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 23:55:05 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.268 0.397 0.278- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.550 0.582 0.489- 55 1.09 56 1.09 57 1.11 12 1.85 6 0.595 0.776 0.486- 58 1.10 60 1.10 59 1.10 13 1.87 7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.169 0.535 0.246- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.449 0.474 0.361- 45 1.48 44 1.51 27 1.72 25 1.73 11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.606 0.575 0.439- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.642 0.726 0.441- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.65 28 1.73 15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76 16 0.565 0.367 0.558- 67 1.49 68 1.49 29 1.73 28 1.75 17 0.282 0.523 0.187- 33 0.98 7 1.65 18 0.310 0.510 0.356- 9 1.65 7 1.65 19 0.193 0.561 0.152- 40 0.97 8 1.67 20 0.134 0.596 0.273- 41 0.97 8 1.67 21 0.603 0.583 0.328- 54 0.98 12 1.66 22 0.625 0.501 0.462- 12 1.64 14 1.65 23 0.638 0.715 0.331- 61 0.97 13 1.68 24 0.690 0.767 0.457- 62 0.97 13 1.66 25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76 26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72 27 0.470 0.554 0.365- 51 1.02 50 1.02 10 1.72 28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76 29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.73 30 0.606 0.258 0.327- 72 1.02 71 1.02 15 1.72 31 0.204 0.498 0.385- 1 1.10 32 0.223 0.578 0.351- 1 1.10 33 0.257 0.543 0.156- 17 0.98 34 0.262 0.374 0.344- 2 1.10 35 0.299 0.378 0.251- 2 1.10 36 0.241 0.380 0.233- 2 1.10 37 0.111 0.462 0.178- 3 1.10 38 0.122 0.438 0.290- 3 1.10 39 0.160 0.416 0.204- 3 1.10 40 0.175 0.584 0.108- 19 0.97 41 0.105 0.584 0.299- 20 0.97 42 0.377 0.559 0.271- 9 1.49 43 0.360 0.598 0.422- 9 1.49 44 0.474 0.422 0.414- 10 1.51 45 0.452 0.457 0.265- 10 1.48 46 0.344 0.373 0.445- 11 1.49 47 0.415 0.388 0.525- 11 1.49 48 0.315 0.476 0.560- 26 1.02 49 0.362 0.490 0.615- 26 1.02 50 0.495 0.569 0.322- 27 1.02 51 0.476 0.577 0.425- 27 1.02 52 0.641 0.641 0.559- 4 1.10 53 0.679 0.620 0.473- 4 1.10 54 0.615 0.626 0.307- 21 0.98 55 0.549 0.572 0.561- 5 1.09 56 0.529 0.544 0.458- 5 1.09 57 0.534 0.631 0.477- 5 1.11 58 0.594 0.827 0.456- 6 1.10 59 0.597 0.782 0.559- 6 1.10 60 0.563 0.752 0.471- 6 1.10 61 0.646 0.752 0.293- 23 0.97 62 0.690 0.802 0.501- 24 0.97 63 0.647 0.418 0.338- 14 1.50 64 0.675 0.402 0.489- 14 1.49 65 0.529 0.289 0.397- 15 1.49 66 0.562 0.364 0.284- 15 1.49 67 0.528 0.416 0.566- 16 1.49 68 0.548 0.298 0.571- 16 1.49 69 0.607 0.435 0.661- 29 1.02 70 0.628 0.357 0.659- 29 1.02 71 0.630 0.270 0.282- 30 1.02 72 0.615 0.221 0.368- 30 1.02 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) 0.215524570 0.526811000 0.326736510 0.267518120 0.396654550 0.277931370 0.137285180 0.455555330 0.228009090 0.644739830 0.639029530 0.485819430 0.549594860 0.581814130 0.489471930 0.594724070 0.776157860 0.485767630 0.269467390 0.489819810 0.284988020 0.168837400 0.535240920 0.245706520 0.360988990 0.539002070 0.361055830 0.449241390 0.474008960 0.360648450 0.375219190 0.422034550 0.485731670 0.605565790 0.575319520 0.438602020 0.642340230 0.725655030 0.441066030 0.635411060 0.422477760 0.434353020 0.570742030 0.320848000 0.363992760 0.565191700 0.367096570 0.558306740 0.282049040 0.522855140 0.187140450 0.309505690 0.510180900 0.355852010 0.193363900 0.561188330 0.151545460 0.133508440 0.596296360 0.272725450 0.602639720 0.583482290 0.328405120 0.624905030 0.500522440 0.462272900 0.638066400 0.714846610 0.330505150 0.689830530 0.767048530 0.456771330 0.395646060 0.476083630 0.402712270 0.346145040 0.459682120 0.570864410 0.469868810 0.554360890 0.364764720 0.590216090 0.370471900 0.452847160 0.600678780 0.385799130 0.645677230 0.605602160 0.258420610 0.326604070 0.203937840 0.498185740 0.385198220 0.223395250 0.577619820 0.350911950 0.256543380 0.543024380 0.156372580 0.262358690 0.373636870 0.343739930 0.299230230 0.377575810 0.251189900 0.240739940 0.379529250 0.233266990 0.110777680 0.461775830 0.177954670 0.121763470 0.437825970 0.290223570 0.159712990 0.415765200 0.204406400 0.174845750 0.584210630 0.108300360 0.105105960 0.584042360 0.298795220 0.377298870 0.558993850 0.271226790 0.359807300 0.597810050 0.422016160 0.474154320 0.422495640 0.414223390 0.452273960 0.457027870 0.264877840 0.343837270 0.372760770 0.445159430 0.414772210 0.387650700 0.524649670 0.314583240 0.476180290 0.559889250 0.362137420 0.490068880 0.614758500 0.494633240 0.569086280 0.322291490 0.475882250 0.576597620 0.424606170 0.640517480 0.640553620 0.558916860 0.678765860 0.620321170 0.473461700 0.615191750 0.625843140 0.306541320 0.548619800 0.571634340 0.560663920 0.528818740 0.543925140 0.457749730 0.534004440 0.631061600 0.476605630 0.593945210 0.826568680 0.456372390 0.596764400 0.781655190 0.558738870 0.562635180 0.752000660 0.470600120 0.646027690 0.752317490 0.292604000 0.690259030 0.802076320 0.501325760 0.647018460 0.417552570 0.337609900 0.674670530 0.402267310 0.489228920 0.528847970 0.289241630 0.396896670 0.562418730 0.364069400 0.284487480 0.528294880 0.416492920 0.565571540 0.548278490 0.297580310 0.570882110 0.607268210 0.434557100 0.661059400 0.627838370 0.356624860 0.659245180 0.630177170 0.269557960 0.282494540 0.615106730 0.220773280 0.367818830 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) 0.21552457 0.52681100 0.32673651 0.26751812 0.39665455 0.27793137 0.13728518 0.45555533 0.22800909 0.64473983 0.63902953 0.48581943 0.54959486 0.58181413 0.48947193 0.59472407 0.77615786 0.48576763 0.26946739 0.48981981 0.28498802 0.16883740 0.53524092 0.24570652 0.36098899 0.53900207 0.36105583 0.44924139 0.47400896 0.36064845 0.37521919 0.42203455 0.48573167 0.60556579 0.57531952 0.43860202 0.64234023 0.72565503 0.44106603 0.63541106 0.42247776 0.43435302 0.57074203 0.32084800 0.36399276 0.56519170 0.36709657 