1480737E+01) number of electron 184.0000034 magnetization augmentation part 8.2883440 magnetization Broyden mixing: rms(total) = 0.42691E+01 rms(broyden)= 0.42667E+01 rms(prec ) = 0.44289E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -20376.97779317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30762500 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04025199 eigenvalues EBANDS = -2989.88317587 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.73477977 eV energy without entropy = -434.77503177 energy(sigma->0) = -434.74819711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4589270E+02 (-0.1484619E+02) number of electron 184.0000018 magnetization augmentation part 6.3905134 magnetization Broyden mixing: rms(total) = 0.20839E+01 rms(broyden)= 0.20832E+01 rms(prec ) = 0.21223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1512 1.1512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -20805.60871568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.56832892 PAW double counting = 10141.74974829 -9996.26866946 entropy T*S EENTRO = 0.05387226 eigenvalues EBANDS = -2535.50670972 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.84207970 eV energy without entropy = -388.89595196 energy(sigma->0) = -388.86003712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3448011E+01 (-0.1331615E+01) number of electron 184.0000018 magnetization augmentation part 6.1017368 magnetization Broyden mixing: rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.10666E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 1.2872 1.2872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -20948.67033321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.73500185 PAW double counting = 15059.54977837 -14914.79202881 entropy T*S EENTRO = 0.03884988 eigenvalues EBANDS = -2396.42540224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.39406848 eV energy without entropy = -385.43291836 energy(sigma->0) = -385.40701844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1448354E+01 (-0.2178179E+00) number of electron 184.0000019 magnetization augmentation part 6.1944534 magnetization Broyden mixing: rms(total) = 0.43741E+00 rms(broyden)= 0.43733E+00 rms(prec ) = 0.45730E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 2.2336 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21022.54134975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.72477020 PAW double counting = 17300.69199050 -17156.15154707 entropy T*S EENTRO = 0.04335102 eigenvalues EBANDS = -2324.88299468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94571409 eV energy without entropy = -383.98906511 energy(sigma->0) = -383.96016443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5443677E+00 (-0.1563437E+00) number of electron 184.0000019 magnetization augmentation part 6.1745013 magnetization Broyden mixing: rms(total) = 0.13603E+00 rms(broyden)= 0.13584E+00 rms(prec ) = 0.15474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3079 2.3078 1.0466 1.0466 0.8306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21103.92043107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.73520678 PAW double counting = 18945.69387191 -18801.44896882 entropy T*S EENTRO = 0.04001933 eigenvalues EBANDS = -2246.67111022 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40134640 eV energy without entropy = -383.44136573 energy(sigma->0) = -383.41468618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.6644556E-01 (-0.4129462E-01) number of electron 184.0000020 magnetization augmentation part 6.1576088 magnetization Broyden mixing: rms(total) = 0.10669E+00 rms(broyden)= 0.10652E+00 rms(prec ) = 0.12285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 2.2861 1.1848 0.8544 0.8544 0.6941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21123.56178477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35694068 PAW double counting = 19081.52738765 -18937.27185913 entropy T*S EENTRO = 0.03731456 eigenvalues EBANDS = -2227.59296553 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.33490084 eV energy without entropy = -383.37221541 energy(sigma->0) = -383.34733903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2922824E-01 (-0.7545451E-02) number of electron 184.0000019 magnetization augmentation part 6.1583820 magnetization