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 13:59:16 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 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 25 2.36 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 0.435- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.69 5 2.35 9 2.36 26 2.36 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 2.36 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 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.657 0.525- 76 1.61 43 1.62 78 1.62 74 1.68 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 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- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.39 27 0.605 0.538 0.308- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 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 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 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 2.38 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.742- 77 1.60 56 1.62 75 1.62 74 1.68 43 0.362 0.594 0.518- 11 1.62 26 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.119 0.598 0.747- 63 0.94 17 1.67 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 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 1.69 56 0.592 0.594 0.742- 42 1.62 37 1.64 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 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.027 0.622 0.736- 48 0.94 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 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 0.456 0.724 0.640- 74 1.04 74 0.463 0.683 0.636- 73 1.04 42 1.68 11 1.68 75 0.806 0.674 0.721- 42 1.62 76 0.378 0.680 0.389- 11 1.61 77 0.559 0.681 0.877- 42 1.60 78 0.132 0.670 0.546- 11 1.62 79 0.433 0.792 0.660- 80 1.66 80 0.571 0.779 0.547- 79 1.66 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) 0.848090320 0.306888180 0.063220910 0.848389970 0.385088540 0.444662100 0.097979360 0.306844280 0.193024210 0.098209990 0.383026640 0.317959150 0.854726810 0.541023720 0.435500000 0.103580270 0.537279230 0.308332500 0.848908450 0.458171960 0.065268120 0.844558460 0.229079230 0.442025870 0.099331600 0.458254600 0.192891570 0.094500040 0.228387780 0.314164600 0.337351400 0.656979680 0.524535980 0.848323710 0.307499830 0.564431980 0.849155000 0.383342860 0.938987690 0.098283490 0.307766000 0.693493110 0.099220700 0.385757650 0.812223270 0.848567340 0.536970730 0.948774510 0.098621430 0.541249330 0.823175740 0.849923890 0.463959260 0.562402000 0.844619300 0.228319000 0.942658130 0.098837890 0.464497110 0.692978580 0.094623020 0.229149290 0.814987210 0.347974460 0.306862240 0.063266390 0.348702810 0.384837380 0.444227590 0.598043290 0.306850130 0.192878040 0.598851360 0.382986550 0.317802450 0.355041500 0.540018980 0.434174660 0.605483860 0.537690700 0.308257180 0.349879200 0.458110670 0.066086120 0.344618620 0.228919530 0.441931310 0.600050670 0.458431790 0.193637890 0.594582360 0.228403480 0.314029350 0.348130860 0.307300000 0.564421210 0.349000800 0.383385230 0.939366440 0.598229180 0.307645350 0.693308060 0.599045730 0.385561610 0.812405390 0.348159940 0.536622680 0.950046080 0.596845110 0.539696690 0.823673560 0.349459970 0.463536980 0.563231950 0.344508970 0.228297560 0.942752630 0.599928480 0.464084050 0.692596360 0.594543680 0.229080080 0.815043620 0.601824550 0.658508510 0.742057310 0.362001470 0.593693800 0.518492890 0.111656060 0.589599330 0.212199870 0.333645510 0.177711090 0.541374900 0.083408560 0.176719150 0.215991940 0.361711550 0.588692650 0.046328610 0.119052770 0.598031850 0.746852540 0.333470580 0.176692520 0.041098730 0.083668890 0.178221420 0.714763770 0.847569380 0.595177860 0.521540520 0.613907550 0.589338340 0.210715550 0.833550210 0.177939120 0.541646440 0.583639860 0.176719260 0.215893080 0.862153640 0.589310760 0.044518070 0.592195350 0.594490260 0.742476380 0.833658610 0.176743900 0.041070450 0.583552010 0.178132600 0.714882580 0.011871310 0.593271770 0.151829500 0.932853370 0.174657740 0.601818600 0.182471990 0.173237780 0.155851730 0.261698320 0.593319990 0.106063800 0.026529240 0.622247870 0.736217540 0.932610120 0.173321650 0.101346640 0.183062050 0.174801550 0.654735430 0.942590640 0.621039170 0.520565190 0.512934030 0.593317690 0.151275230 0.432834580 0.174413880 0.601610820 0.682615870 0.173257930 0.155667110 0.762273660 0.593463840 0.104693950 0.432518940 0.173237170 0.101265020 0.682934830 0.174793200 0.654794040 0.456391200 0.723882060 0.639632910 0.463365100 0.682939560 0.636254430 0.805725050 0.673674760 0.721395340 0.377949070 0.679713080 0.389205390 0.559015740 0.681060160 0.876806460 0.132357530 0.669638030 0.545745020 0.433137480 0.792424380 0.660182610 0.570752680 0.779142030 0.546557410 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) 0.84809032 0.30688818 0.06322091 0.84838997 0.38508854 0.44466210 0.09797936 0.30684428 0.19302421 0.09820999 0.38302664 0.31795915 0.85472681 0.54102372 0.43550000 0.10358027 0.53727923 0.30833250 0.84890845 0.45817196 0.06526812 0.84455846 0.22907923 0.44202587 0.09933160 0.45825460 0.19289157 0.09450004 0.22838778 0.31416460 0.33735140 0.65697968 0.52453598 0.84832371 0.30749983 0.56443198 0.84915500 0.38334286 0.93898769 0.09828349 0.30776600 0.69349311 0.09922070 0.38575765 0.81222327 0.84856734 