0.55830674 0.28204904 0.52285514 0.18714045 0.30950569 0.51018090 0.35585201 0.19336390 0.56118833 0.15154546 0.13350844 0.59629636 0.27272545 0.60263972 0.58348229 0.32840512 0.62490503 0.50052244 0.46227290 0.63806640 0.71484661 0.33050515 0.68983053 0.76704853 0.45677133 0.39564606 0.47608363 0.40271227 0.34614504 0.45968212 0.57086441 0.46986881 0.55436089 0.36476472 0.59021609 0.37047190 0.45284716 0.60067878 0.38579913 0.64567723 0.60560216 0.25842061 0.32660407 0.20393784 0.49818574 0.38519822 0.22339525 0.57761982 0.35091195 0.25654338 0.54302438 0.15637258 0.26235869 0.37363687 0.34373993 0.29923023 0.37757581 0.25118990 0.24073994 0.37952925 0.23326699 0.11077768 0.46177583 0.17795467 0.12176347 0.43782597 0.29022357 0.15971299 0.41576520 0.20440640 0.17484575 0.58421063 0.10830036 0.10510596 0.58404236 0.29879522 0.37729887 0.55899385 0.27122679 0.35980730 0.59781005 0.42201616 0.47415432 0.42249564 0.41422339 0.45227396 0.45702787 0.26487784 0.34383727 0.37276077 0.44515943 0.41477221 0.38765070 0.52464967 0.31458324 0.47618029 0.55988925 0.36213742 0.49006888 0.61475850 0.49463324 0.56908628 0.32229149 0.47588225 0.57659762 0.42460617 0.64051748 0.64055362 0.55891686 0.67876586 0.62032117 0.47346170 0.61519175 0.62584314 0.30654132 0.54861980 0.57163434 0.56066392 0.52881874 0.54392514 0.45774973 0.53400444 0.63106160 0.47660563 0.59394521 0.82656868 0.45637239 0.59676440 0.78165519 0.55873887 0.56263518 0.75200066 0.47060012 0.64602769 0.75231749 0.29260400 0.69025903 0.80207632 0.50132576 0.64701846 0.41755257 0.33760990 0.67467053 0.40226731 0.48922892 0.52884797 0.28924163 0.39689667 0.56241873 0.36406940 0.28448748 0.52829488 0.41649292 0.56557154 0.54827849 0.29758031 0.57088211 0.60726821 0.43455710 0.66105940 0.62783837 0.35662486 0.65924518 0.63017717 0.26955796 0.28249454 0.61510673 0.22077328 0.36781883 position of ions in cartesian coordinates (Angst): 6.46573710 10.53622000 4.90104765 8.02554360 7.93309100 4.16897055 4.11855540 9.11110660 3.42013635 19.34219490 12.78059060 7.28729145 16.48784580 11.63628260 7.34207895 17.84172210 15.52315720 7.28651445 8.08402170 9.79639620 4.27482030 5.06512200 10.70481840 3.68559780 10.82966970 10.78004140 5.41583745 13.47724170 9.48017920 5.40972675 11.25657570 8.44069100 7.28597505 18.16697370 11.50639040 6.57903030 19.27020690 14.51310060 6.61599045 19.06233180 8.44955520 6.51529530 17.12226090 6.41696000 5.45989140 16.95575100 7.34193140 8.37460110 8.46147120 10.45710280 2.80710675 9.28517070 10.20361800 5.33778015 5.80091700 11.22376660 2.27318190 4.00525320 11.92592720 4.09088175 18.07919160 11.66964580 4.92607680 18.74715090 10.01044880 6.93409350 19.14199200 14.29693220 4.95757725 20.69491590 15.34097060 6.85156995 11.86938180 9.52167260 6.04068405 10.38435120 9.19364240 8.56296615 14.09606430 11.08721780 5.47147080 17.70648270 7.40943800 6.79270740 18.02036340 7.71598260 9.68515845 18.16806480 5.16841220 4.89906105 6.11813520 9.96371480 5.77797330 6.70185750 11.55239640 5.26367925 7.69630140 10.86048760 2.34558870 7.87076070 7.47273740 5.15609895 8.97690690 7.55151620 3.76784850 7.22219820 7.59058500 3.49900485 3.32333040 9.23551660 2.66932005 3.65290410 8.75651940 4.35335355 4.79138970 8.31530400 3.06609600 5.24537250 11.68421260 1.62450540 3.15317880 11.68084720 4.48192830 11.31896610 11.17987700 4.06840185 10.79421900 11.95620100 6.33024240 14.22462960 8.44991280 6.21335085 13.56821880 9.14055740 3.97316760 10.31511810 7.45521540 6.67739145 12.44316630 7.75301400 7.86974505 9.43749720 9.52360580 8.39833875 10.86412260 9.80137760 9.22137750 14.83899720 11.38172560 4.83437235 14.27646750 11.53195240 6.36909255 19.21552440 12.81107240 8.38375290 20.36297580 12.40642340 7.10192550 18.45575250 12.51686280 4.59811980 16.45859400 11.43268680 8.40995880 15.86456220 10.87850280 6.86624595 16.02013320 12.62123200 7.14908445 17.81835630 16.53137360 6.84558585 17.90293200 15.63310380 8.38108305 16.87905540 15.04001320 7.05900180 19.38083070 15.04634980 4.38906000 20.70777090 16.04152640 7.51988640 19.41055380 8.35105140 5.06414850 20.24011590 8.04534620 7.33843380 15.86543910 5.78483260 5.95345005 16.87256190 7.28138800 4.26731220 15.84884640 8.32985840 8.48357310 16.44835470 5.95160620 8.56323165 18.21804630 8.69114200 9.91589100 18.83515110 7.13249720 9.88867770 18.90531510 5.39115920 4.23741810 18.45320190 4.41546560 5.51728245 -------------------------------------------------------------------------------------------------------- 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 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. 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 2397 Maximum index for augmentation-charges 1424 (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) : 0.1451614E+04 (-0.4422837E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -20376.92439980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30306775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00333918 eigenvalues EBANDS = -1103.31687728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1451.61362591 eV energy without entropy = 1451.61696510 energy(sigma->0) = 1451.61473897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223659E+04 (-0.1147558E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -20376.92439980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30306775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05461851 eigenvalues EBANDS = -2327.03378601 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 227.95467488 eV energy without entropy = 227.90005636 energy(sigma->0) = 227.93646870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) :-0.5933432E+03 (-0.5900347E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -20376.92439980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30306775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03461699 eigenvalues EBANDS = -2920.35699190 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -365.38853254 eV energy without entropy = -365.42314953 energy(sigma->0) = -365.40007154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6784210E+02 (-0.6758889E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -20376.92439980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30306775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04003001 eigenvalues EBANDS = -2988.20450167 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.23062929 eV energy without entropy = -433.27065930 energy(sigma->0) = -433.24397263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1483335E+01 (-0.1480886E+01) number of electron 184.0000039 magnetization augmentation part 8.2876169 magnetization Broyden mixing: rms(total) = 0.42685E+01 rms(broyden)= 0.42661E+01 rms(prec ) = 0.44283E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -20376.92439980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.30306775 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04038515 eigenvalues EBANDS = -2989.68819136 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.71396383 eV energy without entropy = -434.75434899 energy(sigma->0) = -434.72742555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4588035E+02 (-0.1483885E+02) number of electron 184.0000023 magnetization augmentation part 6.3898629 magnetization Broyden mixing: rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01 rms(prec ) = 0.21216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -20805.47658199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.55927406 PAW double counting = 10141.02864372 -9995.54652552 entropy T*S EENTRO = 0.05397971 eigenvalues EBANDS = -2535.39932733 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.83360951 eV energy without entropy = -388.88758921 energy(sigma->0) = -388.85160274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3447561E+01 (-0.1329030E+01) number of electron 184.0000022 magnetization augmentation part 6.1014146 magnetization Broyden mixing: rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 1.2875 1.2875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -20948.53110702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.72385711 PAW double counting = 15057.23107031 -14912.47188941 entropy T*S EENTRO = 0.03902984 eigenvalues EBANDS = -2396.32393742 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.38604875 eV energy without entropy = -385.42507860 energy(sigma->0) = -385.39905870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1444867E+01 (-0.2224166E+00) number of electron 184.0000023 magnetization augmentation part 6.1941361 magnetization Broyden mixing: rms(total) = 0.43828E+00 rms(broyden)= 0.43819E+00 rms(prec ) = 0.45828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 2.2297 1.0667 1.0667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21022.45143929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.71470998 PAW double counting = 17298.44005809 -17153.89833349 entropy T*S EENTRO = 0.04274511 eigenvalues EBANDS = -2324.73584951 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.94118127 eV energy without entropy = -383.98392638 energy(sigma->0) = -383.95542964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.5405715E+00 (-0.1713951E+00) number of electron 184.0000024 magnetization augmentation part 6.1739270 magnetization Broyden mixing: rms(total) = 0.13611E+00 rms(broyden)= 0.13592E+00 rms(prec ) = 0.15464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3067 2.3080 1.0455 1.0455 0.8279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21103.48866424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.70845823 PAW double counting = 18937.07186844 -18792.82428865 entropy T*S EENTRO = 0.03783515 eigenvalues EBANDS = -2246.85274649 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.40060973 eV energy without entropy = -383.43844488 energy(sigma->0) = -383.41322144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.7356338E-01 (-0.3445571E-01) number of electron 184.0000024 magnetization augmentation part 6.1571514 magnetization Broyden mixing: rms(total) = 0.10963E+00 rms(broyden)= 0.10947E+00 rms(prec ) = 0.12603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1720 2.2832 1.1797 0.8284 0.8284 0.7404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21123.39180074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.34175710 PAW double counting = 19079.04095564 -18934.78355887 entropy T*S EENTRO = 0.03879559 eigenvalues EBANDS = -2227.52012290 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.32704635 eV energy without entropy = -383.36584194 energy(sigma->0) = -383.33997821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2370284E-01 (-0.1250439E-01) number of electron 184.0000023 magnetization augmentation part 6.1582808 magnetization Broyden mixing: rms(total) = 0.74381E-01 rms(broyden)= 0.74228E-01 rms(prec ) = 0.90692E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1585 2.2746 1.3150 1.0204 1.0204 0.8916 0.