Broyden mixing: rms(total) = 0.69186E-01 rms(broyden)= 0.69073E-01 rms(prec ) = 0.85825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1663 2.2843 1.3053 1.0151 1.0151 0.9027 0.4751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21132.21499735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.49219169 PAW double counting = 19075.96157757 -18931.67079074 entropy T*S EENTRO = 0.04423268 eigenvalues EBANDS = -2219.08795214 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30567260 eV energy without entropy = -383.34990528 energy(sigma->0) = -383.32041683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2205549E-01 (-0.3914031E-02) number of electron 184.0000019 magnetization augmentation part 6.1572997 magnetization Broyden mixing: rms(total) = 0.65923E-01 rms(broyden)= 0.65795E-01 rms(prec ) = 0.80625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 2.0770 2.0770 1.1090 1.1090 0.7464 0.6796 0.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21145.58418651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.74174815 PAW double counting = 19084.62292268 -18940.29179925 entropy T*S EENTRO = 0.04930631 eigenvalues EBANDS = -2205.99167417 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28361711 eV energy without entropy = -383.33292342 energy(sigma->0) = -383.30005254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) : 0.2077186E-01 (-0.6897568E-02) number of electron 184.0000019 magnetization augmentation part 6.1559776 magnetization Broyden mixing: rms(total) = 0.47978E-01 rms(broyden)= 0.47793E-01 rms(prec ) = 0.60270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 2.2316 2.2316 1.1096 1.1096 0.8090 0.8090 0.5854 0.3190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21162.32513037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00546478 PAW double counting = 19063.26947553 -18918.88880645 entropy T*S EENTRO = 0.05137240 eigenvalues EBANDS = -2189.54528684 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26284525 eV energy without entropy = -383.31421765 energy(sigma->0) = -383.27996938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.5130678E-02 (-0.1733575E-02) number of electron 184.0000019 magnetization augmentation part 6.1532178 magnetization Broyden mixing: rms(total) = 0.44632E-01 rms(broyden)= 0.44552E-01 rms(prec ) = 0.53342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 2.3737 2.3737 1.0677 1.0677 1.0234 1.0234 0.5200 0.5200 0.3289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21172.45756134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16872357 PAW double counting = 19057.25400597 -18912.85758568 entropy T*S EENTRO = 0.04888302 eigenvalues EBANDS = -2179.58424580 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25771457 eV energy without entropy = -383.30659760 energy(sigma->0) = -383.27400891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 390 total energy-change (2. order) :-0.1931670E-02 (-0.2229319E-02) number of electron 184.0000019 magnetization augmentation part 6.1511971 magnetization Broyden mixing: rms(total) = 0.43665E-01 rms(broyden)= 0.43534E-01 rms(prec ) = 0.52734E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1667 2.6142 2.6142 1.1238 1.1238 1.0456 1.0456 0.6984 0.6984 0.4077 0.2950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21179.91079737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26225851 PAW double counting = 19040.50320200 -18896.09444227 entropy T*S EENTRO = 0.05213524 eigenvalues EBANDS = -2172.24206804 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25964624 eV energy without entropy = -383.31178148 energy(sigma->0) = -383.27702466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1031303E-02 (-0.2899776E-02) number of electron 184.0000019 magnetization augmentation part 6.1503547 magnetization Broyden mixing: rms(total) = 0.29261E-01 rms(broyden)= 0.29129E-01 rms(prec ) = 0.34823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1904 3.3269 2.5220 1.1756 1.1756 1.0257 0.9439 0.9439 0.6405 0.6405 0.4045 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21191.90415650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41350083 PAW double counting = 19022.66059527 -18878.23444566 entropy T*S EENTRO = 0.05152947 eigenvalues EBANDS = -2160.41776665 