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 2024.09.19 15:50:33 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 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 = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 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 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 F 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 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 = 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 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 25 2.35 12 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38 6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.334 0.659 0.526- 76 1.57 78 1.62 43 1.64 74 1.66 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38 17 0.100 0.542 0.823- 48 1.65 36 2.36 16 2.36 20 2.39 18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.355 0.541 0.436- 43 1.62 27 2.37 6 2.37 38 2.39 27 0.606 0.538 0.309- 52 1.67 30 2.37 26 2.37 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36 37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39 38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.39 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.601 0.661 0.739- 77 1.59 75 1.60 56 1.65 74 1.66 43 0.358 0.594 0.518- 26 1.62 11 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.130 0.599 0.754- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.594 0.596 0.744- 37 1.63 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.033 0.623 0.732- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.622 0.521- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.438 0.744 0.653- 79 1.02 74 0.464 0.683 0.633- 11 1.66 42 1.66 75 0.803 0.675 0.721- 42 1.60 76 0.362 0.678 0.389- 11 1.57 77 0.556 0.680 0.876- 42 1.59 78 0.129 0.669 0.554- 11 1.62 79 0.417 0.783 0.676- 73 1.02 80 0.594 0.747 0.507- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848315910 0.307124500 0.062948840 0.848685330 0.385123690 0.444543930 0.098270390 0.306997000 0.192985270 0.098447610 0.383135900 0.317912150 0.855449590 0.541290770 0.436828970 0.103866490 0.537467520 0.307401170 0.848898630 0.458313800 0.065365780 0.844936850 0.229304310 0.442203100 0.099400340 0.458333210 0.192841560 0.094818030 0.228553210 0.313911660 0.334413140 0.658812400 0.525662070 0.848717150 0.307661450 0.564518430 0.849073350 0.383599100 0.938960490 0.098641900 0.308081170 0.693835470 0.099412040 0.386182890 0.812659500 0.849084540 0.537325430 0.949059350 0.099583600 0.541807010 0.822862480 0.850004820 0.464020900 0.561825030 0.844983630 0.228506230 0.942731030 0.099028810 0.465271790 0.693319320 0.095025390 0.229369210 0.814829650 0.348333890 0.307086430 0.062990030 0.348990770 0.384992310 0.444109480 0.598366300 0.307117020 0.192935750 0.599208570 0.383124350 0.317973950 0.354682820 0.541057560 0.435629150 0.605653790 0.538448010 0.308563910 0.350489930 0.458291450 0.066464150 0.344933430 0.229066370 0.442056520 0.600523680 0.458799650 0.194562300 0.594956530 0.228679180 0.313861990 0.348397880 0.307464580 0.564360620 0.349507210 0.383706520 0.939500170 0.598508110 0.307863010 0.693497930 0.599235980 0.385844930 0.812312150 0.347921030 0.536767400 0.950901860 0.596373720 0.540584490 0.822115840 0.349521490 0.463916130 0.562536280 0.344949980 0.228476180 0.942825160 0.600091900 0.464370230 0.692668280 0.594931890 0.229241130 0.814798360 0.600926160 0.660692610 0.739472970 0.358007340 0.594424170 0.518136110 0.111715080 0.589512010 0.211538000 0.333892930 0.177850750 0.541200460 0.083605920 0.176925350 0.215916860 0.362506640 0.588647240 0.046567320 0.129869730 0.599264930 0.753582250 0.333708860 0.176967130 0.041125310 0.083907170 0.178602440 0.714468190 0.852758150 0.594139620 0.525846400 0.614134580 0.589737630 0.211189130 0.833753920 0.178142080 0.541489950 0.583915360 0.177060670 0.215843450 0.861839050 0.589342730 0.044586360 0.594303990 0.595517560 0.743727800 0.833867270 0.177012310 0.041068030 0.583780400 0.178381250 0.714675730 0.012033690 0.593558520 0.151225320 0.933053390 0.174736990 0.601583900 0.182682720 0.173317620 0.155866620 0.262361580 0.593641410 0.106014430 0.033440200 0.622880920 0.731961040 0.932861450 0.173419030 0.101214520 0.183386310 0.174990800 0.654592480 0.943001810 0.621628940 0.521328510 0.513345100 0.593871020 0.151634460 0.433088020 0.174414110 0.601344440 0.682901950 0.173450140 0.155708060 0.762247490 0.593987850 0.104955580 0.432778310 0.173393560 0.101198120 0.683187360 0.174898410 0.654686490 0.438055880 0.744173020 0.652967090 0.464312730 0.683481740 0.633205680 0.802824350 0.674706400 0.721106810 0.361966660 0.678050990 0.388915770 0.556214920 0.680157080 0.875743970 0.129301230 0.668564460 0.553548880 0.417435080 0.782913020 0.676080290 0.594433480 0.746799370 0.507065400 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 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 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 = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 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 41 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 : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84831591 0.30712450 0.06294884 0.84868533 