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21131.70075812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.46509280 PAW double counting = 19070.69109614 -18926.39852466 entropy T*S EENTRO = 0.04376145 eigenvalues EBANDS = -2219.35093896 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30334351 eV energy without entropy = -383.34710496 energy(sigma->0) = -383.31793066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.2896506E-01 (-0.2998881E-02) number of electron 184.0000023 magnetization augmentation part 6.1573471 magnetization Broyden mixing: rms(total) = 0.47729E-01 rms(broyden)= 0.47691E-01 rms(prec ) = 0.63466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 2.1060 2.1060 1.1234 1.1234 0.8050 0.7367 0.4541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21145.24912039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.71802056 PAW double counting = 19078.72876109 -18934.39439014 entropy T*S EENTRO = 0.04936001 eigenvalues EBANDS = -2206.07393741 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27437845 eV energy without entropy = -383.32373846 energy(sigma->0) = -383.29083178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1886175E-01 (-0.3302548E-02) number of electron 184.0000023 magnetization augmentation part 6.1536422 magnetization Broyden mixing: rms(total) = 0.60367E-01 rms(broyden)= 0.60241E-01 rms(prec ) = 0.70622E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1729 2.2323 2.2323 1.0587 1.0587 0.9522 0.9522 0.4482 0.4482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21164.76226429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.03634196 PAW double counting = 19056.05837979 -18911.67201578 entropy T*S EENTRO = 0.04850906 eigenvalues EBANDS = -2186.91139528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25551670 eV energy without entropy = -383.30402576 energy(sigma->0) = -383.27168639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3514543E-02 (-0.3182336E-02) number of electron 184.0000023 magnetization augmentation part 6.1518038 magnetization Broyden mixing: rms(total) = 0.35425E-01 rms(broyden)= 0.35236E-01 rms(prec ) = 0.46173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 2.2726 2.2726 1.1298 1.1298 0.9624 0.9624 0.6727 0.4145 0.4145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21172.49209293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15711437 PAW double counting = 19049.46264272 -18905.06541841 entropy T*S EENTRO = 0.05143856 eigenvalues EBANDS = -2179.31261431 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25200216 eV energy without entropy = -383.30344072 energy(sigma->0) = -383.26914834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1592745E-02 (-0.3463942E-02) number of electron 184.0000023 magnetization augmentation part 6.1504381 magnetization Broyden mixing: rms(total) = 0.41390E-01 rms(broyden)= 0.41257E-01 rms(prec ) = 0.49287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 2.7265 2.7265 1.1553 1.1553 1.0396 1.0396 0.8575 0.4532 0.3661 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21180.74223295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.26921187 PAW double counting = 19039.97523001 -18895.56729909 entropy T*S EENTRO = 0.05159204 eigenvalues EBANDS = -2171.18702462 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25359490 eV energy without entropy = -383.30518694 energy(sigma->0) = -383.27079225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.9553380E-03 (-0.1325603E-02) number of electron 184.0000023 magnetization augmentation part 6.1501206 magnetization Broyden mixing: rms(total) = 0.20611E-01 rms(broyden)= 0.20550E-01 rms(prec ) = 0.26156E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 3.3206 2.5161 1.1161 1.1161 1.0632 1.0632 0.9526 0.6508 0.5235 0.3728 0.3728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21193.82307399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.43161642 PAW double counting = 19017.75428211 -18873.32146285 entropy T*S EENTRO = 0.05073304 eigenvalues EBANDS = -2158.29166212 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25263957 eV energy without entropy = -383.30337260 energy(sigma->0) = -383.26955058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5595533E-02 (-0.5634977E-03) number of electron 184.0000023 magnetization augmentation part 6.1490003 magnetization Broyden mixing: rms(total) = 0.22425E-01 rms(broyden)= 0.22331E-01 rms(prec ) = 0.26935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 3.5115 2.4845 1.2691 1.2691 1.0130 1.0130 1.0646 0.8546 0.4788 0.4788 0.3923 0.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21200.03043044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.49145008 PAW double counting = 19008.47787108 -18864.03978204 entropy T*S EENTRO = 0.04875796 eigenvalues EBANDS = -2152.15302957 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.25823510 eV energy without entropy = -383.30699305 energy(sigma->0) = -383.27448775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.9827028E-02 (-0.2349944E-03) number of electron 184.0000023 magnetization augmentation part 6.1490718 magnetization Broyden mixing: rms(total) = 0.11339E-01 rms(broyden)= 0.11289E-01 rms(prec ) = 0.14366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2531 4.1443 2.4192 1.8760 1.1546 1.1546 1.0823 1.0823 0.7618 0.7618 0.5417 0.5417 0.3850 0.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21206.42870460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.53265713 PAW double counting = 19003.30722248 -18858.86827719 entropy T*S EENTRO = 0.04978957 eigenvalues EBANDS = -2145.80767735 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.26806213 eV energy without entropy = -383.31785170 energy(sigma->0) = -383.28465865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.8226789E-02 (-0.1601198E-03) number of electron 184.0000023 magnetization augmentation part 6.1490102 magnetization Broyden mixing: rms(total) = 0.62434E-02 rms(broyden)= 0.62326E-02 rms(prec ) = 0.82110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3735 5.2411 2.5631 2.3084 1.1623 1.1623 0.9671 0.9671 1.0977 1.0977 0.8655 0.5115 0.5115 0.3870 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21212.10798190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56302970 PAW double counting = 18999.14382154 -18854.70227653 entropy T*S EENTRO = 0.04951563 eigenvalues EBANDS = -2140.16932518 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.27628892 eV energy without entropy = -383.32580454 energy(sigma->0) = -383.29279413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.9246423E-02 (-0.1313981E-03) number of electron 184.0000023 magnetization augmentation part 