vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:23:09 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 0.217 0.527 0.328- 31 1.10 32 1.10 8 1.85 7 1.88 2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.139 0.455 0.230- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.557 0.582 0.506- 55 1.09 56 1.09 57 1.12 12 1.84 6 0.593 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.89 7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.170 0.535 0.248- 20 1.67 19 1.67 1 1.85 3 1.87 9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.446 0.472 0.352- 44 1.49 45 1.50 25 1.73 27 1.75 11 0.376 0.421 0.488- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.609 0.577 0.442- 22 1.64 21 1.66 5 1.84 4 1.85 13 0.642 0.727 0.438- 24 1.67 23 1.68 4 1.86 6 1.89 14 0.635 0.422 0.432- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.569 0.321 0.361- 66 1.48 65 1.49 30 1.73 28 1.78 16 0.564 0.367 0.557- 68 1.49 67 1.50 29 1.71 28 1.75 17 0.283 0.520 0.188- 33 0.98 7 1.65 18 0.310 0.512 0.358- 9 1.65 7 1.65 19 0.195 0.562 0.154- 40 0.97 8 1.67 20 0.135 0.595 0.276- 41 0.97 8 1.67 21 0.598 0.586 0.335- 54 0.98 12 1.66 22 0.627 0.501 0.460- 12 1.64 14 1.65 23 0.638 0.715 0.328- 61 0.97 13 1.68 24 0.689 0.771 0.453- 62 0.97 13 1.67 25 0.394 0.474 0.403- 10 1.73 11 1.75 9 1.75 26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73 27 0.457 0.558 0.340- 51 1.02 50 1.03 10 1.75 28 0.589 0.371 0.451- 14 1.74 16 1.75 15 1.78 29 0.599 0.386 0.643- 69 1.03 70 1.03 16 1.71 30 0.604 0.259 0.324- 72 1.02 71 1.02 15 1.73 31 0.205 0.498 0.387- 1 1.10 32 0.225 0.577 0.352- 1 1.10 33 0.258 0.543 0.158- 17 0.98 34 0.264 0.373 0.347- 2 1.10 35 0.301 0.377 0.254- 2 1.10 36 0.242 0.379 0.236- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.292- 3 1.10 39 0.161 0.415 0.207- 3 1.10 40 0.176 0.584 0.111- 19 0.97 41 0.106 0.582 0.302- 20 0.97 42 0.378 0.559 0.273- 9 1.48 43 0.362 0.597 0.425- 9 1.50 44 0.475 0.430 0.410- 10 1.49 45 0.450 0.445 0.259- 10 1.50 46 0.345 0.371 0.449- 11 1.49 47 0.416 0.388 0.527- 11 1.49 48 0.316 0.476 0.563- 26 1.02 49 0.363 0.490 0.617- 26 1.02 50 0.489 0.565 0.318- 27 1.03 51 0.453 0.582 0.399- 27 1.02 52 0.642 0.642 0.556- 4 1.10 53 0.684 0.626 0.473- 4 1.10 54 0.612 0.625 0.306- 21 0.98 55 0.558 0.581 0.579- 5 1.09 56 0.543 0.536 0.481- 5 1.09 57 0.537 0.626 0.484- 5 1.12 58 0.593 0.827 0.454- 6 1.10 59 0.596 0.782 0.556- 6 1.10 60 0.561 0.752 0.468- 6 1.10 61 0.645 0.753 0.289- 23 0.97 62 0.689 0.804 0.500- 24 0.97 63 0.645 0.417 0.335- 14 1.49 64 0.674 0.402 0.487- 14 1.49 65 0.527 0.290 0.395- 15 1.49 66 0.561 0.364 0.283- 15 1.48 67 0.527 0.416 0.566- 16 1.50 68 0.547 0.298 0.569- 16 1.49 69 0.606 0.435 0.659- 29 1.03 70 0.627 0.357 0.658- 29 1.03 71 0.628 0.270 0.279- 30 1.02 72 0.613 0.220 0.364- 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) 0.216822190 0.526552450 0.328450830 0.269042820 0.396081660 0.280914780 0.138747220 0.455230140 0.229982590 0.648970300 0.640884130 0.483718430 0.557198550 0.582133730 0.506210910 0.593468250 0.776085950 0.482751470 0.270690770 0.489395910 0.286990160 0.170266750 0.534890810 0.247900940 0.361286470 0.539054680 0.362453860 0.446243190 0.472175010 0.351538960 0.376030550 0.420862160 0.487848700 0.609378580 0.577468090 0.442105220 0.642167780 0.726850840 0.438023960 0.634780570 0.422113000 0.431922430 0.568977910 0.321386430 0.361202380 0.564131810 0.366824260 0.556880910 0.283121520 0.520499530 0.187918130 0.309623880 0.511644840 0.358400020 0.194761540 0.561932870 0.154282190 0.134693750 0.595327620 0.276218950 0.598260680 0.585653120 0.334513940 0.627145020 0.500978940 0.460162800 0.637919370 0.714942200 0.327622530 0.688836320 0.770569070 0.453109850 0.394421210 0.473698370 0.402572680 0.347235790 0.459115080 0.573983470 0.457093440 0.557563720 0.339614160 0.588848760 0.371369750 0.451350640 0.599407720 0.385887180 0.642849880 0.603849020 0.258516540 0.323579210 0.205479040 0.498082110 0.387208380 0.225103670 0.577308860 0.352322070 0.258074950 0.542689480 0.157982090 0.263769280 0.372838540 0.346576000 0.300733290 0.376845910 0.254133450 0.242259740 0.379274130 0.236036950 0.112215410 0.461724450 0.180134510 0.123157530 0.437977770 0.292349150 0.160861670 0.414997810 0.206612410 0.176016240 0.584280610 0.110780460 0.106357860 0.582413970 0.302101330 0.377546420 0.558742940 0.273160160 0.361569930 0.597397240 0.424829320 0.475479710 0.430136760 0.409563870 0.450250980 0.444751580 0.258517350 0.344673540 0.370938880 0.449443690 0.416120600 0.387566800 0.526883830 0.315779310 0.476010420 0.562527950 0.363055900 0.490227110 0.617416380 0.489047610 0.565218840 0.317555390 0.453414370 0.581698810 0.398747490 0.641899660 0.641708220 0.555977440 0.683835140 0.625575650 0.473499830 0.611860620 0.624510720 0.306069100 0.558057180 0.580793620 0.578582200 0.542847800 0.535841370 0.480992910 0.536572880 0.625868840 0.483760170 0.592537050 0.826648590 0.453558810 0.595525660 0.781974470 0.555763160 0.561107090 0.752456780 0.468112160 0.644635680 0.752525280 0.288981150 0.688841840 0.804002880 0.499778740 0.645498230 0.417402040 0.335388360 0.673875830 0.401526990 0.487227600 0.527452670 0.289509970 0.394876000 0.561030630 0.364420910 0.282632220 0.526833140 0.416462530 0.565690910 0.546905270 0.297578430 0.568697110 0.605572200 0.434887590 0.659411050 0.626824720 0.356861910 0.657574530 0.628362150 0.269676690 0.279328570 0.613213680 0.220258450 0.363948630 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) 0.21682219 0.52655245 0.32845083 0.26904282 0.39608166 0.28091478 0.13874722 0.45523014 0.22998259 0.64897030 0.64088413 0.48371843 