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 17:25:26 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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.33 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.106 0.538 0.307- 44 1.67 26 2.36 9 2.36 5 2.37 7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.194- 4 2.33 28 2.36 6 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.348 0.664 0.517- 76 1.64 78 1.69 80 1.73 43 1.73 74 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38 17 0.102 0.543 0.822- 48 1.59 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 18 2.38 38 2.39 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.357 0.542 0.433- 43 1.63 27 2.35 6 2.36 38 2.37 27 0.608 0.540 0.309- 52 1.67 26 2.35 30 2.37 5 2.38 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.62 36 2.38 16 2.38 40 2.39 38 0.351 0.466 0.561- 26 2.37 40 2.38 23 2.38 20 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.590 0.661 0.748- 75 1.60 77 1.60 56 1.65 74 1.70 43 0.367 0.595 0.516- 26 1.63 11 1.73 44 0.112 0.589 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.121 0.603 0.780- 63 1.02 17 1.59 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.868 0.592 0.535- 66 0.98 5 1.64 52 0.615 0.591 0.212- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.598 0.596 0.746- 37 1.62 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.090 0.624 0.703- 48 1.02 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.622 0.524- 51 0.98 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.752 0.659- 79 0.98 74 0.436 0.689 0.655- 42 1.70 11 1.76 75 0.786 0.679 0.718- 42 1.60 76 0.274 0.680 0.381- 11 1.64 77 0.552 0.679 0.887- 42 1.60 78 0.143 0.664 0.575- 11 1.69 79 0.436 0.791 0.658- 73 0.98 80 0.558 0.676 0.467- 11 1.73 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) 0.849329390 0.307660080 0.062873380 0.849980360 0.385142850 0.444427160 0.099232650 0.307438390 0.192695680 0.099324090 0.383434170 0.317819140 0.858271300 0.542058280 0.438512060 0.105760140 0.538353430 0.307338290 0.849827270 0.458625370 0.066113410 0.845565200 0.229724090 0.442153290 0.100296420 0.458766500 0.193651800 0.095362120 0.228997170 0.313760100 0.347733880 0.663664350 0.517467750 0.849691450 0.307988720 0.565013370 0.849704420 0.384205400 0.938904340 0.099585190 0.309132930 0.694178070 0.100317900 0.387684610 0.812841700 0.851038950 0.537209790 0.950769440 0.101660490 0.543310250 0.822239850 0.850831660 0.464033750 0.561321850 0.845570260 0.229004900 0.942602400 0.100412950 0.466577820 0.691587760 0.095723970 0.230093630 0.814980410 0.349213980 0.307718920 0.062892210 0.349364790 0.385990430 0.444281830 0.599279770 0.307792870 0.192578560 0.600006990 0.383682120 0.318444900 0.356960850 0.541821140 0.432920020 0.607650110 0.539617000 0.308872050 0.352090550 0.458579880 0.068009250 0.345394280 0.229604690 0.441931680 0.602273660 0.459616160 0.196040670 0.595551070 0.229382590 0.313868010 0.349044580 0.308200720 0.564538090 0.350352520 0.384455880 0.939591990 0.599214440 0.308447140 0.693556460 0.599763610 0.386435160 0.812650020 0.351329390 0.536843600 0.952548790 0.599761680 0.540762230 0.821295740 0.350741910 0.465711910 0.560801370 0.345772280 0.228987020 0.942711140 0.600491430 0.464714650 0.691479160 0.595580240 0.229720450 