6.1490755 magnetization Broyden mixing: rms(total) = 0.47750E-02 rms(broyden)= 0.47576E-02 rms(prec ) = 0.58138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4315 6.2162 2.7046 2.3539 1.4188 1.1762 1.1762 1.0930 1.0930 0.8589 0.8589 0.7323 0.5085 0.5085 0.3870 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21216.02754089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56904740 PAW double counting = 18996.88243001 -18852.43926770 entropy T*S EENTRO = 0.04997081 eigenvalues EBANDS = -2136.26710281 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28553534 eV energy without entropy = -383.33550615 energy(sigma->0) = -383.30219228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4493700E-02 (-0.4510290E-04) number of electron 184.0000023 magnetization augmentation part 6.1488838 magnetization Broyden mixing: rms(total) = 0.46188E-02 rms(broyden)= 0.46055E-02 rms(prec ) = 0.52706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 6.2532 2.8015 2.4597 1.2991 1.2991 1.2004 1.0511 1.0511 0.8837 0.8837 0.7186 0.7186 0.5081 0.5081 0.3868 0.3868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21217.23204834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56819608 PAW double counting = 18998.69211076 -18854.24830466 entropy T*S EENTRO = 0.04994557 eigenvalues EBANDS = -2135.06685628 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29002904 eV energy without entropy = -383.33997460 energy(sigma->0) = -383.30667756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2623150E-02 (-0.9571432E-05) number of electron 184.0000023 magnetization augmentation part 6.1487734 magnetization Broyden mixing: rms(total) = 0.39707E-02 rms(broyden)= 0.39692E-02 rms(prec ) = 0.46107E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 6.7690 3.2182 2.2766 1.8700 1.3558 1.3558 1.0844 1.0844 1.0153 1.0153 0.8248 0.8248 0.7382 0.5071 0.5071 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21217.55298333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.56620577 PAW double counting = 19002.98120833 -18858.53827751 entropy T*S EENTRO = 0.04998986 eigenvalues EBANDS = -2134.74572314 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29265219 eV energy without entropy = -383.34264204 energy(sigma->0) = -383.30931547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4990967E-02 (-0.4448973E-04) number of electron 184.0000023 magnetization augmentation part 6.1488057 magnetization Broyden mixing: rms(total) = 0.26718E-02 rms(broyden)= 0.26522E-02 rms(prec ) = 0.30399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5344 7.3006 3.7255 2.3890 2.3890 1.0073 1.0073 1.1813 1.1813 1.1443 1.1443 1.0629 0.7893 0.7893 0.7197 0.5072 0.5072 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.08568124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55444594 PAW double counting = 19007.62933135 -18863.18587484 entropy T*S EENTRO = 0.04963274 eigenvalues EBANDS = -2134.20642495 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29764316 eV energy without entropy = -383.34727590 energy(sigma->0) = -383.31418740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1545440E-02 (-0.8325226E-05) number of electron 184.0000023 magnetization augmentation part 6.1487233 magnetization Broyden mixing: rms(total) = 0.20903E-02 rms(broyden)= 0.20895E-02 rms(prec ) = 0.22798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 7.5404 3.9606 2.4115 2.4115 1.3191 1.3191 1.0114 1.0114 1.1212 1.1212 0.8561 0.8561 0.8724 0.8724 0.7044 0.5073 0.5073 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.31619154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55330946 PAW double counting = 19008.95247234 -18864.50889767 entropy T*S EENTRO = 0.04969658 eigenvalues EBANDS = -2133.97650560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29918859 eV energy without entropy = -383.34888517 energy(sigma->0) = -383.31575412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 255 total energy-change (2. order) :-0.5981745E-03 (-0.1811113E-05) number of electron 184.0000023 magnetization augmentation part 6.1487238 magnetization Broyden mixing: rms(total) = 0.12434E-02 rms(broyden)= 0.12414E-02 rms(prec ) = 0.13909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5805 7.8100 4.3532 2.5153 2.5153 1.1475 1.1475 1.3193 1.3193 1.1396 1.1396 1.1555 0.9639 0.9639 0.8122 0.8122 0.7075 0.5072 0.5072 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.37654075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55188630 PAW double counting = 19008.15828914 -18863.71467406 entropy T*S EENTRO = 0.04977804 eigenvalues EBANDS = -2133.91545328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.29978677 eV energy without entropy = -383.34956480 energy(sigma->0) = -383.31637945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.7210477E-03 (-0.4633126E-05) number of electron 184.0000023 magnetization augmentation part 6.1486181 magnetization Broyden mixing: rms(total) = 0.60797E-03 rms(broyden)= 0.60373E-03 rms(prec ) = 0.70292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5884 7.9135 4.6590 2.5450 2.5450 1.7896 1.1335 1.1335 1.3333 1.1481 1.1481 1.1641 0.9181 0.9181 0.8835 0.8050 0.8050 0.7254 0.5071 0.5071 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.43787625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55146103 PAW double counting = 19007.08478004 -18862.64118264 entropy T*S EENTRO = 0.04978603 eigenvalues EBANDS = -2133.85440386 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30050782 eV energy without entropy = -383.35029384 energy(sigma->0) = -383.31710316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2917622E-03 (-0.5727351E-06) number of electron 184.0000023 magnetization augmentation part 6.1486139 magnetization Broyden mixing: rms(total) = 0.54626E-03 rms(broyden)= 0.54597E-03 rms(prec ) = 0.61492E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6370 