0.55719855 0.58213373 0.50621091 0.59346825 0.77608595 0.48275147 0.27069077 0.48939591 0.28699016 0.17026675 0.53489081 0.24790094 0.36128647 0.53905468 0.36245386 0.44624319 0.47217501 0.35153896 0.37603055 0.42086216 0.48784870 0.60937858 0.57746809 0.44210522 0.64216778 0.72685084 0.43802396 0.63478057 0.42211300 0.43192243 0.56897791 0.32138643 0.36120238 0.56413181 0.36682426 0.55688091 0.28312152 0.52049953 0.18791813 0.30962388 0.51164484 0.35840002 0.19476154 0.56193287 0.15428219 0.13469375 0.59532762 0.27621895 0.59826068 0.58565312 0.33451394 0.62714502 0.50097894 0.46016280 0.63791937 0.71494220 0.32762253 0.68883632 0.77056907 0.45310985 0.39442121 0.47369837 0.40257268 0.34723579 0.45911508 0.57398347 0.45709344 0.55756372 0.33961416 0.58884876 0.37136975 0.45135064 0.59940772 0.38588718 0.64284988 0.60384902 0.25851654 0.32357921 0.20547904 0.49808211 0.38720838 0.22510367 0.57730886 0.35232207 0.25807495 0.54268948 0.15798209 0.26376928 0.37283854 0.34657600 0.30073329 0.37684591 0.25413345 0.24225974 0.37927413 0.23603695 0.11221541 0.46172445 0.18013451 0.12315753 0.43797777 0.29234915 0.16086167 0.41499781 0.20661241 0.17601624 0.58428061 0.11078046 0.10635786 0.58241397 0.30210133 0.37754642 0.55874294 0.27316016 0.36156993 0.59739724 0.42482932 0.47547971 0.43013676 0.40956387 0.45025098 0.44475158 0.25851735 0.34467354 0.37093888 0.44944369 0.41612060 0.38756680 0.52688383 0.31577931 0.47601042 0.56252795 0.36305590 0.49022711 0.61741638 0.48904761 0.56521884 0.31755539 0.45341437 0.58169881 0.39874749 0.64189966 0.64170822 0.55597744 0.68383514 0.62557565 0.47349983 0.61186062 0.62451072 0.30606910 0.55805718 0.58079362 0.57858220 0.54284780 0.53584137 0.48099291 0.53657288 0.62586884 0.48376017 0.59253705 0.82664859 0.45355881 0.59552566 0.78197447 0.55576316 0.56110709 0.75245678 0.46811216 0.64463568 0.75252528 0.28898115 0.68884184 0.80400288 0.49977874 0.64549823 0.41740204 0.33538836 0.67387583 0.40152699 0.48722760 0.52745267 0.28950997 0.39487600 0.56103063 0.36442091 0.28263222 0.52683314 0.41646253 0.56569091 0.54690527 0.29757843 0.56869711 0.60557220 0.43488759 0.65941105 0.62682472 0.35686191 0.65757453 0.62836215 0.26967669 0.27932857 0.61321368 0.22025845 0.36394863 position of ions in cartesian coordinates (Angst): 6.50466570 10.53104900 4.92676245 8.07128460 7.92163320 4.21372170 4.16241660 9.10460280 3.44973885 19.46910900 12.81768260 7.25577645 16.71595650 11.64267460 7.59316365 17.80404750 15.52171900 7.24127205 8.12072310 9.78791820 4.30485240 5.10800250 10.69781620 3.71851410 10.83859410 10.78109360 5.43680790 13.38729570 9.44350020 5.27308440 11.28091650 8.41724320 7.31773050 18.28135740 11.54936180 6.63157830 19.26503340 14.53701680 6.57035940 19.04341710 8.44226000 6.47883645 17.06933730 6.42772860 5.41803570 16.92395430 7.33648520 8.35321365 8.49364560 10.40999060 2.81877195 9.28871640 10.23289680 5.37600030 5.84284620 11.23865740 2.31423285 4.04081250 11.90655240 4.14328425 17.94782040 11.71306240 5.01770910 18.81435060 10.01957880 6.90244200 19.13758110 14.29884400 4.91433795 20.66508960 15.41138140 6.79664775 11.83263630 9.47396740 6.03859020 10.41707370 9.18230160 8.60975205 13.71280320 11.15127440 5.09421240 17.66546280 7.42739500 6.77025960 17.98223160 7.71774360 9.64274820 18.11547060 5.17033080 4.85368815 6.16437120 9.96164220 5.80812570 6.75311010 11.54617720 5.28483105 7.74224850 10.85378960 2.36973135 7.91307840 7.45677080 5.19864000 9.02199870 7.53691820 3.81200175 7.26779220 7.58548260 3.54055425 3.36646230 9.23448900 2.70201765 3.69472590 8.75955540 4.38523725 4.82585010 8.29995620 3.09918615 5.28048720 11.68561220 1.66170690 3.19073580 11.64827940 4.53151995 11.32639260 11.17485880 4.09740240 10.84709790 11.94794480 6.37243980 14.26439130 8.60273520 6.14345805 13.50752940 8.89503160 3.87776025 10.34020620 7.41877760 6.74165535 12.48361800 7.75133600 7.90325745 9.47337930 9.52020840 8.43791925 10.89167700 9.80454220 9.26124570 14.67142830 11.30437680 4.76333085 13.60243110 11.63397620 5.98121235 19.25698980 12.83416440 8.33966160 20.51505420 12.51151300 7.10249745 18.35581860 12.49021440 4.59103650 16.74171540 11.61587240 8.67873300 16.28543400 10.71682740 7.21489365 16.09718640 12.51737680 7.25640255 17.77611150 16.53297180 6.80338215 17.86576980 15.63948940 8.33644740 16.83321270 15.04913560 7.02168240 19.33907040 15.05050560 4.33471725 20.66525520 16.08005760 7.49668110 19.36494690 8.34804080 5.03082540 20.21627490 8.03053980 7.30841400 15.82358010 5.79019940 5.92314000 16.83091890 7.28841820 4.23948330 15.80499420 8.32925060 8.48536365 16.40715810 5.95156860 8.53045665 18.16716600 8.69775180 9.89116575 18.80474160 7.13723820 9.86361795 18.85086450 5.39353380 4.18992855 18.39641040 4.40516900 5.45922945 -------------------------------------------------------------------------------------------------------- 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 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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 2393 Maximum index for augmentation-charges 1425 (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) : 0.1448191E+04 (-0.4423699E+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 = 14813.44807064 -Hartree energ DENC = -20329.54329369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13148942 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03964814 eigenvalues EBANDS = -1105.73472615 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.19114054 eV energy without entropy = 1448.15149241 energy(sigma->0) = 1448.17792450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1217507E+04 (-0.1140809E+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 = 14813.44807064 -Hartree energ DENC = -20329.54329369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13148942 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05936242 eigenvalues EBANDS = -2323.26099640 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.68458458 eV energy without entropy = 230.62522216 energy(sigma->0) = 230.66479710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5984902E+03 (-0.5952231E+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 = 14813.44807064 -Hartree energ DENC = -20329.54329369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13148942 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02236011 eigenvalues EBANDS = -2921.71415578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -367.80557711 eV energy without entropy = -367.82793722 energy(sigma->0) = -367.81303048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.6529731E+02 (-0.6505315E+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 = 14813.44807064 -Hartree energ DENC = -20329.54329369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13148942 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02884132 eigenvalues EBANDS = -2987.01794777 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.10288789 eV energy without entropy = -433.13172922 energy(sigma->0) = -433.11250167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1431512E+01 (-0.1429231E+01) number of electron 184.0000030 magnetization augmentation part 8.2857999 magnetization Broyden mixing: rms(total) = 0.42732E+01 rms(broyden)= 0.42708E+01 rms(prec ) = 0.44336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -20329.54329369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.13148942 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02925420 eigenvalues EBANDS = -2988.44987224 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.53439948 eV energy without entropy = -434.56365368 energy(sigma->0) = -434.54415088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4596055E+02 (-0.1513407E+02) number of electron 184.0000026 magnetization augmentation part 6.3712107 magnetization Broyden mixing: rms(total) = 0.20881E+01 rms(broyden)= 0.20873E+01 rms(prec ) = 0.21262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1457 1.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -20759.16576211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.44458410 PAW double counting = 10143.08116143 -9997.60612295 entropy T*S EENTRO = 0.04094757 eigenvalues EBANDS = -2533.05843166 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.57384738 eV energy without entropy = -388.61479495 energy(sigma->0) = -388.58749657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3440510E+01 (-0.1311879E+01) number of electron 184.0000026 magnetization augmentation part 6.0901141 magnetization Broyden mixing: rms(total) = 0.10432E+01 rms(broyden)= 0.10430E+01 rms(prec ) = 0.10685E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.2852 1.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -20900.36462980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.52882267 PAW double counting = 15044.31928775 -14899.54224390 entropy T*S EENTRO = 0.02553760 eigenvalues EBANDS = -2395.78988784 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.13333728 eV energy without entropy = -385.15887488 energy(sigma->0) = -385.14184981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1471574E+01 (-0.2252580E+00) number of electron 184.0000026 magnetization augmentation part 6.1795937 magnetization Broyden mixing: rms(total) = 0.43373E+00 rms(broyden)= 0.43366E+00 rms(prec ) = 0.45296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 2.2566 1.0705 1.0705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -20975.14702651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.57477698 PAW double counting = 17302.91494056 -17158.35912589 entropy T*S EENTRO = 0.03423780 eigenvalues EBANDS = -2323.36934228 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66176311 eV energy without entropy = -383.69600090 energy(sigma->0) = -383.67317571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.5635847E+00 (-0.1127573E+00) number of electron 184.0000026 magnetization augmentation part 6.1586134 magnetization Broyden mixing: rms(total) = 0.11162E+00 rms(broyden)= 0.11152E+00 rms(prec ) = 0.13134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 2.2992 1.1064 0.9820 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21057.67043995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.65420965 PAW double counting = 18973.11083038 -18828.84562343 entropy T*S EENTRO = 0.03188585 eigenvalues EBANDS = -2244.06881712 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09817838 eV energy without entropy = -383.13006423 energy(sigma->0) = -383.10880700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5522951E-01 (-0.2580723E-01) number of electron 184.0000026 magnetization augmentation part 6.1448487 magnetization Broyden mixing: rms(total) = 0.97437E-01 rms(broyden)= 0.97284E-01 rms(prec ) = 0.11438E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 2.3093 1.1480 0.9584 0.8110 0.8110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21078.60556014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.23715760 PAW double counting = 19070.43388065 -18926.14621830 entropy T*S EENTRO = 0.04167082 eigenvalues EBANDS = -2223.69365574 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.04294887 eV energy without entropy = -383.08461969 energy(sigma->0) = -383.05683914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2537338E-01 (-0.1865329E-01) number of electron 184.0000026 magnetization augmentation part 6.1423784 magnetization Broyden mixing: rms(total) = 0.92950E-01 rms(broyden)= 0.92724E-01 rms(prec ) = 0.10964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 2.2287 1.4399 1.1375 1.1375 0.9040 0.3504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21086.55002598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.39272082 PAW double counting = 19085.19659231 -18940.88244208 entropy T*S EENTRO = 0.04950604 eigenvalues EBANDS = -2215.91370284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01757549 eV energy without entropy = -383.06708154 energy(sigma->0) = -383.03407751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2755763E-01 (-0.1401909E-01) number of electron 184.0000026 magnetization augmentation part 6.1452613 magnetization Broyden mixing: rms(total) = 0.81913E-01 rms(broyden)= 0.81655E-01 rms(prec ) = 0.94651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 2.0624 2.0624 1.0800 1.0800 0.7381 0.7381 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21102.76216056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.62966041 PAW double counting = 19066.67311713 -18922.29615942 entropy T*S EENTRO = 0.05053422 eigenvalues EBANDS = -2199.97478589 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99001787 eV energy without entropy = -383.04055209 energy(sigma->0) = -383.00686261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.1156521E-01 (-0.6681278E-02) number of electron 184.0000026 magnetization augmentation part 6.1429236 magnetization Broyden mixing: rms(total) = 0.63550E-01 rms(broyden)= 0.63314E-01 rms(prec ) = 0.76576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 2.3223 2.3223 1.0969 1.0969 0.7761 0.7761 0.3799 0.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21113.52763194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.81773279 PAW double counting = 19060.15739106 -18915.75829215 entropy T*S EENTRO = 0.05774197 eigenvalues EBANDS = -2189.41517063 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97845265 eV energy without entropy = -383.03619462 energy(sigma->0) = -382.99769998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1146988E-01 (-0.1872195E-02) number of electron 184.0000026 magnetization augmentation part 6.1392497 magnetization Broyden mixing: rms(total) = 0.42662E-01 rms(broyden)= 0.42525E-01 rms(prec ) = 0.52042E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2094 2.6301 2.6301 1.1247 1.1247 0.9009 0.9009 0.8964 0.3384 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21126.03848048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.02072629 PAW double counting = 19053.06077364 -18908.63618211 entropy T*S EENTRO = 0.04941498 eigenvalues EBANDS = -2177.11301134 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96698277 eV energy without entropy = -383.01639775 energy(sigma->0) = -382.98345443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.1410019E-02 (-0.1686667E-02) number of electron 184.0000026 magnetization augmentation part 6.1370843 magnetization Broyden mixing: rms(total) = 0.18127E-01 rms(broyden)= 0.17992E-01 rms(prec ) = 0.25533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2057 2.9126 2.6134 1.1820 1.1820 0.9281 0.9281 0.9721 0.6586 0.3401 0.3401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21141.87994407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24648642 PAW double counting = 19039.67718575 -18895.23120464 entropy T*S EENTRO = 0.05066001 eigenvalues EBANDS = -2161.51853245 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.96557275 eV energy without entropy = -383.01623276 energy(sigma->0) = -382.98245942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6485696E-02 (-0.4966256E-03) number of electron 184.0000026 magnetization augmentation part 6.1360607 magnetization Broyden mixing: rms(total) = 0.16496E-01 rms(broyden)= 0.16488E-01 rms(prec ) = 0.22112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2369 3.4366 2.4941 1.2301 1.2301 0.9579 0.9579 0.9988 0.9466 0.6783 0.3376 0.3376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21148.94997467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.30446839 PAW double counting = 19022.53279772 -18878.07941813 entropy T*S EENTRO = 0.04960839 eigenvalues EBANDS = -2154.51931639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.97205845 eV energy without entropy = -383.02166683 energy(sigma->0) = -382.98859458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.8132219E-02 (-0.2203695E-03) number of electron 184.0000026 magnetization augmentation part 6.1362433 magnetization Broyden mixing: rms(total) = 0.90737E-02 rms(broyden)= 0.90494E-02 rms(prec ) = 0.13313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2789 3.8406 2.4804 1.3876 1.3876 0.9753 0.9753 1.1633 1.0203 0.8182 0.6226 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21157.04977033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.37105898 PAW double counting = 19010.14847589 -18865.68768492 entropy T*S EENTRO = 0.05066774 eigenvalues EBANDS = -2146.50271425 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.98019067 eV energy without entropy = -383.03085840 energy(sigma->0) = -382.99707991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1040091E-01 (-0.1755925E-03) number of electron 184.0000026 magnetization augmentation part 6.1358033 magnetization Broyden mixing: rms(total) = 0.62652E-02 rms(broyden)= 0.62615E-02 rms(prec ) = 0.89041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 4.8279 2.5295 2.3015 1.1192 