vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 06:29:24 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 0.282 0.516 0.441- 31 1.13 32 1.21 8 1.63 7 1.65 2 0.345 0.381 0.408- 25 0.82 36 1.07 34 1.08 35 1.10 7 1.98 3 0.215 0.441 0.349- 37 1.10 39 1.11 38 1.12 8 1.85 4 0.846 0.726 0.369- 5 0.986 0.715 0.307- 6 0.529 0.770 0.356- 59 1.21 60 1.24 58 1.29 7 0.325 0.474 0.398- 1 1.65 17 1.77 2 1.98 9 2.07 8 0.243 0.522 0.366- 20 1.59 1 1.63 19 1.73 3 1.85 9 0.384 0.515 0.444- 42 1.42 7 2.07 10 0.224 0.227 0.878- 11 0.410 0.374 0.639- 26 1.69 12 0.861 0.694 0.574- 13 0.627 0.778 0.290- 23 2.20 14 0.583 0.414 0.321- 64 1.49 28 2.04 15 0.503 0.329 0.255- 65 1.62 66 1.66 28 1.70 30 1.78 16 0.514 0.362 0.486- 29 1.34 17 0.351 0.481 0.292- 33 1.19 7 1.77 18 0.324 0.554 0.525- 32 1.08 19 0.271 0.570 0.286- 40 1.12 8 1.73 20 0.208 0.571 0.410- 41 1.05 8 1.59 21 0.437 0.658 0.614- 22 0.675 0.523 0.322- 23 0.578 0.732 0.198- 13 2.20 24 0.640 0.904 0.267- 25 0.339 0.344 0.431- 34 0.60 2 0.82 36 1.28 26 0.412 0.427 0.726- 48 1.19 49 1.25 11 1.69 27 0.712 0.767 0.113- 28 0.517 0.389 0.330- 15 1.70 14 2.04 29 0.554 0.386 0.510- 16 1.34 30 0.527 0.266 0.187- 71 0.95 72 1.03 15 1.78 31 0.281 0.485 0.503- 1 1.13 32 0.305 0.563 0.464- 18 1.08 1 1.21 33 0.333 0.531 0.267- 17 1.19 34 0.338 0.354 0.469- 25 0.60 2 1.08 35 0.376 0.358 0.384- 2 1.10 36 0.319 0.367 0.363- 2 1.07 25 1.28 37 0.188 0.451 0.300- 3 1.10 38 0.198 0.430 0.414- 3 1.12 39 0.234 0.397 0.330- 3 1.11 40 0.245 0.577 0.234- 19 1.12 41 0.179 0.552 0.439- 20 1.05 42 0.376 0.522 0.350- 9 1.42 43 0.451 0.573 0.541- 44 0.516 0.743 0.236- 45 0.420 0.968 0.010- 46 0.386 0.273 0.641- 47 0.487 0.367 0.641- 48 0.384 0.468 0.707- 26 1.19 49 0.428 0.481 0.752- 26 1.25 50 0.115 0.500 0.048- 51 0.204 0.812 0.071- 52 0.669 0.674 0.376- 53 0.902 0.833 0.453- 54 0.458 0.590 0.251- 55 0.931 0.959 0.485- 56 0.510 0.170 0.570- 57 0.691 0.336 0.758- 58 0.522 0.828 0.323- 6 1.29 59 0.524 0.793 0.430- 6 1.21 60 0.488 0.763 0.341- 6 1.24 61 0.564 0.769 0.125- 62 0.623 0.878 0.403- 63 0.572 0.412 0.192- 64 0.620 0.383 0.375- 14 1.49 65 0.455 0.296 0.276- 15 1.62 66 0.485 0.381 0.176- 15 1.66 67 0.491 0.429 0.618- 68 0.474 0.295 0.454- 69 0.533 0.431 0.556- 70 0.589 0.364 0.582- 71 0.549 0.280 0.147- 30 0.95 72 0.532 0.222 0.219- 30 1.03 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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) 0.282368270 0.515974420 0.440542100 0.344916660 0.380658550 0.408139590 0.214531640 0.441249980 0.348531100 0.846151280 0.725562710 0.368909970 0.986259060 0.715296910 0.306650580 0.528725120 0.769720180 0.356391900 0.324655970 0.474390640 0.397965740 0.243326690 0.522218360 0.365509780 0.383876770 0.515222170 0.443618550 0.224419630 0.227421530 0.878347530 0.410375440 0.373546000 0.639482450 0.861249980 0.694312730 0.573985990 0.626831050 0.777893180 0.289845690 0.583160360 0.413974710 0.321491590 0.502731290 0.329124230 0.255121650 0.513514800 0.362217460 0.486472710 0.350626420 0.481174310 0.292114740 0.323513020 0.554009610 0.524872120 0.270745010 0.569725250 0.286471010 0.207709220 0.571140830 0.409865670 0.436683340 0.657777820 0.614249420 0.675389330 0.523178760 0.322451450 0.578138130 0.732177320 0.198455100 0.640187360 0.903913750 0.267414150 0.339474490 0.344287250 0.431354880 0.412018630 0.427497600 0.726223930 0.712171850 0.766922470 0.113289400 0.517351100 0.388801910 0.330151520 0.553633260 0.385812000 0.509769660 0.526660800 0.266125340 0.186750040 0.281363470 0.484789580 0.503322540 0.305249320 0.562621290 0.464257140 0.332542610 0.530709340 0.267289530 0.338427020 0.353869940 0.469370950 0.376134990 0.358010310 0.384377300 0.318885780 0.367045910 0.362927210 0.187784400 0.451322350 0.300101090 0.198312340 0.430104500 0.414292480 0.234275900 0.396605770 0.329593330 0.244965490 0.577499280 0.233772210 0.178686880 0.551824470 0.439346310 0.376384930 0.522206010 0.350404740 0.450836920 0.572728450 0.541070640 0.515746480 0.743248930 0.235973150 0.420371720 0.967960120 0.009694510 0.386360640 0.273359650 0.641082910 0.486572770 0.367305900 0.640895370 0.384220330 0.467665260 0.707440020 0.428263150 0.481462360 0.752097560 0.114569460 0.500152040 0.048096000 0.204302630 0.811590410 0.070669610 0.669256860 0.674220660 0.375910770 0.902082660 0.833045930 0.453068550 0.458223520 0.589694260 0.251457560 0.931191320 0.958667200 0.484681030 0.509726700 0.169577630 0.570119330 0.690870440 0.336058370 0.758229680 0.522068270 0.828030150 0.322663970 0.523834680 0.792973310 0.430303350 0.488396600 0.763278530 0.341088090 0.563570880 0.768815680 0.125254900 0.623109620 0.877870950 0.402780310 0.571637510 0.412160750 0.192435770 0.619638140 0.383189000 0.374987580 0.454747050 0.295723540 0.275575930 0.484963150 0.380708660 0.176304730 0.491488350 0.428953190 0.617660910 0.473676870 0.294772440 0.453575900 0.532689570 0.430526900 0.555533780 0.589018800 0.363715320 0.581942760 0.549410650 0.280406410 0.147127980 0.532423040 0.221506820 0.218589450 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) 0.28236827 0.51597442 0.44054210 0.34491666 0.38065855 0.40813959 0.21453164 0.44124998 0.34853110 0.84615128 0.72556271 0.36890997 0.98625906 0.71529691 0.30665058 0.52872512 0.76972018 0.35639190 0.32465597 0.47439064 0.39796574 0.24332669 0.52221836 0.36550978 0.38387677 0.51522217 0.44361855 0.22441963 0.22742153 0.87834753 0.41037544 0.37354600 0.63948245 0.86124998 0.69431273 0.57398599 0.62683105 0.77789318 0.28984569 0.58316036 0.41397471 0.32149159 0.50273129 0.32912423 0.25512165 0.51351480 0.36221746 0.48647271 0.35062642 0.48117431 0.29211474 0.32351302 0.55400961 0.52487212 0.27074501 0.56972525 0.28647101 0.20770922 0.57114083 0.40986567 0.43668334 0.65777782 0.61424942 0.67538933 0.52317876 0.32245145 0.57813813 0.73217732 0.19845510 0.64018736 0.90391375 0.26741415 0.33947449 0.34428725 0.43135488 0.41201863 0.42749760 0.72622393 0.71217185 0.76692247 0.11328940 0.51735110 0.38880191 0.33015152 0.55363326 0.38581200 0.50976966 0.52666080 0.26612534 0.18675004 0.28136347 0.48478958 0.50332254 0.30524932 0.56262129 0.46425714 0.33254261 0.53070934 0.26728953 0.33842702 0.35386994 0.46937095 0.37613499 0.35801031 0.38437730 0.31888578 0.36704591 0.36292721 0.18778440 0.45132235 0.30010109 0.19831234 0.43010450 0.41429248 0.23427590 0.39660577 0.32959333 0.24496549 0.57749928 0.23377221 0.17868688 0.55182447 0.43934631 0.37638493 0.52220601 0.35040474 0.45083692 0.57272845 0.54107064 0.51574648 0.74324893 0.23597315 0.42037172 0.96796012 0.00969451 0.38636064 0.27335965 0.64108291 0.48657277 0.36730590 0.64089537 0.38422033 0.46766526 0.70744002 0.42826315 0.48146236 0.75209756 0.11456946 0.50015204 0.04809600 0.20430263 0.81159041 0.07066961 0.66925686 0.67422066 0.37591077 0.90208266 0.83304593 0.45306855 0.45822352 0.58969426 0.25145756 0.93119132 0.95866720 0.48468103 0.50972670 0.16957763 0.57011933 0.69087044 0.33605837 0.75822968 0.52206827 0.82803015 0.32266397 0.52383468 0.79297331 0.43030335 0.48839660 0.76327853 0.34108809 0.56357088 0.76881568 0.12525490 0.62310962 0.87787095 0.40278031 0.57163751 0.41216075 0.19243577 0.61963814 0.38318900 0.37498758 0.45474705 0.29572354 0.27557593 0.48496315 0.38070866 0.17630473 0.49148835 0.42895319 0.61766091 0.47367687 0.29477244 0.45357590 0.53268957 0.43052690 0.55553378 0.58901880 0.36371532 0.58194276 0.54941065 0.28040641 0.14712798 0.53242304 0.22150682 0.21858945 position of ions in cartesian coordinates (Angst): 8.47104810 10.31948840 6.60813150 10.34749980 7.61317100 6.12209385 6.43594920 8.82499960 5.22796650 25.38453840 14.51125420 5.53364955 29.58777180 14.30593820 4.59975870 15.86175360 