0.38512369 0.44454393 0.09827039 0.30699700 0.19298527 0.09844761 0.38313590 0.31791215 0.85544959 0.54129077 0.43682897 0.10386649 0.53746752 0.30740117 0.84889863 0.45831380 0.06536578 0.84493685 0.22930431 0.44220310 0.09940034 0.45833321 0.19284156 0.09481803 0.22855321 0.31391166 0.33441314 0.65881240 0.52566207 0.84871715 0.30766145 0.56451843 0.84907335 0.38359910 0.93896049 0.09864190 0.30808117 0.69383547 0.09941204 0.38618289 0.81265950 0.84908454 0.53732543 0.94905935 0.09958360 0.54180701 0.82286248 0.85000482 0.46402090 0.56182503 0.84498363 0.22850623 0.94273103 0.09902881 0.46527179 0.69331932 0.09502539 0.22936921 0.81482965 0.34833389 0.30708643 0.06299003 0.34899077 0.38499231 0.44410948 0.59836630 0.30711702 0.19293575 0.59920857 0.38312435 0.31797395 0.35468282 0.54105756 0.43562915 0.60565379 0.53844801 0.30856391 0.35048993 0.45829145 0.06646415 0.34493343 0.22906637 0.44205652 0.60052368 0.45879965 0.19456230 0.59495653 0.22867918 0.31386199 0.34839788 0.30746458 0.56436062 0.34950721 0.38370652 0.93950017 0.59850811 0.30786301 0.69349793 0.59923598 0.38584493 0.81231215 0.34792103 0.53676740 0.95090186 0.59637372 0.54058449 0.82211584 0.34952149 0.46391613 0.56253628 0.34494998 0.22847618 0.94282516 0.60009190 0.46437023 0.69266828 0.59493189 0.22924113 0.81479836 0.60092616 0.66069261 0.73947297 0.35800734 0.59442417 0.51813611 0.11171508 0.58951201 0.21153800 0.33389293 0.17785075 0.54120046 0.08360592 0.17692535 0.21591686 0.36250664 0.58864724 0.04656732 0.12986973 0.59926493 0.75358225 0.33370886 0.17696713 0.04112531 0.08390717 0.17860244 0.71446819 0.85275815 0.59413962 0.52584640 0.61413458 0.58973763 0.21118913 0.83375392 0.17814208 0.54148995 0.58391536 0.17706067 0.21584345 0.86183905 0.58934273 0.04458636 0.59430399 0.59551756 0.74372780 0.83386727 0.17701231 0.04106803 0.58378040 0.17838125 0.71467573 0.01203369 0.59355852 0.15122532 0.93305339 0.17473699 0.60158390 0.18268272 0.17331762 0.15586662 0.26236158 0.59364141 0.10601443 0.03344020 0.62288092 0.73196104 0.93286145 0.17341903 0.10121452 0.18338631 0.17499080 0.65459248 0.94300181 0.62162894 0.52132851 0.51334510 0.59387102 0.15163446 0.43308802 0.17441411 0.60134444 0.68290195 0.17345014 0.15570806 0.76224749 0.59398785 0.10495558 0.43277831 0.17339356 0.10119812 0.68318736 0.17489841 0.65468649 0.43805588 0.74417302 0.65296709 0.46431273 0.68348174 0.63320568 0.80282435 0.67470640 0.72110681 0.36196666 0.67805099 0.38891577 0.55621492 0.68015708 0.87574397 0.12930123 0.66856446 0.55354888 0.41743508 0.78291302 0.67608029 0.59443348 0.74679937 0.50706540 position of ions in cartesian coordinates (Angst): 6.50072965 7.77829651 0.68219295 6.50356055 9.75371960 4.81763815 0.75305583 7.77506742 2.09143155 0.75441388 9.70337643 3.44529663 6.55539575 13.70883830 4.73402912 0.79593930 13.61200991 3.33138640 6.50519509 11.60734696 0.70838595 6.47483558 5.80740682 4.79226997 0.76171475 11.60783854 2.08987412 0.72660005 5.78838431 3.40194228 2.56264133 16.68521460 5.69673652 6.50380439 7.79189541 6.11783300 6.50653399 9.71510753 10.17575896 0.75590274 7.80252533 7.51927539 0.76180440 9.78054511 8.80700229 6.50661974 13.60841131 10.28520293 0.76311909 13.72191270 8.91757464 6.51367194 11.75188612 6.08864392 6.47519406 5.78719448 10.21662128 0.75886767 11.78356641 7.51368173 0.72818907 5.80905049 8.83052077 2.66931743 7.77733234 0.68263933 2.67435117 9.75039224 4.81292990 4.58534079 7.77810707 2.09089489 4.59179519 9.70308391 3.44596637 2.71796992 13.70293198 4.72102636 4.64118556 13.63684199 3.34398732 2.68583938 11.60678092 0.72028927 2.64325937 5.80138070 4.79068144 4.60187301 11.61965170 2.10852223 4.55921139 5.79157465 3.40140399 2.66980779 7.78690945 6.11612277 2.67830870 9.71782807 10.18160761 4.58642750 7.79700016 7.51561738 4.59200524 9.77198587 8.80323797 2.66615364 13.59427853 10.30517069 4.57007145 13.69095091 8.90948311 2.67841813 11.74923269 6.09635193 2.64338619 5.78643343 10.21764139 4.59856424 11.76073332 7.50662624 4.55902257 5.80580671 8.83018167 4.60495726 16.73283318 8.01386084 2.74344605 15.05450541 5.61517574 0.85608383 14.93009907 2.29249231 2.55865491 4.50428366 5.86513010 0.64068053 4.48084680 2.33994715 2.77792463 14.90819773 0.50466215 0.99520473 15.17710347 8.16676677 2.55724437 4.48190493 0.44568568 0.64298903 4.52332112 7.74287754 6.53477098 15.04729884 5.69873416 4.70617470 14.93581316 2.28871151 6.38913966 4.51166195 5.86826738 4.47460180 4.48427394 2.33915159 6.60435882 14.92581185 0.48319398 4.55421091 15.08219683 8.05997154 6.39000828 4.48304917 0.44506492 4.47356758 4.51771921 7.74512670 0.09221537 15.03258179 1.63886811 7.15008143 4.42542396 6.51952114 1.39991595 4.38947671 1.68916709 2.01050302 15.03468108 1.14890594 0.25625560 15.77520676 7.93245210 7.14861058 4.39204504 1.09688807 1.40530763 4.43185200 7.09398890 7.22631717 15.74349886 5.64977261 3.93381484 15.04049623 1.64330207 3.31879681 4.41724663 6.51692605 5.23314593 4.39283294 1.68744873 5.84117874 15.04345509 1.13743091 3.31642347 4.39139998 1.09671034 5.23533306 4.42951211 7.09500771 3.35686601 18.84707474 7.07637413 3.55807488 17.30999524 6.86221459 6.15212328 17.08774923 7.81482199 2.77378671 17.17245498 4.21478132 4.26233055 17.22579424 