1.1192 0.9333 0.9333 1.0584 1.0584 0.8935 0.5971 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21163.48107295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40559536 PAW double counting = 19003.14645573 -18858.68431618 entropy T*S EENTRO = 0.05046961 eigenvalues EBANDS = -2140.11749938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99059157 eV energy without entropy = -383.04106118 energy(sigma->0) = -383.00741478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8664980E-02 (-0.1187100E-03) number of electron 184.0000026 magnetization augmentation part 6.1359229 magnetization Broyden mixing: rms(total) = 0.50164E-02 rms(broyden)= 0.50054E-02 rms(prec ) = 0.63611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 5.8620 2.6969 2.4217 1.2464 1.2464 1.1524 0.9647 0.9647 0.9693 0.9693 0.7466 0.5940 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21168.45797784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42415525 PAW double counting = 18998.52891187 -18854.06500238 entropy T*S EENTRO = 0.05032051 eigenvalues EBANDS = -2135.16944020 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -382.99925655 eV energy without entropy = -383.04957707 energy(sigma->0) = -383.01603006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6775247E-02 (-0.6643317E-04) number of electron 184.0000026 magnetization augmentation part 6.1358384 magnetization Broyden mixing: rms(total) = 0.39074E-02 rms(broyden)= 0.39024E-02 rms(prec ) = 0.46243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4489 5.9949 2.7280 2.4686 1.3504 1.3504 1.0998 0.8942 0.8942 0.9805 0.9805 0.8688 0.8688 0.5787 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21170.62181027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42718031 PAW double counting = 19001.09202539 -18856.62791126 entropy T*S EENTRO = 0.05046361 eigenvalues EBANDS = -2133.01575582 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00603180 eV energy without entropy = -383.05649541 energy(sigma->0) = -383.02285301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.3434011E-02 (-0.1518910E-04) number of electron 184.0000026 magnetization augmentation part 6.1355669 magnetization Broyden mixing: rms(total) = 0.26847E-02 rms(broyden)= 0.26831E-02 rms(prec ) = 0.33364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 6.6434 2.9739 2.4872 1.6565 1.3504 1.3504 1.1090 1.1090 0.9121 0.9121 0.9401 0.9401 0.7695 0.5867 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21171.12360988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.42611157 PAW double counting = 19005.61973429 -18861.15590789 entropy T*S EENTRO = 0.05051164 eigenvalues EBANDS = -2132.51608178 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.00946581 eV energy without entropy = -383.05997745 energy(sigma->0) = -383.02630302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.5226405E-02 (-0.3728816E-04) number of electron 184.0000026 magnetization augmentation part 6.1356968 magnetization Broyden mixing: rms(total) = 0.19989E-02 rms(broyden)= 0.19973E-02 rms(prec ) = 0.23438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5773 7.2887 3.4899 2.3459 2.3459 1.1929 1.1929 1.1196 1.1196 0.9478 0.9478 0.9393 0.9393 0.9051 0.7762 0.5881 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21171.85001048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41807646 PAW double counting = 19011.55981619 -18867.09515257 entropy T*S EENTRO = 0.05057601 eigenvalues EBANDS = -2131.78777406 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01469222 eV energy without entropy = -383.06526823 energy(sigma->0) = -383.03155089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1884950E-02 (-0.7682293E-05) number of electron 184.0000026 magnetization augmentation part 6.1356009 magnetization Broyden mixing: rms(total) = 0.16370E-02 rms(broyden)= 0.16362E-02 rms(prec ) = 0.18245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6027 7.5373 3.8468 2.3996 2.3996 1.1295 1.1295 1.2936 1.2936 1.1064 1.1064 0.9320 0.9320 0.8347 0.8212 0.8212 0.3379 0.3379 0.5887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.10654590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41466698 PAW double counting = 19012.60317006 -18868.13838110 entropy T*S EENTRO = 0.05048097 eigenvalues EBANDS = -2131.52974442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01657717 eV energy without entropy = -383.06705814 energy(sigma->0) = -383.03340416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9452865E-03 (-0.6290083E-05) number of electron 184.0000026 magnetization augmentation part 6.1355013 magnetization Broyden mixing: rms(total) = 0.78820E-03 rms(broyden)= 0.78725E-03 rms(prec ) = 0.97308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6036 7.6026 4.0450 2.3829 2.3829 1.1586 1.1586 1.3219 1.3219 1.1593 1.1593 1.0951 0.9110 0.9110 0.8947 0.8947 0.8040 0.5883 0.3379 0.3379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.15823480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41178634 PAW double counting = 19011.39883330 -18866.93417198 entropy T*S EENTRO = 0.05049502 eigenvalues EBANDS = -2131.47600657 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01752245 eV energy without entropy = -383.06801747 energy(sigma->0) = -383.03435413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5307511E-03 (-0.1180780E-05) number of electron 184.0000026 magnetization augmentation part 6.1354881 magnetization Broyden mixing: rms(total) = 0.54072E-03 rms(broyden)= 0.53960E-03 rms(prec ) = 0.69055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 8.0582 4.5892 2.6193 2.6193 1.5058 1.5058 1.1375 