vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.28 22:40:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88 5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87 6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88 13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75 16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76 17 0.274 0.524 0.174- 33 0.98 7 1.65 18 0.302 0.512 0.343- 9 1.65 7 1.65 19 0.185 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.260- 41 0.97 8 1.67 21 0.611 0.582 0.341- 54 0.98 12 1.65 22 0.633 0.499 0.475- 14 1.64 12 1.65 23 0.646 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72 30 0.614 0.257 0.339- 71 1.02 72 1.02 15 1.73 31 0.196 0.500 0.373- 1 1.10 32 0.215 0.579 0.338- 1 1.10 33 0.249 0.544 0.144- 17 0.98 34 0.254 0.375 0.331- 2 1.10 35 0.291 0.379 0.238- 2 1.10 36 0.233 0.381 0.220- 2 1.10 37 0.103 0.463 0.165- 3 1.10 38 0.114 0.439 0.277- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.097 0.586 0.286- 20 0.97 42 0.369 0.560 0.258- 9 1.49 43 0.352 0.599 0.409- 9 1.49 44 0.466 0.424 0.402- 10 1.50 45 0.444 0.459 0.252- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.478 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.571 0.309- 27 1.02 51 0.470 0.578 0.415- 27 1.02 52 0.648 0.639 0.572- 4 1.10 53 0.687 0.619 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.556 0.570 0.572- 5 1.10 56 0.534 0.543 0.468- 5 1.10 57 0.542 0.630 0.489- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.780 0.571- 6 1.10 60 0.571 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.537 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.578- 16 1.49 68 0.556 0.296 0.583- 16 1.49 69 0.615 0.433 0.674- 29 1.02 70 0.636 0.355 0.672- 29 1.02 71 0.638 0.268 0.295- 30 1.02 72 0.623 0.219 0.381- 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) 0.207671780 0.528221400 0.314025870 0.259637270 0.398058390 0.265165120 0.129439030 0.457018920 0.215274640 0.652524920 0.637582530 0.498680040 0.555933030 0.579885620 0.499775670 0.602582610 0.774670400 0.498527200 0.261612570 0.491256090 0.272175380 0.160965880 0.536746300 0.233055220 0.353056350 0.540434480 0.348242170 0.442250190 0.476002060 0.349042660 0.367416580 0.423339920 0.472676110 0.613032940 0.573741740 0.450745600 0.650157600 0.724219290 0.453812280 0.643344700 0.421125220 0.447125460 0.578451490 0.319733720 0.376732860 0.573355410 0.365637720 0.571766900 0.274236390 0.524469360 0.174435440 0.301557450 0.511523510 0.343194080 0.185469520 0.562539330 0.138751860 0.125620600 0.597914530 0.259885110 0.610766050 0.582020500 0.341098180 0.632718050 0.498983480 0.475015740 0.645837190 0.713486630 0.343360120 0.697803340 0.765575760 0.469488570 0.387802660 0.477526830 0.389876710 0.338303520 0.461173870 0.558082820 0.464221360 0.555734630 0.355228340 0.598008690 0.368929130 0.465240210 0.608548470 0.384387720 0.658695540 0.613502960 0.257037150 0.339471960 0.196053320 0.499628750 0.372532630 0.215485760 0.579060160 0.338227820 0.248654390 0.544456320 0.143694240 0.254481830 0.375124300 0.331052960 0.291363360 0.379085860 0.238367690 0.232861560 0.380962150 0.220452720 0.102916860 0.463179970 0.165226320 0.113906180 0.439253700 0.277445650 0.151846840 0.417220100 0.191648500 0.166991770 0.585651110 0.095511340 0.097243600 0.585536920 0.285992810 0.369454670 0.560422160 0.258307850 0.351924960 0.599319120 0.409331920 0.466260840 0.423572990 0.401660220 0.444350810 0.458676430 0.252226260 0.335931280 0.374170650 0.432417680 0.406883830 0.389105700 0.511993410 0.306680280 0.477633720 0.547149100 0.354327120 0.491538060 0.602114770 0.487081220 0.570650370 0.309169720 0.470038820 0.577860330 0.415190730 0.648385330 0.639122920 0.571755600 0.686585540 0.618758110 0.486219760 0.623066070 0.624383610 0.319295670 0.556113140 0.569911710 0.571919880 0.533853360 0.542940710 0.467997600 0.541511640 0.629860580 0.488956270 0.601836420 0.825109000 0.469155140 0.604647090 0.780194890 0.571457970 0.570520560 0.750502650 0.483326560 0.653888600 0.750861910 0.305407250 0.698132720 0.800626160 0.514104790 0.654890890 0.416059010 0.350393620 0.682522060 0.400739280 0.501909150 0.536682690 0.287697940 0.409623190 0.570296000 0.362582950 0.297155550 0.536166060 0.415027850 0.577925600 0.556132560 0.296235640 0.583451960 0.615134620 0.432978710 0.673658220 0.635562510 0.355278570 0.671785250 0.638122910 0.268086620 0.295224370 0.623059180 0.219259070 0.380722560 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) 0.20767178 0.52822140 0.31402587 0.25963727 0.39805839 0.26516512 0.12943903 0.45701892 0.21527464 0.65252492 0.63758253 0.49868004 0.55593303 0.57988562 0.49977567 0.60258261 0.77467040 0.49852720 0.26161257 0.49125609 0.27217538 0.16096588 0.53674630 0.23305522 0.35305635 0.54043448 0.34824217 0.44225019 0.47600206 0.34904266 0.36741658 0.42333992 0.47267611 0.61303294 0.57374174 0.45074560 0.65015760 0.72421929 0.45381228 0.64334470 0.42112522 0.44712546 0.57845149 0.31973372 0.37673286 0.57335541 0.36563772 0.57176690 0.27423639 0.52446936 0.17443544 0.30155745 0.51152351 0.34319408 0.18546952 0.56253933 0.13875186 0.12562060 0.59791453 0.25988511 0.61076605 0.58202050 0.34109818 0.63271805 0.49898348 0.47501574 0.64583719 0.71348663 0.34336012 0.69780334 0.76557576 0.46948857 0.38780266 0.47752683 0.38987671 0.33830352 0.46117387 0.55808282 0.46422136 0.55573463 0.35522834 