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26067755 eV energy without entropy = -383.31220702 energy(sigma->0) = -383.27785404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3187504E-02 (-0.1065491E-02) number of electron 184.0000019 magnetization augmentation part 6.1493693 magnetization Broyden mixing: rms(total) = 0.23460E-01 rms(broyden)= 0.23349E-01 rms(prec ) = 0.28089E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1752 3.4090 2.4728 0.9857 0.9857 1.2159 1.2159 1.1489 0.8506 0.5587 0.5587 0.4008 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21199.64715440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49948175 PAW double counting = 19011.48280540 -18867.04648244 entropy T*S EENTRO = 0.04907578 eigenvalues EBANDS = -2152.77165683 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26386505 eV energy without entropy = -383.31294083 energy(sigma->0) = -383.28022364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7801361E-02 (-0.4356428E-03) number of electron 184.0000019 magnetization augmentation part 6.1500780 magnetization Broyden mixing: rms(total) = 0.18828E-01 rms(broyden)= 0.18748E-01 rms(prec ) = 0.22118E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2295 3.9529 2.4651 1.3776 1.3776 1.1156 1.1156 0.9989 0.9989 0.7674 0.5634 0.5634 0.3882 0.2991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21204.04227610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.52956953 PAW double counting = 19011.62743370 -18867.19220949 entropy T*S EENTRO = 0.05042964 eigenvalues EBANDS = -2148.41467939 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27166641 eV energy without entropy = -383.32209605 energy(sigma->0) = -383.28847629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1075168E-01 (-0.2067448E-03) number of electron 184.0000019 magnetization augmentation part 6.1497206 magnetization Broyden mixing: rms(total) = 0.75460E-02 rms(broyden)= 0.75252E-02 rms(prec ) = 0.95205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 5.2962 2.5407 2.3732 1.1801 1.1378 1.1378 0.9485 0.9485 0.8777 0.7711 0.5539 0.5539 0.3909 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21211.57294531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56753718 PAW double counting = 19004.08170591 -18859.64178276 entropy T*S EENTRO = 0.04980791 eigenvalues EBANDS = -2140.93680672 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28241809 eV energy without entropy = -383.33222600 energy(sigma->0) = -383.29902073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7641400E-02 (-0.1463172E-03) number of electron 184.0000019 magnetization augmentation part 6.1495965 magnetization Broyden mixing: rms(total) = 0.63044E-02 rms(broyden)= 0.62920E-02 rms(prec ) = 0.73714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 5.6717 2.4853 2.4853 1.1472 1.1370 1.1370 0.9291 0.9291 0.9224 0.9224 0.7297 0.5567 0.5567 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21215.97715504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58600813 PAW double counting = 19000.62369617 -18856.18266672 entropy T*S EENTRO = 0.05010475 eigenvalues EBANDS = -2136.56011248 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29005949 eV energy without entropy = -383.34016425 energy(sigma->0) = -383.30676108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3891213E-02 (-0.4628972E-04) number of electron 184.0000019 magnetization augmentation part 6.1495164 magnetization Broyden mixing: rms(total) = 0.39013E-02 rms(broyden)= 0.38910E-02 rms(prec ) = 0.47469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 6.0084 2.6614 2.5761 1.2807 1.2807 0.9533 0.9533 1.0911 1.0503 1.0503 0.7617 0.7617 0.5583 0.5583 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21216.73069643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58354530 PAW double counting = 19002.19941831 -18857.75836025 entropy T*S EENTRO = 0.04987905 eigenvalues EBANDS = -2135.80780237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29395071 eV energy without entropy = -383.34382976 energy(sigma->0) = -383.31057706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.5032596E-02 (-0.2164070E-04) number of electron 184.0000019 magnetization augmentation part 6.1491957 magnetization Broyden mixing: rms(total) = 0.25421E-02 rms(broyden)= 