1.1375 1.1159 1.1159 1.1723 0.3379 0.3379 0.9413 0.9413 0.9213 0.9213 0.8435 0.8435 0.5883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.19140317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41112227 PAW double counting = 19011.00363049 -18866.53905786 entropy T*S EENTRO = 0.05045348 eigenvalues EBANDS = -2131.44257465 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01805320 eV energy without entropy = -383.06850668 energy(sigma->0) = -383.03487103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.6244632E-03 (-0.3495278E-05) number of electron 184.0000026 magnetization augmentation part 6.1355797 magnetization Broyden mixing: rms(total) = 0.46550E-03 rms(broyden)= 0.46485E-03 rms(prec ) = 0.53888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6525 8.0954 4.9627 2.6155 2.6155 1.7883 1.1102 1.1102 1.2772 1.2772 1.1019 1.1019 0.3379 0.3379 0.9269 0.9269 1.0074 1.0074 0.8349 0.8349 0.8429 0.5884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.24126571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.40978716 PAW double counting = 19010.08805298 -18865.62328911 entropy T*S EENTRO = 0.05045152 eigenvalues EBANDS = -2131.39219074 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01867767 eV energy without entropy = -383.06912918 energy(sigma->0) = -383.03549484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1161003E-03 (-0.2442906E-06) number of electron 184.0000026 magnetization augmentation part 6.1355517 magnetization Broyden mixing: rms(total) = 0.22784E-03 rms(broyden)= 0.22737E-03 rms(prec ) = 0.29426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6937 8.4177 5.0909 2.7569 2.7569 1.7382 1.7382 1.1618 1.1618 1.3179 1.3179 1.1032 1.1032 0.3379 0.3379 0.9324 0.9324 0.9635 0.9635 0.8531 0.8531 0.8347 0.5884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.25959295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41018683 PAW double counting = 19010.26290192 -18865.79833096 entropy T*S EENTRO = 0.05046661 eigenvalues EBANDS = -2131.37420146 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01879377 eV energy without entropy = -383.06926038 energy(sigma->0) = -383.03561597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.1589704E-03 (-0.6719786E-06) number of electron 184.0000026 magnetization augmentation part 6.1355055 magnetization Broyden mixing: rms(total) = 0.35325E-03 rms(broyden)= 0.35302E-03 rms(prec ) = 0.38174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6947 8.4965 5.6222 3.0633 2.3921 2.1149 1.5235 1.5235 1.0800 1.0800 1.1029 1.1029 0.3379 0.3379 1.1561 1.1561 0.9348 0.9348 0.9359 0.9359 0.8573 0.8573 0.8430 0.5884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.29525505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41058863 PAW double counting = 19010.03297945 -18865.56846849 entropy T*S EENTRO = 0.05046643 eigenvalues EBANDS = -2131.33903995 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01895274 eV energy without entropy = -383.06941917 energy(sigma->0) = -383.03577488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4134720E-04 (-0.1436982E-06) number of electron 184.0000026 magnetization augmentation part 6.1354986 magnetization Broyden mixing: rms(total) = 0.24200E-03 rms(broyden)= 0.24198E-03 rms(prec ) = 0.26413E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 8.5254 5.7844 3.1571 2.3959 2.3959 1.1114 1.1114 1.5268 1.5268 1.2275 1.2275 0.3379 0.3379 1.1339 1.1339 1.1836 0.9336 0.9336 0.9338 0.9338 0.5884 0.8278 0.8278 0.7989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.29711631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41049463 PAW double counting = 19010.11147025 -18865.64696969 entropy T*S EENTRO = 0.05046608 eigenvalues EBANDS = -2131.33711529 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01899409 eV energy without entropy = -383.06946017 energy(sigma->0) = -383.03581611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.4321840E-04 (-0.2775010E-06) number of electron 184.0000026 magnetization augmentation part 6.1355406 magnetization Broyden mixing: rms(total) = 0.11660E-03 rms(broyden)= 0.11636E-03 rms(prec ) = 0.13306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7090 8.6576 5.9632 3.4414 2.4862 2.4862 1.9183 1.1007 1.1007 1.2240 1.2240 0.3379 0.3379 1.0692 1.0692 1.2232 1.2232 0.9282 0.9282 1.1106 0.5884 0.9086 0.9086 0.8308 0.8308 0.8285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.30050896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41027899 PAW double counting = 19010.05408711 -18865.58951779 entropy T*S EENTRO = 0.05047070 eigenvalues EBANDS = -2131.33362360 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01903730 eV energy without entropy = -383.06950801 energy(sigma->0) = -383.03586087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1649144E-04 (-0.8677542E-07) number of electron 184.0000026 magnetization augmentation part 6.1355391 magnetization Broyden mixing: rms(total) = 0.12767E-03 rms(broyden)= 0.12761E-03 rms(prec ) = 0.13771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7110 8.6759 6.2705 3.7326 2.4959 2.4959 1.6722 1.0424 1.0424 1.1955 1.1955 1.3755 1.3755 1.1816 1.1816 0.3379 0.3379 1.0796 1.0796 0.9329 0.9329 0.5884 0.8976 0.8976 0.8311 0.8311 0.8057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.30736604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41033679 PAW double counting = 19010.02632448 -18865.56177164 entropy T*S EENTRO = 0.05046806 eigenvalues EBANDS = -2131.32682169 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01905380 eV energy without entropy = -383.06952185 