15.39440360 5.34587850 9.73967910 9.48781280 5.96948610 7.29980070 10.44436720 5.48264670 11.51630310 10.30444340 6.65427825 6.73258890 4.54843060 13.17521295 12.31126320 7.47092000 9.59223675 25.83749940 13.88625460 8.60978985 18.80493150 15.55786360 4.34768535 17.49481080 8.27949420 4.82237385 15.08193870 6.58248460 3.82682475 15.40544400 7.24434920 7.29709065 10.51879260 9.62348620 4.38172110 9.70539060 11.08019220 7.87308180 8.12235030 11.39450500 4.29706515 6.23127660 11.42281660 6.14798505 13.10050020 13.15555640 9.21374130 20.26167990 10.46357520 4.83677175 17.34414390 14.64354640 2.97682650 19.20562080 18.07827500 4.01121225 10.18423470 6.88574500 6.47032320 12.36055890 8.54995200 10.89335895 21.36515550 15.33844940 1.69934100 15.52053300 7.77603820 4.95227280 16.60899780 7.71624000 7.64654490 15.79982400 5.32250680 2.80125060 8.44090410 9.69579160 7.54983810 9.15747960 11.25242580 6.96385710 9.97627830 10.61418680 4.00934295 10.15281060 7.07739880 7.04056425 11.28404970 7.16020620 5.76565950 9.56657340 7.34091820 5.44390815 5.63353200 9.02644700 4.50151635 5.94937020 8.60209000 6.21438720 7.02827700 7.93211540 4.94389995 7.34896470 11.54998560 3.50658315 5.36060640 11.03648940 6.59019465 11.29154790 10.44412020 5.25607110 13.52510760 11.45456900 8.11605960 15.47239440 14.86497860 3.53959725 12.61115160 19.35920240 0.14541765 11.59081920 5.46719300 9.61624365 14.59718310 7.34611800 9.61343055 11.52660990 9.35330520 10.61160030 12.84789450 9.62924720 11.28146340 3.43708380 10.00304080 0.72144000 6.12907890 16.23180820 1.06004415 20.07770580 13.48441320 5.63866155 27.06247980 16.66091860 6.79602825 13.74670560 11.79388520 3.77186340 27.93573960 19.17334400 7.27021545 15.29180100 3.39155260 8.55178995 20.72611320 6.72116740 11.37344520 15.66204810 16.56060300 4.83995955 15.71504040 15.85946620 6.45455025 14.65189800 15.26557060 5.11632135 16.90712640 15.37631360 1.87882350 18.69328860 17.55741900 6.04170465 17.14912530 8.24321500 2.88653655 18.58914420 7.66378000 5.62481370 13.64241150 5.91447080 4.13363895 14.54889450 7.61417320 2.64457095 14.74465050 8.57906380 9.26491365 14.21030610 5.89544880 6.80363850 15.98068710 8.61053800 8.33300670 17.67056400 7.27430640 8.72914140 16.48231950 5.60812820 2.20691970 15.97269120 4.43013640 3.27884175 -------------------------------------------------------------------------------------------------------- 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 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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 2382 Maximum index for augmentation-charges 1419 (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 : 312 total energy-change (2. order) : 0.1402452E+04 (-0.4167546E+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 = 10160.06534732 -Hartree energ DENC = -15869.25493717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.59544146 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.01368514 eigenvalues EBANDS = -933.79030930 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1402.45180935 eV energy without entropy = 1402.46549448 energy(sigma->0) = 1402.45637106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1095521E+04 (-0.1051670E+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 = 10160.06534732 -Hartree energ DENC = -15869.25493717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.59544146 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.04234560 eigenvalues EBANDS = -2029.28224163 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 306.93121656 eV energy without entropy = 306.97356216 energy(sigma->0) = 306.94533176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.4946216E+03 (-0.4596184E+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 = 10160.06534732 -Hartree energ DENC = -15869.25493717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.59544146 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.02877078 eigenvalues EBANDS = -2523.91740914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -187.69037613 eV energy without entropy = -187.66160535 energy(sigma->0) = -187.68078587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.8027785E+02 (-0.7245493E+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 = 10160.06534732 -Hartree energ DENC = -15869.25493717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.59544146 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.31128595 eigenvalues EBANDS = -2603.91274120 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -267.96822337 eV energy without entropy = -267.65693741 energy(sigma->0) = -267.86446138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.4946111E+01 (-0.4813929E+01) number of electron 184.0000041 magnetization augmentation part 7.8407269 magnetization Broyden mixing: rms(total) = 0.50374E+01 rms(broyden)= 0.50341E+01 rms(prec ) = 0.54285E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -15869.25493717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 399.59544146 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.30046065 eigenvalues EBANDS = -2608.86967787 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -272.91433473 eV energy without entropy = -272.61387409 energy(sigma->0) = -272.81418118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7083821E+02 (-0.5061861E+02) number of electron 183.9999964 magnetization augmentation part 1.5862183 magnetization Broyden mixing: rms(total) = 0.72030E+01 rms(broyden)= 0.71984E+01 rms(prec ) = 0.81512E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3843 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16444.51033214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 425.49192766 PAW double counting = 8832.10010985 -8686.78903073 entropy T*S EENTRO = -0.07568430 eigenvalues EBANDS = -2125.27658953 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -343.75254628 eV energy without entropy = -343.67686198 energy(sigma->0) = -343.72731818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 279 total energy-change (2. order) : 0.1112737E+03 (-0.9908666E+01) number of electron 184.0000034 magnetization augmentation part 5.2168278 magnetization Broyden mixing: rms(total) = 0.34725E+01 rms(broyden)= 0.34673E+01 rms(prec ) = 0.39413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4502 0.6108 0.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16199.62407338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 419.26685592 PAW double counting = 9429.25325758 -9282.64296920 entropy T*S EENTRO = -0.16718833 eigenvalues EBANDS = -2253.87178440 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -232.47884890 eV energy without entropy = -232.31166057 energy(sigma->0) = -232.42311946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) : 0.1454989E+02 (-0.5083482E+01) number of electron 184.0000027 magnetization augmentation part 5.0784415 magnetization Broyden mixing: rms(total) = 0.33627E+01 rms(broyden)= 0.33585E+01 rms(prec ) = 0.37728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4738 0.8628 0.3544 0.2042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16256.92465789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 420.17105266 PAW double counting = 10370.93433291 -10224.60561661 entropy T*S EENTRO = -0.08853081 eigenvalues EBANDS = -2182.72258988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.92895671 eV energy without entropy = -217.84042590 energy(sigma->0) = -217.89944644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5544132E-01 (-0.4304246E+01) number of electron 183.9999903 magnetization augmentation part 3.6525378 magnetization Broyden mixing: rms(total) = 0.41096E+01 rms(broyden)= 0.41046E+01 rms(prec ) = 0.45841E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4947 1.1411 0.4780 0.1964 0.