0.814703020 0.590372030 0.661167570 0.748176190 0.367033780 0.595416840 0.515674400 0.112258100 0.589356820 0.209126520 0.334648390 0.178185440 0.540614640 0.084303290 0.177296420 0.215945160 0.364226270 0.588899210 0.046811550 0.121041360 0.603326080 0.780343240 0.334489710 0.177512300 0.041072370 0.084605190 0.179521440 0.714030260 0.868441460 0.591668390 0.535307450 0.615092930 0.591083200 0.211990740 0.834385790 0.178373820 0.540935810 0.584694280 0.177754690 0.215869950 0.861093790 0.589681670 0.044411770 0.597827270 0.596199590 0.746095250 0.834576510 0.177515680 0.040905620 0.584504330 0.178903730 0.714449400 0.011998290 0.593888330 0.149570700 0.933532250 0.175139720 0.601188950 0.183264410 0.173737440 0.155804110 0.263723300 0.594027660 0.106099490 0.090279110 0.624299110 0.703483900 0.933516780 0.173881310 0.101048250 0.184145320 0.175736230 0.654258800 0.945516720 0.622430390 0.524415410 0.514117560 0.594862540 0.152711660 0.433734950 0.174690420 0.600796340 0.683634330 0.174152100 0.155730470 0.762020350 0.594583840 0.105156140 0.433455890 0.174000080 0.101227830 0.683810470 0.175381710 0.654403910 0.436128370 0.752425210 0.658542940 0.436094140 0.688821600 0.655438150 0.785575200 0.679387240 0.718257650 0.273529160 0.680270060 0.381414990 0.552105250 0.678893790 0.887315790 0.142737660 0.664213880 0.575151330 0.436036910 0.790947960 0.658469590 0.558433670 0.675609770 0.467038410 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) 0.84932939 0.30766008 0.06287338 0.84998036 0.38514285 0.44442716 0.09923265 0.30743839 0.19269568 0.09932409 0.38343417 0.31781914 0.85827130 0.54205828 0.43851206 0.10576014 0.53835343 0.30733829 0.84982727 0.45862537 0.06611341 0.84556520 0.22972409 0.44215329 0.10029642 0.45876650 0.19365180 0.09536212 0.22899717 0.31376010 0.34773388 0.66366435 0.51746775 0.84969145 0.30798872 0.56501337 0.84970442 0.38420540 0.93890434 0.09958519 0.30913293 0.69417807 0.10031790 0.38768461 0.81284170 0.85103895 0.53720979 0.95076944 0.10166049 0.54331025 0.82223985 0.85083166 0.46403375 0.56132185 0.84557026 0.22900490 0.94260240 0.10041295 0.46657782 0.69158776 0.09572397 0.23009363 0.81498041 0.34921398 0.30771892 0.06289221 0.34936479 0.38599043 0.44428183 0.59927977 0.30779287 0.19257856 0.60000699 0.38368212 0.31844490 0.35696085 0.54182114 0.43292002 0.60765011 0.53961700 0.30887205 0.35209055 0.45857988 0.06800925 0.34539428 0.22960469 0.44193168 0.60227366 0.45961616 0.19604067 0.59555107 0.22938259 0.31386801 0.34904458 0.30820072 0.56453809 0.35035252 0.38445588 0.93959199 0.59921444 0.30844714 0.69355646 0.59976361 0.38643516 0.81265002 0.35132939 0.53684360 0.95254879 0.59976168 0.54076223 0.82129574 0.35074191 0.46571191 0.56080137 0.34577228 0.22898702 0.94271114 0.60049143 0.46471465 0.69147916 0.59558024 0.22972045 0.81470302 0.59037203 0.66116757 0.74817619 0.36703378 0.59541684 0.51567440 0.11225810 0.58935682 0.20912652 0.33464839 0.17818544 0.54061464 0.08430329 0.17729642 0.21594516 0.36422627 0.58889921 0.04681155 0.12104136 0.60332608 0.78034324 0.33448971 0.17751230 0.04107237 0.08460519 0.17952144 0.71403026 0.86844146 0.59166839 0.53530745 0.61509293 0.59108320 0.21199074 0.83438579 0.17837382 0.54093581 0.58469428 0.17775469 0.21586995 0.86109379 0.58968167 0.04441177 