energy(sigma->0) = -383.03587648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1095825E-04 (-0.4313609E-07) number of electron 184.0000026 magnetization augmentation part 6.1355429 magnetization Broyden mixing: rms(total) = 0.13750E-03 rms(broyden)= 0.13747E-03 rms(prec ) = 0.14652E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7434 8.7708 6.5542 4.0634 2.6096 2.4083 1.8872 1.8872 1.1130 1.1130 1.2147 1.2147 0.3379 0.3379 1.0982 1.0982 1.2380 1.2380 1.1671 0.9308 0.9308 0.5884 0.9344 0.9344 0.8421 0.8421 0.9010 0.8153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.30838696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41027368 PAW double counting = 19010.00957487 -18865.54499819 entropy T*S EENTRO = 0.05046765 eigenvalues EBANDS = -2131.32577205 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01906475 eV energy without entropy = -383.06953240 energy(sigma->0) = -383.03588730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1152686E-04 (-0.4539456E-07) number of electron 184.0000026 magnetization augmentation part 6.1355357 magnetization Broyden mixing: rms(total) = 0.34206E-04 rms(broyden)= 0.34003E-04 rms(prec ) = 0.40280E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7541 8.8117 6.8842 4.4862 2.7038 2.3336 2.2423 1.6766 1.1227 1.1227 1.2175 1.2175 1.3678 1.3678 1.1152 1.1152 0.3379 0.3379 1.0313 1.0313 0.9311 0.9311 0.5884 0.9876 0.8536 0.8536 0.8266 0.8104 0.8104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.31232549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41030180 PAW double counting = 19010.07168268 -18865.60710945 entropy T*S EENTRO = 0.05046733 eigenvalues EBANDS = -2131.32186938 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01907628 eV energy without entropy = -383.06954361 energy(sigma->0) = -383.03589872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.4430955E-05 (-0.3037171E-07) number of electron 184.0000026 magnetization augmentation part 6.1355357 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14813.44807064 -Hartree energ DENC = -21172.31482373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.41035089 PAW double counting = 19010.08588104 -18865.62130863 entropy T*S EENTRO = 0.05046710 eigenvalues EBANDS = -2131.31942361 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.01908071 eV energy without entropy = -383.06954782 energy(sigma->0) = -383.03590308 -------------------------------------------------------------------------------------------------------- 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 -57.5061 2 -57.3788 3 -57.9313 4 -57.6585 5 -57.4476 6 -58.0579 7 -92.9936 8 -93.4522 9 -92.9757 10 -92.7697 11 -92.7937 12 -93.0787 13 -93.6246 14 -93.1428 15 -92.9236 16 -92.7810 17 -79.3162 18 -79.6613 19 -80.3937 20 -80.1838 21 -79.6219 22 -79.7576 23 -80.4788 24 -80.2786 25 -71.9762 26 -72.2633 27 -72.1229 28 -71.9735 29 -72.2274 30 -72.3788 31 -41.6524 32 -41.5510 33 -43.3566 34 -41.1676 35 -41.1261 36 -41.2340 37 -41.7422 38 -41.7751 39 -41.6995 40 -44.7144 41 -44.6306 42 -39.6502 43 -39.7873 44 -39.7318 45 -39.7331 46 -39.7037 47 -39.8062 48 -42.9393 49 -42.9482 50 -42.7130 51 -42.9043 52 -41.8388 53 -41.7339 54 -43.7063 55 -41.5027 56 -41.4438 57 -41.1970 58 -41.8203 59 -41.8349 60 -41.7665 61 -44.8041 62 -44.7376 63 -40.0122 64 -39.7802 65 -39.9487 66 -39.9896 67 -39.6541 68 -39.8440 69 -42.8590 70 -42.8347 71 -43.0993 72 -43.1211 E-fermi : -5.2266 XC(G=0): -1.0269 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0412 2.00000 2 -24.9606 2.00000 3 -24.5089 2.00000 4 -24.3984 2.00000 5 -24.2077 2.00000 6 -24.0326 2.00000 7 -23.6605 2.00000 8 -23.4985 2.00000 9 -20.6289 2.00000 10 -20.5469 2.00000 11 -20.3469 2.00000 12 -20.3353 2.00000 13 -19.5326 2.00000 14 -19.5212 2.00000 15 -17.3370 2.00000 16 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0.031 -0.006 -3.089 1.338 -0.075 -0.158 0.033 -0.008 -0.017 0.003 0.100 -0.075 1.591 -0.002 -0.005 0.137 -0.003 0.006 0.199 -0.158 -0.002 1.590 0.005 -0.003 0.132 -0.001 -0.034 0.033 -0.005 0.005 1.608 0.006 -0.001 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.132 -0.001 -0.001 0.011 -0.000 -0.006 0.003 0.006 -0.001 0.125 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 4781.87174 4332.22659 5699.33706 629.43153 -494.66936 1215.88076 Hartree 6762.81370 6455.36769 7954.13429 558.58901 -423.06874 1197.17473 E(xc) -723.92449 -724.32452 -724.24154 0.11035 -0.26899 -0.16368 Local -13530.30656-12778.81447-15625.89238 -1186.14599 898.37182 -2418.69696 n-local -65.23017 -61.42755 -62.62514 -0.73525 -0.05337 -2.13635 augment 10.78397 10.17159 9.86094 -0.24696 1.40594 0.04615 Kinetic 2745.40974 2742.58649 2725.65466 1.74193 17.62600 8.74065 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.8193258 -11.4514234 -11.0093692 2.7446117 -0.6566957 0.8453099 in kB -1.0359547 -2.0385790 -1.9598846 0.4885950 -0.1169048 0.1504818 external PRESSURE = -1.6781394 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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0.568E-13 -.213E-12 0.853E-13 -.325E+02 0.536E+02 0.352E+02 0.319E-04 -.359E-03 0.542E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50467 10.53105 4.92676 0.055955 -0.026625 0.009964 8.07128 7.92163 4.21372 0.017919 -0.006067 0.020239 4.16242 9.10460 3.44974 0.014978 -0.000936 -0.004685 19.46911 12.81768 7.25578 0.100763 0.255541 0.077762 16.71596 11.64267 7.59316 -0.619388 0.803849 -0.764249 17.80405 15.52172 7.24127 0.043067 -0.074186 0.022525 8.12072 9.78792 4.30485 -0.185441 -0.072690 -0.093488 5.10800 10.69782 3.71851 -0.038816 0.030854 0.028358 10.83859 10.78109 5.43681 -0.198539 -0.059923 -0.034253 13.38730 