9.49066510 0.99084826 16.93219723 5.99895314 3.19884676 19.82821173 7.32685788 4.55520320 18.91359020 5.49519958 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2346 Maximum index for augmentation-charges 4217 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2090269E+04 (-0.1161250E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -36890.48855513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67520124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00340444 eigenvalues EBANDS = -541.82426417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.26867412 eV energy without entropy = 2090.27207856 energy(sigma->0) = 2090.26980894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2232057E+04 (-0.2141142E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -36890.48855513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67520124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01310515 eigenvalues EBANDS = -2773.87150019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.78826261 eV energy without entropy = -141.77515745 energy(sigma->0) = -141.78389422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3245082E+03 (-0.3210875E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -36890.48855513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67520124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02720318 eigenvalues EBANDS = -3098.36558870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.29644914 eV energy without entropy = -466.26924597 energy(sigma->0) = -466.28738142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1228021E+02 (-0.1222785E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -36890.48855513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67520124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02940625 eigenvalues EBANDS = -3110.64359799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.57666150 eV energy without entropy = -478.54725525 energy(sigma->0) = -478.56685942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4457236E+00 (-0.4454927E+00) number of electron 326.0000037 magnetization augmentation part 12.2538642 magnetization Broyden mixing: rms(total) = 0.43195E+01 rms(broyden)= 0.43163E+01 rms(prec ) = 0.45139E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -36890.48855513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67520124 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02942735 eigenvalues EBANDS = -3111.08930045 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.02238506 eV energy without entropy = -478.99295771 energy(sigma->0) = -479.01257594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3178387E+02 (-0.1459090E+02) number of electron 326.0000029 magnetization augmentation part 8.5024911 magnetization Broyden mixing: rms(total) = 0.37492E+01 rms(broyden)= 0.37466E+01 rms(prec ) = 0.40159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6063 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37287.24641394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35781120 PAW double counting = 19989.08557362 -19320.32802895 entropy T*S EENTRO = -0.03219484 eigenvalues EBANDS = -2702.77948392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.23851887 eV energy without entropy = -447.20632403 energy(sigma->0) = -447.22778726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7067156E+01 (-0.2861668E+02) number of electron 326.0000044 magnetization augmentation part 9.4220009 magnetization Broyden mixing: rms(total) = 0.20679E+01 rms(broyden)= 0.20648E+01 rms(prec ) = 0.21807E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7870 1.1624 0.4116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37320.41752673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40285459 PAW double counting = 24222.52708105 -23552.51906092 entropy T*S EENTRO = -0.03224919 eigenvalues EBANDS = -2677.97099123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.30567448 eV energy without entropy = -454.27342528 energy(sigma->0) = -454.29492475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6020439E+01 (-0.8502950E+00) number of electron 326.0000046 magnetization augmentation part 9.4946437 magnetization Broyden mixing: rms(total) = 0.12537E+01 rms(broyden)= 0.12534E+01 rms(prec ) = 0.13588E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 0.4683 0.9582 2.0638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37361.58956940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.67415980 PAW double counting = 29427.19930604 -28757.78080991 entropy T*S EENTRO = -0.00271642 eigenvalues EBANDS = -2634.48982347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.28523541 eV energy without entropy = -448.28251899 energy(sigma->0) = -448.28432994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2370748E+01 (-0.1762213E+01) number of electron 326.0000044 magnetization augmentation part 8.9393561 magnetization Broyden mixing: rms(total) = 0.10118E+01 rms(broyden)= 0.10062E+01 rms(prec ) = 0.10766E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 2.0458 0.9919 0.4391 0.2979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37388.92888875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75203883 PAW double counting = 35305.06744171 -34636.69644983 entropy T*S EENTRO = 0.01940977 eigenvalues EBANDS = -2609.83225707 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91448740 eV energy without entropy = -445.93389717 energy(sigma->0) = -445.92095732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.8559029E+00 (-0.3227004E+00) number of electron 326.0000043 magnetization augmentation part 8.8985206 magnetization Broyden mixing: rms(total) = 0.10374E+01 rms(broyden)= 0.10368E+01 rms(prec ) = 0.11015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8600 1.9867 0.9823 0.4608 0.4350 0.