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 08:55:51 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 4 2.36 25 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 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 5 2.36 9 2.36 26 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.844 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 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.349 0.657 0.521- 76 1.59 78 1.62 43 1.63 74 1.69 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- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.099 0.541 0.822- 48 1.60 16 2.35 36 2.37 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 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 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 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 0.539 0.434- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.594 0.228 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 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 32 2.37 12 2.37 41 2.39 35 0.599 0.385 0.813- 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 37 2.36 17 2.37 37 0.598 0.539 0.823- 56 1.65 36 2.36 16 2.37 40 2.38 38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.740- 77 1.60 75 1.61 56 1.64 74 1.69 43 0.356 0.592 0.520- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.333 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.113 0.595 0.749- 63 1.00 17 1.60 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 0.847 0.595 0.520- 66 0.98 5 1.65 52 0.615 0.589 0.210- 67 1.01 27 1.68 53 0.833 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 0.044- 70 1.01 16 1.68 56 0.592 0.594 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.583 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 0.261 0.593 0.106- 47 1.01 63 0.026 0.624 0.733- 48 1.00 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 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 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.730 0.641- 74 1.12 74 0.469 0.686 0.633- 73 1.12 11 1.69 42 1.69 75 0.806 0.673 0.721- 42 1.61 76 0.376 0.681 0.387- 11 1.59 77 0.559 0.681 0.875- 42 1.60 78 0.145 0.669 0.544- 11 1.62 79 0.425 0.793 0.666- 80 1.70 80 0.572 0.779 0.554- 79 1.70 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) 0.848016220 0.306837620 0.063275270 0.848367480 0.385072750 0.444610590 0.097841810 0.306820970 0.193130110 0.098257580 0.382995240 0.318029570 0.854571670 0.540962060 0.435357310 0.103299990 0.537163110 0.308005920 0.848857360 0.458051800 0.065376030 0.844341440 0.228993730 0.442029000 0.099040370 0.458183240 0.192944690 0.094355430 0.228348350 0.314186590 0.349441110 0.656851130 0.521384130 0.847950060 0.307446340 0.564286310 0.849145420 0.383247640 0.938947980 0.097953450 0.307679800 0.693357000 0.099133640 0.385705060 0.812182780 0.850246540 0.536701010 0.949462760 0.098722730 0.540729100 0.822124800 0.849948310 0.463954060 0.562535800 0.844341160 0.228253260 0.942779520 0.099099030 0.464314340 0.692599450 0.094347990 0.229074060 0.815036710 0.347799220 0.306801450 0.063314010 0.348690360 0.384745650 0.444224150 0.597949210 0.306767710 0.192911570 0.598762720 0.382963840 0.317726470 0.354546780 0.538946970 0.433509570 0.605411350 0.537763360 0.308160440 0.349365490 0.457937910 0.066025370 0.344464490 0.228857510 0.441986280 0.599831240 0.458436550 0.193570760 0.594427880 0.228274940 0.313953470 0.347943930 0.307261010 0.564312370 0.348824060 0.383234990 0.939159020 0.597953680 0.307560240 0.693312200 0.599011080 0.385401210 0.812502160 0.348381690 0.536575820 0.950556220 0.597621960 0.539296220 0.823484630 0.349475540 0.463192520 0.563202390 0.344243500 0.228231800 0.942849140 0.599845750 0.463739330 0.692324070 0.594271390 0.229015960 0.815090640 0.602125390 0.658930000 0.740428080 0.355589050 0.592380900 0.520259470 0.111838830 0.589524140 0.212243780 0.333445850 0.177676020 0.541444270 0.083322200 0.176693720 0.216053180 0.360882910 0.588728010 0.046082340 0.113154220 0.595441370 0.749033340 0.333319090 0.176622500 0.041103150 0.083535000 0.178151370 0.714849040 0.846533760 0.595125970 0.519812680 0.614529620 0.588951110 0.209578950 0.833438150 0.177896550 0.541712240 0.583557440 0.176599180 0.215871140 0.862001300 0.589231750 0.044253270 0.592045570 0.594371350 0.742870490 0.833556060 0.176655120 0.041074630 0.583421230 0.178086350 0.714945780 0.011938190 0.593271420 0.152079590 0.932702010 0.174629260 0.601912680 0.182298020 0.173187610 0.155873180 0.261405510 0.593294530 0.106323650 0.026235630 0.624021800 0.733441930 0.932405430 0.173277490 0.101431730 0.182882510 0.174738500 0.654781690 0.941447040 0.620973840 0.521395180 0.512841370 0.593194440 0.151025560 0.432583260 0.174398720 0.601710300 0.682438890 0.173157720 0.155568560 0.762227030 0.593212680 0.104869210 0.432353050 0.173161760 0.101263390 0.682737840 0.174765260 0.654809040 0.456494740 0.729747410 0.641239780 0.468564410 0.685795700 0.633473800 0.805506160 0.673196800 0.721269410 0.375824970 0.680758100 0.387067420 0.559149460 0.680898150 0.875308440 0.145043030 0.669413840 0.543811140 0.424826550 0.792918030 0.666356990 0.571741820 0.778966240 0.553805620 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) 0.84801622 0.30683762 0.06327527 0.84836748 0.38507275 0.44461059 0.09784181 0.30682097 0.19313011 0.09825758 0.38299524 0.31802957 0.85457167 0.54096206 0.43535731 0.10329999 0.53716311 0.30800592 0.84885736 0.45805180 0.06537603 0.84434144 0.22899373 0.44202900 0.09904037 0.45818324 