0.59800869 0.36892913 0.46524021 0.60854847 0.38438772 0.65869554 0.61350296 0.25703715 0.33947196 0.19605332 0.49962875 0.37253263 0.21548576 0.57906016 0.33822782 0.24865439 0.54445632 0.14369424 0.25448183 0.37512430 0.33105296 0.29136336 0.37908586 0.23836769 0.23286156 0.38096215 0.22045272 0.10291686 0.46317997 0.16522632 0.11390618 0.43925370 0.27744565 0.15184684 0.41722010 0.19164850 0.16699177 0.58565111 0.09551134 0.09724360 0.58553692 0.28599281 0.36945467 0.56042216 0.25830785 0.35192496 0.59931912 0.40933192 0.46626084 0.42357299 0.40166022 0.44435081 0.45867643 0.25222626 0.33593128 0.37417065 0.43241768 0.40688383 0.38910570 0.51199341 0.30668028 0.47763372 0.54714910 0.35432712 0.49153806 0.60211477 0.48708122 0.57065037 0.30916972 0.47003882 0.57786033 0.41519073 0.64838533 0.63912292 0.57175560 0.68658554 0.61875811 0.48621976 0.62306607 0.62438361 0.31929567 0.55611314 0.56991171 0.57191988 0.53385336 0.54294071 0.46799760 0.54151164 0.62986058 0.48895627 0.60183642 0.82510900 0.46915514 0.60464709 0.78019489 0.57145797 0.57052056 0.75050265 0.48332656 0.65388860 0.75086191 0.30540725 0.69813272 0.80062616 0.51410479 0.65489089 0.41605901 0.35039362 0.68252206 0.40073928 0.50190915 0.53668269 0.28769794 0.40962319 0.57029600 0.36258295 0.29715555 0.53616606 0.41502785 0.57792560 0.55613256 0.29623564 0.58345196 0.61513462 0.43297871 0.67365822 0.63556251 0.35527857 0.67178525 0.63812291 0.26808662 0.29522437 0.62305918 0.21925907 0.38072256 position of ions in cartesian coordinates (Angst): 6.23015340 10.56442800 4.71038805 7.78911810 7.96116780 3.97747680 3.88317090 9.14037840 3.22911960 19.57574760 12.75165060 7.48020060 16.67799090 11.59771240 7.49663505 18.07747830 15.49340800 7.47790800 7.84837710 9.82512180 4.08263070 4.82897640 10.73492600 3.49582830 10.59169050 10.80868960 5.22363255 13.26750570 9.52004120 5.23563990 11.02249740 8.46679840 7.09014165 18.39098820 11.47483480 6.76118400 19.50472800 14.48438580 6.80718420 19.30034100 8.42250440 6.70688190 17.35354470 6.39467440 5.65099290 17.20066230 7.31275440 8.57650350 8.22709170 10.48938720 2.61653160 9.04672350 10.23047020 5.14791120 5.56408560 11.25078660 2.08127790 3.76861800 11.95829060 3.89827665 18.32298150 11.64041000 5.11647270 18.98154150 9.97966960 7.12523610 19.37511570 14.26973260 5.15040180 20.93410020 15.31151520 7.04232855 11.63407980 9.55053660 5.84815065 10.14910560 9.22347740 8.37124230 13.92664080 11.11469260 5.32842510 17.94026070 7.37858260 6.97860315 18.25645410 7.68775440 9.88043310 18.40508880 5.14074300 5.09207940 5.88159960 9.99257500 5.58798945 6.46457280 11.58120320 5.07341730 7.45963170 10.88912640 2.15541360 7.63445490 7.50248600 4.96579440 8.74090080 7.58171720 3.57551535 6.98584680 7.61924300 3.30679080 3.08750580 9.26359940 2.47839480 3.41718540 8.78507400 4.16168475 4.55540520 8.34440200 2.87472750 5.00975310 11.71302220 1.43267010 2.91730800 11.71073840 4.28989215 11.08364010 11.20844320 3.87461775 10.55774880 11.98638240 6.13997880 13.98782520 8.47145980 6.02490330 13.33052430 9.17352860 3.78339390 10.07793840 7.48341300 6.48626520 12.20651490 7.78211400 7.67990115 9.20040840 9.55267440 8.20723650 10.62981360 9.83076120 9.03172155 14.61243660 11.41300740 4.63754580 14.10116460 11.55720660 6.22786095 19.45155990 12.78245840 8.57633400 20.59756620 12.37516220 7.29329640 18.69198210 12.48767220 4.78943505 16.68339420 11.39823420 8.57879820 16.01560080 10.85881420 7.01996400 16.24534920 12.59721160 7.33434405 18.05509260 16.50218000 7.03732710 18.13941270 15.60389780 8.57186955 17.11561680 15.01005300 7.24989840 19.61665800 15.01723820 4.58110875 20.94398160 16.01252320 7.71157185 19.64672670 8.32118020 5.25590430 20.47566180 8.01478560 7.52863725 16.10048070 5.75395880 6.14434785 17.10888000 7.25165900 4.45733325 16.08498180 8.30055700 8.66888400 16.68397680 5.92471280 8.75177940 18.45403860 8.65957420 10.10487330 19.06687530 7.10557140 10.07677875 19.14368730 5.36173240 4.42836555 18.69177540 4.38518140 5.71083840 -------------------------------------------------------------------------------------------------------- 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 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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 2381 Maximum index for augmentation-charges 1421 (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) : 0.1448730E+04 (-0.4419391E+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 = 14193.50223675 -Hartree energ DENC = -19711.93753634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83932940 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.00184347 eigenvalues EBANDS = -1102.52567387 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.73015160 eV energy without entropy = 1448.72830813 energy(sigma->0) = 1448.72953711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1223999E+04 (-0.1148267E+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 = 14193.50223675 -Hartree energ DENC = -19711.93753634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83932940 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03399282 eigenvalues EBANDS = -2326.55636357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.73161125 eV energy without entropy = 224.69761843 energy(sigma->0) = 224.72028031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871474E+03 (-0.5834793E+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 = 14193.50223675 -Hartree energ DENC = -19711.93753634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83932940 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02531041 eigenvalues EBANDS = -2913.69508346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.41579105 eV energy without entropy = -362.44110147 energy(sigma->0) = -362.42422786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7094979E+02 (-0.7071678E+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 = 14193.50223675 -Hartree energ DENC = -19711.93753634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83932940 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03931726 eigenvalues EBANDS = -2984.65887994 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.36558068 eV energy without entropy = -433.40489795 energy(sigma->0) = -433.37868644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1590852E+01 (-0.1588134E+01) number of electron 183.9999962 magnetization augmentation part 8.2851035 magnetization Broyden mixing: rms(total) = 0.42598E+01 rms(broyden)= 0.42573E+01 rms(prec ) = 0.44197E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -19711.93753634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.83932940 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03949891 eigenvalues EBANDS = -2986.24991367 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.95643276 eV energy without entropy = -434.99593167 energy(sigma->0) = -434.96959907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4591082E+02 (-0.1478930E+02) number of electron 183.9999972 magnetization augmentation part 6.3924726 magnetization Broyden mixing: rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01 rms(prec ) = 0.21182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 1.1510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20140.39748643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.13272465 PAW double counting = 10120.28227026 -9974.78860279 entropy T*S EENTRO = 0.04983536 eigenvalues EBANDS = -2532.06829892 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.04561553 eV energy without entropy = -389.09545089 energy(sigma->0) = -389.06222731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3441606E+01 (-0.1376283E+01) number of electron 183.9999972 magnetization augmentation part 6.0992848 magnetization Broyden mixing: rms(total) = 0.10403E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10655E+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 = 14193.50223675 -Hartree energ DENC = -20283.39240978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.33924916 PAW double counting = 15012.78105311 -14868.00854030 entropy T*S EENTRO = 0.02763389 eigenvalues EBANDS = -2393.09493758 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.60400915 eV energy without entropy = -385.63164304 energy(sigma->0) = -385.61322045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1467611E+01 (-0.2159421E+00) number of electron 183.9999971 magnetization augmentation part 6.1959713 magnetization Broyden mixing: rms(total) = 0.43459E+00 rms(broyden)= 0.43451E+00 rms(prec ) = 0.45406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4731 2.2709 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20356.31290537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.29859811 PAW double counting = 17223.98680293 -17079.42259585 entropy T*S EENTRO = 0.03925000 eigenvalues EBANDS = -2322.46949008 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.13639792 eV energy without entropy = -384.17564791 energy(sigma->0) = -384.14948125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5396743E+00 (-0.1732954E+00) number of electron 183.9999970 magnetization augmentation part 6.1680727 magnetization Broyden mixing: rms(total) = 0.13777E+00 rms(broyden)= 0.13761E+00 rms(prec ) = 0.15620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3087 2.2861 1.0955 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20439.09665190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.49451499 PAW double counting = 18913.35017909 -18769.09556702 entropy T*S EENTRO = 0.02296358 eigenvalues EBANDS = -2243.01610468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.59672360 eV energy without entropy = -383.61968718 energy(sigma->0) = -383.60437812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7265154E-01 (-0.2689265E-01) number of electron 183.9999970 magnetization augmentation part 6.1603460 magnetization Broyden mixing: rms(total) = 0.10381E+00 rms(broyden)= 0.10364E+00 rms(prec ) = 0.12077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 2.3102 1.0632 1.0632 0.7783 0.7783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20455.53520209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.91548271 PAW double counting = 18972.90835711 -18828.62336529 entropy T*S EENTRO = 0.03525627 eigenvalues EBANDS = -2226.96854311 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.52407205 eV energy without entropy = -383.55932833 energy(sigma->0) = -383.53582414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1947810E-01 (-0.3050128E-01) number of electron 183.9999971 magnetization augmentation part 6.1553484 magnetization Broyden mixing: rms(total) = 0.99031E-01 rms(broyden)= 0.98837E-01 rms(prec ) = 0.11652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 2.2480 1.3301 1.0979 1.0979 0.9101 0.