0.53697073 0.94877451 0.09862143 0.54124933 0.82317574 0.84992389 0.46395926 0.56240200 0.84461930 0.22831900 0.94265813 0.09883789 0.46449711 0.69297858 0.09462302 0.22914929 0.81498721 0.34797446 0.30686224 0.06326639 0.34870281 0.38483738 0.44422759 0.59804329 0.30685013 0.19287804 0.59885136 0.38298655 0.31780245 0.35504150 0.54001898 0.43417466 0.60548386 0.53769070 0.30825718 0.34987920 0.45811067 0.06608612 0.34461862 0.22891953 0.44193131 0.60005067 0.45843179 0.19363789 0.59458236 0.22840348 0.31402935 0.34813086 0.30730000 0.56442121 0.34900080 0.38338523 0.93936644 0.59822918 0.30764535 0.69330806 0.59904573 0.38556161 0.81240539 0.34815994 0.53662268 0.95004608 0.59684511 0.53969669 0.82367356 0.34945997 0.46353698 0.56323195 0.34450897 0.22829756 0.94275263 0.59992848 0.46408405 0.69259636 0.59454368 0.22908008 0.81504362 0.60182455 0.65850851 0.74205731 0.36200147 0.59369380 0.51849289 0.11165606 0.58959933 0.21219987 0.33364551 0.17771109 0.54137490 0.08340856 0.17671915 0.21599194 0.36171155 0.58869265 0.04632861 0.11905277 0.59803185 0.74685254 0.33347058 0.17669252 0.04109873 0.08366889 0.17822142 0.71476377 0.84756938 0.59517786 0.52154052 0.61390755 0.58933834 0.21071555 0.83355021 0.17793912 0.54164644 0.58363986 0.17671926 0.21589308 0.86215364 0.58931076 0.04451807 0.59219535 0.59449026 0.74247638 0.83365861 0.17674390 0.04107045 0.58355201 0.17813260 0.71488258 0.01187131 0.59327177 0.15182950 0.93285337 0.17465774 0.60181860 0.18247199 0.17323778 0.15585173 0.26169832 0.59331999 0.10606380 0.02652924 0.62224787 0.73621754 0.93261012 0.17332165 0.10134664 0.18306205 0.17480155 0.65473543 0.94259064 0.62103917 0.52056519 0.51293403 0.59331769 0.15127523 0.43283458 0.17441388 0.60161082 0.68261587 0.17325793 0.15566711 0.76227366 0.59346384 0.10469395 0.43251894 0.17323717 0.10126502 0.68293483 0.17479320 0.65479404 0.45639120 0.72388206 0.63963291 0.46336510 0.68293956 0.63625443 0.80572505 0.67367476 0.72139534 0.37794907 0.67971308 0.38920539 0.55901574 0.68106016 0.87680646 0.13235753 0.66963803 0.54574502 0.43313748 0.79242438 0.66018261 0.57075268 0.77914203 0.54655741 position of ions in cartesian coordinates (Angst): 6.49900093 7.77231142 0.68514144 6.50129718 9.75282938 4.81891879 0.75082563 7.77119960 2.09185355 0.75259297 9.70060929 3.44580598 6.54985702 13.70207494 4.71962673 0.79374597 13.60724123 3.34147947 6.50527034 11.60375469 0.70732759 6.47193593 5.80170639 4.79034928 0.76118798 11.60584765 2.09041610 0.72416326 5.78419459 3.40468345 2.58515751 16.63879877 5.68453279 6.50078942 7.78780219 6.11689612 6.50715968 9.70861794 10.17605373 0.75315621 7.79454327 7.51556514 0.76033815 9.76977540 8.80227476 6.50265638 13.59942810 10.28211605 0.75574588 13.70778878 8.92096952 6.51305176 11.75032501 6.09489670 6.47240216 5.78245266 10.21583125 0.75740463 11.76394671 7.50998905 0.72510566 5.80348075 8.83222829 2.66656308 7.77165446 0.68563432 2.67214450 9.74646845 4.81420989 4.58286554 7.77134776 2.09026947 4.58905786 9.69959396 3.44410778 2.72071852 13.67662869 4.70526368 4.63988337 13.61766221 3.34066321 2.68115930 11.60220245 0.71619246 2.64084695 5.79766180 4.78932451 4.59824829 11.61033520 2.09850416 4.55634408 5.78459222 3.40321771 2.66776159 7.78274126 6.11677940 2.67442803 9.70969101 10.18015835 4.58429003 7.79148766 7.51355971 4.59054733 9.76481045 8.80424844 2.66798444 13.59061332 10.29589638 4.57368376 13.66846631 8.92636452 2.67794670 11.73963026 6.10389108 2.64000669 5.78190966 10.21685537 4.59731194 11.75348547 7.50584683 4.55604767 5.80172792 8.83283962 4.61184171 16.67751823 8.04186800 2.77405346 15.03600792 5.61904226 0.85563155 14.93231055 2.29966516 2.55675891 4.50074661 5.86702055 0.63916814 4.47562454 2.34076081 2.77183178 14.90934779 0.50207519 0.91231328 15.14587424 8.09383516 2.55541840 4.47495010 0.44539762 0.64116307 4.51367133 7.74608081 6.49500892 15.07359352 5.65207022 4.70443495 14.92570067 2.28357920 6.38757861 4.50652174 5.86996330 4.47249061 4.47562732 2.33968944 6.60676956 14.92500217 0.48245390 4.53805219 15.05617922 8.04640957 6.38840929 4.47625136 0.44509114 4.47181741 4.51142185 7.74736839 0.09097104 15.02531950 1.64541577 7.14854866 4.42341685 6.52206464 1.39830111 4.38745466 1.68900572 2.00542040 15.02654073 1.14944098 0.20329622 15.75917401 7.97858090 7.14668461 4.38957877 1.09831989 1.40282280 4.42705902 7.09553809 7.22316633 15.72856223 5.64150031 3.93066477 15.02648248 1.63940900 3.31685467 4.41724081 6.51981288 5.23095367 4.38796499 1.68700494 5.84137928 15.03018390 1.13459556 3.31443589 4.38743921 1.09743535 5.23339790 4.42684754 7.09617326 3.49737140 18.33318183 6.93186815 3.55081310 17.29626388 6.89525468 6.17435163 17.06162171 7.81794886 2.89626152 17.21454941 4.21792000 4.28379352 17.24866582 9.50217958 1.01426899 16.95938668 5.91438068 3.31917582 20.06909833 7.15457059 4.37373486 19.73270688 5.92318476 -------------------------------------------------------------------------------------------------------- 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 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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 4214 (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) : 0.2089881E+04 (-0.1160840E+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 = 22058.68019638 -Hartree energ DENC = -36240.58934030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80033863 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01830537 eigenvalues EBANDS = -538.11623243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.88062053 eV energy without entropy = 2089.86231516 energy(sigma->0) = 2089.87451874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2231701E+04 (-0.2144180E+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 = 22058.68019638 -Hartree energ DENC = -36240.58934030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80033863 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00681451 eigenvalues EBANDS = -2769.80596531 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.82060320 eV energy without entropy = -141.82741771 energy(sigma->0) = -141.82287471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3203339E+03 (-0.3163880E+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 = 22058.68019638 -Hartree energ DENC = -36240.58934030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80033863 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01346233 eigenvalues EBANDS = -3090.11962829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.15454302 eV energy without entropy = -462.14108069 energy(sigma->0) = -462.15005558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1366723E+02 (-0.1349658E+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 = 22058.68019638 -Hartree energ DENC = -36240.58934030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80033863 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03016317 eigenvalues EBANDS = -3103.77016021 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.82177578 eV energy without entropy = -475.79161261 energy(sigma->0) = -475.81172139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.5159158E+00 (-0.5155632E+00) number of electron 325.9999838 magnetization augmentation part 12.3609618 magnetization Broyden mixing: rms(total) = 0.43425E+01 rms(broyden)= 0.43394E+01 rms(prec ) = 0.45478E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36240.58934030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80033863 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03040129 eigenvalues EBANDS = -3104.28583787 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.33769157 eV energy without entropy = -476.30729028 energy(sigma->0) = -476.32755781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2007558E+02 (-0.1739124E+02) number of electron 325.9999870 magnetization augmentation part 7.8889477 magnetization Broyden mixing: rms(total) = 0.40858E+01 rms(broyden)= 0.40839E+01 rms(prec ) = 0.44833E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5439 0.5439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36627.89711385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.12273586 PAW double counting = 19958.20823603 -19289.81801266 entropy T*S EENTRO = 0.01904617 eigenvalues EBANDS = -2717.45906903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.26210690 eV energy without entropy = -456.28115307 energy(sigma->0) = -456.26845563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.3816303E+01 (-0.4269591E+01) number of electron 325.9999858 magnetization augmentation part 9.6237325 magnetization Broyden mixing: rms(total) = 0.22004E+01 rms(broyden)= 0.21979E+01 rms(prec ) = 0.23425E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7633 1.1621 0.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36666.72430024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53852444 PAW double counting = 23610.59179331 -22940.14809572 entropy T*S EENTRO = -0.02197928 eigenvalues EBANDS = -2675.24381714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.44580404 eV energy without entropy = -452.42382476 energy(sigma->0) = -452.43847762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7035472E+01 (-0.9726580E+00) number of electron 325.9999858 magnetization augmentation part 9.6337077 magnetization Broyden mixing: rms(total) = 0.12676E+01 rms(broyden)= 0.12674E+01 rms(prec ) = 0.14007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1122 0.4030 0.9485 1.9850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36712.89751766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40311867 PAW double counting = 29102.36815452 -28432.88152636 entropy T*S EENTRO = -0.02316269 eigenvalues EBANDS = -2625.94146935 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41033228 eV energy without entropy = -445.38716959 energy(sigma->0) = -445.40261138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.2249490E+01 (-0.5558783E+01) number of electron 325.9999843 magnetization augmentation part 8.4319626 magnetization Broyden mixing: rms(total) = 0.16146E+01 rms(broyden)= 0.16080E+01 rms(prec ) = 0.17765E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9085 1.9207 0.9900 0.3616 0.