8.2896 5.0708 2.7364 2.7364 2.0810 1.4383 1.1625 1.1625 1.2459 1.0692 1.0692 1.0128 1.0128 0.8972 0.8972 0.8119 0.8119 0.7198 0.5071 0.5071 0.3869 0.3869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.46109104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55108592 PAW double counting = 19006.34327251 -18861.89979232 entropy T*S EENTRO = 0.04978134 eigenvalues EBANDS = -2133.83098383 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30079958 eV energy without entropy = -383.35058092 energy(sigma->0) = -383.31739336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1947834E-03 (-0.7429958E-06) number of electron 184.0000023 magnetization augmentation part 6.1486550 magnetization Broyden mixing: rms(total) = 0.57226E-03 rms(broyden)= 0.57161E-03 rms(prec ) = 0.62479E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6549 8.4110 5.4122 2.8709 2.3937 2.1182 2.1182 1.1857 1.1857 1.2438 1.1146 1.1146 0.9916 0.9916 0.9584 0.8762 0.8762 0.8466 0.8466 0.7193 0.3869 0.3869 0.5072 0.5072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.49345494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55102351 PAW double counting = 19005.88188499 -18861.43835091 entropy T*S EENTRO = 0.04980846 eigenvalues EBANDS = -2133.79883332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30099436 eV energy without entropy = -383.35080283 energy(sigma->0) = -383.31759718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.7507578E-04 (-0.2685338E-06) number of electron 184.0000023 magnetization augmentation part 6.1486555 magnetization Broyden mixing: rms(total) = 0.29895E-03 rms(broyden)= 0.29826E-03 rms(prec ) = 0.34242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6866 8.5731 5.7950 3.2977 2.4300 2.4300 1.8904 1.1828 1.1828 1.3142 1.3142 1.0435 1.0435 1.0412 1.0412 0.9564 0.9564 0.3869 0.3869 0.5072 0.5072 0.8124 0.8124 0.8566 0.7166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.51018185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55124382 PAW double counting = 19006.29982566 -18861.85636486 entropy T*S EENTRO = 0.04980160 eigenvalues EBANDS = -2133.78232164 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30106944 eV energy without entropy = -383.35087104 energy(sigma->0) = -383.31766997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.6281781E-04 (-0.2634360E-06) number of electron 184.0000023 magnetization augmentation part 6.1486560 magnetization Broyden mixing: rms(total) = 0.14036E-03 rms(broyden)= 0.13853E-03 rms(prec ) = 0.15606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6859 8.6200 6.0166 3.4606 2.4405 2.4405 1.7477 1.7477 1.1727 1.1727 1.1533 1.1533 1.2275 0.9892 0.9892 0.9795 0.9795 0.3869 0.3869 0.5072 0.5072 0.8129 0.8129 0.8631 0.8631 0.7177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.52108619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55121833 PAW double counting = 19006.11315154 -18861.66969247 entropy T*S EENTRO = 0.04977840 eigenvalues EBANDS = -2133.77142971 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30113226 eV energy without entropy = -383.35091066 energy(sigma->0) = -383.31772506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1543254E-04 (-0.7840815E-07) number of electron 184.0000023 magnetization augmentation part 6.1486573 magnetization Broyden mixing: rms(total) = 0.10672E-03 rms(broyden)= 0.10661E-03 rms(prec ) = 0.12141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7171 8.6976 6.2017 3.7626 2.4862 2.4862 2.1641 2.1641 1.1631 1.1631 1.1329 1.1329 1.1446 1.1446 1.0141 1.0141 1.0429 0.3869 0.3869 0.5072 0.5072 0.8823 0.8823 0.8088 0.8088 0.8390 0.7217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.52355683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55114975 PAW double counting = 19006.08965764 -18861.64617549 entropy T*S EENTRO = 0.04978077 eigenvalues EBANDS = -2133.76893138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30114769 eV energy without entropy = -383.35092846 energy(sigma->0) = -383.31774128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1990353E-04 (-0.7818629E-07) number of electron 184.0000023 magnetization augmentation part 6.1486587 magnetization Broyden mixing: rms(total) = 0.11017E-03 rms(broyden)= 0.10994E-03 rms(prec ) = 0.12097E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7175 8.7799 6.6016 4.1763 2.6150 2.4369 1.7404 1.5141 1.3567 1.3567 1.3284 1.3284 1.1564 1.1564 1.2107 0.9915 0.9915 0.3869 0.3869 0.5072 0.5072 0.8994 0.8994 0.8171 0.8171 0.8466 0.8466 0.7172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.53109139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55121614 PAW double counting = 19006.18010160 -18861.73660199 entropy T*S EENTRO = 0.04979018 eigenvalues EBANDS = -2133.76150997 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30116759 eV energy without entropy = -383.35095777 energy(sigma->0) = -383.31776432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.6381069E-05 (-0.3207761E-07) number of electron 184.0000023 magnetization augmentation part 6.1486587 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14861.70522224 -Hartree energ DENC = -21218.53334878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.55121793 PAW double counting = 19006.23914648 -18861.79565506 entropy T*S EENTRO = 0.04978109 eigenvalues EBANDS = -2133.75924346 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.30117397 eV energy without entropy = -383.35095506 energy(sigma->0) = -383.31776767 -------------------------------------------------------------------------------------------------------- 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 -57.5721 2 -57.4106 3 -57.9608 4 -57.6420 5 -57.5460 6 -58.0286 7 -93.0537 8 -93.5111 9 -93.0280 10 -92.7429 11 -92.7504 12 -93.1759 13 -93.5862 14 -93.1365 15 -92.8170 16 -92.7876 17 -79.3516 18 -79.6889 19 -80.4250 20 -80.2380 21 -79.5405 22 -79.8253 23 -80.5064 24 -80.3129 25 -71.9682 26 -72.1898 27 -72.2383 28 -71.9329 29 -72.1651 30 -72.2989 31 -41.6903 32 -41.5969 33 -43.3963 34 -41.2072 35 -41.1628 36 -41.2688 37 -41.7600 38 -41.7933 39 -41.7270 40 -44.7470 41 -44.6824 42 -39.7266 43 -39.7217 44 -39.6862 45 -39.7906 46 -39.6849 47 -39.7707 48 -42.9097 49 -42.9266 50 -42.8618 51 -42.9818 52 -41.7790 53 -41.6993 54 -43.5319 55 -41.5390 56 -41.5052 57 -41.5312 58 -41.8239 59 -41.8492 60 -41.7955 61 -44.8245 62 -44.7642 63 -39.9231 64 -39.8198 65 -39.8358 66 -39.7955 67 -39.7623 68 -39.7955 69 -42.8594 70 -42.8536 71 -43.0411 72 -43.0614 E-fermi : -5.1770 XC(G=0): -1.0247 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0728 2.00000 2 -25.0020 2.00000 3 -24.5320 2.00000 4 -24.4441 2.00000 5 -24.1677 2.00000 6 -24.0426 2.00000 7 -23.6565 2.00000 8 -23.5108 2.00000 9 -20.5776 2.00000 10 -20.5165 2.00000 11 -20.3431 2.00000 12 -20.2937 2.00000 13 -19.5690 2.00000 14 -19.5532 2.00000 15 -17.3253 2.00000 16 -17.2198 2.00000 17 -16.8868 2.00000 18 -16.6905 2.00000 19 -16.4772 2.00000 20 -16.2644 2.00000 21 -13.7322 2.00000 22 -13.5874 2.00000 23 -13.3877 2.00000 24 -13.2219 2.00000 25 -12.8328 2.00000 26 -12.7581 2.00000 27 -12.5792 2.00000 28 -12.5081 2.00000 29 -12.2708 2.00000 30 -12.1323 2.00000 31 -11.7037 2.00000 32 -11.6166 2.00000 33 -11.4520 2.00000 34 -11.3273 2.00000 35 -11.2552 2.00000 36 -11.2233 2.00000 37 -10.5751 2.00000 38 -10.5252 2.00000 39 -10.2603 2.00000 40 -10.1701 2.00000 41 -10.0475 2.00000 42 -9.9167 2.00000 43 -9.8669 2.00000 44 -9.7788 2.00000 45 -9.6738 2.00000 46 -9.6642 2.00000 47 -9.5925 2.00000 48 -9.5433 2.00000 49 -9.4410 2.00000 50 -9.4051 2.00000 51 -9.3303 2.00000 52 -9.2383 2.00000 53 -9.1619 2.00000 54 -9.0936 2.00000 55 -9.0697 2.00000 56 -8.9281 2.00000 57 -8.8294 2.00000 58 -8.7039 2.00000 59 -8.6407 2.00000 60 -8.6316 2.00000 61 -8.4860 2.00000 62 -8.4497 2.00000 63 -8.2136 2.00000 64 -8.1658 2.00000 65 -8.1223 2.00000 66 -8.0584 2.00000 67 -7.9224 2.00000 68 -7.9142 2.00000 69 -7.8590 2.00000 70 -7.7800 2.00000 71 -7.5497 2.00000 72 -7.4559 2.00000 73 -7.4445 2.00000 74 -7.3421 2.00000 75 -7.2027 2.00000 76 -7.1185 2.00000 77 -7.0462 2.00000 78 -7.0190 2.00000 79 -6.8832 2.00000 80 -6.8359 2.00000 81 -6.7956 2.00000 82 -6.7191 2.00000 83 -6.7145 2.00000 84 -6.5465 2.00000 85 -6.1248 2.00000 86 -6.0585 2.00000 87 -5.9337 2.00000 88 -5.8795 2.00001 89 -5.3860 2.05840 90 -5.3687 2.04061 91 -5.3475 2.00457 92 -5.3106 1.89642 93 -0.8331 -0.00000 94 -0.7567 -0.00000 95 -0.3847 -0.00000 96 -0.2890 -0.00000 97 -0.1880 -0.00000 98 -0.1057 -0.00000 99 -0.0398 -0.00000 100 0.0090 -0.00000 101 0.1583 0.00000 102 0.2605 0.00000 103 0.2852 0.00000 104 0.3504 0.00000 105 0.3912 0.00000 106 0.4129 0.00000 107 0.5258 0.00000 108 0.5512 0.00000 109 0.5789 0.00000 110 0.6228 0.00000 111 0.6683 0.00000 112 0.6771 0.00000 113 0.6895 0.00000 114 0.7131 0.00000 115 0.7564 0.00000 116 0.7934 0.00000 117 0.8121 0.00000 118 0.8273 0.00000 119 0.8498 0.00000 120 0.8660 0.00000 121 0.9147 0.00000 122 0.9255 0.00000 123 0.9534 0.00000 124 1.0610 0.00000 125 1.0834 0.00000 126 1.0858 0.00000 127 1.1004 0.00000 128 1.1280 0.00000 129 1.1550 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.536 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005 0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005 0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002 -0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433 -0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.009 -0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003 0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638 total augmentation occupancy for first ion, spin component: 1 7.242 -3.067 0.101 0.204 -0.039 0.015 0.032 -0.006 -3.067 1.326 -0.076 -0.161 0.037 -0.008 -0.018 0.004 0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006 0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002 -0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124 0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001 0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000 -0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4938.07052 4299.62525 5623.99675 686.09560 -461.37583 1298.63249 Hartree 6895.37184 6436.64295 7886.52108 586.55292 -390.71058 1251.87321 E(xc) -724.07849 -724.45728 -724.24484 0.28104 -0.30393 0.02710 Local -13823.49062-12725.87360-15479.34729 -1265.10364 830.52365 -2552.78518 n-local -64.91853 -62.73779 -64.64751 -0.51672 -0.14513 -2.39224 augment 10.87048 10.18225 10.07226 -0.33515 1.43727 0.01047 Kinetic 2747.17376 2743.34766 2724.86365 -6.28657 21.06057 5.06952 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.2383034 -10.5078183 -10.0231612 0.6874735 0.4860260 0.4353740 in kB -1.4665803 -1.8705987 -1.7843202 0.1223838 0.0865222 0.0775052 external PRESSURE = -1.7071664 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.101E+03 -.310E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 -.606E-04 -.264E-04 0.205E-04 0.599E+02 0.183E+03 0.281E+02 -.596E+02 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-.297E+02 -.571E+02 -.561E+02 0.310E+02 0.637E+02 0.578E+02 -.131E+01 -.676E+01 -.168E+01 -.114E-03 -.554E-03 -.125E-03 -.765E+02 0.573E+02 -.454E+02 0.819E+02 -.612E+02 0.469E+02 -.557E+01 0.406E+01 -.149E+01 -.464E-03 0.330E-03 -.120E-03 -.713E+02 0.120E+02 0.652E+02 0.765E+02 -.104E+02 -.701E+02 -.518E+01 -.156E+01 0.480E+01 0.206E-03 0.101E-03 -.124E-03 -.359E+02 0.839E+02 -.330E+02 0.379E+02 -.895E+02 0.374E+02 -.196E+01 0.542E+01 -.436E+01 0.840E-04 -.134E-03 0.209E-03 ----------------------------------------------------------------------------------------------- 0.377E+02 -.590E+02 -.320E+02 0.853E-13 -.270E-12 0.256E-12 -.377E+02 0.589E+02 0.320E+02 0.146E-02 -.216E-02 0.590E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.46574 10.53622 4.90105 0.013738 -0.010510 -0.011519 8.02554 7.93309 4.16897 0.005406 -0.015896 0.007600 4.11856 9.11111 3.42014 0.006157 -0.007116 -0.004160 19.34219 12.78059 7.28729 0.126439 0.084818 0.037377 16.48785 11.63628 7.34208 -0.148919 0.288609 -0.139635 17.84172 15.52316 7.28651 -0.006276 -0.024843 0.002025 8.08402 9.79640 4.27482 0.020320 0.010980 0.003987 5.06512 10.70482 3.68560 0.013080 -0.005715 0.020397 10.82967 10.78004 5.41584 -0.035377 0.039420 -0.037583 13.47724 9.48018 5.40973 0.246818 -0.087617 0.083279 11.25658 8.44069 7.28598 0.040263 -0.094963 -0.070177 18.16697 11.50639 6.57903 0.218202 0.070928 -0.188111 19.27021 14.51310 6.61599 -0.060453 -0.012243 -0.038959 19.06233 8.44956 6.51530 0.094538 0.086035 0.046854 17.12226 6.41696 5.45989 -0.075837 0.190480 0.029204 16.95575 7.34193 8.37460 0.193325 -0.020779 0.322382 8.46147 10.45710 2.80711 -0.004328 -0.009092 -0.014755 9.28517 10.20362 5.33778 -0.052473 -0.014463 -0.012838 5.80092 11.22377 2.27318 -0.001190 0.008909 -0.008598 4.00525 11.92593 4.09088 -0.020405 0.010580 0.008980 18.07919 11.66965 4.92608 -0.014196 0.073210 0.178602 18.74715 10.01045 6.93409 0.061114 -0.127779 -0.011391 19.14199 14.29693 4.95758 0.020740 0.006149 0.019735 20.69492 15.34097 6.85157 0.050506 0.006833 -0.017533 11.86938 9.52167 6.04068 -0.277379 -0.058938 0.093083 10.38435 9.19364 8.56297 -0.013817 0.005207 0.034594 14.09606 11.08722 5.47147 0.106597 0.315784 -0.110135 17.70648 7.40944 6.79271 -0.069235 -0.116526 -0.223084 18.02036 7.71598 9.68516 0.115986 0.031420 0.003702 18.16806 5.16841 4.89906 -0.027217 -0.009768 -0.024285 6.11814 9.96371 5.77797 -0.006180 -0.001198 0.005964 6.70186 11.55240 5.26368 -0.001759 0.008178 -0.003345 7.69630 10.86049 2.34559 0.004232 -0.003146 0.001756 7.87076 7.47274 5.15610 -0.002670 -0.005027 0.009734 8.97691 7.55152 3.76785 -0.000709 0.002087 0.000278 7.22220 7.59058 3.49900 -0.002917 0.004714 -0.002824 3.32333 9.23552 2.66932 -0.004329 -0.000660 -0.002566 3.65290 8.75652 4.35335 -0.000873 0.004860 -0.004910 4.79139 8.31530 3.06610 -0.008687 -0.003417 -0.001041 5.24537 11.68421 1.62451 -0.001526 0.002213 -0.000850 3.15318 11.68085 4.48193 0.002547 -0.009003 0.001605 11.31897 11.17988 4.06840 0.002223 0.000961 -0.014685 10.79422 11.95620 6.33024 0.007139 0.015875 0.024274 14.22463 8.44991 6.21335 -0.049398 0.086244 -0.077783 13.56822 9.14056 3.97317 -0.051747 -0.156519 -0.240106 10.31512 7.45522 6.67739 0.009230 0.017065 0.012983 12.44317 7.75301 7.86975 -0.010230 0.014266 -0.001504 9.43750 9.52361 8.39834 -0.056478 0.014184 -0.010977 10.86412 9.80138 9.22138 0.018960 0.031989 0.040396 14.83900 11.38173 4.83437 -0.141183 -0.142959 -0.117611 14.27647 11.53195 6.36909 -0.315825 -0.012613 -0.017425 19.21552 12.81107 8.38375 0.005709 -0.004229 -0.020286 20.36298 12.40642 7.10193 0.080251 0.019800 0.000303 18.45575 12.51686 4.59812 -0.055269 -0.088108 0.043607 16.45859 11.43269 8.40996 0.149750 0.039148 0.421500 15.86456 10.87850 6.86625 -0.013838 -0.224014 -0.026270 16.02013 12.62123 7.14908 0.129564 -0.134458 0.090640 17.81836 16.53137 6.84559 0.003180 0.008023 -0.002967 17.90293 15.63310 8.38108 0.002160 0.003428 -0.010953 16.87906 15.04001 7.05900 0.010406 0.007855 0.002966 19.38083 15.04635 4.38906 -0.000586 -0.008201 0.001202 20.70777 16.04153 7.51989 -0.002054 0.029249 0.025360 19.41055 8.35105 5.06415 -0.013516 -0.002697 0.006882 20.24012 8.04535 7.33843 -0.011603 0.008000 -0.016221 15.86544 5.78483 5.95345 0.011886 -0.008102 0.007797 16.87256 7.28139 4.26731 0.018511 -0.036312 0.049972 15.84885 8.32986 8.48357 -0.065442 0.041023 -0.002324 16.44835 5.95161 8.56323 -0.015925 0.007137 -0.024520 18.21805 8.69114 9.91589 -0.047997 -0.180069 -0.052728 18.83515 7.13250 9.88868 -0.189941 0.120588 -0.065482 18.90532 5.39116 4.23742 0.056565 0.011951 -0.057336 18.45320 4.41547 5.51728 0.032245 -0.091218 0.048457 ----------------------------------------------------------------------------------- total drift: -0.000482 -0.047320 -0.004855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.3011739734 eV energy without entropy= -383.3509550619 energy(sigma->0) = -383.31776767 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.193 4 0.672 1.497 0.013 2.183 5 0.676 1.522 0.018 2.215 6 0.671 1.504 0.017 2.192 7 0.667 0.959 0.333 1.959 8 0.672 0.959 0.318 1.949 9 0.678 0.962 0.267 1.907 10 0.680 0.995 0.245 1.920 11 0.679 0.982 0.236 1.897 12 0.667 0.967 0.339 1.974 13 0.672 0.959 0.318 1.950 14 0.674 0.966 0.275 1.914 15 0.679 0.980 0.236 1.894 16 0.680 0.980 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.945 0.010 4.200 21 1.244 2.944 0.010 4.198 22 1.234 2.979 0.005 4.217 23 1.242 2.952 0.010 4.204 24 1.245 2.946 0.010 4.201 25 0.974 2.201 0.006 3.181 26 0.963 2.238 0.014 3.216 27 0.969 2.232 0.014 3.215 28 0.975 2.198 0.006 3.178 29 0.961 2.231 0.014 3.206 30 0.964 2.238 0.014 3.216 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.150 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.152 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.166 50 0.159 0.004 0.000 0.163 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.147 0.006 0.000 0.154 55 0.164 0.002 0.000 0.166 56 0.163 0.002 0.000 0.166 57 0.161 0.002 0.000 0.163 58 0.161 0.002 0.000 0.164 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.153 68 0.152 0.001 0.000 0.152 69 0.160 0.004 0.000 0.164 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.166 72 0.162 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.82 3.04 91.98 total amount of memory used by VASP MPI-rank0 563027. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7995. 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): 724.175 User time (sec): 654.202 System time (sec): 69.973 Elapsed time (sec): 727.444 Maximum memory used (kb): 1306828. Average memory used (kb): N/A Minor page faults: 378488 Major page faults: 0 Voluntary context switches: 12891