9.44350 5.27308 0.116406 0.125233 -0.017445 11.28092 8.41724 7.31773 -0.065396 -0.047038 0.154832 18.28136 11.54936 6.63158 -0.008594 -0.199218 -0.001117 19.26503 14.53702 6.57036 0.039143 0.072296 -0.054488 19.04342 8.44226 6.47884 0.107454 0.229940 0.357852 17.06934 6.42773 5.41804 0.265831 0.114810 0.489962 16.92395 7.33649 8.35321 -0.246968 0.204744 0.043224 8.49365 10.40999 2.81877 -0.041431 0.054937 -0.024728 9.28872 10.23290 5.37600 -0.102164 0.026665 0.122711 5.84285 11.23866 2.31423 -0.034715 0.005095 -0.040136 4.04081 11.90655 4.14328 -0.061463 0.015263 0.002057 17.94782 11.71306 5.01771 -0.032183 -0.126330 0.035893 18.81435 10.01958 6.90244 0.219521 -0.253033 -0.080955 19.13758 14.29884 4.91434 0.027319 0.009222 0.074326 20.66509 15.41138 6.79665 -0.002698 0.079791 -0.051641 11.83264 9.47397 6.03859 -0.079000 0.025695 -0.158936 10.41707 9.18230 8.60975 0.089935 0.005317 -0.108481 13.71280 11.15127 5.09421 0.772183 -0.568083 0.006966 17.66546 7.42739 6.77026 -0.110747 -0.256676 -0.619376 17.98223 7.71774 9.64275 0.736614 0.142054 0.504815 18.11547 5.17033 4.85369 -0.117177 0.133115 0.017688 6.16437 9.96164 5.80813 -0.016258 0.001104 0.012140 6.75311 11.54618 5.28483 -0.023114 -0.000907 -0.005023 7.74225 10.85379 2.36973 0.043630 -0.049024 0.039276 7.91308 7.45677 5.19864 -0.003959 0.019228 -0.000843 9.02200 7.53692 3.81200 -0.020845 0.018553 0.002581 7.26779 7.58548 3.54055 0.002245 -0.014489 -0.005011 3.36646 9.23449 2.70202 -0.026741 -0.010573 -0.029995 3.69473 8.75956 4.38524 -0.007742 -0.004956 0.005200 4.82585 8.29996 3.09919 0.003629 0.004758 -0.008774 5.28049 11.68561 1.66171 0.007504 0.000744 0.000211 3.19074 11.64828 4.53152 0.026715 -0.000212 -0.014524 11.32639 11.17486 4.09740 -0.180088 0.008890 -0.116913 10.84710 11.94794 6.37244 0.027925 -0.033778 -0.009493 14.26439 8.60274 6.14346 0.135366 0.006096 0.028060 13.50753 8.89503 3.87776 -0.196688 -0.034349 0.132108 10.34021 7.41878 6.74166 -0.049764 -0.069374 0.031577 12.48362 7.75134 7.90326 -0.039097 0.048104 -0.054793 9.47338 9.52021 8.43792 -0.068049 -0.015311 -0.025978 10.89168 9.80454 9.26125 0.055201 -0.039310 -0.023442 14.67143 11.30438 4.76333 -0.067942 0.363166 -0.132865 13.60243 11.63398 5.98121 0.147098 0.278234 0.272269 19.25699 12.83416 8.33966 0.254737 0.078328 0.021439 20.51505 12.51151 7.10250 0.054001 0.048957 0.025851 18.35582 12.49021 4.59104 0.013396 0.154526 0.003857 16.74172 11.61587 8.67873 0.187245 -0.058851 0.300692 16.28543 10.71683 7.21489 -0.842035 -0.279079 0.132315 16.09719 12.51738 7.25640 0.227895 -0.621409 0.257797 17.77611 16.53297 6.80338 0.047417 -0.038238 -0.016919 17.86577 15.63949 8.33645 0.020098 -0.019117 -0.040895 16.83321 15.04914 7.02168 0.089769 -0.048246 -0.018822 19.33907 15.05051 4.33472 -0.004162 0.011331 0.011885 20.66526 16.08006 7.49668 0.016510 0.064345 0.027172 19.36495 8.34804 5.03083 0.029521 -0.061893 -0.142450 20.21627 8.03054 7.30841 -0.019853 -0.096346 -0.089783 15.82358 5.79020 5.92314 -0.037709 -0.004031 0.005204 16.83092 7.28842 4.23948 -0.036153 0.107003 -0.135799 15.80499 8.32925 8.48536 0.082999 -0.110903 -0.062775 16.40716 5.95157 8.53046 0.005131 -0.063565 -0.019760 18.16717 8.69775 9.89117 -0.114610 -0.438285 -0.125678 18.80474 7.13724 9.86362 -0.452798 0.302368 -0.145100 18.85086 5.39353 4.18993 0.060000 0.013900 -0.055635 18.39641 4.40517 5.45923 0.007203 -0.061004 0.056438 ----------------------------------------------------------------------------------- total drift: -0.000382 -0.017576 0.029015 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.0190807120 eV energy without entropy= -383.0695478156 energy(sigma->0) = -383.03590308 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.495 0.013 2.180 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.673 1.504 0.013 2.191 5 0.673 1.518 0.017 2.209 6 0.671 1.498 0.017 2.186 7 0.667 0.964 0.337 1.968 8 0.673 0.961 0.319 1.954 9 0.680 0.967 0.271 1.918 10 0.684 0.985 0.234 1.903 11 0.679 0.980 0.235 1.894 12 0.670 0.982 0.350 2.002 13 0.671 0.954 0.315 1.940 14 0.673 0.963 0.273 1.910 15 0.679 0.974 0.228 1.881 16 0.680 0.985 0.242 1.907 17 1.243 2.949 0.010 4.203 18 1.237 2.976 0.005 4.218 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.952 0.010 4.205 22 1.234 2.979 0.004 4.218 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.011 4.201 25 0.974 2.203 0.006 3.183 26 0.965 2.229 0.014 3.208 27 0.982 2.205 0.016 3.202 28 0.974 2.188 0.006 3.168 29 0.960 2.232 0.013 3.206 30 0.964 2.234 0.014 3.212 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 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.150 0.001 0.000 0.151 46 0.153 0.001 0.000 0.153 47 0.151 0.001 0.000 0.151 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.159 0.004 0.000 0.164 51 0.163 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 0.150 0.006 0.000 0.156 55 0.164 0.002 0.000 0.166 56 0.164 0.002 0.000 0.166 57 0.158 0.002 0.000 0.160 58 0.161 0.002 0.000 0.163 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 0.162 63 0.153 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.151 68 0.152 0.001 0.000 0.153 69 0.158 0.004 0.000 0.162 70 0.158 0.004 0.000 0.162 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.13 55.79 3.05 91.96 total amount of memory used by VASP MPI-rank0 563021. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7989. 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): 702.662 User time (sec): 613.566 System time (sec): 89.095 Elapsed time (sec): 704.260 Maximum memory used (kb): 1304356. Average memory used (kb): N/A Minor page faults: 387121 Major page faults: 0 Voluntary context switches: 12511