0.25410E-02 rms(prec ) = 0.32215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 6.7252 3.1723 2.3385 1.8664 1.3014 1.3014 0.9451 0.9451 0.9176 0.9176 0.8861 0.8861 0.7477 0.5588 0.5588 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21217.58403088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.58006264 PAW double counting = 19008.16474446 -18863.72434794 entropy T*S EENTRO = 0.04989443 eigenvalues EBANDS = -2134.95537170 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29898330 eV energy without entropy = -383.34887773 energy(sigma->0) = -383.31561478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4217035E-02 (-0.2301188E-04) number of electron 184.0000019 magnetization augmentation part 6.1491608 magnetization Broyden mixing: rms(total) = 0.20436E-02 rms(broyden)= 0.20375E-02 rms(prec ) = 0.24105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 7.1721 3.5093 2.3326 2.3326 1.1953 1.1953 1.1448 1.1448 0.9494 0.9494 1.0623 0.7889 0.7889 0.7435 0.5592 0.5592 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.16716198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.57019672 PAW double counting = 19009.80982261 -18865.36837637 entropy T*S EENTRO = 0.04972610 eigenvalues EBANDS = -2134.36747311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30320034 eV energy without entropy = -383.35292644 energy(sigma->0) = -383.31977570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2080187E-02 (-0.9423806E-05) number of electron 184.0000019 magnetization augmentation part 6.1492426 magnetization Broyden mixing: rms(total) = 0.12123E-02 rms(broyden)= 0.12070E-02 rms(prec ) = 0.14437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5401 7.4635 3.8566 2.4041 2.4041 1.3380 1.3380 0.9418 0.9418 1.1538 1.1538 0.9467 0.9467 0.8732 0.8732 0.8188 0.5592 0.5592 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.39756346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56617680 PAW double counting = 19009.60320951 -18865.16125318 entropy T*S EENTRO = 0.04984458 eigenvalues EBANDS = -2134.13576045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30528052 eV energy without entropy = -383.35512510 energy(sigma->0) = -383.32189538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1226662E-02 (-0.5442669E-05) number of electron 184.0000019 magnetization augmentation part 6.1491530 magnetization Broyden mixing: rms(total) = 0.11893E-02 rms(broyden)= 0.11871E-02 rms(prec ) = 0.13484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5935 7.9236 4.4349 2.5169 2.5169 1.4798 1.4798 1.2418 1.2418 0.9421 0.9421 1.0195 1.0195 0.8753 0.8753 0.7764 0.7764 0.5591 0.5591 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.53246749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56509565 PAW double counting = 19009.63213935 -18865.19048018 entropy T*S EENTRO = 0.04982423 eigenvalues EBANDS = -2134.00068444 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30650718 eV energy without entropy = -383.35633142 energy(sigma->0) = -383.32311526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 246 total energy-change (2. order) :-0.5797387E-03 (-0.2080122E-05) number of electron 184.0000019 magnetization augmentation part 6.1491115 magnetization Broyden mixing: rms(total) = 0.45663E-03 rms(broyden)= 0.45410E-03 rms(prec ) = 0.55281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6148 8.1235 4.8684 2.5328 2.5328 1.8337 1.1985 1.1985 1.3349 0.9489 0.9489 1.1201 1.0412 1.0412 0.8992 0.8992 0.7906 0.7906 0.5591 0.5591 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.59267527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56438920 PAW double counting = 19009.94369405 -18865.50222248 entropy T*S EENTRO = 0.04981111 eigenvalues EBANDS = -2133.94014921 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30708692 eV energy without entropy = -383.35689803 energy(sigma->0) = -383.32369063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2705814E-03 (-0.7318188E-06) number of electron 184.0000019 magnetization augmentation part 6.1491228 magnetization Broyden mixing: rms(total) = 0.36338E-03 rms(broyden)= 0.36168E-03 rms(prec ) = 0.43200E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6341 8.2871 4.9662 2.6826 2.6826 1.9699 1.4076 1.4076 0.9451 0.9451 1.2038 1.2038 1.0945 1.0945 