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36738.14244908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.83523869 PAW double counting = 34814.62024719 -34146.26511317 entropy T*S EENTRO = -0.10773795 eigenvalues EBANDS = -2608.16207826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.65982199 eV energy without entropy = -447.55208404 energy(sigma->0) = -447.62390934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1658908E+01 (-0.6170288E+00) number of electron 325.9999850 magnetization augmentation part 8.8998260 magnetization Broyden mixing: rms(total) = 0.95522E+00 rms(broyden)= 0.95245E+00 rms(prec ) = 0.99005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7411 1.9237 0.9840 0.3606 0.2185 0.2185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36742.55682795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.32737551 PAW double counting = 34692.13713375 -34023.29945968 entropy T*S EENTRO = 0.04017911 eigenvalues EBANDS = -2602.21138581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00091448 eV energy without entropy = -446.04109359 energy(sigma->0) = -446.01430751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.9360854E-01 (-0.1848397E-01) number of electron 325.9999849 magnetization augmentation part 8.9229335 magnetization Broyden mixing: rms(total) = 0.94107E+00 rms(broyden)= 0.94098E+00 rms(prec ) = 0.97935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7347 1.9023 0.9498 0.4171 0.4171 0.3610 0.3610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36742.26919594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.40158554 PAW double counting = 34691.56663937 -34022.71796785 entropy T*S EENTRO = 0.03652344 eigenvalues EBANDS = -2602.48696108 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90730594 eV energy without entropy = -445.94382938 energy(sigma->0) = -445.91948042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1292435E+00 (-0.5089365E-02) number of electron 325.9999850 magnetization augmentation part 8.8977469 magnetization Broyden mixing: rms(total) = 0.89796E+00 rms(broyden)= 0.89795E+00 rms(prec ) = 0.93503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8097 1.8691 0.8361 0.8361 0.9759 0.3899 0.3804 0.3804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36744.93042474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55907179 PAW double counting = 34430.10972076 -33761.31328056 entropy T*S EENTRO = 0.04003933 eigenvalues EBANDS = -2599.80525958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77806242 eV energy without entropy = -445.81810175 energy(sigma->0) = -445.79140886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1561698E+00 (-0.8972080E-02) number of electron 325.9999849 magnetization augmentation part 8.8543141 magnetization Broyden mixing: rms(total) = 0.82180E+00 rms(broyden)= 0.82177E+00 rms(prec ) = 0.86334E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1553 2.7114 2.7114 0.9263 0.9263 0.5436 0.5436 0.4398 0.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36746.27893185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75765194 PAW double counting = 33996.62661919 -33327.82808066 entropy T*S EENTRO = 0.03303197 eigenvalues EBANDS = -2598.49425380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62189262 eV energy without entropy = -445.65492459 energy(sigma->0) = -445.63290328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3449295E+00 (-0.2899399E+00) number of electron 325.9999854 magnetization augmentation part 8.7894049 magnetization Broyden mixing: rms(total) = 0.97551E+00 rms(broyden)= 0.97546E+00 rms(prec ) = 0.10100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 2.3690 1.3699 1.3699 0.9957 0.9957 0.6283 0.4614 0.4614 0.4280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36756.06290513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43979997 PAW double counting = 31541.57388972 -30872.83501626 entropy T*S EENTRO = 0.01533732 eigenvalues EBANDS = -2589.97013932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27696312 eV energy without entropy = -445.29230044 energy(sigma->0) = -445.28207556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.5918989E+00 (-0.6541477E-01) number of electron 325.9999852 magnetization augmentation part 8.8148953 magnetization Broyden mixing: rms(total) = 0.55804E+00 rms(broyden)= 0.55802E+00 rms(prec ) = 0.59837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9178 2.3463 1.3738 1.3738 0.9940 0.9940 0.6489 0.4569 0.4569 0.4222 0.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36757.59115738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98820482 PAW double counting = 33223.67210775 -32554.59163569 entropy T*S EENTRO = 0.01477982 eigenvalues EBANDS = -2587.73943408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68506418 eV energy without entropy = -444.69984400 energy(sigma->0) = -444.68999078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2763116E-02 (-0.8578742E-02) number of electron 325.9999852 magnetization augmentation part 8.8512220 magnetization Broyden mixing: rms(total) = 0.53934E+00 rms(broyden)= 0.53933E+00 rms(prec ) = 0.57941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8489 2.4405 1.3308 1.3308 0.9758 0.9758 0.7028 0.4438 0.4438 0.4095 0.2328 0.0516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36757.55348515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97440251 PAW double counting = 33229.67622671 -32560.59071547 entropy T*S EENTRO = 0.01529135 eigenvalues EBANDS = -2587.77161783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68782729 eV energy without entropy = -444.70311865 energy(sigma->0) = -444.69292441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.1100232E-01 (-0.2345274E-03) number of electron 325.9999852 magnetization augmentation part 8.8505173 magnetization Broyden mixing: rms(total) = 0.53424E+00 rms(broyden)= 0.53424E+00 rms(prec ) = 0.57454E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9384 2.4728 1.1550 1.1550 1.2471 1.2471 0.9480 0.9480 0.5812 0.4785 0.4785 0.4587 0.