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37389.37216448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75965337 PAW double counting = 35387.54286587 -34718.98248473 entropy T*S EENTRO = 0.04972385 eigenvalues EBANDS = -2608.76039634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05858451 eV energy without entropy = -445.10830836 energy(sigma->0) = -445.07515912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7516253E+00 (-0.1318371E+00) number of electron 326.0000043 magnetization augmentation part 9.1130569 magnetization Broyden mixing: rms(total) = 0.50267E+00 rms(broyden)= 0.50075E+00 rms(prec ) = 0.54016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8958 1.8231 0.8744 0.8744 0.8772 0.5323 0.3932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37388.02676181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40006979 PAW double counting = 34951.54630908 -34282.71281239 entropy T*S EENTRO = 0.00846842 eigenvalues EBANDS = -2609.22645025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30695921 eV energy without entropy = -444.31542763 energy(sigma->0) = -444.30978202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.4394425E+00 (-0.1059279E+01) number of electron 326.0000038 magnetization augmentation part 9.3147283 magnetization Broyden mixing: rms(total) = 0.70044E+00 rms(broyden)= 0.69445E+00 rms(prec ) = 0.76469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8427 1.9470 0.9047 0.9047 0.6879 0.6879 0.4691 0.2972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37387.00156831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.31764407 PAW double counting = 34453.20368058 -33783.97594609 entropy T*S EENTRO = -0.05628790 eigenvalues EBANDS = -2610.93814198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74640168 eV energy without entropy = -444.69011378 energy(sigma->0) = -444.72763905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.6712655E+00 (-0.1149069E+00) number of electron 326.0000042 magnetization augmentation part 9.2050883 magnetization Broyden mixing: rms(total) = 0.21230E+00 rms(broyden)= 0.20966E+00 rms(prec ) = 0.22368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8303 1.9869 0.9304 0.9304 0.6012 0.6012 0.7818 0.4587 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37388.34458318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72353412 PAW double counting = 34894.57443614 -34225.30674022 entropy T*S EENTRO = -0.07591976 eigenvalues EBANDS = -2609.35008129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07513622 eV energy without entropy = -443.99921647 energy(sigma->0) = -444.04982964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.9567259E-02 (-0.1998944E-01) number of electron 326.0000039 magnetization augmentation part 9.1594953 magnetization Broyden mixing: rms(total) = 0.18337E+00 rms(broyden)= 0.18275E+00 rms(prec ) = 0.19177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 1.8714 1.8714 0.9751 0.9751 0.6899 0.6899 0.4724 0.3763 0.3763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37388.59389652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97428685 PAW double counting = 34983.96666634 -34314.67835985 entropy T*S EENTRO = -0.08672132 eigenvalues EBANDS = -2609.37089693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08470348 eV energy without entropy = -443.99798216 energy(sigma->0) = -444.05579638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2839719E+00 (-0.1248429E+00) number of electron 326.0000045 magnetization augmentation part 9.4625769 magnetization Broyden mixing: rms(total) = 0.62137E+00 rms(broyden)= 0.62008E+00 rms(prec ) = 0.71109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 2.0140 1.6710 1.0422 0.8938 0.8938 0.6106 0.6106 0.4439 0.3247 0.3247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37387.70850187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83415600 PAW double counting = 34789.55850045 -34120.08529649 entropy T*S EENTRO = 0.00312691 eigenvalues EBANDS = -2610.67487835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36867540 eV energy without entropy = -444.37180231 energy(sigma->0) = -444.36971771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.3022049E+00 (-0.1527287E+00) number of electron 326.0000042 magnetization augmentation part 9.1776262 magnetization Broyden mixing: rms(total) = 0.15406E+00 rms(broyden)= 0.14661E+00 rms(prec ) = 0.16126E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 2.4902 1.5466 1.2277 0.8338 0.8338 0.5975 0.5975 0.6517 0.4663 0.3017 0.2603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37386.29120934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20497415 PAW double counting = 34976.99643098 -34307.56825169 entropy T*S EENTRO = -0.04766941 eigenvalues EBANDS = -2612.06496310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06647047 eV energy without entropy = -444.01880105 energy(sigma->0) = -444.05058066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2595395E-01 (-0.9528337E-02) number of electron 326.0000038 magnetization augmentation part 9.1475187 magnetization Broyden mixing: rms(total) = 0.20025E+00 rms(broyden)= 0.19795E+00 rms(prec ) = 0.20824E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8490 2.4867 1.3863 1.3863 0.8213 0.8213 0.6884 0.6884 0.5680 0.4796 0.3548 0.2536 0.