0.8784 0.8784 0.9004 0.7977 0.7977 0.5591 0.5591 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.62439624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56401102 PAW double counting = 19009.62308155 -18865.18158821 entropy T*S EENTRO = 0.04983380 eigenvalues EBANDS = -2133.90836511 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30735750 eV energy without entropy = -383.35719130 energy(sigma->0) = -383.32396877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1737813E-03 (-0.5634371E-06) number of electron 184.0000019 magnetization augmentation part 6.1491701 magnetization Broyden mixing: rms(total) = 0.19699E-03 rms(broyden)= 0.19669E-03 rms(prec ) = 0.24249E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6809 8.4450 5.5294 2.7930 2.7930 2.1676 2.1676 1.2296 1.1860 1.1860 1.1214 1.1214 0.9492 0.9492 0.9021 0.9021 0.9137 0.9137 0.7914 0.7914 0.5591 0.5591 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.63453506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56360392 PAW double counting = 19009.14429104 -18864.70264478 entropy T*S EENTRO = 0.04982412 eigenvalues EBANDS = -2133.89813620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30753129 eV energy without entropy = -383.35735540 energy(sigma->0) = -383.32413933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.9766978E-04 (-0.3309325E-06) number of electron 184.0000019 magnetization augmentation part 6.1491739 magnetization Broyden mixing: rms(total) = 0.18942E-03 rms(broyden)= 0.18931E-03 rms(prec ) = 0.21475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6965 8.5455 5.8538 3.4254 2.5325 2.1055 2.1055 1.2297 1.2297 1.1941 1.1941 1.2068 1.2068 0.9450 0.9450 0.8831 0.8831 0.8998 0.8998 0.8204 0.8012 0.5591 0.5591 0.3906 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.64918286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56369480 PAW double counting = 19009.28698954 -18864.84542329 entropy T*S EENTRO = 0.04982723 eigenvalues EBANDS = -2133.88360006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30762896 eV energy without entropy = -383.35745619 energy(sigma->0) = -383.32423803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3451252E-04 (-0.1813068E-06) number of electron 184.0000019 magnetization augmentation part 6.1491427 magnetization Broyden mixing: rms(total) = 0.13989E-03 rms(broyden)= 0.13957E-03 rms(prec ) = 0.15745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6807 8.6231 5.9774 3.5009 2.3878 2.3392 1.5383 1.5383 1.4399 1.2555 1.2555 0.9467 0.9467 1.1331 1.1331 0.2992 0.3906 0.5591 0.5591 0.8958 0.8958 0.9798 0.9798 0.8379 0.8026 0.8026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.66242855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56399708 PAW double counting = 19009.34400222 -18864.90252092 entropy T*S EENTRO = 0.04981722 eigenvalues EBANDS = -2133.87059620 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30766347 eV energy without entropy = -383.35748068 energy(sigma->0) = -383.32426921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1609064E-04 (-0.8915306E-07) number of electron 184.0000019 magnetization augmentation part 6.1491361 magnetization Broyden mixing: rms(total) = 0.96929E-04 rms(broyden)= 0.96710E-04 rms(prec ) = 0.10922E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6922 8.6698 6.1606 3.6688 2.3616 2.3616 1.7980 1.7980 1.1819 1.1819 1.3367 1.3367 0.9454 0.9454 1.1123 1.1123 0.2992 0.3906 0.5591 0.5591 0.8902 0.8902 1.0728 0.8891 0.8891 0.7931 0.7931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.66794260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56403725 PAW double counting = 19009.33897010 -18864.89750321 entropy T*S EENTRO = 0.04982559 eigenvalues EBANDS = -2133.86513237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30767956 eV energy without entropy = -383.35750515 energy(sigma->0) = -383.32428809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1140990E-04 (-0.4202283E-07) number of electron 184.0000019 magnetization augmentation part 6.1491325 magnetization Broyden mixing: rms(total) = 0.85620E-04 rms(broyden)= 0.85539E-04 rms(prec ) = 0.96277E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7456 8.7967 6.5399 4.1942 2.5777 2.5777 1.9377 1.9377 1.3505 1.3505 1.2599 1.2599 1.2660 0.9467 0.9467 