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20465.02630438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.13575035 PAW double counting = 19000.65089300 -18856.34256976 entropy T*S EENTRO = 0.03924012 eigenvalues EBANDS = -2217.70554563 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.50459395 eV energy without entropy = -383.54383407 energy(sigma->0) = -383.51767399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2431160E-01 (-0.2457315E-01) number of electron 183.9999971 magnetization augmentation part 6.1590596 magnetization Broyden mixing: rms(total) = 0.95336E-01 rms(broyden)= 0.95067E-01 rms(prec ) = 0.10867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 2.1054 1.8240 1.0613 1.0613 0.7297 0.7297 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20479.61805565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.35569971 PAW double counting = 18982.69895343 -18838.33447607 entropy T*S EENTRO = 0.04491844 eigenvalues EBANDS = -2203.37126455 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48028235 eV energy without entropy = -383.52520078 energy(sigma->0) = -383.49525516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1915777E-01 (-0.1533659E-01) number of electron 183.9999970 magnetization augmentation part 6.1542999 magnetization Broyden mixing: rms(total) = 0.64446E-01 rms(broyden)= 0.64155E-01 rms(prec ) = 0.77178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1008 2.1220 2.1220 1.0908 1.0908 0.7442 0.7442 0.4463 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20488.79732512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.52581645 PAW double counting = 18974.52784641 -18830.14265318 entropy T*S EENTRO = 0.04537664 eigenvalues EBANDS = -2194.36412813 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46112458 eV energy without entropy = -383.50650122 energy(sigma->0) = -383.47625012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1115346E-01 (-0.2574320E-02) number of electron 183.9999971 magnetization augmentation part 6.1527024 magnetization Broyden mixing: rms(total) = 0.33274E-01 rms(broyden)= 0.33123E-01 rms(prec ) = 0.44318E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2095 2.6161 2.6161 1.0985 1.0985 0.8909 0.8909 0.8570 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20500.79378966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.72257105 PAW double counting = 18967.59199192 -18823.18007692 entropy T*S EENTRO = 0.04357666 eigenvalues EBANDS = -2182.57818652 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44997112 eV energy without entropy = -383.49354778 energy(sigma->0) = -383.46449667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2900740E-02 (-0.1573080E-02) number of electron 183.9999971 magnetization augmentation part 6.1503049 magnetization Broyden mixing: rms(total) = 0.20077E-01 rms(broyden)= 0.20019E-01 rms(prec ) = 0.27474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 2.8278 2.6523 1.1345 1.1345 1.0503 0.8892 0.8892 0.5657 0.4239 0.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20520.12090448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00364192 PAW double counting = 18943.48476031 -18799.03520299 entropy T*S EENTRO = 0.04426623 eigenvalues EBANDS = -2163.56757371 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44707038 eV energy without entropy = -383.49133661 energy(sigma->0) = -383.46182579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4830689E-02 (-0.5722864E-03) number of electron 183.9999971 magnetization augmentation part 6.1490823 magnetization Broyden mixing: rms(total) = 0.19409E-01 rms(broyden)= 0.19391E-01 rms(prec ) = 0.24907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2189 3.3399 2.5506 1.1394 1.1394 0.9792 0.9792 0.9656 0.7452 0.7452 0.4122 0.4122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20526.66356403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.07434953 PAW double counting = 18932.79382826 -18788.33890149 entropy T*S EENTRO = 0.04573326 eigenvalues EBANDS = -2157.10728895 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45190107 eV energy without entropy = -383.49763433 energy(sigma->0) = -383.46714549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7799832E-02 (-0.3031558E-03) number of electron 183.9999971 magnetization augmentation part 6.1485801 magnetization Broyden mixing: rms(total) = 0.13880E-01 rms(broyden)= 0.13842E-01 rms(prec ) = 0.17983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2501 3.7442 2.4936 1.2496 1.2249 1.2249 1.0121 1.0121 0.7965 0.7965 0.6127 0.4171 0.4171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20534.41321285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13216327 PAW double counting = 18914.22693807 -18769.76225230 entropy T*S EENTRO = 0.04763615 eigenvalues EBANDS = -2149.43491558 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45970090 eV energy without entropy = -383.50733705 energy(sigma->0) = -383.47557962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.7941194E-02 (-0.2441569E-03) number of electron 183.9999971 magnetization augmentation part 6.1480797 magnetization Broyden mixing: rms(total) = 0.10998E-01 rms(broyden)= 0.10973E-01 rms(prec ) = 0.14031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 3.8843 2.5067 1.4092 1.4092 0.9658 0.9658 1.0009 1.0009 0.7897 0.7897 0.5907 0.4165 