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16271.33517322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.13020945 PAW double counting = 11211.83230338 -11065.63723022 entropy T*S EENTRO = 0.05764158 eigenvalues EBANDS = -2170.33920191 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -217.98439802 eV energy without entropy = -218.04203960 energy(sigma->0) = -218.00361188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.7728224E+01 (-0.2751182E+01) number of electron 184.0000055 magnetization augmentation part 5.1375353 magnetization Broyden mixing: rms(total) = 0.26181E+01 rms(broyden)= 0.26127E+01 rms(prec ) = 0.29946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4548 1.2349 0.3513 0.3513 0.1821 0.1547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16271.30035617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.70807561 PAW double counting = 12007.94195994 -11861.69155497 entropy T*S EENTRO = 0.02430006 eigenvalues EBANDS = -2163.24565114 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -210.25617375 eV energy without entropy = -210.28047381 energy(sigma->0) = -210.26427377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2753508E+01 (-0.1614031E+01) number of electron 184.0000043 magnetization augmentation part 4.1319824 magnetization Broyden mixing: rms(total) = 0.31765E+01 rms(broyden)= 0.31734E+01 rms(prec ) = 0.35931E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4342 1.3432 0.4544 0.3563 0.1883 0.1315 0.1315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16266.11338558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.96450411 PAW double counting = 12348.85993061 -12202.64118276 entropy T*S EENTRO = -0.19792027 eigenvalues EBANDS = -2165.68166439 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -207.50266536 eV energy without entropy = -207.30474510 energy(sigma->0) = -207.43669194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) : 0.1157334E+01 (-0.3738056E+01) number of electron 184.0000040 magnetization augmentation part 5.4026608 magnetization Broyden mixing: rms(total) = 0.24947E+01 rms(broyden)= 0.24921E+01 rms(prec ) = 0.28578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4536 1.5644 0.6391 0.3894 0.1718 0.1569 0.1569 0.0971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16272.84077652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 422.92167204 PAW double counting = 12644.31204452 -12498.05640847 entropy T*S EENTRO = -0.18783520 eigenvalues EBANDS = -2157.80108032 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -206.34533104 eV energy without entropy = -206.15749584 energy(sigma->0) = -206.28271930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.5364338E+00 (-0.2060668E+01) number of electron 183.9999985 magnetization augmentation part 4.7488139 magnetization Broyden mixing: rms(total) = 0.25635E+01 rms(broyden)= 0.25596E+01 rms(prec ) = 0.29027E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4717 1.7805 0.7152 0.5156 0.2528 0.1790 0.1127 0.1089 0.1089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16291.94473862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.92963614 PAW double counting = 13134.30403901 -12988.20886932 entropy T*S EENTRO = 0.02691976 eigenvalues EBANDS = -2139.22293710 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -205.80889722 eV energy without entropy = -205.83581698 energy(sigma->0) = -205.81787047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.8956485E+00 (-0.1944823E+01) number of electron 184.0000005 magnetization augmentation part 4.5456047 magnetization Broyden mixing: rms(total) = 0.28187E+01 rms(broyden)= 0.28147E+01 rms(prec ) = 0.32008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4610 1.8821 0.7715 0.5753 0.3137 0.1718 0.1375 0.1088 0.1088 0.0795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.54250108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51697339 PAW double counting = 13585.58493365 -13439.48274501 entropy T*S EENTRO = -0.04706500 eigenvalues EBANDS = -2123.24989756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -204.91324870 eV energy without entropy = -204.86618370 energy(sigma->0) = -204.89756037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.3420700E+01 (-0.1146006E+01) number of electron 184.0000057 magnetization augmentation part 4.4071538 magnetization Broyden mixing: rms(total) = 0.23926E+01 rms(broyden)= 0.23874E+01 rms(prec ) = 0.27468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4474 1.9704 0.9121 0.4249 0.4249 0.1758 0.1758 0.1203 0.0956 0.0956 0.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16315.99368043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.80033824 PAW double counting = 13811.34957335 -13665.27929980 entropy T*S EENTRO = -0.06688946 eigenvalues EBANDS = -2111.60964305 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.49254824 eV energy without entropy = -201.42565878 energy(sigma->0) = -201.47025175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.1351761E+00 (-0.1062034E+01) number of electron 183.9999984 magnetization augmentation part 4.1139634 magnetization Broyden mixing: rms(total) = 0.26071E+01 rms(broyden)= 0.26032E+01 rms(prec ) = 0.29230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4361 2.0040 0.9797 0.4673 0.4673 0.2082 0.2082 0.1184 0.1088 0.1088 0.0720 0.0547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16310.92170531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.84020540 PAW double counting = 13932.89931721 -13786.77114168 entropy T*S EENTRO = -0.32063165 eigenvalues EBANDS = -2116.39046905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.35737217 eV energy without entropy = -201.03674052 energy(sigma->0) = -201.25049495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.1275440E+00 (-0.5686060E+00) number of electron 184.0000048 magnetization augmentation part 5.1170026 magnetization Broyden mixing: rms(total) = 0.19763E+01 rms(broyden)= 0.19724E+01 rms(prec ) = 0.22413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4314 2.0390 1.0566 0.5136 0.5136 0.2759 0.2088 0.1265 0.1265 0.0986 0.0986 0.0621 0.0567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.49505654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73903689 PAW double counting = 13985.57692855 -13839.40803351 entropy T*S EENTRO = -0.01207274 eigenvalues EBANDS = -2120.93768375 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -201.22982819 eV energy without entropy = -201.21775545 energy(sigma->0) = -201.22580394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.8340326E+00 (-0.4233065E+00) number of electron 184.0000045 magnetization augmentation part 4.6513450 magnetization Broyden mixing: rms(total) = 0.13637E+01 rms(broyden)= 0.13624E+01 rms(prec ) = 0.16384E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4080 2.0318 1.0921 0.5316 0.5316 0.2860 0.1912 0.1321 0.1321 0.0972 0.0972 0.0671 0.0572 0.