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36758.37778914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01029887 PAW double counting = 33304.79239059 -32635.70754779 entropy T*S EENTRO = 0.01652139 eigenvalues EBANDS = -2586.97276947 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67682497 eV energy without entropy = -444.69334636 energy(sigma->0) = -444.68233210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) : 0.2500353E+00 (-0.4527418E-02) number of electron 325.9999854 magnetization augmentation part 8.9901156 magnetization Broyden mixing: rms(total) = 0.38199E+00 rms(broyden)= 0.38092E+00 rms(prec ) = 0.39118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9406 2.4477 1.5677 1.5677 1.0150 1.0150 0.9895 0.9895 0.5727 0.5727 0.4710 0.4710 0.4589 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36768.28474464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00884563 PAW double counting = 34167.48889930 -33498.30494211 entropy T*S EENTRO = -0.02574204 eigenvalues EBANDS = -2576.87117636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42678965 eV energy without entropy = -444.40104761 energy(sigma->0) = -444.41820897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.9061744E-01 (-0.1120813E-01) number of electron 325.9999853 magnetization augmentation part 9.0431164 magnetization Broyden mixing: rms(total) = 0.24006E+00 rms(broyden)= 0.23984E+00 rms(prec ) = 0.24642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8974 2.4470 1.6655 1.6655 0.9251 0.9251 0.9712 0.9712 0.5434 0.5434 0.4889 0.4606 0.4606 0.4066 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36769.87048600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81240901 PAW double counting = 34800.93235973 -34131.60952076 entropy T*S EENTRO = -0.02126189 eigenvalues EBANDS = -2575.14174287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33617221 eV energy without entropy = -444.31491032 energy(sigma->0) = -444.32908491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.2522830E-01 (-0.2996873E-02) number of electron 325.9999853 magnetization augmentation part 9.0843382 magnetization Broyden mixing: rms(total) = 0.18333E+00 rms(broyden)= 0.18328E+00 rms(prec ) = 0.18769E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9592 2.4704 1.9078 1.9078 0.8571 0.8571 1.0294 1.0294 1.0400 0.5924 0.5924 0.6212 0.4527 0.4702 0.4702 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36769.96192003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72354310 PAW double counting = 34957.10378677 -34287.72991039 entropy T*S EENTRO = -0.01887205 eigenvalues EBANDS = -2574.98964188 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31094391 eV energy without entropy = -444.29207185 energy(sigma->0) = -444.30465322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2078749E-01 (-0.4121629E-02) number of electron 325.9999853 magnetization augmentation part 9.1416912 magnetization Broyden mixing: rms(total) = 0.11963E+00 rms(broyden)= 0.11929E+00 rms(prec ) = 0.12434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0114 2.4118 2.0471 2.0471 1.7717 0.9807 0.9807 1.0402 1.0402 0.7016 0.4689 0.4689 0.5030 0.5030 0.5636 0.5636 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36770.92044989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57144497 PAW double counting = 35276.49309814 -34607.02590536 entropy T*S EENTRO = -0.02511829 eigenvalues EBANDS = -2573.94529656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29015641 eV energy without entropy = -444.26503812 energy(sigma->0) = -444.28178365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6187912E-02 (-0.2794178E-02) number of electron 325.9999852 magnetization augmentation part 9.1291806 magnetization Broyden mixing: rms(total) = 0.60798E-01 rms(broyden)= 0.60320E-01 rms(prec ) = 0.62260E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 1.9912 1.9912 2.3215 2.3215 0.9666 0.9666 1.0001 1.0001 0.5859 0.5859 0.7380 0.5006 0.5006 0.4643 0.4643 0.6782 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36770.17673223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51328862 PAW double counting = 35172.91727201 -34503.38908142 entropy T*S EENTRO = -0.01913393 eigenvalues EBANDS = -2574.69165214 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28396850 eV energy without entropy = -444.26483457 energy(sigma->0) = -444.27759053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2983695E-02 (-0.5354132E-03) number of electron 325.9999852 magnetization augmentation part 9.1530425 magnetization Broyden mixing: rms(total) = 0.56651E-01 rms(broyden)= 0.56473E-01 rms(prec ) = 0.59359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 2.0028 2.0028 2.3163 2.3163 0.9771 0.9771 1.0874 1.0874 0.9162 0.9162 0.6561 0.5479 0.5479 0.4538 0.4538 0.4876 0.4876 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36772.22752719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52191971 