0.19294469 0.09435543 0.22834835 0.31418659 0.34944111 0.65685113 0.52138413 0.84795006 0.30744634 0.56428631 0.84914542 0.38324764 0.93894798 0.09795345 0.30767980 0.69335700 0.09913364 0.38570506 0.81218278 0.85024654 0.53670101 0.94946276 0.09872273 0.54072910 0.82212480 0.84994831 0.46395406 0.56253580 0.84434116 0.22825326 0.94277952 0.09909903 0.46431434 0.69259945 0.09434799 0.22907406 0.81503671 0.34779922 0.30680145 0.06331401 0.34869036 0.38474565 0.44422415 0.59794921 0.30676771 0.19291157 0.59876272 0.38296384 0.31772647 0.35454678 0.53894697 0.43350957 0.60541135 0.53776336 0.30816044 0.34936549 0.45793791 0.06602537 0.34446449 0.22885751 0.44198628 0.59983124 0.45843655 0.19357076 0.59442788 0.22827494 0.31395347 0.34794393 0.30726101 0.56431237 0.34882406 0.38323499 0.93915902 0.59795368 0.30756024 0.69331220 0.59901108 0.38540121 0.81250216 0.34838169 0.53657582 0.95055622 0.59762196 0.53929622 0.82348463 0.34947554 0.46319252 0.56320239 0.34424350 0.22823180 0.94284914 0.59984575 0.46373933 0.69232407 0.59427139 0.22901596 0.81509064 0.60212539 0.65893000 0.74042808 0.35558905 0.59238090 0.52025947 0.11183883 0.58952414 0.21224378 0.33344585 0.17767602 0.54144427 0.08332220 0.17669372 0.21605318 0.36088291 0.58872801 0.04608234 0.11315422 0.59544137 0.74903334 0.33331909 0.17662250 0.04110315 0.08353500 0.17815137 0.71484904 0.84653376 0.59512597 0.51981268 0.61452962 0.58895111 0.20957895 0.83343815 0.17789655 0.54171224 0.58355744 0.17659918 0.21587114 0.86200130 0.58923175 0.04425327 0.59204557 0.59437135 0.74287049 0.83355606 0.17665512 0.04107463 0.58342123 0.17808635 0.71494578 0.01193819 0.59327142 0.15207959 0.93270201 0.17462926 0.60191268 0.18229802 0.17318761 0.15587318 0.26140551 0.59329453 0.10632365 0.02623563 0.62402180 0.73344193 0.93240543 0.17327749 0.10143173 0.18288251 0.17473850 0.65478169 0.94144704 0.62097384 0.52139518 0.51284137 0.59319444 0.15102556 0.43258326 0.17439872 0.60171030 0.68243889 0.17315772 0.15556856 0.76222703 0.59321268 0.10486921 0.43235305 0.17316176 0.10126339 0.68273784 0.17476526 0.65480904 0.45649474 0.72974741 0.64123978 0.46856441 0.68579570 0.63347380 0.80550616 0.67319680 0.72126941 0.37582497 0.68075810 0.38706742 0.55914946 0.68089815 0.87530844 0.14504303 0.66941384 0.54381114 0.42482655 0.79291803 0.66635699 0.57174182 0.77896624 0.55380562 position of ions in cartesian coordinates (Angst): 6.49843310 7.77103093 0.68573055 6.50112484 9.75242948 4.81836056 0.74977157 7.77060925 2.09300122 0.75295766 9.69981405 3.44656914 6.54866816 13.70051332 4.71808036 0.79159815 13.60430036 3.33794024 6.50487884 11.60071150 0.70849703 6.47027289 5.79954100 4.79038320 0.75895626 11.60404037 2.09099177 0.72305510 5.78319598 3.40492176 2.67780217 16.63554309 5.65037538 6.49792610 7.78644750 6.11531746 6.50708627 9.70620638 10.17562339 0.75062708 7.79236015 7.51409008 0.75967100 9.76844349 8.80183595 6.51552426 13.59259712 10.28957479 0.75652215 13.69461333 8.90958021 6.51323889 11.75019331 6.09634672 6.47027074 5.78078771 10.21714678 0.75940578 11.75931784 7.50588032 0.72299808 5.80157546 8.83276474 2.66522020 7.77011488 0.68615039 2.67204910 9.74414528 4.81417261 4.58214459 7.76926038 2.09063284 4.58837860 9.69901880 3.44328436 2.71692743 13.64947875 4.69805592 4.63932772 13.61950241 3.33961481 2.67722269 11.59782710 0.71553410 2.63966583 5.79609107 4.78992023 4.59656678 11.61045575 2.09777665 4.55516029 5.78133679 3.40239538 2.66632913 7.78175379 6.11559987 2.67307365 9.70588600 10.17791048 4.58217885 7.78933215 7.51360457 4.59028181 9.76074812 8.80529716 2.66968373 13.58942653 10.30142490 4.57963684 13.65832393 8.92431704 2.67806601 11.73090640 6.10357073 2.63797236 5.78024421 10.21790127 4.59667797 11.74475502 7.50289595 4.55396109 5.80010401 8.83334919 4.61414708 16.68819297 8.02421161 2.72491445 15.00275715 5.63818714 0.85703214 14.93040627 2.30014103 2.55522889 4.49985842 5.86777233 0.63850635 4.47498049 2.34142449 2.76548183 14.91024333 0.49940630 0.86711210 15.08026722 8.11746905 2.55425752 4.47317676 0.44544552 0.64013706 4.51189723 7.74700491 6.48707286 15.07227934 5.63334516 4.70920193 14.91589360 2.27126157 6.38671989 4.50544360 5.87067639 4.47185902 4.47258615 2.33945167 6.60560216 14.92300115 0.47958419 4.53690441 15.05316768 8.05068065 6.38762344 4.47400290 0.44513644 4.47081523 4.51025052 7.74805330 0.09148354 15.02531064 1.64812606 7.14738877 4.42269556 6.52308421 1.39696796 4.38618405 1.68923818 2.00317656 15.02589593 1.15225704 0.20104626 15.80410091 7.94850089 7.14511605 4.38846037 1.09924203 1.40144696 4.42546220 7.09603942 7.21440281 15.72690767 5.65049513 3.92995470 15.02336103 1.63670326 3.31492878 4.41685686 6.52089097 5.22959746 4.38542705 1.68593693 5.84102195 15.02382298 1.13649489 3.31316466 4.38552937 1.09741769 5.23188834 4.42613993 7.09633582 3.49816484 18.48172886 6.94928222 3.59065593 17.36859906 6.86512027 6.17267425 17.04951680 7.81658413 2.87998433 17.24101579 4.19475027 4.28481823 17.24456273 9.48594514 1.11147924 16.95370879 5.89342272 3.25548834 20.08160061 7.22148395 4.38131474 19.72825479 6.00173549 -------------------------------------------------------------------------------------------------------- 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 810237. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9222. 