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37386.42390511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32516300 PAW double counting = 35013.75768447 -34344.30414509 entropy T*S EENTRO = -0.08550497 eigenvalues EBANDS = -2612.06593467 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09242442 eV energy without entropy = -444.00691945 energy(sigma->0) = -444.06392276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1142992E-01 (-0.3891164E-02) number of electron 326.0000041 magnetization augmentation part 9.1395229 magnetization Broyden mixing: rms(total) = 0.11166E+00 rms(broyden)= 0.10955E+00 rms(prec ) = 0.12461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9150 2.5375 1.8302 1.8302 0.7779 0.7779 0.8587 0.8587 0.5412 0.5412 0.4627 0.3376 0.2709 0.2709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37386.42807968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36290172 PAW double counting = 35053.22388639 -34383.78362364 entropy T*S EENTRO = -0.06090040 eigenvalues EBANDS = -2612.09939684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08099450 eV energy without entropy = -444.02009410 energy(sigma->0) = -444.06069437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2125293E-01 (-0.1422875E-02) number of electron 326.0000042 magnetization augmentation part 9.1519498 magnetization Broyden mixing: rms(total) = 0.15141E+00 rms(broyden)= 0.15063E+00 rms(prec ) = 0.16473E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9185 2.5570 1.8535 1.8535 0.8289 0.8289 0.9604 0.9604 0.5787 0.5787 0.4655 0.4655 0.3780 0.2750 0.2750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37386.35567825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39203110 PAW double counting = 35060.94860198 -34391.51162148 entropy T*S EENTRO = -0.04354652 eigenvalues EBANDS = -2612.23625222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10224744 eV energy without entropy = -444.05870092 energy(sigma->0) = -444.08773193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1600174E-01 (-0.2689656E-02) number of electron 326.0000042 magnetization augmentation part 9.1907451 magnetization Broyden mixing: rms(total) = 0.35692E-01 rms(broyden)= 0.34435E-01 rms(prec ) = 0.37615E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9482 2.6326 2.0030 2.0030 0.8697 0.8697 0.8829 0.8829 0.8688 0.6054 0.6054 0.6137 0.4733 0.3629 0.2746 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37385.81822680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36544929 PAW double counting = 34994.18494301 -34324.72559761 entropy T*S EENTRO = -0.06317742 eigenvalues EBANDS = -2612.73385412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08624570 eV energy without entropy = -444.02306828 energy(sigma->0) = -444.06518656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8862196E-02 (-0.5079645E-03) number of electron 326.0000041 magnetization augmentation part 9.1799585 magnetization Broyden mixing: rms(total) = 0.26968E-01 rms(broyden)= 0.26283E-01 rms(prec ) = 0.29114E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9842 2.8022 2.2156 2.2156 1.0158 1.0158 0.8056 0.8056 0.9095 0.9095 0.5749 0.5749 0.5045 0.4847 0.3649 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37385.40746369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37306257 PAW double counting = 34999.44917495 -34329.99269645 entropy T*S EENTRO = -0.06750357 eigenvalues EBANDS = -2613.15389964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09510789 eV energy without entropy = -444.02760432 energy(sigma->0) = -444.07260670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.4635784E-02 (-0.3802599E-03) number of electron 326.0000042 magnetization augmentation part 9.1998759 magnetization Broyden mixing: rms(total) = 0.23297E-01 rms(broyden)= 0.23128E-01 rms(prec ) = 0.26708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 3.2206 2.3894 1.9882 1.0728 1.0728 0.8167 0.8167 0.9684 0.8309 0.8309 0.5793 0.5793 0.5448 0.4741 0.3638 0.2744 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37385.03356513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37503971 PAW double counting = 34992.24506095 -34322.78869629 entropy T*S EENTRO = -0.06685957 eigenvalues EBANDS = -2613.53494130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09974368 eV energy without entropy = -444.03288411 energy(sigma->0) = -444.07745716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1606482E-02 (-0.5034535E-04) number of electron 326.0000042 magnetization augmentation part 9.2012490 magnetization Broyden mixing: rms(total) = 0.24019E-01 rms(broyden)= 0.24010E-01 rms(prec ) = 0.27583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0576 3.9179 2.4148 1.8499 1.1163 1.1163 1.2383 0.8297 0.8297 1.0012 0.8254 0.8254 0.5788 0.5788 0.5248 0.4770 0.3642 0.2744 0.2744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37384.66882692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37135592 PAW double counting = 34989.39489226 -34319.93740243 entropy T*S EENTRO = -0.06736076 eigenvalues EBANDS = -2613.89822618 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10135016 eV energy without entropy = -444.03398940 energy(sigma->0) = -444.07889657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1730364E-02 (-0.7021311E-04) number of electron 326.0000041 magnetization augmentation part 9.1936426 magnetization Broyden mixing: rms(total) = 0.20742E-01 rms(broyden)= 0.20540E-01 rms(prec ) = 0.22474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 4.2857 2.4821 1.9565 1.4414 1.1893 1.1893 0.8316 0.8316 0.9263 0.9263 0.7297 0.7297 0.5782 0.5782 0.5188 0.4780 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37384.25359994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37668790 PAW double counting = 34996.03764737 -34326.58179656 entropy T*S EENTRO = -0.06976258 eigenvalues EBANDS = -2614.31647465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10308052 eV energy without entropy = -444.03331795 energy(sigma->0) = -444.07982633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5962991E-03 (-0.2968389E-04) number of electron 326.0000041 magnetization augmentation part 9.1910288 magnetization Broyden mixing: rms(total) = 0.15604E-01 rms(broyden)= 0.15590E-01 rms(prec ) = 0.16669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 4.8356 2.7565 1.9610 1.9610 1.1391 1.1391 0.8446 0.8446 1.0807 0.7751 0.7751 0.8191 0.8191 0.5788 0.5788 0.5254 0.4770 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.97772061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37497803 PAW double counting = 35001.70121087 -34332.24684884 entropy T*S EENTRO = -0.06914713 eigenvalues EBANDS = -2614.59036708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10367682 eV energy without entropy = -444.03452969 energy(sigma->0) = -444.08062778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5137524E-03 (-0.3455649E-04) number of electron 326.0000041 magnetization augmentation part 9.1895742 magnetization Broyden mixing: rms(total) = 0.43783E-02 rms(broyden)= 0.41916E-02 rms(prec ) = 0.44223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1853 5.3900 2.7847 2.3050 1.8113 1.3244 1.3244 0.8487 0.8487 0.9819 0.8665 0.8665 0.8143 0.8143 0.8385 0.5788 0.5788 0.5242 0.4771 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.78789402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37368106 PAW double counting = 35007.23128469 -34337.77915217 entropy T*S EENTRO = -0.06774486 eigenvalues EBANDS = -2614.77858324 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10419058 eV energy without entropy = -444.03644572 energy(sigma->0) = -444.08160896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.5002356E-03 (-0.8573858E-05) number of electron 326.0000041 magnetization augmentation part 9.1882197 magnetization Broyden mixing: rms(total) = 0.35765E-02 rms(broyden)= 0.35352E-02 rms(prec ) = 0.39169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2051 5.7079 3.0305 2.3870 1.6902 1.4202 1.4202 1.0410 0.8455 0.8455 0.9114 0.9114 0.7939 0.7939 0.8203 0.8203 0.5788 0.5788 0.5244 0.4771 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.70880202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37433476 PAW double counting = 35009.50997439 -34340.05921912 entropy T*S EENTRO = -0.06739875 eigenvalues EBANDS = -2614.85779802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10469081 eV energy without entropy = -444.03729206 energy(sigma->0) = -444.08222456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1737935E-03 (-0.2002129E-05) number of electron 326.0000041 magnetization augmentation part 9.1887007 magnetization Broyden mixing: rms(total) = 0.39945E-02 rms(broyden)= 0.39389E-02 rms(prec ) = 0.43391E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 6.6538 3.0738 2.4870 1.8149 1.8149 1.2224 1.2224 1.0316 1.0316 0.8432 0.8432 0.7943 0.7943 0.8643 0.8732 0.8732 0.5788 0.5788 0.5245 0.4771 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.66114628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37311772 PAW double counting = 35009.44278094 -34339.99187015 entropy T*S EENTRO = -0.06674838 eigenvalues EBANDS = -2614.90521640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10486460 eV energy without entropy = -444.03811622 energy(sigma->0) = -444.08261514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.9827380E-04 (-0.6158975E-05) number of electron 326.0000041 magnetization augmentation part 9.1901949 magnetization Broyden mixing: rms(total) = 0.14382E-02 rms(broyden)= 0.13963E-02 rms(prec ) = 0.15693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 6.6340 3.2252 2.4195 1.6803 1.6803 1.4415 1.4415 1.0008 1.0008 0.8435 0.8435 0.9192 0.9192 0.7851 0.7851 0.5788 0.5788 0.7714 0.6878 0.5245 0.4771 