PAW double counting = 35220.58023704 -34551.02939635 entropy T*S EENTRO = -0.02162124 eigenvalues EBANDS = -2572.67263475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28695220 eV energy without entropy = -444.26533096 energy(sigma->0) = -444.27974512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9021203E-03 (-0.2696317E-03) number of electron 325.9999852 magnetization augmentation part 9.1425217 magnetization Broyden mixing: rms(total) = 0.53062E-01 rms(broyden)= 0.53040E-01 rms(prec ) = 0.54188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0520 2.5999 2.0215 2.0215 2.0068 1.3958 1.3958 0.9760 0.9760 0.9433 0.9433 0.9805 0.5663 0.5663 0.6264 0.4531 0.4531 0.4863 0.4863 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36772.86545959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55963232 PAW double counting = 35170.87361496 -34501.33508954 entropy T*S EENTRO = -0.01958915 eigenvalues EBANDS = -2572.06303390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28785432 eV energy without entropy = -444.26826516 energy(sigma->0) = -444.28132460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3056196E-02 (-0.4245040E-03) number of electron 325.9999852 magnetization augmentation part 9.1357803 magnetization Broyden mixing: rms(total) = 0.61724E-01 rms(broyden)= 0.61723E-01 rms(prec ) = 0.63390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 2.0112 2.0112 2.4879 2.1088 1.5592 0.9718 0.9718 1.0551 1.0551 0.9843 0.8620 0.8620 0.5578 0.5578 0.5941 0.4876 0.4876 0.4534 0.4534 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36774.44260311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60600420 PAW double counting = 35139.22624886 -34469.69985248 entropy T*S EENTRO = -0.01959062 eigenvalues EBANDS = -2570.52318794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29091051 eV energy without entropy = -444.27131989 energy(sigma->0) = -444.28438031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1459472E-02 (-0.1813285E-03) number of electron 325.9999852 magnetization augmentation part 9.1339968 magnetization Broyden mixing: rms(total) = 0.52484E-01 rms(broyden)= 0.52460E-01 rms(prec ) = 0.53494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 2.6808 2.5556 2.0211 2.0211 0.9728 0.9728 1.1544 1.1544 0.9850 0.9850 1.0436 1.0436 0.7194 0.5647 0.5647 0.6059 0.4839 0.4839 0.4518 0.4518 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36773.93472636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57282564 PAW double counting = 35127.09854110 -34457.56010747 entropy T*S EENTRO = -0.01895838 eigenvalues EBANDS = -2571.00909615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28945104 eV energy without entropy = -444.27049266 energy(sigma->0) = -444.28313158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.2498200E-03 (-0.1211024E-03) number of electron 325.9999852 magnetization augmentation part 9.1378262 magnetization Broyden mixing: rms(total) = 0.43445E-01 rms(broyden)= 0.43445E-01 rms(prec ) = 0.44281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0500 2.6904 2.6904 2.0285 2.0285 1.4717 0.9713 0.9713 0.9726 0.9726 1.0710 1.0710 0.8601 0.8601 0.7580 0.5718 0.5718 0.4850 0.4850 0.4526 0.4526 0.5728 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36774.27147581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56951269 PAW double counting = 35081.08699999 -34411.54667749 entropy T*S EENTRO = -0.01908233 eigenvalues EBANDS = -2570.67104850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.28970086 eV energy without entropy = -444.27061853 energy(sigma->0) = -444.28334008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.6592472E-03 (-0.1215930E-04) number of electron 325.9999852 magnetization augmentation part 9.1376077 magnetization Broyden mixing: rms(total) = 0.42091E-01 rms(broyden)= 0.42091E-01 rms(prec ) = 0.42989E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 3.3308 2.0181 2.0181 2.3912 2.3912 0.9740 0.9740 0.9826 0.9826 1.0912 1.0912 1.0002 1.0002 0.7770 0.7770 0.5650 0.5650 0.5896 0.4846 0.4846 0.4521 0.4521 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36774.71086503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57552456 PAW double counting = 35036.45757410 -34366.92246763 entropy T*S EENTRO = -0.01908824 eigenvalues EBANDS = -2570.23310845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29036011 eV energy without entropy = -444.27127186 energy(sigma->0) = -444.28399736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2686057E-03 (-0.7609459E-05) number of electron 325.9999852 magnetization augmentation part 9.1366406 magnetization Broyden mixing: rms(total) = 0.39192E-01 rms(broyden)= 0.39190E-01 rms(prec ) = 0.40091E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1568 4.3189 2.0262 2.0262 2.4566 2.1601 0.9746 0.9746 1.2947 1.2947 0.9826 0.9826 1.0172 1.0172 0.9159 0.9159 0.5667 0.5667 0.7155 0.4847 0.4847 0.4522 0.4522 0.5920 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36775.06585061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57124799 PAW double counting = 35011.87822698 -34342.34348433 entropy T*S EENTRO = -0.01898618 eigenvalues EBANDS = -2569.87385314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29062871 