0.4165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20540.05406151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17319882 PAW double counting = 18909.06003388 -18764.59485436 entropy T*S EENTRO = 0.04993412 eigenvalues EBANDS = -2143.84583539 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46764210 eV energy without entropy = -383.51757622 energy(sigma->0) = -383.48428680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5993121E-02 (-0.2064360E-03) number of electron 183.9999971 magnetization augmentation part 6.1480223 magnetization Broyden mixing: rms(total) = 0.11393E-01 rms(broyden)= 0.11379E-01 rms(prec ) = 0.13660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 4.0043 2.5673 1.8837 1.0876 1.0876 1.2302 1.0397 1.0397 0.8644 0.8644 0.6317 0.6317 0.4173 0.4173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20542.73762592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.17891449 PAW double counting = 18908.27905480 -18763.81416994 entropy T*S EENTRO = 0.05103398 eigenvalues EBANDS = -2141.17478496 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47363522 eV energy without entropy = -383.52466919 energy(sigma->0) = -383.49064654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.7190983E-02 (-0.3051907E-03) number of electron 183.9999971 magnetization augmentation part 6.1476137 magnetization Broyden mixing: rms(total) = 0.16468E-01 rms(broyden)= 0.16437E-01 rms(prec ) = 0.17957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 4.2683 2.5060 2.1421 1.2662 1.0265 1.0265 0.9984 0.9984 0.8142 0.8142 0.7381 0.7381 0.5920 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20545.26763791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18295541 PAW double counting = 18910.58450842 -18766.12063687 entropy T*S EENTRO = 0.04968746 eigenvalues EBANDS = -2138.65364505 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48082620 eV energy without entropy = -383.53051366 energy(sigma->0) = -383.49738869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6709400E-03 (-0.1267726E-03) number of electron 183.9999971 magnetization augmentation part 6.1480461 magnetization Broyden mixing: rms(total) = 0.81406E-02 rms(broyden)= 0.81253E-02 rms(prec ) = 0.91929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2476 4.5640 2.5451 2.2762 0.9972 0.9972 1.2513 1.0576 1.0576 0.8582 0.8582 0.7807 0.7807 0.4172 0.4172 0.5515 0.5515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20546.29365030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18952589 PAW double counting = 18909.96059318 -18765.49579948 entropy T*S EENTRO = 0.05033670 eigenvalues EBANDS = -2137.63644548 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48149714 eV energy without entropy = -383.53183384 energy(sigma->0) = -383.49827604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.2414183E-02 (-0.4886441E-04) number of electron 183.9999971 magnetization augmentation part 6.1480725 magnetization Broyden mixing: rms(total) = 0.75765E-02 rms(broyden)= 0.75609E-02 rms(prec ) = 0.88541E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3395 5.6071 2.8245 2.4446 1.2991 1.2991 1.2129 1.0437 1.0437 0.7978 0.7978 0.8116 0.8116 0.6746 0.6746 0.5954 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20547.41608665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19450923 PAW double counting = 18910.20765501 -18765.74260640 entropy T*S EENTRO = 0.05063027 eigenvalues EBANDS = -2136.52195513 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48391132 eV energy without entropy = -383.53454159 energy(sigma->0) = -383.50078808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4995260E-02 (-0.9173953E-04) number of electron 183.9999971 magnetization augmentation part 6.1477799 magnetization Broyden mixing: rms(total) = 0.66383E-02 rms(broyden)= 0.66187E-02 rms(prec ) = 0.73637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 6.1619 2.8287 2.4063 1.5168 1.5168 1.1909 1.0479 1.0479 0.9030 0.9030 0.8764 0.8764 0.6139 0.6139 0.4170 0.4170 0.6138 0.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20549.06915877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19600187 PAW double counting = 18912.82213942 -18768.35655531 entropy T*S EENTRO = 0.04985873 eigenvalues EBANDS = -2134.87513488 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48890658 eV energy without entropy = -383.53876531 energy(sigma->0) = -383.50552616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2699767E-02 (-0.1905348E-04) number of electron 183.9999971 magnetization augmentation part 6.1477406 magnetization Broyden mixing: rms(total) = 0.39982E-02 rms(broyden)= 0.39943E-02 rms(prec ) = 0.45381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 6.8546 3.2242 2.3141 1.9152 1.2336 1.2336 1.1484 1.1484 1.0097 1.0097 0.8539 0.8539 0.6078 0.6078 0.7372 0.7372 0.5885 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20549.70206670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19551805 PAW double counting = 18913.34530010 -18768.87884736 entropy T*S EENTRO = 0.05018171 eigenvalues EBANDS = -2134.24563449 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49160635 eV energy without entropy = -383.54178806 energy(sigma->0) = -383.50833359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3315578E-02 (-0.2318659E-04) number of electron 183.9999971 magnetization augmentation part 6.1477477 magnetization Broyden mixing: rms(total) = 