1.1326 1.1326 0.2992 0.3906 0.5591 0.5591 0.8926 0.8926 0.9582 0.9582 0.8028 0.8028 0.8096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.67139062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56403703 PAW double counting = 19009.29721350 -18864.85573546 entropy T*S EENTRO = 0.04982401 eigenvalues EBANDS = -2133.86170512 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30769097 eV energy without entropy = -383.35751498 energy(sigma->0) = -383.32429897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1353532E-04 (-0.5818392E-07) number of electron 184.0000019 magnetization augmentation part 6.1491466 magnetization Broyden mixing: rms(total) = 0.68943E-04 rms(broyden)= 0.68869E-04 rms(prec ) = 0.74089E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7488 8.8324 6.8473 4.4012 2.7684 2.5535 2.1186 2.1186 1.2285 1.2285 1.2318 1.2318 0.9460 0.9460 1.2023 1.2023 1.1593 1.1593 0.8914 0.8914 0.2992 0.3906 0.5591 0.5591 0.8949 0.8949 0.8267 0.7912 0.7912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.67457679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56390148 PAW double counting = 19009.24121319 -18864.79970169 entropy T*S EENTRO = 0.04982288 eigenvalues EBANDS = -2133.85842926 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30770450 eV energy without entropy = -383.35752738 energy(sigma->0) = -383.32431213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3858418E-05 (-0.1686827E-07) number of electron 184.0000019 magnetization augmentation part 6.1491466 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.92836009 -Hartree energ DENC = -21218.67623959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56393890 PAW double counting = 19009.29257684 -18864.85107179 entropy T*S EENTRO = 0.04982536 eigenvalues EBANDS = -2133.85680377 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30770836 eV energy without entropy = -383.35753372 energy(sigma->0) = -383.32431681 -------------------------------------------------------------------------------------------------------- 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 -57.5716 2 -57.4097 3 -57.9607 4 -57.6427 5 -57.5440 6 -58.0292 7 -93.0525 8 -93.5105 9 -93.0254 10 -92.7477 11 -92.7502 12 -93.1777 13 -93.5873 14 -93.1371 15 -92.8137 16 -92.7858 17 -79.3508 18 -79.6869 19 -80.4249 20 -80.2380 21 -79.5473 22 -79.8325 23 -80.5083 24 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-64.60965 -0.53801 -0.12301 -2.26480 augment 10.87269 10.18374 10.07147 -0.33499 1.43634 0.00304 Kinetic 2747.28653 2743.38390 2724.95704 -6.19716 21.04919 5.02519 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.1710138 -10.5019962 -9.9078130 0.6981478 0.5056586 0.5153626 in kB -1.4546014 -1.8695623 -1.7637859 0.1242841 0.0900172 0.0917447 external PRESSURE = -1.6959832 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 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0.142E-13 0.199E-12 0.213E-13 -.375E+02 0.585E+02 0.319E+02 -.325E-03 0.427E-03 -.188E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46607 10.53619 4.90120 0.013083 -0.009448 -0.008507 8.02591 7.93306 4.16926 0.002126 -0.015578 0.007294 4.11885 9.11101 3.42036 0.004381 -0.005120 -0.004459 19.34237 12.78097 7.28712 0.136824 0.077723 0.029986 16.48975 11.63880 7.34302 -0.120944 0.168032 -0.051147 17.84142 15.52313 7.28630 -0.005262 -0.019680 -0.001634 8.08428 9.79640 4.27509 0.023372 0.009521 0.006247 5.06543 10.70471 3.68579 0.014290 -0.006486 0.021079 10.82989 10.78015 5.41600 -0.036535 0.041744 -0.036559 13.47658 9.47835 5.40911 0.247757 -0.004094 0.077168 11.25705 8.44041 7.28624 0.021316 -0.089602 -0.058626 18.16830 11.50676 6.57860 0.199381 0.069356 -0.156985 19.26975 14.51298 6.61560 -0.048051 -0.001161 -0.035411 19.06235 8.45005 6.51557 0.083224 0.048441 0.018117 17.12180 6.41773 5.46011 -0.068153 0.154132 0.002643 16.95645 7.34226 8.37622 0.145761 -0.041706 0.237750 8.46170 10.45678 2.80733 -0.007844 -0.005229 -0.019911 9.28560 10.20370 5.33794 -0.062205 -0.015874 -0.015030 5.80130 11.22385 2.27350 -0.004770 0.011713 -0.013355 4.00564 11.92570 4.09120 -0.029275 0.011105 0.012506 18.07834 11.67003 4.92652 -0.014742 0.062186 0.166300 18.74720 10.00997 6.93372 0.052542 -0.092806 -0.005627 19.14197 14.29692 4.95728 0.018582 0.001858 0.019569 20.69463 15.34114 