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16305.35837682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.77041621 PAW double counting = 14053.33614069 -13907.14699084 entropy T*S EENTRO = -0.36664374 eigenvalues EBANDS = -2120.93739399 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -200.39579558 eV energy without entropy = -200.02915184 energy(sigma->0) = -200.27358100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) : 0.4758812E+00 (-0.6516818E-01) number of electron 184.0000043 magnetization augmentation part 4.8316289 magnetization Broyden mixing: rms(total) = 0.89703E+00 rms(broyden)= 0.89681E+00 rms(prec ) = 0.10395E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3947 2.0356 1.1240 0.5400 0.5400 0.2834 0.1829 0.1829 0.1370 0.1039 0.1039 0.1040 0.0678 0.0678 0.0520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.76446950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73468080 PAW double counting = 14063.48175337 -13917.29156634 entropy T*S EENTRO = -0.44979392 eigenvalues EBANDS = -2118.93757172 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.91991440 eV energy without entropy = -199.47012049 energy(sigma->0) = -199.76998310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1131834E+00 (-0.3880269E+00) number of electron 184.0000025 magnetization augmentation part 4.2222552 magnetization Broyden mixing: rms(total) = 0.14417E+01 rms(broyden)= 0.14397E+01 rms(prec ) = 0.16321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4170 1.9778 1.3942 0.6508 0.6508 0.3233 0.3233 0.1918 0.1460 0.1460 0.0997 0.0997 0.0756 0.0756 0.0519 0.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16310.79768922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.73311041 PAW double counting = 14090.39887340 -13944.19842110 entropy T*S EENTRO = -0.64310359 eigenvalues EBANDS = -2114.83292059 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -200.03309777 eV energy without entropy = -199.38999418 energy(sigma->0) = -199.81872991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1953257E+00 (-0.3405237E+00) number of electron 184.0000014 magnetization augmentation part 4.8468826 magnetization Broyden mixing: rms(total) = 0.15701E+01 rms(broyden)= 0.15659E+01 rms(prec ) = 0.17844E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4180 2.0988 1.3145 0.7165 0.7165 0.3593 0.3593 0.2169 0.2169 0.1271 0.1271 0.0965 0.0965 0.0716 0.0716 0.0494 0.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.31105384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.46887018 PAW double counting = 14104.59598074 -13958.31819113 entropy T*S EENTRO = -0.42763524 eigenvalues EBANDS = -2119.54344705 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -200.22842343 eV energy without entropy = -199.80078819 energy(sigma->0) = -200.08587835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2416868E+00 (-0.5285996E+00) number of electron 184.0000048 magnetization augmentation part 5.0351943 magnetization Broyden mixing: rms(total) = 0.15835E+01 rms(broyden)= 0.15808E+01 rms(prec ) = 0.18148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4196 2.1437 1.4856 0.7322 0.7322 0.4013 0.4013 0.2272 0.2272 0.1314 0.1314 0.0951 0.0951 0.0768 0.0768 0.0761 0.0499 0.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16305.01459319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45507384 PAW double counting = 14133.27372034 -13986.95668014 entropy T*S EENTRO = -0.32476348 eigenvalues EBANDS = -2121.20992054 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -200.47011025 eV energy without entropy = -200.14534677 energy(sigma->0) = -200.36185576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.5028783E+00 (-0.2737376E+00) number of electron 184.0000044 magnetization augmentation part 4.8310247 magnetization Broyden mixing: rms(total) = 0.98744E+00 rms(broyden)= 0.98640E+00 rms(prec ) = 0.11182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4243 2.2440 1.5919 0.7643 0.6350 0.6350 0.3027 0.3027 0.1962 0.1962 0.1317 0.1317 0.0962 0.0962 0.0747 0.0747 0.0650 0.0496 0.0496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16303.78258610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48614304 PAW double counting = 14158.05321845 -14011.72820746 entropy T*S EENTRO = -0.57986170 eigenvalues EBANDS = -2121.72299104 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.96723191 eV energy without entropy = -199.38737020 energy(sigma->0) = -199.77394467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.4533938E-01 (-0.1365183E+00) number of electron 184.0000021 magnetization augmentation part 4.4398554 magnetization Broyden mixing: rms(total) = 0.11539E+01 rms(broyden)= 0.11509E+01 rms(prec ) = 0.13018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4136 2.2740 1.6034 0.8393 0.6246 0.6246 0.3179 0.3179 0.2085 0.2085 0.1335 0.1335 0.0960 0.0960 0.0769 0.0769 0.0643 0.0643 0.0508 0.0485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16305.70418093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.55515216 PAW double counting = 14183.78749876 -14037.47086953 entropy T*S EENTRO = -0.77045900 eigenvalues EBANDS = -2119.62608690 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.92189253 eV energy without entropy = -199.15143353 energy(sigma->0) = -199.66507286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) : 0.1400148E+00 (-0.4072075E-01) number of electron 184.0000023 magnetization augmentation part 4.5013458 magnetization Broyden mixing: rms(total) = 0.60158E+00 rms(broyden)= 0.60096E+00 rms(prec ) = 0.66977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4064 2.2959 1.6415 0.9260 0.6079 0.6079 0.3176 0.3176 0.2294 0.2294 0.1326 0.1326 0.1095 0.0939 0.0939 0.0848 0.0731 0.0731 0.0614 0.0495 0.0495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.50183303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.57419121 PAW double counting = 14188.59963995 -14042.28963697 entropy T*S EENTRO = -0.77586035 eigenvalues EBANDS = -2118.69543143 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.78187771 eV energy without entropy = -199.00601736 energy(sigma->0) = -199.52325759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.2869362E-01 (-0.3399992E-01) number of electron 184.0000017 magnetization augmentation part 4.5265347 magnetization Broyden mixing: rms(total) = 0.54416E+00 rms(broyden)= 0.54366E+00 rms(prec ) = 0.61384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4026 2.3081 1.6856 0.9425 0.6347 0.6347 0.3444 0.3058 0.3058 0.1943 0.1943 0.1287 0.1287 0.0954 0.0954 0.0942 0.0736 0.0736 0.0664 0.0505 0.0505 0.0480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.75699332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.53733592 PAW double counting = 14190.40558825 -14044.08884530 entropy T*S EENTRO = -0.83259940 eigenvalues EBANDS = -2117.38211039 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.81057133 eV energy without entropy = -198.97797193 energy(sigma->0) = -199.53303820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1571570E-01 (-0.3309399E-01) number of electron 184.0000029 magnetization augmentation part 4.6034322 magnetization Broyden mixing: rms(total) = 0.28425E+00 rms(broyden)= 0.28307E+00 rms(prec ) = 0.32225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4045 2.3400 1.8133 0.9668 0.6130 0.6130 0.4635 0.3304 0.3304 0.1888 0.1888 0.1565 0.1310 0.1310 0.0961 0.0961 0.0744 0.0744 0.0695 0.0695 0.0487 0.0510 0.0530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.58551891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.51359603 PAW double counting = 14187.11045073 -14040.78761981 entropy T*S EENTRO = -0.77976683 eigenvalues EBANDS = -2117.57304976 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.79485563 eV energy without entropy = -199.01508880 energy(sigma->0) = -199.53493335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.2162614E-01 (-0.1020981E-01) number of electron 184.0000020 magnetization augmentation part 4.5870331 magnetization Broyden mixing: rms(total) = 0.35004E+00 rms(broyden)= 0.34958E+00 rms(prec ) = 0.39511E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3999 2.3326 1.8944 0.9932 0.5929 0.5929 0.5073 0.3500 0.3500 0.2052 0.1950 0.1950 0.1319 0.1319 0.0952 0.0952 0.0991 0.0734 0.0734 0.0733 0.0645 0.0484 0.0509 