0.25142E-02 rms(broyden)= 0.25036E-02 rms(prec ) = 0.27578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4464 7.1591 3.4473 2.3537 2.3537 1.4029 1.4029 1.1286 1.0389 1.0389 0.8905 0.8905 0.8287 0.8287 0.7538 0.7538 0.6009 0.4170 0.4170 0.6102 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.23315455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.19055222 PAW double counting = 18915.93260344 -18771.46578165 entropy T*S EENTRO = 0.05016848 eigenvalues EBANDS = -2133.71325222 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49492193 eV energy without entropy = -383.54509041 energy(sigma->0) = -383.51164476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1321976E-02 (-0.8515202E-05) number of electron 183.9999971 magnetization augmentation part 6.1477728 magnetization Broyden mixing: rms(total) = 0.28195E-02 rms(broyden)= 0.28132E-02 rms(prec ) = 0.30605E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 7.3378 3.3815 2.3036 2.3036 1.4443 1.4443 1.1958 1.1958 0.9235 0.9235 0.9761 0.9761 0.9064 0.9064 0.6044 0.6044 0.7173 0.7173 0.6068 0.4170 0.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.39077724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18863802 PAW double counting = 18916.19348961 -18771.72614653 entropy T*S EENTRO = 0.05025798 eigenvalues EBANDS = -2133.55564809 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49624390 eV energy without entropy = -383.54650189 energy(sigma->0) = -383.51299656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.8588679E-03 (-0.4893263E-05) number of electron 183.9999971 magnetization augmentation part 6.1478010 magnetization Broyden mixing: rms(total) = 0.22956E-02 rms(broyden)= 0.22897E-02 rms(prec ) = 0.25164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4754 7.7029 3.9100 2.2903 2.2903 1.5131 1.5131 1.5078 1.0644 1.0644 0.9801 0.9801 0.9063 0.8831 0.8831 0.8077 0.8077 0.6962 0.6013 0.4170 0.4170 0.6111 0.6111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.44104511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18651287 PAW double counting = 18914.84695159 -18770.37922503 entropy T*S EENTRO = 0.05037320 eigenvalues EBANDS = -2133.50461263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49710277 eV energy without entropy = -383.54747597 energy(sigma->0) = -383.51389384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5567166E-03 (-0.2234644E-05) number of electron 183.9999971 magnetization augmentation part 6.1478026 magnetization Broyden mixing: rms(total) = 0.16895E-02 rms(broyden)= 0.16877E-02 rms(prec ) = 0.18652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 7.9305 4.5796 2.5088 2.5088 1.4789 1.4789 1.4821 1.1709 1.1709 1.0730 1.0730 0.9210 0.9210 0.8312 0.8312 0.6085 0.6085 0.8064 0.8064 0.4170 0.4170 0.6649 0.6023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.51422206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18572760 PAW double counting = 18915.40681499 -18770.93929553 entropy T*S EENTRO = 0.05032402 eigenvalues EBANDS = -2133.43095086 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49765949 eV energy without entropy = -383.54798351 energy(sigma->0) = -383.51443416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.3765030E-03 (-0.2344731E-05) number of electron 183.9999971 magnetization augmentation part 6.1477575 magnetization Broyden mixing: rms(total) = 0.70389E-03 rms(broyden)= 0.69945E-03 rms(prec ) = 0.77328E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 8.1379 4.8772 2.5860 2.5860 1.7201 1.7201 1.6052 0.9418 0.9418 1.1304 1.1304 1.0233 1.0233 0.8487 0.8487 0.6085 0.6085 0.8268 0.8268 0.8137 0.4170 0.4170 0.6807 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.54490301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18485175 PAW double counting = 18915.55308831 -18771.08578479 entropy T*S EENTRO = 0.05023982 eigenvalues EBANDS = -2133.39947041 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49803599 eV energy without entropy = -383.54827581 energy(sigma->0) = -383.51478260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1413779E-03 (-0.6054716E-06) number of electron 183.9999971 magnetization augmentation part 6.1477275 magnetization Broyden mixing: rms(total) = 0.45027E-03 rms(broyden)= 0.44790E-03 rms(prec ) = 0.49758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5688 8.3085 5.2545 2.6708 2.6708 1.8877 1.8877 1.7489 1.2414 1.0850 1.0850 0.9579 0.9579 1.0036 1.0036 0.8549 0.8549 0.6086 0.6086 0.7874 0.7874 0.4170 0.4170 0.8260 0.6920 0.6022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.56581343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18483233 PAW double counting = 18915.64152145 -18771.17437602 entropy T*S EENTRO = 0.05020927 eigenvalues EBANDS = -2133.37849333 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49817737 eV energy without entropy = -383.54838664 energy(sigma->0) = -383.51491379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1215385E-03 (-0.7038737E-06) number of electron 183.9999971 magnetization augmentation part 6.1477038 magnetization Broyden mixing: rms(total) = 0.76565E-03 rms(broyden)= 0.76442E-03 rms(prec ) = 0.84294E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5663 8.4046 5.5200 2.7778 2.6741 1.7504 1.7504 1.6743 1.6743 1.0721 1.0721 0.9498 0.9498 1.0455 1.0455 0.8724 0.8724 0.6086 0.6086 0.8198 0.8198 0.4170 0.4170 0.8258 0.8258 0.6746 