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.62299464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37195073 PAW double counting = 35007.35238041 -34337.90039519 entropy T*S EENTRO = -0.06728431 eigenvalues EBANDS = -2614.94283782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10496288 eV energy without entropy = -444.03767856 energy(sigma->0) = -444.08253477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3233885E-04 (-0.1333582E-05) number of electron 326.0000041 magnetization augmentation part 9.1898109 magnetization Broyden mixing: rms(total) = 0.11804E-02 rms(broyden)= 0.11733E-02 rms(prec ) = 0.12498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2898 6.8456 3.3288 2.5473 1.9335 1.9335 1.4287 1.4287 1.0089 1.0089 0.8430 0.8430 0.9461 0.9461 0.7921 0.7921 0.8957 0.8256 0.8256 0.5788 0.5788 0.5245 0.4771 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.60135920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37177662 PAW double counting = 35006.74881464 -34337.29675044 entropy T*S EENTRO = -0.06735084 eigenvalues EBANDS = -2614.96434395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10499522 eV energy without entropy = -444.03764438 energy(sigma->0) = -444.08254494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2522079E-04 (-0.8072714E-06) number of electron 326.0000041 magnetization augmentation part 9.1894510 magnetization Broyden mixing: rms(total) = 0.16440E-02 rms(broyden)= 0.16200E-02 rms(prec ) = 0.17455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 7.1508 3.5948 2.5457 2.1420 2.1420 1.4747 1.4747 1.1134 1.1134 0.9997 0.9997 0.8439 0.8439 0.9999 0.7889 0.7889 0.8047 0.8047 0.7908 0.5788 0.5788 0.5245 0.4771 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.58869227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37206980 PAW double counting = 35006.90512454 -34337.45352645 entropy T*S EENTRO = -0.06700333 eigenvalues EBANDS = -2614.97721068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10502044 eV energy without entropy = -444.03801711 energy(sigma->0) = -444.08268599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1551418E-04 (-0.5451664E-06) number of electron 326.0000041 magnetization augmentation part 9.1896546 magnetization Broyden mixing: rms(total) = 0.14279E-02 rms(broyden)= 0.14267E-02 rms(prec ) = 0.15062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3231 7.2741 3.5574 2.5590 2.2305 2.2305 1.5529 1.5529 1.0413 1.0413 1.0771 1.0771 0.8421 0.8421 0.9761 0.7859 0.7859 0.8680 0.8680 0.5788 0.5788 0.7653 0.7249 0.5245 0.4771 0.3642 0.2743 0.2743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.57858072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37179719 PAW double counting = 35006.53800674 -34337.08653079 entropy T*S EENTRO = -0.06703410 eigenvalues EBANDS = -2614.98691222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10503595 eV energy without entropy = -444.03800186 energy(sigma->0) = -444.08269125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2901066E-05 (-0.1213748E-06) number of electron 326.0000041 magnetization augmentation part 9.1896546 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22712.82234374 -Hartree energ DENC = -37383.57085205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37188256 PAW double counting = 35006.42321130 -34336.97153848 entropy T*S EENTRO = -0.06718623 eigenvalues EBANDS = -2614.99477390 atomic energy EATOM = 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-.163E+02 -.439E+02 -.897E-03 0.662E-02 -.595E-02 0.195E+03 -.744E+03 0.382E+02 -.235E+03 0.756E+03 -.291E+02 0.397E+02 -.118E+02 -.915E+01 0.235E-02 0.905E-02 0.129E-02 0.854E+02 -.850E+03 -.122E+03 -.908E+02 0.890E+03 0.131E+03 0.529E+01 -.409E+02 -.857E+01 0.617E-02 -.582E-02 -.892E-02 -.156E+03 -.812E+03 0.213E+03 0.159E+03 0.817E+03 -.216E+03 -.227E+01 -.488E+01 0.260E+01 -.171E-02 -.164E-03 0.387E-02 ----------------------------------------------------------------------------------------------- -.707E+02 0.515E+02 0.204E+02 0.853E-13 0.682E-12 0.284E-13 0.707E+02 -.516E+02 -.204E+02 0.145E-01 0.987E-01 -.197E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50073 7.77830 0.68219 0.001055 -0.006728 0.000772 6.50356 9.75372 4.81764 0.014792 -0.004554 0.017245 0.75306 7.77507 2.09143 0.001135 0.003282 0.004143 0.75441 9.70338 3.44530 0.007240 0.002493 -0.008195 6.55540 13.70884 4.73403 0.030997 0.014373 0.002791 0.79594 13.61201 3.33139 0.014268 -0.007955 0.007920 6.50520 11.60735 0.70839 0.024543 0.066746 -0.055055 6.47484 5.80741 4.79227 0.001327 -0.002946 -0.001560 0.76171 11.60784 2.08987 0.011990 0.014432 0.028065 0.72660 5.78838 3.40194 0.001919 -0.000065 -0.000400 2.56264 16.68521 5.69674 0.144416 -0.083747 -0.028143 6.50380 7.79190 6.11783 -0.000815 0.005089 -0.005068 6.50653 9.71511 10.17576 -0.001536 -0.008286 0.007719 0.75590 7.80253 7.51928 0.004370 0.016012 0.000388 0.76180 9.78055 8.80700 0.004789 0.051231 -0.036796 6.50662 13.60841 10.28520 -0.006929 0.015234 -0.022182 0.76312 13.72191 8.91757 0.065186 0.056372 -0.002034 6.51367 11.75189 6.08864 0.005465 -0.004623 0.057212 6.47519 5.78719 10.21662 -0.002985 -0.003598 0.001385 0.75887 11.78357 7.51368 0.010970 -0.047038 -0.022725 0.72819 5.80905 8.83052 0.000511 -0.002812 