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 2364 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) : 0.2089726E+04 (-0.1160716E+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 = 22022.52242649 -Hartree energ DENC = -36205.82058572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73884927 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00931054 eigenvalues EBANDS = -536.81086202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.72649145 eV energy without entropy = 2089.71718091 energy(sigma->0) = 2089.72338794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2230114E+04 (-0.2142188E+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 = 22022.52242649 -Hartree energ DENC = -36205.82058572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73884927 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00560817 eigenvalues EBANDS = -2766.92088399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.38723289 eV energy without entropy = -140.39284106 energy(sigma->0) = -140.38910228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3222134E+03 (-0.3171801E+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 = 22022.52242649 -Hartree energ DENC = -36205.82058572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73884927 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02810420 eigenvalues EBANDS = -3089.10059443 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.60065570 eV energy without entropy = -462.57255150 energy(sigma->0) = -462.59128763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1338078E+02 (-0.1332496E+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 = 22022.52242649 -Hartree energ DENC = -36205.82058572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73884927 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03077271 eigenvalues EBANDS = -3102.47870996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98143974 eV energy without entropy = -475.95066703 energy(sigma->0) = -475.97118217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4599486E+00 (-0.4596424E+00) number of electron 325.9999853 magnetization augmentation part 12.3411069 magnetization Broyden mixing: rms(total) = 0.43358E+01 rms(broyden)= 0.43327E+01 rms(prec ) = 0.45380E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36205.82058572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73884927 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03073788 eigenvalues EBANDS = -3102.93869340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.44138834 eV energy without entropy = -476.41065046 energy(sigma->0) = -476.43114238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2202747E+02 (-0.1489562E+02) number of electron 325.9999819 magnetization augmentation part 7.8829959 magnetization Broyden mixing: rms(total) = 0.40892E+01 rms(broyden)= 0.40873E+01 rms(prec ) = 0.44894E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5431 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36593.08329458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.95880177 PAW double counting = 19978.25974072 -19309.86441088 entropy T*S EENTRO = 0.01707116 eigenvalues EBANDS = -2714.10612950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.41392062 eV energy without entropy = -454.43099178 energy(sigma->0) = -454.41961101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1432945E+01 (-0.4195932E+01) number of electron 325.9999880 magnetization augmentation part 9.6113541 magnetization Broyden mixing: rms(total) = 0.21909E+01 rms(broyden)= 0.21883E+01 rms(prec ) = 0.23299E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7628 1.1614 0.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36633.14890324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.39180094 PAW double counting = 23623.92576948 -22953.51754035 entropy T*S EENTRO = -0.02241455 eigenvalues EBANDS = -2673.01398822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.98097525 eV energy without entropy = -452.95856070 energy(sigma->0) = -452.97350373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.6844664E+01 (-0.9318525E+00) number of electron 325.9999875 magnetization augmentation part 9.6714438 magnetization Broyden mixing: rms(total) = 0.13365E+01 rms(broyden)= 0.13364E+01 rms(prec ) = 0.14768E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 0.4071 0.9450 2.0324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36679.48215591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23012382 PAW double counting = 29137.06216535 -28467.61283686 entropy T*S EENTRO = -0.01698524 eigenvalues EBANDS = -2623.72092332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13631148 eV energy without entropy = -446.11932624 energy(sigma->0) = -446.13064974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.1406728E+01 (-0.1708421E+01) number of electron 325.9999819 magnetization augmentation part 8.5698761 magnetization Broyden mixing: rms(total) = 0.14980E+01 rms(broyden)= 0.14895E+01 rms(prec ) = 0.16164E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9043 1.9890 0.9726 0.3692 0.2862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36706.29277635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90712748 PAW double counting = 35138.02155691 -34469.88304579 entropy T*S EENTRO = -0.07616026 eigenvalues EBANDS = -2603.62404177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.54303909 eV energy without entropy = -447.46687883 energy(sigma->0) = -447.51765234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1281245E+01 (-0.3690113E+00) number of electron 325.9999832 magnetization augmentation part 8.8107878 magnetization Broyden mixing: rms(total) = 0.10981E+01 rms(broyden)= 0.10964E+01 rms(prec ) = 0.11516E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8094 1.9884 0.9622 0.4053 0.3456 0.3456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36708.13979019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60220924 PAW double counting = 35065.20082216 -34396.69516114 entropy T*S EENTRO = 0.02526791 eigenvalues EBANDS = -2600.65944279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26179412 eV energy without entropy = -446.28706203 energy(sigma->0) = -446.27021676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2341573E+00 (-0.1968689E-01) number of electron 325.9999830 magnetization augmentation part 8.8378713 magnetization Broyden mixing: rms(total) = 0.10239E+01 rms(broyden)= 0.10238E+01 rms(prec ) = 0.10790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 1.9321 0.8337 0.8337 0.9169 0.3905 0.3905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36706.56874756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67033234 PAW double counting = 34997.03164911 -34328.41946760 entropy T*S EENTRO = 0.02764456 eigenvalues EBANDS = -2602.17334833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02763680 eV energy without entropy = -446.05528136 energy(sigma->0) = -446.03685165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.6679181E+00 (-0.3479271E-01) number of electron 325.9999831 magnetization augmentation part 8.8447790 magnetization Broyden mixing: rms(total) = 0.81312E+00 rms(broyden)= 0.81311E+00 rms(prec ) = 0.86931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1535 2.2847 2.2847 1.0210 1.0210 0.4376 0.5126 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36704.50564227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71237261 PAW double counting = 34497.46535813 -33828.57380026 entropy T*S EENTRO = 0.02880367 eigenvalues EBANDS = -2603.89111131 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35971873 eV energy without entropy = -445.38852241 energy(sigma->0) = -445.36931996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1089901E+01 (-0.3398864E+00) number of electron 325.9999844 magnetization augmentation part 9.1446237 magnetization Broyden mixing: rms(total) = 0.43908E+00 rms(broyden)= 0.43722E+00 rms(prec ) = 0.44833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0377 2.3608 1.1377 1.1377 1.0954 1.0954 0.4359 0.5194 0.5194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36702.48780151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15039147 PAW double counting = 33816.54158971 -33146.92075542 entropy T*S EENTRO = -0.03011528 eigenvalues EBANDS = -2605.92742772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26981805 eV energy without entropy = -444.23970278 energy(sigma->0) = -444.25977963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1558372E-01 (-0.9352796E-01) number of electron 325.9999833 magnetization augmentation part 8.9453023 magnetization Broyden mixing: rms(total) = 0.33418E+00 rms(broyden)= 0.33257E+00 rms(prec ) = 0.39682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9548 2.3965 1.2051 1.2051 1.0340 1.0340 0.5344 0.5344 0.4451 0.2047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36707.29716050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21309764 PAW double counting = 34552.29554128 -33882.80739627 entropy T*S EENTRO = 0.01798972 eigenvalues EBANDS = -2601.08060688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25423433 eV energy without entropy = -444.27222404 energy(sigma->0) = -444.26023090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.5948944E-01 (-0.4153239E-02) number of electron 325.9999834 magnetization augmentation part 8.9719336 magnetization Broyden mixing: rms(total) = 0.30326E+00 rms(broyden)= 0.30324E+00 rms(prec ) = 0.36032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 2.3786 1.1845 1.1845 1.0071 1.0071 0.4323 0.5262 0.5262 0.5216 0.5216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36708.93615893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18612187 PAW double counting = 34634.82079447 -33965.33854054 entropy T*S EENTRO = 0.00403918 eigenvalues EBANDS = -2599.33530163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19474489 eV energy without entropy = -444.19878407 energy(sigma->0) = -444.19609128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9337774E-01 (-0.1515457E-02) number of electron 325.9999840 magnetization augmentation part 9.0791842 magnetization Broyden mixing: rms(total) = 0.14473E+00 rms(broyden)= 0.14301E+00 rms(prec ) = 0.16680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9379 2.3550 1.2374 1.2374 0.9231 0.9231 0.7466 0.7466 0.7813 0.4284 0.4688 0.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36711.95750073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14849870 PAW double counting = 34659.79331586 -33990.27664702 entropy T*S EENTRO = -0.02283352 eigenvalues EBANDS = -2596.19050113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10136715 eV energy without entropy = -444.07853363 energy(sigma->0) = -444.09375598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1364767E-01 (-0.1338914E-02) number of electron 325.9999841 magnetization augmentation part 9.0887174 magnetization Broyden mixing: rms(total) = 0.11172E+00 rms(broyden)= 0.11152E+00 rms(prec ) = 0.13310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0586 2.4046 1.7514 1.7514 1.1936 1.1936 0.8740 0.8740 0.6196 0.6196 0.4302 0.4959 0.4959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36715.11660129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14556223 