0.0509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.72726723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50942267 PAW double counting = 14187.40807330 -14041.08165443 entropy T*S EENTRO = -0.82125399 eigenvalues EBANDS = -2117.41085500 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.81648176 eV energy without entropy = -198.99522778 energy(sigma->0) = -199.54273044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.8113999E-02 (-0.7955076E-02) number of electron 184.0000030 magnetization augmentation part 4.6106778 magnetization Broyden mixing: rms(total) = 0.19528E+00 rms(broyden)= 0.19451E+00 rms(prec ) = 0.22115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3959 2.3471 1.9905 1.0204 0.5865 0.5865 0.4185 0.4081 0.4081 0.2523 0.1998 0.1998 0.1326 0.1326 0.0951 0.0951 0.1053 0.0934 0.0742 0.0742 0.0651 0.0651 0.0486 0.0514 0.0514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.19581686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.50700209 PAW double counting = 14183.11827434 -14036.78962487 entropy T*S EENTRO = -0.76197173 eigenvalues EBANDS = -2117.99328364 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.80836776 eV energy without entropy = -199.04639603 energy(sigma->0) = -199.55437719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1302942E-01 (-0.7249598E-02) number of electron 184.0000028 magnetization augmentation part 4.5919425 magnetization Broyden mixing: rms(total) = 0.17992E+00 rms(broyden)= 0.17979E+00 rms(prec ) = 0.20578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4296 2.4979 2.3209 1.0530 0.7347 0.7347 0.6071 0.4609 0.3399 0.3399 0.2119 0.2119 0.1710 0.1301 0.1301 0.1169 0.0955 0.0955 0.0740 0.0740 0.0711 0.0666 0.0483 0.0522 0.0503 0.0503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.25145875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49339796 PAW double counting = 14181.06881263 -14034.73610956 entropy T*S EENTRO = -0.79774222 eigenvalues EBANDS = -2117.90535016 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.82139719 eV energy without entropy = -199.02365497 energy(sigma->0) = -199.55548311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.4334730E-01 (-0.1952122E-01) number of electron 184.0000023 magnetization augmentation part 4.6828509 magnetization Broyden mixing: rms(total) = 0.54544E+00 rms(broyden)= 0.54510E+00 rms(prec ) = 0.61974E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4411 2.7046 2.2809 1.1334 0.8170 0.8170 0.5888 0.5888 0.3134 0.3134 0.3002 0.1993 0.1993 0.1598 0.1314 0.1314 0.1104 0.0954 0.0954 0.0740 0.0740 0.0714 0.0663 0.0484 0.0507 0.0507 0.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.20952936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.46057005 PAW double counting = 14170.67297403 -14024.33188994 entropy T*S EENTRO = -0.75527882 eigenvalues EBANDS = -2118.00864336 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.86474449 eV energy without entropy = -199.10946567 energy(sigma->0) = -199.61298488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.2602804E-01 (-0.1887805E-01) number of electron 184.0000023 magnetization augmentation part 4.5633164 magnetization Broyden mixing: rms(total) = 0.21140E+00 rms(broyden)= 0.21053E+00 rms(prec ) = 0.24077E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4523 2.5279 2.5279 1.2219 0.8820 0.8820 0.6610 0.6610 0.4032 0.3243 0.3243 0.2084 0.1979 0.1979 0.1320 0.1320 0.1349 0.1151 0.0955 0.0955 0.0741 0.0741 0.0713 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.73277224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.48334377 PAW double counting = 14169.79172240 -14023.45122608 entropy T*S EENTRO = -0.81049463 eigenvalues EBANDS = -2117.42634257 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.83871645 eV energy without entropy = -199.02822182 energy(sigma->0) = -199.56855157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1445651E-01 (-0.1598946E-02) number of electron 184.0000024 magnetization augmentation part 4.5678334 magnetization Broyden mixing: rms(total) = 0.18439E+00 rms(broyden)= 0.18422E+00 rms(prec ) = 0.21390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4669 2.7843 2.4718 1.4756 1.0484 0.7236 0.7236 0.5173 0.5173 0.4076 0.3003 0.3003 0.1989 0.1989 0.2010 0.1501 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.59411979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47565372 PAW double counting = 14163.68310920 -14017.34425097 entropy T*S EENTRO = -0.80063108 eigenvalues EBANDS = -2117.57998694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.85317296 eV energy without entropy = -199.05254188 energy(sigma->0) = -199.58629593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.6106720E-02 (-0.3243565E-02) number of electron 184.0000028 magnetization augmentation part 4.5924240 magnetization Broyden mixing: rms(total) = 0.13495E+00 rms(broyden)= 0.13433E+00 rms(prec ) = 0.15019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4767 2.5865 2.5865 1.7480 1.0212 0.7594 0.7306 0.7306 0.4903 0.4903 0.3164 0.3164 0.2481 0.2021 0.2021 0.1952 0.1448 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.27712927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47424408 PAW double counting = 14161.90970150 -14015.56981655 entropy T*S EENTRO = -0.78097280 eigenvalues EBANDS = -2117.92235955 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.85927968 eV energy without entropy = -199.07830688 energy(sigma->0) = -199.59895541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1203231E-01 (-0.6510164E-03) number of electron 184.0000028 magnetization augmentation part 4.5622249 magnetization Broyden mixing: rms(total) = 0.21560E+00 rms(broyden)= 0.21554E+00 rms(prec ) = 0.24562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4990 3.0959 2.5265 1.7661 1.1840 0.7872 0.7872 0.6407 0.6407 0.4896 0.4029 0.3155 0.3155 0.2007 0.2007 0.2075 0.2075 0.1470 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.56737808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.47479827 PAW double counting = 14162.36404314 -14016.02485312 entropy T*S EENTRO = -0.78514096 eigenvalues EBANDS = -2117.63983415 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.87131199 eV energy without entropy = -199.08617103 energy(sigma->0) = -199.60959833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 297 total energy-change (2. order) :-0.7684524E-02 (-0.4852453E-02) number of electron 184.0000025 magnetization augmentation part 4.6235672 magnetization Broyden mixing: rms(total) = 0.18304E+00 rms(broyden)= 0.18270E+00 rms(prec ) = 0.20926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5068 3.2868 2.4704 1.7771 1.0855 0.9043 0.9043 0.6706 0.6706 0.4784 0.4784 0.3655 0.3122 0.3122 0.2007 0.2007 0.1962 0.1962 0.1469 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.24244746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45876813 PAW double counting = 14159.22912755 -14012.88676565 entropy T*S EENTRO = -0.77017212 eigenvalues EBANDS = -2117.97455987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.87899651 eV energy without entropy = -199.10882439 energy(sigma->0) = -199.62227247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4351321E-02 (-0.2582281E-02) number of electron 184.0000029 magnetization augmentation part 4.6061668 magnetization Broyden mixing: rms(total) = 0.97108E-01 rms(broyden)= 0.96844E-01 rms(prec ) = 0.10866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5192 3.2436 2.4903 1.6103 1.1942 1.1794 1.1794 0.6985 0.6985 0.5156 0.5156 0.3777 0.3164 0.3164 0.2787 0.2011 0.2011 0.1975 0.1975 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.20493062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45641340 