0.6018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.58735441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18469531 PAW double counting = 18915.56943833 -18771.10240572 entropy T*S EENTRO = 0.05016654 eigenvalues EBANDS = -2133.35678130 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49829891 eV energy without entropy = -383.54846544 energy(sigma->0) = -383.51502109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.4579948E-04 (-0.2096959E-06) number of electron 183.9999971 magnetization augmentation part 6.1477010 magnetization Broyden mixing: rms(total) = 0.61832E-03 rms(broyden)= 0.61797E-03 rms(prec ) = 0.67453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5778 8.5124 5.7363 2.8658 2.6521 2.0826 2.0826 1.6131 1.6131 1.0886 1.0886 0.9698 0.9698 1.0812 1.0812 0.8714 0.8714 0.6087 0.6087 0.8022 0.8022 0.8600 0.8600 0.4170 0.4170 0.7529 0.6890 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.60193537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18481940 PAW double counting = 18915.54149779 -18771.07445877 entropy T*S EENTRO = 0.05016045 eigenvalues EBANDS = -2133.34237055 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49834471 eV energy without entropy = -383.54850516 energy(sigma->0) = -383.51506486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3105400E-04 (-0.1425700E-06) number of electron 183.9999971 magnetization augmentation part 6.1477076 magnetization Broyden mixing: rms(total) = 0.37950E-03 rms(broyden)= 0.37906E-03 rms(prec ) = 0.41501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5936 8.6014 5.8532 3.1326 2.6616 2.1663 2.1663 1.6292 1.6292 1.2071 1.2071 1.0649 1.0649 0.9538 0.9538 0.6086 0.6086 0.8684 0.8684 1.0198 1.0198 0.4170 0.4170 0.8087 0.8087 0.8368 0.7609 0.6019 0.6847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.61137356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18484111 PAW double counting = 18915.54340754 -18771.07636172 entropy T*S EENTRO = 0.05017272 eigenvalues EBANDS = -2133.33300418 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49837576 eV energy without entropy = -383.54854848 energy(sigma->0) = -383.51510000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.2308205E-04 (-0.1572411E-06) number of electron 183.9999971 magnetization augmentation part 6.1477165 magnetization Broyden mixing: rms(total) = 0.12493E-03 rms(broyden)= 0.12395E-03 rms(prec ) = 0.14151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6103 8.6830 6.2951 3.4891 2.3899 2.3899 1.7903 1.7903 1.8021 1.1233 1.1233 1.2185 1.2185 0.9492 0.9492 1.1392 1.1392 0.6086 0.6086 0.8714 0.8714 0.4170 0.4170 0.8063 0.8063 0.9305 0.8074 0.7740 0.6019 0.6876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.61501143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18481018 PAW double counting = 18915.45182830 -18770.98474979 entropy T*S EENTRO = 0.05019407 eigenvalues EBANDS = -2133.32941252 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49839884 eV energy without entropy = -383.54859291 energy(sigma->0) = -383.51513020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1421053E-04 (-0.9522643E-07) number of electron 183.9999971 magnetization augmentation part 6.1477190 magnetization Broyden mixing: rms(total) = 0.12030E-03 rms(broyden)= 0.11945E-03 rms(prec ) = 0.12895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6228 8.7795 6.5299 3.8915 2.4022 2.4022 2.0457 2.0457 1.4672 1.4672 1.2889 1.2889 1.1047 1.1047 0.9478 0.9478 0.6086 0.6086 0.8646 0.8646 0.4170 0.4170 0.9752 0.9752 0.8103 0.8103 0.8332 0.8332 0.6020 0.6743 0.6743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.61796083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18485963 PAW double counting = 18915.44812904 -18770.98102317 entropy T*S EENTRO = 0.05020761 eigenvalues EBANDS = -2133.32656767 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49841305 eV energy without entropy = -383.54862066 energy(sigma->0) = -383.51514892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6469734E-05 (-0.3916135E-07) number of electron 183.9999971 magnetization augmentation part 6.1477190 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14193.50223675 -Hartree energ DENC = -20550.62075888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18486036 PAW double counting = 18915.40703496 -18770.93989525 entropy T*S EENTRO = 0.05021236 eigenvalues EBANDS = -2133.32381542 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.49841952 eV energy without entropy = -383.54863188 energy(sigma->0) = -383.51515698 -------------------------------------------------------------------------------------------------------- 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 -57.5872 2 -57.4278 3 -57.9670 4 -57.6556 5 -57.5717 6 -58.0278 7 -93.0711 8 -93.5240 9 -93.0553 10 -92.7923 11 -92.7733 12 -93.1841 13 -93.5810 14 -93.1336 15 -92.8227 16 -92.7874 17 -79.3723 18 -79.7151 19 -80.4312 20 -80.2470 21 -79.5139 22 -79.8133 23 -80.5064 24 -80.2980 25 -71.9770 26 -72.2239 27 -72.2485 28 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0.585E+02 0.317E+02 -.195E-02 0.699E-02 -.845E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23015 10.56443 4.71039 -0.003947 0.002056 0.001850 7.78912 7.96117 3.97748 -0.008498 0.008041 -0.001589 3.88317 9.14038 3.22912 -0.004662 0.002421 -0.002277 19.57575 12.75165 7.48020 0.000851 -0.008160 -0.002674 16.67799 11.59771 