PAW double counting = 34780.89701462 -34111.38028804 entropy T*S EENTRO = -0.02233442 eigenvalues EBANDS = -2593.01537327 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08771948 eV energy without entropy = -444.06538506 energy(sigma->0) = -444.08027468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.7289467E-02 (-0.6303950E-02) number of electron 325.9999851 magnetization augmentation part 9.2563684 magnetization Broyden mixing: rms(total) = 0.25802E+00 rms(broyden)= 0.25496E+00 rms(prec ) = 0.27977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 2.3517 1.7655 1.7655 1.1964 1.1964 0.8570 0.8570 0.6952 0.6952 0.4283 0.4839 0.4839 0.2658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36723.72355269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15188208 PAW double counting = 35002.96158753 -34333.43006535 entropy T*S EENTRO = -0.05562112 eigenvalues EBANDS = -2584.38896116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08043002 eV energy without entropy = -444.02480890 energy(sigma->0) = -444.06188964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1744088E-01 (-0.2144431E-02) number of electron 325.9999849 magnetization augmentation part 9.2304726 magnetization Broyden mixing: rms(total) = 0.16790E+00 rms(broyden)= 0.16789E+00 rms(prec ) = 0.18437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9591 2.3922 1.7915 1.7915 1.1866 1.1866 0.7646 0.7646 0.7665 0.7665 0.4289 0.4858 0.4858 0.3078 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36724.19435433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15998740 PAW double counting = 35010.15492168 -34340.62697307 entropy T*S EENTRO = -0.04769397 eigenvalues EBANDS = -2583.91317755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06298914 eV energy without entropy = -444.01529517 energy(sigma->0) = -444.04709115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.6212360E-02 (-0.3628362E-03) number of electron 325.9999846 magnetization augmentation part 9.1825839 magnetization Broyden mixing: rms(total) = 0.57809E-01 rms(broyden)= 0.56676E-01 rms(prec ) = 0.61822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 2.2564 2.2564 1.7568 1.7568 0.9207 0.9207 0.9732 0.9732 0.5539 0.5539 0.5355 0.5355 0.4353 0.4492 0.4492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36724.69660708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19275282 PAW double counting = 35037.51923971 -34368.01355498 entropy T*S EENTRO = -0.03303795 eigenvalues EBANDS = -2583.42987000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05677678 eV energy without entropy = -444.02373883 energy(sigma->0) = -444.04576413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1457382E-01 (-0.2495210E-03) number of electron 325.9999848 magnetization augmentation part 9.2051548 magnetization Broyden mixing: rms(total) = 0.98487E-01 rms(broyden)= 0.98426E-01 rms(prec ) = 0.11006E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 2.5666 2.5666 1.8945 1.8945 1.0663 1.0663 0.8941 0.8395 0.8395 0.6071 0.6071 0.4320 0.5130 0.5130 0.4210 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36727.70285280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23632735 PAW double counting = 35019.88501940 -34350.37749758 entropy T*S EENTRO = -0.04175359 eigenvalues EBANDS = -2580.47489407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07135060 eV energy without entropy = -444.02959701 energy(sigma->0) = -444.05743273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4632969E-02 (-0.1730287E-03) number of electron 325.9999846 magnetization augmentation part 9.1733125 magnetization Broyden mixing: rms(total) = 0.27916E-01 rms(broyden)= 0.27097E-01 rms(prec ) = 0.30996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 2.6827 2.4887 1.8569 1.8569 1.0794 1.0794 0.9986 0.8575 0.8575 0.6341 0.4326 0.5455 0.5455 0.5503 0.5503 0.4463 0.4463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36729.03644112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29170476 PAW double counting = 34999.72578908 -34330.22065182 entropy T*S EENTRO = -0.03099858 eigenvalues EBANDS = -2579.20042064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06671763 eV energy without entropy = -444.03571904 energy(sigma->0) = -444.05638477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.4654023E-02 (-0.8423131E-04) number of electron 325.9999845 magnetization augmentation part 9.1656384 magnetization Broyden mixing: rms(total) = 0.14749E-01 rms(broyden)= 0.14540E-01 rms(prec ) = 0.17262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1000 2.5402 2.5402 1.9433 1.9433 1.1881 1.1881 1.2670 1.2670 0.8582 0.8582 0.7156 0.5735 0.5735 0.4323 0.5215 0.5215 0.4343 0.