0.004886 2.66932 7.77733 0.68264 -0.000270 0.000280 0.001740 2.67435 9.75039 4.81293 -0.015139 0.042179 0.034882 4.58534 7.77811 2.09089 -0.002579 -0.014887 -0.000963 4.59180 9.70308 3.44597 -0.013221 0.013744 -0.012658 2.71797 13.70293 4.72103 -0.039865 -0.409196 -0.242815 4.64119 13.63684 3.34399 -0.012968 -0.036451 0.001094 2.68584 11.60678 0.72029 -0.011600 -0.003231 -0.014585 2.64326 5.80138 4.79068 0.001432 0.003094 -0.004601 4.60187 11.61965 2.10852 -0.003218 0.022067 -0.002446 4.55921 5.79157 3.40140 0.001984 -0.006000 0.004102 2.66981 7.78691 6.11612 0.003928 0.027790 -0.011122 2.67831 9.71783 10.18161 -0.001512 -0.011888 -0.002021 4.58643 7.79700 7.51562 -0.000493 0.009761 0.006976 4.59201 9.77199 8.80324 -0.007966 0.001099 -0.006776 2.66615 13.59428 10.30517 0.094997 -0.017185 0.037073 4.57007 13.69095 8.90948 0.014616 -0.103837 0.100807 2.67842 11.74923 6.09635 -0.009739 0.041141 0.010933 2.64339 5.78643 10.21764 0.003467 -0.003486 -0.002671 4.59856 11.76073 7.50663 -0.026874 0.014087 -0.021500 4.55902 5.80581 8.83018 0.001889 -0.001260 0.000174 4.60496 16.73283 8.01386 0.189339 -0.257709 0.131611 2.74345 15.05451 5.61518 -0.188536 -0.169374 0.251638 0.85608 14.93010 2.29249 -0.020526 0.011930 -0.010129 2.55865 4.50428 5.86513 0.002507 0.005806 0.000060 0.64068 4.48085 2.33995 0.002168 -0.000591 0.002057 2.77792 14.90820 0.50466 -0.033325 -0.000799 0.025875 0.99520 15.17710 8.16677 -0.188301 -0.119556 0.022488 2.55724 4.48190 0.44569 0.002858 -0.000572 -0.000336 0.64299 4.52332 7.74288 0.003041 -0.003027 0.000641 6.53477 15.04730 5.69873 0.059459 -0.041956 0.021067 4.70617 14.93581 2.28871 0.002696 0.026683 -0.043344 6.38914 4.51166 5.86827 0.001325 0.000613 -0.000982 4.47460 4.48427 2.33915 0.001974 -0.000656 0.001637 6.60436 14.92581 0.48319 -0.017236 0.036089 0.038067 4.55421 15.08220 8.05997 0.024106 -0.040446 -0.034779 6.39001 4.48305 0.44506 0.001416 -0.002018 -0.001439 4.47357 4.51772 7.74513 0.003159 -0.000306 0.001270 0.09222 15.03258 1.63887 -0.001417 -0.005382 0.009327 7.15008 4.42542 6.51952 0.001271 -0.004855 -0.000617 1.39992 4.38948 1.68917 0.000077 -0.004826 -0.000118 2.01050 15.03468 1.14891 0.017108 0.022869 0.003692 0.25626 15.77521 7.93245 0.000498 -0.003945 0.068898 7.14861 4.39205 1.09689 0.000659 -0.004541 -0.000896 1.40531 4.43185 7.09399 0.001278 -0.007290 -0.001362 7.22632 15.74350 5.64977 -0.086392 0.049910 -0.052370 3.93381 15.04050 1.64330 0.005381 0.008180 0.024512 3.31880 4.41725 6.51693 0.002304 -0.003124 -0.000086 5.23315 4.39283 1.68745 0.000454 -0.003554 0.001101 5.84118 15.04346 1.13743 0.005316 0.009274 -0.011839 3.31642 4.39140 1.09671 0.000794 -0.004601 0.000409 5.23533 4.42951 7.09501 0.001681 -0.006517 -0.000705 3.35687 18.84707 7.07637 -0.206979 1.452789 0.294791 3.55807 17.31000 6.86221 0.122305 0.685012 -0.123722 6.15212 17.08775 7.81482 0.198552 0.052112 -0.061401 2.77379 17.17245 4.21478 -0.053909 0.271582 -0.573251 4.26233 17.22579 9.49067 -0.052376 0.067185 0.072377 0.99085 16.93220 5.99895 -0.043351 0.003189 -0.086953 3.19885 19.82821 7.32686 -0.103788 -0.931279 0.081615 4.55520 18.91359 5.49520 0.034833 -0.727036 0.125208 ----------------------------------------------------------------------------------- total drift: 0.014635 0.000409 -0.002032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1050388535 eV energy without entropy= -444.0378526201 energy(sigma->0) = -444.08264344 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.725 0.925 0.057 1.706 2 0.723 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.706 0.921 0.166 1.793 6 0.712 0.920 0.152 1.784 7 0.726 0.936 0.059 1.722 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.630 0.969 0.500 2.099 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.718 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.712 0.919 0.152 1.783 17 0.706 0.919 0.164 1.790 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.725 0.925 0.057 1.707 25 0.723 0.933 0.062 1.719 26 0.704 0.923 0.180 1.807 27 0.712 0.919 0.153 1.785 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.937 0.059 1.721 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.712 0.925 0.153 1.790 37 0.704 0.919 0.175 1.798 38 0.726 0.914 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.726 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.627 0.962 0.494 2.084 43 1.238 2.981 0.005 4.224 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.938 0.010 4.194 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.237 2.971 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.146 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.121 0.006 0.000 0.127 74 0.992 2.138 0.006 3.137 75 1.472 3.756 0.005 5.233 76 1.475 3.757 0.006 5.238 77 1.474 3.751 0.006 5.231 78 1.472 3.756 0.005 5.232 79 1.475 3.714 0.005 5.194 80 1.495 3.570 0.000 5.065 -------------------------------------------------- tot 61.82 110.42 5.06 177.30 total amount of memory used by VASP MPI-rank0 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 806.573 User time (sec): 804.478 System time (sec): 2.096 Elapsed time (sec): 806.724 Maximum memory used (kb): 1587396. Average memory used (kb): N/A Minor page faults: 189725 Major page faults: 0 Voluntary context switches: 9477