7.49664 0.019713 -0.015849 0.044343 18.07748 15.49341 7.47791 0.007140 0.007066 0.001981 7.84838 9.82512 4.08263 -0.014173 -0.001789 0.005204 4.82898 10.73493 3.49583 0.003223 -0.003590 -0.011931 10.59169 10.80869 5.22363 0.004109 0.017379 0.011141 13.26751 9.52004 5.23564 -0.020244 -0.001442 -0.025778 11.02250 8.46680 7.09014 0.000394 -0.002433 -0.000444 18.39099 11.47483 6.76118 0.012252 -0.000680 0.008629 19.50473 14.48439 6.80718 0.020756 0.010171 0.009454 19.30034 8.42250 6.70688 -0.005178 -0.002559 0.008517 17.35354 6.39467 5.65099 -0.012147 -0.007595 0.003819 17.20066 7.31275 8.57650 0.004362 -0.000220 0.001643 8.22709 10.48939 2.61653 -0.016249 -0.016530 -0.004296 9.04672 10.23047 5.14791 0.017212 0.000000 -0.006071 5.56409 11.25079 2.08128 0.005008 0.000846 -0.001849 3.76862 11.95829 3.89828 0.002386 -0.005823 0.009796 18.32298 11.64041 5.11647 -0.019158 -0.005287 -0.005650 18.98154 9.97967 7.12524 0.008975 0.015485 0.001423 19.37512 14.26973 5.15040 0.017864 -0.005603 -0.009526 20.93410 15.31152 7.04233 -0.014297 -0.001841 -0.001458 11.63408 9.55054 5.84815 0.009593 0.004390 -0.001436 10.14911 9.22348 8.37124 0.002400 -0.001851 0.003674 13.92664 11.11469 5.32843 -0.043625 -0.033740 -0.031116 17.94026 7.37858 6.97860 0.004118 0.005861 0.008557 18.25645 7.68775 9.88043 -0.002507 0.005222 0.006510 18.40509 5.14074 5.09208 -0.006735 -0.005039 0.001946 5.88160 9.99257 5.58799 0.003428 0.000806 -0.009423 6.46457 11.58120 5.07342 0.006195 0.000100 -0.006726 7.45963 10.88913 2.15541 0.005438 0.001348 -0.005403 7.63445 7.50249 4.96579 -0.000716 -0.005032 -0.007457 8.74090 7.58172 3.57552 -0.001882 -0.008401 0.004547 6.98585 7.61924 3.30679 0.002425 0.001825 0.006111 3.08751 9.26360 2.47839 0.000109 0.005392 -0.001254 3.41719 8.78507 4.16168 -0.004140 0.001470 0.002422 4.55541 8.34440 2.87473 -0.000080 -0.001909 -0.000316 5.00975 11.71302 1.43267 -0.001187 -0.001689 0.006540 2.91731 11.71074 4.28989 0.003543 -0.001633 0.000267 11.08364 11.20844 3.87462 -0.003531 -0.001151 0.015923 10.55775 11.98638 6.13998 0.000283 -0.011107 -0.008986 13.98783 8.47146 6.02490 -0.001221 0.005774 -0.005692 13.33052 9.17353 3.78339 -0.001408 -0.002143 0.009796 10.07794 7.48341 6.48627 0.003703 0.003375 -0.000758 12.20651 7.78211 7.67990 0.000666 -0.001968 -0.003709 9.20041 9.55267 8.20724 -0.001485 0.001489 0.000377 10.62981 9.83076 9.03172 -0.012323 -0.002354 -0.008516 14.61244 11.41301 4.63755 -0.001023 0.001915 0.015582 14.10116 11.55721 6.22786 -0.018318 0.008315 -0.032727 19.45156 12.78246 8.57633 0.003527 0.000456 0.000820 20.59757 12.37516 7.29330 -0.002139 0.011059 0.000091 18.69198 12.48767 4.78944 0.003740 0.008635 -0.005471 16.68339 11.39823 8.57880 0.000844 0.010613 0.005889 16.01560 10.85881 7.01996 0.051071 -0.001050 0.021486 16.24535 12.59721 7.33434 0.001955 0.005559 0.003782 18.05509 16.50218 7.03733 -0.002094 -0.001622 -0.001903 18.13941 15.60390 8.57187 -0.001992 0.001843 0.004542 17.11562 15.01005 7.24990 -0.004028 0.002979 0.001296 19.61666 15.01724 4.58111 0.002835 0.003614 -0.006112 20.94398 16.01252 7.71157 -0.000634 0.000348 -0.002062 19.64673 8.32118 5.25590 0.000201 0.002581 -0.002045 20.47566 8.01479 7.52864 0.006609 0.000898 0.005533 16.10048 5.75396 6.14435 0.004658 0.006792 -0.005149 17.10888 7.25166 4.45733 -0.002472 0.001412 -0.002723 16.08498 8.30056 8.66888 -0.005316 -0.001990 0.004020 16.68398 5.92471 8.75178 0.003020 -0.010163 -0.000156 18.45404 8.65957 10.10487 -0.001565 -0.001601 -0.004478 19.06688 7.10557 10.07678 0.005778 0.000482 0.004578 19.14369 5.36173 4.42837 -0.002440 0.002464 -0.007597 18.69178 4.38518 5.71084 -0.008970 0.003357 -0.007335 ----------------------------------------------------------------------------------- total drift: 0.029764 -0.034744 0.023469 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4984195229 eV energy without entropy= -383.5486318817 energy(sigma->0) = -383.51515698 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.491 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.671 1.493 0.013 2.177 5 0.673 1.505 0.017 2.195 6 0.672 1.504 0.017 2.193 7 0.667 0.959 0.333 1.959 8 0.672 0.958 0.317 1.947 9 0.677 0.960 0.265 1.903 10 0.678 0.983 0.238 1.899 11 0.679 0.981 0.235 1.895 12 0.666 0.960 0.335 1.961 13 0.672 0.959 0.318 1.949 14 0.674 0.966 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.679 0.980 0.237 1.896 17 1.244 2.949 0.010 4.203 18 1.236 2.970 0.005 4.211 19 1.241 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.244 2.949 0.010 4.203 22 1.234 2.977 0.005 4.216 23 1.242 2.953 0.010 4.205 24 1.245 2.943 0.010 4.199 25 0.974 2.194 0.006 3.173 26 0.964 2.234 0.014 3.212 27 0.964 2.235 0.014 3.213 28 0.975 2.195 0.006 3.176 29 0.961 2.241 0.014 3.217 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.161 54 0.148 0.006 0.000 0.155 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 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 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.10 55.77 3.03 91.90 total amount of memory used by VASP MPI-rank0 563002. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7970. 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): 716.603 User time (sec): 636.671 System time (sec): 79.932 Elapsed time (sec): 718.102 Maximum memory used (kb): 1307440. Average memory used (kb): N/A Minor page faults: 389257 Major page faults: 0 Voluntary context switches: 13390