eV energy without entropy = -444.27164254 energy(sigma->0) = -444.28429999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.5679041E-04 (-0.3493424E-04) number of electron 325.9999852 magnetization augmentation part 9.1440395 magnetization Broyden mixing: rms(total) = 0.33124E-01 rms(broyden)= 0.33108E-01 rms(prec ) = 0.33904E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 4.6735 2.0234 2.0234 2.3842 2.3842 1.6183 0.9741 0.9741 1.3383 0.9702 0.9702 1.0132 1.0132 0.8593 0.8593 0.5665 0.5665 0.6912 0.6912 0.5896 0.4846 0.4846 0.4523 0.4523 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36775.23640753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55139950 PAW double counting = 35012.30084920 -34342.75758097 entropy T*S EENTRO = -0.01933516 eigenvalues EBANDS = -2569.69156753 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29057192 eV energy without entropy = -444.27123676 energy(sigma->0) = -444.28412687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2126503E-03 (-0.1145722E-04) number of electron 325.9999852 magnetization augmentation part 9.1444686 magnetization Broyden mixing: rms(total) = 0.29787E-01 rms(broyden)= 0.29786E-01 rms(prec ) = 0.30429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 4.9125 2.0244 2.0244 2.2874 2.2874 1.8983 0.9735 0.9735 1.1896 1.1896 0.9766 0.9766 0.9747 0.9747 0.7778 0.7778 0.7481 0.7481 0.5665 0.5665 0.5973 0.4846 0.4846 0.4523 0.4523 0.0900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36775.09659431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54323011 PAW double counting = 34999.68352397 -34330.13781024 entropy T*S EENTRO = -0.01918049 eigenvalues EBANDS = -2569.82559890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29035927 eV energy without entropy = -444.27117879 energy(sigma->0) = -444.28396578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) : 0.5237960E-04 (-0.7821864E-05) number of electron 325.9999852 magnetization augmentation part 9.1452769 magnetization Broyden mixing: rms(total) = 0.27336E-01 rms(broyden)= 0.27336E-01 rms(prec ) = 0.27894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 5.0502 2.0237 2.0237 2.4201 2.1145 2.1145 0.9732 0.9732 1.1372 1.1372 0.9739 0.9739 0.9770 0.9770 0.8355 0.8355 0.7438 0.7438 0.5666 0.5666 0.5963 0.4846 0.4846 0.4522 0.4522 0.0900 0.3837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36774.98973853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53552764 PAW double counting = 34997.50089945 -34327.95234060 entropy T*S EENTRO = -0.01915890 eigenvalues EBANDS = -2569.92756654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29030689 eV energy without entropy = -444.27114800 energy(sigma->0) = -444.28392059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) : 0.7060655E-05 (-0.7207910E-06) number of electron 325.9999852 magnetization augmentation part 9.1452769 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.68019638 -Hartree energ DENC = -36774.92838574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53328508 PAW double counting = 34990.76980324 -34321.22092351 entropy T*S EENTRO = -0.01912051 eigenvalues EBANDS = -2569.98702898 atomic energy EATOM = 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-.178E+02 -.430E+02 0.836E-02 -.467E-01 0.133E-01 0.196E+03 -.745E+03 0.518E+02 -.236E+03 0.758E+03 -.445E+02 0.403E+02 -.127E+02 -.741E+01 -.377E-02 -.544E-01 -.649E-02 0.162E+03 -.770E+03 -.195E+03 -.170E+03 0.778E+03 0.206E+03 0.893E+01 -.886E+01 -.104E+02 -.554E-01 0.282E-01 0.732E-01 -.194E+03 -.705E+03 0.244E+03 0.204E+03 0.705E+03 -.255E+03 -.102E+02 0.977E-01 0.118E+02 0.328E-01 -.168E-01 -.379E-01 ----------------------------------------------------------------------------------------------- -.709E+02 0.890E-01 0.612E+01 0.853E-13 0.148E-11 -.284E-13 0.711E+02 0.455E+00 -.620E+01 -.178E+00 -.558E+00 0.717E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49900 7.77231 0.68514 0.002727 -0.001776 -0.002217 6.50130 9.75283 4.81892 0.003223 0.001612 0.010777 0.75083 7.77120 2.09185 -0.000015 -0.002415 0.002601 0.75259 9.70061 3.44581 0.003975 0.008204 -0.012074 6.54986 13.70207 4.71963 -0.011135 0.024252 0.022213 0.79375 13.60724 3.34148 0.013930 0.044331 -0.009109 6.50527 11.60375 0.70733 0.031607 0.041567 -0.030885 6.47194 5.80171 4.79035 0.000723 0.002333 0.001991 0.76119 11.60585 2.09042 0.011224 0.017501 0.019351 0.72416 5.78419 3.40468 0.002509 0.001874 -0.003689 2.58516 16.63880 5.68453 0.250188 0.366452 -0.179868 6.50079 7.78780 6.11690 -0.000476 -0.000108 -0.005780 6.50716 9.70862 10.17605 -0.003642 -0.004387 0.009886 0.75316 7.79454 7.51557 0.002901 0.001514 -0.002788 0.76034 9.76978 8.80227 0.003739 0.025850 -0.001139 6.50266 13.59943 10.28212 0.068634 0.061531 0.009743 0.75575 13.70779 8.92097 0.047917 0.161798 -0.123990 6.51305 11.75033 6.09490 0.004214 0.011214 0.029146 6.47240 5.78245 10.21583 0.001100 0.002782 0.003801 0.75740 11.76395 7.50999 0.006263 0.050910 0.008960 0.72511 5.80348 8.83223 0.002765 -0.001589 0.002541 2.66656 7.77165 0.68563 0.000415 0.000734 -0.001731 2.67214 9.74647 4.81421 -0.006378 0.036681 0.023271 4.58287 7.77135 2.09027 -0.001020 -0.007840 0.001021 4.58906 9.69959 3.44411 -0.006343 -0.001519 -0.009481 2.72072 13.67663 4.70526 -0.008753 -0.414647 -0.244841 4.63988 13.61766 