PAW double counting = 14159.66177866 -14013.31807695 entropy T*S EENTRO = -0.77603725 eigenvalues EBANDS = -2118.00954798 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.88334783 eV energy without entropy = -199.10731058 energy(sigma->0) = -199.62466875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.4135514E-02 (-0.4499722E-03) number of electron 184.0000028 magnetization augmentation part 4.6160553 magnetization Broyden mixing: rms(total) = 0.51281E-01 rms(broyden)= 0.51238E-01 rms(prec ) = 0.58675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5625 4.0120 2.4246 1.9845 1.3290 1.3290 1.0574 0.7244 0.7244 0.6045 0.6045 0.4432 0.3920 0.3190 0.3190 0.2978 0.2008 0.2008 0.1970 0.1970 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.11463303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.45073372 PAW double counting = 14160.21240196 -14013.86757980 entropy T*S EENTRO = -0.77480810 eigenvalues EBANDS = -2118.10065101 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.88748335 eV energy without entropy = -199.11267524 energy(sigma->0) = -199.62921398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.7572740E-02 (-0.2886258E-03) number of electron 184.0000026 magnetization augmentation part 4.5916583 magnetization Broyden mixing: rms(total) = 0.53978E-01 rms(broyden)= 0.53685E-01 rms(prec ) = 0.60639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5943 4.6546 2.4548 2.3190 1.3421 1.3421 1.1558 0.7413 0.7413 0.6039 0.6039 0.5464 0.3750 0.3750 0.3185 0.3185 0.3154 0.2008 0.2008 0.1970 0.1970 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.18169731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44796275 PAW double counting = 14160.53119867 -14014.18604134 entropy T*S EENTRO = -0.78764617 eigenvalues EBANDS = -2118.02588560 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.89505609 eV energy without entropy = -199.10740991 energy(sigma->0) = -199.63250736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.3788984E-02 (-0.7799963E-04) number of electron 184.0000027 magnetization augmentation part 4.6054223 magnetization Broyden mixing: rms(total) = 0.21266E-01 rms(broyden)= 0.21206E-01 rms(prec ) = 0.24213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6102 4.9181 2.6335 2.3251 1.4679 1.2145 1.2145 0.7573 0.7573 0.7328 0.7328 0.4810 0.4810 0.3563 0.3563 0.3182 0.3182 0.2957 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16307.02186055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44289794 PAW double counting = 14160.83946192 -14014.49324151 entropy T*S EENTRO = -0.78150590 eigenvalues EBANDS = -2118.19164988 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.89884507 eV energy without entropy = -199.11733917 energy(sigma->0) = -199.63834310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.2895290E-02 (-0.1228628E-03) number of electron 184.0000027 magnetization augmentation part 4.6140362 magnetization Broyden mixing: rms(total) = 0.51054E-01 rms(broyden)= 0.51010E-01 rms(prec ) = 0.58926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6362 5.4849 2.8720 2.3084 1.7503 1.1619 1.1619 1.0035 0.7108 0.7108 0.7379 0.5212 0.5212 0.3674 0.3674 0.3167 0.3167 0.3103 0.2820 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.96212909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.44029795 PAW double counting = 14160.87313434 -14014.52631133 entropy T*S EENTRO = -0.77676682 eigenvalues EBANDS = -2118.25701832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90174036 eV energy without entropy = -199.12497354 energy(sigma->0) = -199.64281809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1177340E-02 (-0.6552739E-04) number of electron 184.0000028 magnetization augmentation part 4.6066111 magnetization Broyden mixing: rms(total) = 0.22884E-01 rms(broyden)= 0.22844E-01 rms(prec ) = 0.25850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6438 5.8035 2.7455 2.4028 1.5272 1.5272 1.1597 0.8764 0.8764 0.6982 0.6982 0.5497 0.5497 0.4335 0.3880 0.3880 0.3185 0.3185 0.3000 0.2627 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.90940288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43928042 PAW double counting = 14161.02988177 -14014.68311720 entropy T*S EENTRO = -0.77953488 eigenvalues EBANDS = -2118.30707783 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90291770 eV energy without entropy = -199.12338282 energy(sigma->0) = -199.64307274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.8038268E-03 (-0.2179194E-04) number of electron 184.0000027 magnetization augmentation part 4.6017625 magnetization Broyden mixing: rms(total) = 0.69703E-02 rms(broyden)= 0.68277E-02 rms(prec ) = 0.78582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6884 6.5022 3.0883 2.3997 2.0358 1.4114 1.4114 1.0133 0.7619 0.7193 0.7193 0.6066 0.6066 0.4543 0.4543 0.3919 0.3919 0.3180 0.3180 0.3024 0.2538 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.93428149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43974673 PAW double counting = 14161.18525860 -14014.83873815 entropy T*S EENTRO = -0.78218720 eigenvalues EBANDS = -2118.28057292 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90372153 eV energy without entropy = -199.12153433 energy(sigma->0) = -199.64299246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1205226E-02 (-0.1117996E-04) number of electron 184.0000027 magnetization augmentation part 4.6034691 magnetization Broyden mixing: rms(total) = 0.82569E-02 rms(broyden)= 0.82535E-02 rms(prec ) = 0.96559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7132 6.8668 3.2055 2.4984 2.1495 1.5230 1.5230 1.0593 0.8290 0.8290 0.6976 0.6976 0.5729 0.5729 0.4453 0.3828 0.3828 0.3869 0.3186 0.3186 0.2988 0.2577 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.87236195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43829719 PAW double counting = 14161.15521665 -14014.80861742 entropy T*S EENTRO = -0.78078176 eigenvalues EBANDS = -2118.34373237 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90492675 eV energy without entropy = -199.12414499 energy(sigma->0) = -199.64466617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.5914393E-03 (-0.7617827E-05) number of electron 184.0000027 magnetization augmentation part 4.6017603 magnetization Broyden mixing: rms(total) = 0.11307E-01 rms(broyden)= 0.11281E-01 rms(prec ) = 0.13082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7412 7.2157 3.4750 2.4737 2.1564 1.7205 1.7205 0.9921 0.9921 0.9834 0.7091 0.7091 0.6081 0.6081 0.4982 0.4982 0.3687 0.3687 0.3609 0.3184 0.3184 0.2974 0.2570 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.86743584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43793621 PAW double counting = 14161.15860334 -14014.81215759 entropy T*S EENTRO = -0.78281968 eigenvalues EBANDS = -2118.34669754 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90551819 eV energy without entropy = -199.12269851 energy(sigma->0) = -199.64457830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.4099182E-03 (-0.4667095E-05) number of electron 184.0000027 magnetization augmentation part 4.6020925 magnetization Broyden mixing: rms(total) = 0.77899E-02 rms(broyden)= 0.77890E-02 rms(prec ) = 0.88519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7621 7.5401 3.7652 2.3934 2.3934 1.9769 1.3590 1.3590 1.0071 0.8063 0.8063 0.7140 0.7140 0.5587 0.5587 0.5034 0.4875 0.3750 0.3750 0.3626 0.3185 0.3185 0.2984 0.2573 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.83326036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43747732 PAW double counting = 14161.12262356 -14014.77623782 entropy T*S EENTRO = -0.78233179 eigenvalues EBANDS = -2118.38125194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90592811 eV energy without entropy = -199.12359632 energy(sigma->0) = -199.64515085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1936229E-03 (-0.6521226E-05) number of electron 184.0000027 magnetization augmentation part 4.6033161 magnetization Broyden mixing: rms(total) = 0.60968E-02 rms(broyden)= 0.60662E-02 rms(prec ) = 0.68629E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7834 7.7695 4.0571 2.5358 2.4858 1.8932 1.4919 1.4919 1.0184 0.8937 0.8937 0.7115 0.7115 0.5850 0.5850 0.5449 0.5449 0.3806 0.3806 0.3695 0.3695 0.3185 0.3185 0.2986 0.2572 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.80054948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43697323 PAW double counting = 14161.07937793 -14014.73288345 entropy T*S EENTRO = -0.78108180 eigenvalues EBANDS = -2118.41501108 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90612173 eV energy without entropy = -199.12503994 energy(sigma->0) = -199.64576113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1583532E-03 (-0.2655206E-05) number of electron 184.0000027 magnetization augmentation part 4.6040099 magnetization Broyden mixing: rms(total) = 0.36664E-02 rms(broyden)= 0.36594E-02 rms(prec ) = 0.42252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8082 8.0516 4.3482 2.8693 2.4405 1.8074 1.6445 1.6445 1.0305 0.9208 0.9208 0.7127 0.7127 0.7282 0.6650 0.5437 0.5437 0.4789 0.3753 0.3753 0.3746 0.3746 0.3185 0.3185 0.2986 0.2572 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.78645419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43650719 PAW double counting = 14161.04865225 -14014.70212352 entropy T*S EENTRO = -0.78108467 eigenvalues EBANDS = -2118.42883006 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90628009 eV energy without entropy = -199.12519542 energy(sigma->0) = -199.64591853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 192 total energy-change (2. order) :-0.7159229E-04 (-0.8650202E-06) number of electron 184.0000027 magnetization augmentation part 4.6028363 magnetization Broyden mixing: rms(total) = 0.82276E-03 rms(broyden)= 0.81128E-03 rms(prec ) = 0.92709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8285 8.2213 4.6893 2.8989 2.5199 2.0203 1.6363 1.6363 1.1335 0.9655 0.9655 0.7687 0.7687 0.7153 0.7153 0.5617 0.5617 0.5224 0.4646 0.3752 0.3752 0.3825 0.3662 0.3185 0.3185 0.2986 0.2572 0.2008 0.2008 0.1969 0.1969 0.1471 0.1319 0.1319 0.1125 0.0955 0.0955 0.0741 0.0741 0.0714 0.0664 0.0484 0.0507 0.0507 0.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.77987642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43641584 PAW double counting = 14161.02162555 -14014.67511839 entropy T*S EENTRO = -0.78158144 eigenvalues EBANDS = -2118.43486974 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90635168 eV energy without entropy = -199.12477024 energy(sigma->0) = -199.64582453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 183 total energy-change (2. order) :-0.4689101E-04 (-0.2712872E-06) number of electron 184.0000027 magnetization augmentation part 4.6028876 magnetization Broyden mixing: rms(total) = 0.50147E-03 rms(broyden)= 0.49988E-03 rms(prec ) = 0.59056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8555 8.3244 4.9245 2.6401 2.6401 1.9476 1.9476 1.3262 1.0661 0.8772 0.8772 0.6979 0.6979 0.5810 0.5810 0.4948 0.4948 0.4487 0.3667 0.3667 0.3677 0.3165 0.2783 0.2783 0.2614 0.1949 0.1949 0.1461 0.1303 0.1004 0.1004 0.0185 0.0276 0.0385 0.0797 0.0797 0.0666 0.0666 0.0646 0.0544 0.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.77232875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43628728 PAW double counting = 14161.02990063 -14014.68340128 entropy T*S EENTRO = -0.78160879 eigenvalues EBANDS = -2118.44230058 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90639857 eV energy without entropy = -199.12478978 energy(sigma->0) = -199.64586231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) :-0.2707579E-04 (-0.2030656E-06) number of electron 184.0000027 magnetization augmentation part 4.6030191 magnetization Broyden mixing: rms(total) = 0.32835E-03 rms(broyden)= 0.32756E-03 rms(prec ) = 0.36915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 8.5403 5.3830 3.1196 2.3127 2.3127 2.0174 1.3859 1.3859 0.9232 0.9232 0.6961 0.6961 0.6878 0.5701 0.5701 0.4849 0.4849 0.4433 0.3651 0.3651 0.3660 0.3161 0.2801 0.2801 0.2614 0.1959 0.1959 0.1456 0.1305 0.1002 0.1002 0.0187 0.0277 0.0389 0.0798 0.0798 0.0662 0.0662 0.0643 0.0526 0.0545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.76660324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43616587 PAW double counting = 14161.03426585 -14014.68776794 entropy T*S EENTRO = -0.78153982 eigenvalues EBANDS = -2118.44799928 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90642565 eV energy without entropy = -199.12488582 energy(sigma->0) = -199.64591237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) :-0.2419063E-04 (-0.2110574E-06) number of electron 184.0000027 magnetization augmentation part 4.6029048 magnetization Broyden mixing: rms(total) = 0.22495E-03 rms(broyden)= 0.22323E-03 rms(prec ) = 0.26068E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 8.7342 5.6516 3.3847 2.4910 2.4910 1.7849 1.4946 1.4016 0.9450 0.9450 0.9559 0.6896 0.6896 0.6019 0.6019 0.5003 0.5003 0.4885 0.4385 0.3661 0.3661 0.3660 0.3158 0.2828 0.2828 0.2614 0.1961 0.1961 0.1456 0.1301 0.0993 0.0993 0.0186 0.0278 0.0387 0.0799 0.0799 0.0664 0.0664 0.0643 0.0543 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.76254951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43611729 PAW double counting = 14161.03970318 -14014.69321399 entropy T*S EENTRO = -0.78157010 eigenvalues EBANDS = -2118.45198962 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90644984 eV energy without entropy = -199.12487974 energy(sigma->0) = -199.64592647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 165 total energy-change (2. order) :-0.1036908E-04 (-0.1144537E-06) number of electron 184.0000027 magnetization augmentation part 4.6029821 magnetization Broyden mixing: rms(total) = 0.41587E-03 rms(broyden)= 0.41550E-03 rms(prec ) = 0.47055E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 8.8191 5.9648 3.6092 2.5571 2.5571 1.8500 1.8500 1.2096 1.2096 0.9138 0.9138 0.7765 0.6911 0.6911 0.5815 0.5815 0.4901 0.4901 0.4715 0.4264 0.3609 0.3609 0.3659 0.3212 0.2848 0.2848 0.2599 0.1962 0.1962 0.1450 0.1303 0.0994 0.0994 0.0177 0.0278 0.0385 0.0798 0.0798 0.0661 0.0661 0.0643 0.0550 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.76168381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43608965 PAW double counting = 14161.04606592 -14014.69958048 entropy T*S EENTRO = -0.78156811 eigenvalues EBANDS = -2118.45283629 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -199.90646021 eV energy without entropy = -199.12489209 energy(sigma->0) = -199.64593750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 174 total energy-change (2. order) :-0.6194689E-05 (-0.6821883E-07) number of electron 184.0000027 magnetization augmentation part 4.6029821 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 10160.06534732 -Hartree energ DENC = -16306.76088791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.43609411 PAW double counting = 14161.04880638 -14014.70232275 entropy T*S EENTRO = -0.78156101 eigenvalues EBANDS = -2118.45364813 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-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 10.318 13.724 -0.003 0.001 0.006 0.010 -0.002 -0.019 13.724 18.252 -0.004 0.002 0.008 0.013 -0.002 -0.026 -0.003 -0.004 -4.418 -0.004 -0.003 8.634 0.007 0.006 0.001 0.002 -0.004 -4.420 -0.006 0.007 8.637 0.010 0.006 0.008 -0.003 -0.006 -4.413 0.006 0.010 8.621 0.010 0.013 8.634 0.007 0.006 -19.013 -0.015 -0.015 -0.002 -0.002 0.007 8.637 0.010 -0.015 -19.017 -0.018 -0.019 -0.026 0.006 0.010 8.621 -0.015 -0.018 -18.983 total augmentation occupancy for first ion, spin component: 1 8.418 -3.755 -0.286 -0.270 0.080 -0.041 -0.028 0.033 -3.755 1.780 0.233 0.107 -0.111 0.023 0.010 -0.025 -0.286 0.233 1.480 -0.128 -0.174 0.122 -0.013 -0.010 -0.270 0.107 -0.128 1.632 0.017 -0.014 0.144 0.007 0.080 -0.111 -0.174 0.017 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0.00000 ------------------------------------------------------------------------------------- Total 14.4861772 51.6578052 47.1626741 31.1626354 -24.6386583 -7.5776681 in kB 2.5788250 9.1961072 8.3958853 5.5475631 -4.3861666 -1.3489742 external PRESSURE = 6.7236058 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 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----------------------------------------------------------------------------------- 8.47105 10.31949 6.60813 -0.620351 -3.964883 3.862049 10.34750 7.61317 6.12209 32.508575 124.493677 -70.173401 6.43595 8.82500 5.22797 -0.400068 -0.464508 -0.152950 25.38454 14.51125 5.53365 0.780997 -0.036920 2.169033 29.58777 14.30594 4.59976 -0.248613 0.023090 0.098344 15.86175 15.39440 5.34588 -4.263211 4.969766 -1.793594 9.73968 9.48781 5.96949 1.648729 -3.214896 -4.512678 7.29980 10.44437 5.48265 -3.339926 1.111602 -3.445951 11.51630 10.30444 6.65428 4.441885 1.848878 7.507918 6.73259 4.54843 13.17521 0.009065 -0.011221 0.006082 12.31126 7.47092 9.59224 1.183341 -1.819513 -1.267016 25.83750 13.88625 8.60979 -0.138825 0.744989 -2.256637 18.80493 15.55786 4.34769 -1.535989 1.008299 -1.265499 17.49481 8.27949 4.82237 -3.825346 -0.275453 -3.472021 15.08194 6.58248 3.82682 -2.890998 0.172682 -3.531268 15.40544 7.24435 7.29709 -24.461753 -9.824658 -10.764532 10.51879 9.62349 4.38172 -3.630794 2.780609 -2.610260 9.70539 11.08019 7.87308 3.743777 1.648811 1.541370 8.12235 11.39450 4.29707 -3.674997 -0.599578 -2.814282 6.23128 11.42282 6.14799 -4.867101 0.542757 1.604526 13.10050 13.15556 9.21374 0.464711 -2.102721 -1.252841 20.26168 10.46358 4.83677 -0.774184 -0.011281 0.181597 17.34414 14.64355 2.97683 -1.523865 3.622270 -3.173200 19.20562 18.07828 4.01121 -1.002336 -3.159846 2.425964 10.18423 6.88575 6.47032 -26.607107 -153.084866 -6.567486 12.36056 8.54995 10.89336 -1.802921 7.484367 1.360604 21.36516 15.33845 1.69934 -0.267760 0.016942 0.284465 15.52053 7.77604 4.95227 3.961077 0.466131 3.750560 16.60900 7.71624 7.64654 24.348516 8.991720 11.583503 15.79982 5.32251 2.80125 -2.893078 -0.460451 3.928635 8.44090 9.69579 7.54984 -1.097061 0.515640 -0.768736 9.15748 11.25243 6.96386 1.149241 2.671115 0.932761 9.97628 10.61419 4.00934 1.496140 -3.593719 0.909933 10.15281 7.07740 7.04056 -7.130799 19.748161 88.792497 11.28405 7.16021 5.76566 6.005703 3.806360 -4.956036 9.56657 7.34092 5.44391 -4.348101 3.481922 -6.764955 5.63353 9.02645 4.50152 -0.150362 -0.440043 -0.107560 5.94937 8.60209 6.21439 0.238788 0.135486 -0.534255 7.02828 7.93212 4.94390 -0.204591 0.375414 -0.144580 7.34896 11.54999 3.50658 3.102174 -0.262977 2.588966 5.36061 11.03649 6.59019 2.514910 1.241069 -1.427296 11.29155 10.44412 5.25607 0.130786 1.456189 -2.257545 13.52511 11.45457 8.11606 -1.118138 1.553508 0.858097 15.47239 14.86498 3.53960 2.540712 -0.102251 2.161891 12.61115 19.35920 0.14542 -0.003345 0.003218 0.003383 11.59082 5.46719 9.61624 0.259824 1.713397 0.513103 14.59718 7.34612 9.61343 -1.020096 1.957140 -0.652926 11.52661 9.35331 10.61160 1.362370 -2.982722 0.537348 12.84789 9.62925 11.28146 -0.385424 -4.456316 -1.268216 3.43708 10.00304 0.72144 0.030877 -0.013909 0.019291 6.12908 16.23181 1.06004 -0.000194 -0.004607 0.002650 20.07771 13.48441 5.63866 -0.435763 0.310983 -0.622454 27.06248 16.66092 6.79603 -0.194038 -0.093306 0.093745 13.74671 11.79389 3.77186 -0.073264 -0.010069 0.081812 27.93574 19.17334 7.27022 -0.218347 -0.640920 -0.114361 15.29180 3.39155 8.55179 -0.065973 0.219877 -0.081302 20.72611 6.72117 11.37345 -0.073661 0.012532 -0.061389 15.66205 16.56060 4.83996 1.286121 -2.380658 0.850399 15.71504 15.85947 6.45455 0.658682 -1.879619 -1.531547 14.65190 15.26557 5.11632 1.822554 -0.522561 0.720311 16.90713 15.37631 1.87882 2.179968 -2.624963 4.210075 18.69329 17.55742 6.04170 0.537898 0.227033 -2.387093 17.14913 8.24321 2.88654 1.189891 0.118908 2.602726 18.58914 7.66378 5.62481 -0.086527 -0.236366 0.007499 13.64241 5.91447 4.13364 1.349604 0.523824 0.458641 14.54889 7.61417 2.64457 0.645019 -0.983183 0.943562 14.74465 8.57906 9.26491 0.400348 -1.815059 0.166092 14.21031 5.89545 6.80364 1.538995 1.352062 1.327481 15.98069 8.61054 8.33301 1.091234 -1.292625 -0.801141 17.67056 7.27431 8.72914 -2.386362 1.107536 -2.776725 16.48232 5.60813 2.20692 2.904721 0.806593 -2.303608 15.97269 4.43014 3.27884 0.234037 0.102106 -0.471571 ----------------------------------------------------------------------------------- total drift: -0.031266 -0.015009 -0.002176 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -199.9064664002 eV energy without entropy= -199.1249053906 energy(sigma->0) = -199.64594606 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.736 1.562 0.022 2.320 2 0.895 2.143 0.231 3.270 3 0.673 1.493 0.017 2.183 4 0.894 0.754 0.000 1.649 5 0.890 0.784 0.000 1.674 6 0.676 1.223 0.011 1.911 7 0.761 1.047 0.268 2.076 8 0.697 1.070 0.408 2.176 9 0.841 0.807 0.075 1.722 10 0.934 0.515 0.000 1.448 11 0.839 0.651 0.109 1.599 12 0.947 0.456 0.001 1.404 13 0.922 0.372 0.024 1.317 14 0.743 0.691 0.063 1.496 15 0.670 0.917 0.222 1.810 16 0.820 0.991 0.332 2.142 17 1.285 2.790 0.009 4.085 18 1.311 2.716 0.009 4.036 19 1.261 2.835 0.008 4.104 20 1.247 2.936 0.009 4.192 21 1.324 2.522 0.000 3.846 22 1.323 2.525 0.000 3.848 23 1.304 2.617 0.002 3.924 24 1.324 2.522 0.000 3.846 25 1.186 3.139 0.125 4.450 26 0.991 2.047 0.009 3.048 27 1.135 1.584 0.000 2.718 28 1.032 1.936 0.006 2.974 29 1.062 2.159 0.016 3.237 30 0.979 2.228 0.016 3.223 31 0.150 0.002 0.000 0.152 32 0.147 0.006 0.000 0.153 33 0.106 0.002 0.000 0.109 34 0.360 0.028 0.002 0.391 35 0.148 0.003 0.000 0.151 36 0.143 0.004 0.000 0.148 37 0.160 0.002 0.000 0.163 38 0.157 0.002 0.000 0.159 39 0.160 0.002 0.000 0.162 40 0.122 0.003 0.000 0.125 41 0.133 0.004 0.000 0.137 42 0.140 0.003 0.000 0.143 43 0.087 0.000 0.000 0.087 44 0.077 0.000 0.000 0.077 45 0.101 0.000 0.000 0.101 46 0.114 0.000 0.000 0.114 47 0.109 0.000 0.000 0.109 48 0.125 0.002 0.000 0.127 49 0.111 0.002 0.000 0.112 50 0.104 0.000 0.000 0.104 51 0.102 0.000 0.000 0.102 52 0.094 0.000 0.000 0.094 53 0.094 0.000 0.000 0.094 54 0.102 0.000 0.000 0.102 55 0.097 0.000 0.000 0.097 56 0.103 0.000 0.000 0.103 57 0.101 0.000 0.000 0.101 58 0.136 0.001 0.000 0.138 59 0.133 0.002 0.000 0.134 60 0.136 0.001 0.000 0.137 61 0.094 0.001 0.000 0.095 62 0.088 0.000 0.000 0.088 63 0.110 0.000 0.000 0.110 64 0.141 0.001 0.000 0.142 65 0.136 0.000 0.000 0.136 66 0.134 0.000 0.000 0.135 67 0.111 0.000 0.000 0.111 68 0.110 0.000 0.000 0.111 69 0.108 0.002 0.000 0.110 70 0.088 0.000 0.000 0.089 71 0.181 0.005 0.000 0.187 72 0.158 0.004 0.000 0.162 -------------------------------------------------- tot 35.02 50.11 2.00 87.13 total amount of memory used by VASP MPI-rank0 563003. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7971. 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): 840.811 User time (sec): 732.942 System time (sec): 107.869 Elapsed time (sec): 840.768 Maximum memory used (kb): 1343356. Average memory used (kb): N/A Minor page faults: 590929 Major page faults: 0 Voluntary context switches: 16747