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36729.69742744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30942664 PAW double counting = 35013.19273114 -34343.69526006 entropy T*S EENTRO = -0.02924795 eigenvalues EBANDS = -2578.55589466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07137165 eV energy without entropy = -444.04212370 energy(sigma->0) = -444.06162233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9738400E-03 (-0.6797437E-04) number of electron 325.9999846 magnetization augmentation part 9.1673296 magnetization Broyden mixing: rms(total) = 0.20676E-01 rms(broyden)= 0.20675E-01 rms(prec ) = 0.23468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1050 2.9023 1.9315 1.9315 2.2242 1.8395 1.1466 1.1466 1.1599 0.9165 0.9165 0.5781 0.5781 0.6841 0.6841 0.4323 0.5253 0.5253 0.4358 0.4358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36729.88576744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31388838 PAW double counting = 34993.70349760 -34324.20584786 entropy T*S EENTRO = -0.03014763 eigenvalues EBANDS = -2578.37226924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07234549 eV energy without entropy = -444.04219786 energy(sigma->0) = -444.06229628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2756164E-03 (-0.3027190E-04) number of electron 325.9999845 magnetization augmentation part 9.1544290 magnetization Broyden mixing: rms(total) = 0.73270E-02 rms(broyden)= 0.68477E-02 rms(prec ) = 0.72778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 2.8615 2.4525 1.9380 1.9380 1.5255 1.1525 1.1525 1.2146 0.9264 0.9264 0.6839 0.6839 0.5777 0.5777 0.5247 0.5247 0.4323 0.4361 0.4361 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36730.34082660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32732583 PAW double counting = 34993.24378056 -34323.75070118 entropy T*S EENTRO = -0.02640948 eigenvalues EBANDS = -2577.93009093 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07262111 eV energy without entropy = -444.04621163 energy(sigma->0) = -444.06381795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.3970999E-03 (-0.1225408E-04) number of electron 325.9999845 magnetization augmentation part 9.1559037 magnetization Broyden mixing: rms(total) = 0.37315E-02 rms(broyden)= 0.37304E-02 rms(prec ) = 0.40788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 2.8920 2.4672 1.9476 1.9476 1.8857 1.1700 1.1700 0.9924 0.9260 0.9260 0.6719 0.6719 0.7315 0.7315 0.5776 0.5776 0.5253 0.5253 0.4324 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36730.41555224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32494307 PAW double counting = 34989.87387201 -34320.37941513 entropy T*S EENTRO = -0.02697809 eigenvalues EBANDS = -2577.85418852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07301821 eV energy without entropy = -444.04604012 energy(sigma->0) = -444.06402551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.4337358E-03 (-0.5302236E-05) number of electron 325.9999845 magnetization augmentation part 9.1566255 magnetization Broyden mixing: rms(total) = 0.16911E-02 rms(broyden)= 0.16903E-02 rms(prec ) = 0.21468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 3.1601 2.6895 1.9459 1.9459 1.7189 1.7189 1.1451 1.1451 1.0863 1.0863 0.9852 0.7514 0.7514 0.7023 0.7023 0.5762 0.5762 0.4324 0.5248 0.5248 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36730.67767473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32448539 PAW double counting = 34981.65968993 -34312.16358322 entropy T*S EENTRO = -0.02699734 eigenvalues EBANDS = -2577.59367266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07345194 eV energy without entropy = -444.04645460 energy(sigma->0) = -444.06445283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.4704954E-03 (-0.4788513E-05) number of electron 325.9999845 magnetization augmentation part 9.1559363 magnetization Broyden mixing: rms(total) = 0.16024E-02 rms(broyden)= 0.15873E-02 rms(prec ) = 0.17680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 3.7350 2.5959 1.9560 1.9560 1.8339 1.8339 1.1535 1.1535 1.1741 0.9976 0.9976 0.8011 0.8011 0.7584 0.7196 0.7196 0.5760 0.5760 0.4324 0.5250 0.5250 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.01808506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32455301 PAW double counting = 34974.53101557 -34305.03182253 entropy T*S EENTRO = -0.02667070 eigenvalues EBANDS = -2577.25721343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07392244 eV energy without entropy = -444.04725174 energy(sigma->0) = -444.06503221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1856776E-03 (-0.1679506E-05) number of electron 325.9999845 magnetization augmentation part 9.1559571 magnetization Broyden mixing: rms(total) = 0.12803E-02 rms(broyden)= 0.12800E-02 rms(prec ) = 0.13747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 3.5737 2.6939 2.2052 2.2052 1.9528 1.9528 1.1644 1.1644 1.0988 1.0988 1.0435 0.9202 0.9202 0.7441 0.7441 0.7367 0.7367 0.5763 0.5763 0.4324 0.5248 0.5248 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.21940371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32511493 PAW double counting = 34973.59629033 -34304.09609329 entropy T*S EENTRO = -0.02674076 eigenvalues EBANDS = -2577.05757631 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07410812 eV energy without entropy = -444.04736736 energy(sigma->0) = -444.06519453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.1245838E-03 (-0.1895574E-05) number of electron 325.9999845 magnetization augmentation part 9.1553228 magnetization Broyden mixing: rms(total) = 0.22196E-02 rms(broyden)= 0.22128E-02 rms(prec ) = 0.24048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 5.5190 2.5771 2.3205 1.9329 1.9329 1.6510 1.6510 1.1805 1.1805 1.1662 1.1662 0.9221 0.9221 0.7585 0.7585 0.7891 0.7599 0.7599 0.5762 0.5762 0.4324 0.5249 0.5249 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.30710564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32431016 PAW double counting = 34973.73013622 -34304.22923278 entropy T*S EENTRO = -0.02652178 eigenvalues EBANDS = -2576.97011957 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07423270 eV energy without entropy = -444.04771091 energy(sigma->0) = -444.06539210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) :-0.6312208E-04 (-0.8949304E-06) number of electron 325.9999845 magnetization augmentation part 9.1564943 magnetization Broyden mixing: rms(total) = 0.11242E-02 rms(broyden)= 0.10971E-02 rms(prec ) = 0.12262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 5.5597 2.6539 2.6539 1.9352 1.9352 1.6533 1.6533 1.1892 1.1892 1.2485 1.2485 0.9939 0.9939 0.7573 0.7573 0.7975 0.7975 0.7537 0.7537 0.5763 0.5763 0.5249 0.5249 0.4324 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.46277242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32553363 PAW double counting = 34973.30355841 -34303.80311173 entropy T*S EENTRO = -0.02688533 eigenvalues EBANDS = -2576.81491906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07429582 eV energy without entropy = -444.04741049 energy(sigma->0) = -444.06533404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2213485E-04 (-0.3615523E-06) number of electron 325.9999845 magnetization augmentation part 9.1564661 magnetization Broyden mixing: rms(total) = 0.10525E-02 rms(broyden)= 0.10518E-02 rms(prec ) = 0.11546E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2970 6.5386 2.5148 2.5148 1.9376 1.9376 1.7010 1.7010 1.2076 1.2076 1.0952 1.0952 1.1590 1.1590 1.0164 0.9190 0.7447 0.7447 0.7702 0.7702 0.7778 0.5762 0.5762 0.4324 0.5249 0.5249 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.49282693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32618607 PAW double counting = 34973.94743941 -34304.44725034 entropy T*S EENTRO = -0.02687176 eigenvalues EBANDS = -2576.78529510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07431796 eV energy without entropy = -444.04744620 energy(sigma->0) = -444.06536070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1479399E-04 (-0.1619408E-06) number of electron 325.9999845 magnetization augmentation part 9.1560972 magnetization Broyden mixing: rms(total) = 0.28535E-03 rms(broyden)= 0.27459E-03 rms(prec ) = 0.31453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 6.7163 1.9384 1.9384 2.4023 2.4023 2.1258 2.1258 1.2536 1.2536 1.2254 1.2254 1.1825 1.1825 0.9335 0.9335 0.8854 0.7526 0.7526 0.5762 0.5762 0.7593 0.7593 0.4357 0.4357 0.4324 0.5249 0.5249 0.7316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.51845717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32602681 PAW double counting = 34974.22585718 -34304.72560131 entropy T*S EENTRO = -0.02676490 eigenvalues EBANDS = -2576.75969406 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07433275 eV energy without entropy = -444.04756785 energy(sigma->0) = -444.06541112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1269807E-04 (-0.1353917E-06) number of electron 325.9999845 magnetization augmentation part 9.1559761 magnetization Broyden mixing: rms(total) = 0.38380E-03 rms(broyden)= 0.37954E-03 rms(prec ) = 0.43143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 6.8604 2.5015 2.5015 2.3320 2.3320 1.9352 1.9352 1.2169 1.2169 1.2581 1.2581 1.1105 1.1105 0.9809 0.9809 0.8872 0.8872 0.7509 0.7509 0.7776 0.7776 0.7718 0.5762 0.5762 0.4324 0.5249 0.5249 0.4357 0.4357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.52969581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32593488 PAW double counting = 34974.42849056 -34304.92822857 entropy T*S EENTRO = -0.02672259 eigenvalues EBANDS = -2576.74842461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07434545 eV energy without entropy = -444.04762286 energy(sigma->0) = -444.06543792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7461680E-05 (-0.7146137E-07) number of electron 325.9999845 magnetization augmentation part 9.1559761 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22022.52242649 -Hartree energ DENC = -36731.54730014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32621799 PAW double counting = 34974.97531748 -34305.47525885 entropy T*S EENTRO = -0.02671820 eigenvalues EBANDS = -2576.73091188 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07435291 eV energy without entropy = 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-.703E+01 0.107E-02 0.558E-02 0.299E-03 0.166E+03 -.769E+03 -.189E+03 -.174E+03 0.779E+03 0.197E+03 0.818E+01 -.101E+02 -.874E+01 0.881E-02 0.301E-04 -.924E-02 -.198E+03 -.715E+03 0.231E+03 0.207E+03 0.716E+03 -.242E+03 -.941E+01 -.529E+00 0.101E+02 -.820E-02 0.555E-02 0.922E-02 ----------------------------------------------------------------------------------------------- -.846E+02 0.115E+02 0.538E+01 -.199E-12 0.159E-11 -.171E-12 0.846E+02 -.116E+02 -.542E+01 0.123E-02 0.644E-01 -.254E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49843 7.77103 0.68573 -0.000001 -0.005097 -0.004712 6.50112 9.75243 4.81836 -0.004183 0.001058 0.013907 0.74977 7.77061 2.09300 0.001259 -0.003279 0.002523 0.75296 9.69981 3.44657 -0.002687 0.004761 -0.009230 6.54867 13.70051 4.71808 0.015414 -0.117710 -0.090335 0.79160 13.60430 3.33794 -0.001187 -0.005314 0.005799 6.50488 11.60071 0.70850 0.001529 0.012204 -0.019604 6.47027 5.79954 4.79038 0.001435 0.001288 0.003924 0.75896 11.60404 2.09099 0.002373 -0.003029 0.014649 0.72306 5.78320 3.40492 0.003332 -0.003001 -0.004402 2.67780 16.63554 5.65038 -0.485479 0.455084 0.539618 6.49793 7.78645 6.11532 0.005926 0.000484 -0.000499 6.50709 9.70621 10.17562 -0.001772 0.003007 0.010212 0.75063 7.79236 7.51409 0.006502 -0.001607 0.012935 0.75967 9.76844 8.80184 0.000442 -0.004977 -0.022850 6.51552 13.59260 10.28957 -0.033452 -0.020512 -0.031843 0.75652 13.69461 8.90958 -0.127150 -1.042777 0.718420 6.51324 11.75019 6.09635 -0.001291 -0.011691 -0.020588 6.47027 5.78079 10.21715 0.005425 0.000311 0.002650 0.75941 11.75932 7.50588 -0.009235 -0.018297 0.033415 0.72300 5.80158 8.83276 0.004170 0.003450 -0.012390 2.66522 7.77011 0.68615 0.003343 -0.003116 -0.003758 2.67205 9.74415 4.81417 -0.000348 0.002321 0.010199 4.58214 7.76926 2.09063 -0.002913 -0.001017 0.004767 4.58838 9.69902 3.44328 -0.001599 -0.000877 -0.010343 2.71693 13.64948 4.69806 -0.004021 -0.102973 -0.118551 4.63933 13.61950 3.33961 0.017395 -0.098861 -0.024958 2.67722 11.59783 0.71553 0.006952 0.018229 -0.017323 2.63967 5.79609 4.78992 0.002441 0.000602 0.001297 4.59657 11.61046 2.09778 -0.001048 -0.012114 0.015048 4.55516 5.78134 3.40240 0.001385 0.003540 -0.000760 2.66633 7.78175 6.11560 0.000626 0.000451 -0.000387 2.67307 9.70589 10.17791 0.001103 0.003506 0.013168 4.58218 7.78933 7.51360 0.006192 0.001828 0.007748 4.59028 9.76075 8.80530 -0.001420 -0.001772 -0.010260 2.66968 13.58943 10.30142 -0.020493 -0.038449 -0.030908 4.57964 13.65832 8.92432 -0.009523 -0.016912 0.073464 2.67807 11.73091 6.10357 0.001261 -0.009705 -0.003430 2.63797 5.78024 10.21790 0.001341 -0.000844 0.003050 4.59668 11.74476 7.50290 -0.000937 0.007576 0.022959 4.55396 5.80010 8.83335 0.006169 0.002878 -0.008381 4.61415 16.68819 8.02421 -0.161224 0.098496 -0.057321 2.72491 15.00276 5.63819 0.352666 0.247757 -0.023479 0.85703 14.93041 2.30014 -0.005392 -0.004627 0.015001 2.55523 4.49986 5.86777 0.003239 0.001385 -0.000321 0.63851 4.47498 2.34142 -0.001065 -0.002927 -0.002251 2.76548 14.91024 0.49941 0.018591 0.002773 0.011019 0.86711 15.08027 8.11747 -0.411238 1.970651 -0.960947 2.55426 4.47318 0.44545 0.001657 -0.000852 0.000572 0.64014 4.51190 7.74700 0.001064 -0.004765 -0.000110 6.48707 15.07228 5.63335 -0.049126 0.129249 0.108766 4.70920 14.91589 2.27126 -0.023206 0.046977 0.062694 6.38672 4.50544 5.87068 0.000993 0.000141 -0.000942 4.47186 4.47259 2.33945 -0.000849 0.001405 0.000755 6.60560 14.92300 0.47958 0.014212 0.001789 0.003289 4.53690 15.05317 8.05068 -0.004623 0.140856 -0.079473 6.38762 4.47400 0.44514 0.000195 0.001738 0.001003 4.47082 4.51025 7.74805 0.000606 -0.003710 -0.000121 0.09148 15.02531 1.64813 -0.002403 -0.003806 -0.001036 7.14739 4.42270 6.52308 0.001592 -0.001551 -0.001131 1.39697 4.38618 1.68924 0.002175 0.000567 0.000588 2.00318 15.02590 1.15226 -0.000504 -0.003926 -0.008500 0.20105 15.80410 7.94850 0.513974 -0.815720 0.301759 7.14512 4.38846 1.09924 0.002281 -0.001426 -0.002616 1.40145 4.42546 7.09604 0.000253 -0.001608 0.001850 7.21440 15.72691 5.65050 0.049944 0.036133 -0.075523 3.92995 15.02336 1.63670 -0.013172 0.000381 -0.011986 3.31493 4.41686 6.52089 0.003806 -0.000934 -0.000955 5.22960 4.38543 1.68594 0.001684 0.000441 0.003712 5.84102 15.02382 1.13649 0.001776 0.008237 -0.015926 3.31316 4.38553 1.09742 0.000593 -0.000584 -0.000003 5.23189 4.42614 7.09634 0.001997 -0.002414 0.002303 3.49816 18.48173 6.94928 0.081156 -1.925983 -0.204851 3.59066 17.36860 6.86512 -0.024913 0.729898 0.275143 6.17267 17.04952 7.81658 0.113445 -0.040226 0.008973 2.87998 17.24102 4.19475 0.367478 -0.135781 -0.236579 4.28482 17.24456 9.48595 0.024052 -0.017019 0.012628 1.11148 16.95371 5.89342 -0.463527 -0.005260 0.031623 3.25549 20.08160 7.22148 0.078020 -0.025463 -0.077104 4.38131 19.72825 6.00174 0.136515 0.581063 -0.144746 ----------------------------------------------------------------------------------- total drift: -0.007715 -0.013129 -0.036638 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0743529097 eV energy without entropy= -444.0476347073 energy(sigma->0) = -444.06544684 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.927 0.166 1.798 6 0.709 0.928 0.151 1.788 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.629 0.957 0.485 2.071 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.723 0.923 0.060 1.707 16 0.711 0.926 0.151 1.788 17 0.705 0.942 0.192 1.839 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.726 0.919 0.055 1.700 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.922 0.168 1.794 27 0.710 0.927 0.152 1.788 28 0.726 0.941 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.711 0.926 0.152 1.789 37 0.704 0.916 0.168 1.788 38 0.725 0.922 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.950 0.480 2.058 43 1.237 2.973 0.005 4.215 44 1.247 2.935 0.009 4.191 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 4.192 48 1.238 2.966 0.009 4.212 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.946 0.010 4.199 52 1.247 2.938 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.933 0.009 4.190 56 1.235 2.975 0.005 4.215 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 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 0.139 0.005 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 67 0.136 0.006 0.000 0.143 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 0.124 0.003 0.000 0.128 74 0.959 2.232 0.007 3.198 75 1.472 3.755 0.005 5.231 76 1.474 3.752 0.006 5.232 77 1.474 3.750 0.006 5.230 78 1.471 3.761 0.005 5.236 79 1.502 3.560 0.003 5.065 80 1.504 3.555 0.003 5.061 -------------------------------------------------- tot 61.79 110.42 5.04 177.24 total amount of memory used by VASP MPI-rank0 810237. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9222. 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): 847.420 User time (sec): 845.432 System time (sec): 1.988 Elapsed time (sec): 847.460 Maximum memory used (kb): 1589864. Average memory used (kb): N/A Minor page faults: 198480 Major page faults: 0 Voluntary context switches: 8876