3.34066 -0.004486 0.018812 -0.018757 2.68116 11.60220 0.71619 -0.019171 0.007062 -0.020647 2.64085 5.79766 4.78932 0.000993 0.005702 0.001558 4.59825 11.61034 2.09850 0.002791 0.013130 -0.007037 4.55634 5.78459 3.40322 0.003874 0.002323 -0.002506 2.66776 7.78274 6.11678 0.006688 0.016776 -0.009887 2.67443 9.70969 10.18016 -0.000456 -0.001657 0.007546 4.58429 7.79149 7.51356 0.003703 0.006077 0.007166 4.59055 9.76481 8.80425 -0.003329 0.011762 -0.011650 2.66798 13.59061 10.29590 -0.020333 0.048763 0.051717 4.57368 13.66847 8.92636 0.003872 -0.199415 0.111855 2.67795 11.73963 6.10389 -0.013554 0.042890 0.007699 2.64001 5.78191 10.21686 0.004371 0.000651 0.004235 4.59731 11.75349 7.50585 -0.011457 -0.023718 -0.021919 4.55605 5.80173 8.83284 0.003723 0.004533 -0.002873 4.61184 16.67752 8.04187 0.259218 0.129539 0.090781 2.77405 15.03601 5.61904 -0.125107 -0.197252 0.179934 0.85563 14.93231 2.29967 -0.003435 -0.017340 0.036325 2.55676 4.50075 5.86702 -0.008594 -0.007867 -0.008406 0.63917 4.47562 2.34076 -0.005034 -0.008976 0.007913 2.77183 14.90935 0.50208 -0.001459 -0.032968 -0.032931 0.91231 15.14587 8.09384 1.271688 -1.395795 0.338010 2.55542 4.47495 0.44540 -0.005654 -0.006887 -0.010277 0.64116 4.51367 7.74608 -0.009206 -0.011703 0.009260 6.49501 15.07359 5.65207 -0.031891 -0.090927 -0.037922 4.70443 14.92570 2.28358 0.004463 -0.011869 0.023153 6.38758 4.50652 5.86996 -0.007532 -0.009633 -0.008374 4.47249 4.47563 2.33969 -0.006057 -0.007568 0.009774 6.60677 14.92500 0.48245 0.001156 -0.021160 -0.051037 4.53805 15.05618 8.04641 0.032159 -0.098412 0.002950 6.38841 4.47625 0.44509 -0.005624 -0.008682 -0.009605 4.47182 4.51142 7.74737 -0.008078 -0.010633 0.008690 0.09097 15.02532 1.64542 -0.004570 -0.016645 0.007717 7.14855 4.42342 6.52206 0.010096 0.002619 0.005803 1.39830 4.38745 1.68901 0.007901 0.003167 -0.006192 2.00542 15.02654 1.14944 0.008580 -0.003381 -0.002148 0.20330 15.75917 7.97858 -1.367561 1.076884 -0.137945 7.14668 4.38958 1.09832 0.008513 0.003316 0.004410 1.40282 4.42706 7.09554 0.012844 0.000167 -0.009584 7.22317 15.72856 5.64150 -0.012638 0.029037 -0.033851 3.93066 15.02648 1.63941 -0.005417 -0.011360 0.022273 3.31685 4.41724 6.51981 0.012245 0.004606 0.006698 5.23095 4.38796 1.68700 0.007727 0.004805 -0.004048 5.84138 15.03018 1.13460 -0.030077 0.014673 0.029738 3.31444 4.38744 1.09744 0.008693 0.004177 0.005624 5.23340 4.42685 7.09617 0.011102 0.001439 -0.007308 3.49737 18.33318 6.93187 -0.022925 0.067376 0.011302 3.55081 17.29626 6.89525 -0.115204 0.043903 -0.014814 6.17435 17.06162 7.81795 -0.374415 -0.062831 0.049438 2.89626 17.21455 4.21792 -0.125977 -0.011674 0.315541 4.28379 17.24867 9.50218 0.080290 -0.067337 -0.134857 1.01427 16.95939 5.91438 0.061219 -0.038127 -0.156408 3.31918 20.06910 7.15457 0.047843 0.055104 -0.056430 4.37373 19.73271 5.92318 0.053197 0.327669 -0.057404 ----------------------------------------------------------------------------------- total drift: -0.017545 -0.014327 -0.013702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2902998325 eV energy without entropy= -444.2711793261 energy(sigma->0) = -444.28392633 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.057 1.706 2 0.723 0.925 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.924 0.162 1.791 6 0.709 0.926 0.150 1.786 7 0.726 0.938 0.059 1.723 8 0.706 0.916 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.956 0.485 2.069 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.724 0.922 0.060 1.706 16 0.710 0.927 0.150 1.787 17 0.704 0.917 0.159 1.780 18 0.726 0.919 0.055 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.915 0.055 1.696 21 0.706 0.916 0.148 1.771 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.923 0.171 1.798 27 0.710 0.926 0.151 1.787 28 0.726 0.941 0.059 1.726 29 0.706 0.916 0.148 1.770 30 0.726 0.940 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.929 0.151 1.790 37 0.703 0.923 0.170 1.797 38 0.725 0.918 0.055 1.698 39 0.706 0.918 0.148 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.916 0.148 1.770 42 0.627 0.953 0.482 2.063 43 1.236 2.986 0.005 4.227 44 1.247 2.933 0.009 4.189 45 1.247 2.929 0.009 4.185 46 1.247 2.929 0.009 4.185 47 1.247 2.934 0.009 4.190 48 1.244 2.958 0.011 4.212 49 1.247 2.929 0.009 4.185 50 1.246 2.930 0.009 4.185 51 1.244 2.939 0.010 4.194 52 1.247 2.934 0.009 4.190 53 1.247 2.930 0.009 4.185 54 1.247 2.929 0.009 4.185 55 1.247 2.932 0.009 4.188 56 1.236 2.981 0.005 4.222 57 1.247 2.929 0.009 4.185 58 1.246 2.930 0.009 4.185 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 0.158 0.007 0.001 0.165 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.150 74 0.961 2.274 0.008 3.243 75 1.472 3.749 0.005 5.226 76 1.474 3.746 0.006 5.226 77 1.474 3.748 0.006 5.228 78 1.472 3.754 0.005 5.231 79 1.503 3.554 0.003 5.061 80 1.504 3.551 0.003 5.059 -------------------------------------------------- tot 61.83 110.39 5.00 177.22 total amount of memory used by VASP MPI-rank0 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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): 823.984 User time (sec): 821.833 System time (sec): 2.152 Elapsed time (sec): 824.088 Maximum memory used (kb): 1595824. Average memory used (kb): N/A Minor page faults: 187383 Major page faults: 0 Voluntary context switches: 9075