6.85136 0.044424 0.000534 -0.021817 11.86853 9.52149 6.04138 -0.244303 -0.060131 0.077977 10.38440 9.19370 8.56341 0.000543 -0.005238 0.028012 14.09333 11.08947 5.46821 0.003851 0.186464 -0.100545 17.70596 7.40884 6.79118 -0.058821 -0.085185 -0.161527 18.01910 7.71570 9.68374 0.204508 0.059012 0.075898 18.16809 5.16797 4.89852 -0.061076 0.016844 -0.012800 6.11844 9.96367 5.77816 -0.005764 -0.000360 0.005335 6.70223 11.55240 5.26385 -0.002423 0.006991 -0.003741 7.69659 10.86049 2.34573 0.008360 -0.005546 0.004775 7.87106 7.47263 5.15630 -0.002768 -0.005106 0.011000 8.97718 7.55140 3.76817 0.000970 0.002004 -0.000556 7.22249 7.59058 3.49930 -0.001966 0.005258 -0.002300 3.32359 9.23554 2.66953 -0.003066 -0.001122 -0.001351 3.65317 8.75652 4.35361 -0.000705 0.004896 -0.005131 4.79164 8.31526 3.06635 -0.007628 -0.005285 -0.001728 5.24559 11.68422 1.62474 0.001820 -0.000315 0.002843 3.15338 11.68070 4.48227 0.009404 -0.007258 -0.001459 11.31923 11.17986 4.06878 0.002845 0.000931 -0.017290 10.79457 11.95612 6.33049 0.007222 0.017573 0.025164 14.22475 8.45074 6.21309 -0.041093 0.074271 -0.068686 13.56845 9.13982 3.97259 -0.054620 -0.163618 -0.242282 10.31552 7.45532 6.67766 0.007207 0.012851 0.013365 12.44341 7.75304 7.86987 -0.005004 0.011486 0.001116 9.43776 9.52357 8.39855 -0.064104 0.017355 -0.011778 10.86437 9.80139 9.22163 0.018746 0.033959 0.042252 14.83761 11.38080 4.83518 -0.065427 -0.111858 -0.184323 14.27164 11.53179 6.36545 -0.293727 0.023922 0.053494 19.21526 12.81107 8.38331 0.005276 -0.004116 -0.014701 20.36301 12.40664 7.10166 0.085339 0.023896 0.002071 18.45524 12.51655 4.59805 -0.050753 -0.076329 0.037561 16.45947 11.43302 8.41317 0.157614 0.063083 0.336528 15.86985 10.87715 6.86841 -0.031566 -0.210871 -0.031673 16.02124 12.61993 7.14963 0.091192 -0.061408 0.075606 17.81802 16.53149 6.84528 0.003909 0.003176 -0.000989 17.90261 15.63317 8.38082 0.002640 0.003169 -0.010083 16.87878 15.04015 7.05879 0.007131 0.006501 0.002695 19.38054 15.04634 4.38879 0.000358 -0.005240 -0.000529 20.70746 16.04162 7.51965 -0.002687 0.031986 0.028037 19.41019 8.35112 5.06380 -0.012306 -0.000881 0.014830 20.23977 8.04553 7.33812 -0.006106 0.005137 -0.009978 15.86528 5.78496 5.95322 0.009468 -0.009421 0.007372 16.87232 7.28132 4.26733 0.016783 -0.033456 0.043901 15.84821 8.33011 8.48364 -0.054031 0.034028 -0.003969 16.44796 5.95143 8.56301 -0.011292 0.015835 -0.024441 18.21776 8.69110 9.91568 -0.059700 -0.205160 -0.061575 18.83494 7.13259 9.88850 -0.221828 0.135087 -0.074696 18.90491 5.39125 4.23710 0.069486 0.012699 -0.066020 18.45278 4.41542 5.51697 0.038808 -0.100073 0.054725 ----------------------------------------------------------------------------------- total drift: 0.000467 -0.055092 -0.011206 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3077083628 eV energy without entropy= -383.3575337190 energy(sigma->0) = -383.32431681 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.492 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 1.497 0.013 2.183 5 0.676 1.522 0.018 2.215 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.267 1.907 10 0.680 0.994 0.244 1.918 11 0.679 0.982 0.236 1.898 12 0.667 0.968 0.340 1.974 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.980 0.236 1.895 16 0.680 0.980 0.237 1.897 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.944 0.010 4.198 22 1.234 2.979 0.005 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.010 4.201 25 0.974 2.201 0.006 3.181 26 0.963 2.238 0.014 3.216 27 0.969 2.233 0.014 3.216 28 0.975 2.197 0.006 3.178 29 0.961 2.232 0.014 3.207 30 0.964 2.237 0.014 3.216 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 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.167 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.154 55 0.163 0.002 0.000 0.166 56 0.163 0.002 0.000 0.166 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.82 3.04 91.98 total amount of memory used by VASP MPI-rank0 563025. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7993. 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): 729.774 User time (sec): 653.342 System time (sec): 76.432 Elapsed time (sec): 732.196 Maximum memory used (kb): 1302148. Average memory used (kb): N/A Minor page faults: 472027 Major page faults: 0 Voluntary context switches: 13492