0.59782727 0.59619959 0.74609525 0.83457651 0.17751568 0.04090562 0.58450433 0.17890373 0.71444940 0.01199829 0.59388833 0.14957070 0.93353225 0.17513972 0.60118895 0.18326441 0.17373744 0.15580411 0.26372330 0.59402766 0.10609949 0.09027911 0.62429911 0.70348390 0.93351678 0.17388131 0.10104825 0.18414532 0.17573623 0.65425880 0.94551672 0.62243039 0.52441541 0.51411756 0.59486254 0.15271166 0.43373495 0.17469042 0.60079634 0.68363433 0.17415210 0.15573047 0.76202035 0.59458384 0.10515614 0.43345589 0.17400008 0.10122783 0.68381047 0.17538171 0.65440391 0.43612837 0.75242521 0.65854294 0.43609414 0.68882160 0.65543815 0.78557520 0.67938724 0.71825765 0.27352916 0.68027006 0.38141499 0.55210525 0.67889379 0.88731579 0.14273766 0.66421388 0.57515133 0.43603691 0.79094796 0.65846959 0.55843367 0.67560977 0.46703841 position of ions in cartesian coordinates (Angst): 6.50849605 7.79186072 0.68137517 6.51348450 9.75420485 4.81637268 0.76042972 7.78624615 2.08829319 0.76113043 9.71093048 3.44428865 6.57701880 13.72827641 4.75226921 0.81045053 13.63444664 3.33070496 6.51231135 11.61523785 0.71648821 6.47965068 5.81803825 4.79173016 0.76858150 11.61881213 2.09865491 0.73076946 5.79962813 3.40029978 2.66471950 16.80809606 5.60793255 6.51127055 7.80018392 6.12319679 6.51136994 9.73046280 10.17515045 0.76313127 7.82916241 7.52298823 0.76874610 9.81857797 8.80897684 6.52159658 13.60548258 10.30373562 0.77903450 13.75998405 8.91082704 6.52000809 11.75221156 6.08319083 6.47968946 5.79982390 10.21522729 0.76947448 11.81664318 7.49491637 0.73354235 5.82739729 8.83215460 2.67606165 7.79335091 0.68157923 2.67721732 9.77567083 4.81479770 4.59234081 7.79522378 2.08702393 4.59791357 9.71721011 3.45107018 2.73542669 13.72227056 4.69166682 4.65648356 13.66644807 3.34732671 2.69810509 11.61408576 0.73703392 2.64679091 5.81501430 4.78932852 4.61528328 11.64033079 2.12454371 4.56376740 5.80938935 3.40146923 2.67476352 7.80555307 6.11804606 2.68478640 9.73680651 10.18260269 4.59184018 7.81179396 7.51625168 4.59604852 9.78693415 8.80689956 2.69227225 13.59620838 10.32301890 4.59603373 13.69545239 8.90059547 2.68777033 11.79471298 6.07755026 2.64968756 5.79937107 10.21640573 4.60162588 11.76945617 7.49373944 4.56399094 5.81794606 8.82914845 4.52407990 16.74486211 8.10817990 2.81261656 15.07964597 5.58849755 0.86024505 14.92616869 2.26635847 2.56444408 4.51276009 5.85878141 0.64602454 4.49024459 2.34025384 2.79110233 14.91457917 0.50730894 0.92755205 15.27995697 8.45678258 2.56322810 4.49571201 0.44511195 0.64833803 4.54659589 7.73813158 6.65495375 14.98471198 5.80126602 4.71351863 14.96989134 2.29739877 6.39398175 4.51753104 5.86226202 4.48057074 4.50185083 2.33943877 6.59864782 14.93439591 0.48130190 4.58121015 15.09947006 8.08562821 6.39544325 4.49579761 0.44330484 4.47911513 4.53095165 7.74267390 0.09194410 15.04093462 1.62093656 7.15375098 4.43562358 6.51524096 1.40437350 4.40010915 1.68848965 2.02093802 15.04446332 1.14982776 0.69181785 15.81112412 7.62383793 7.15363244 4.40375283 1.09508616 1.41112400 4.45073091 7.09037272 7.24558918 15.76379654 5.68322615 3.93973427 15.06560766 1.65497596 3.32375430 4.42424452 6.51098614 5.23875823 4.41061092 1.68769159 5.83943814 15.05854925 1.13960443 3.32161583 4.40676083 1.09703231 5.24010801 4.44175226 7.09194532 3.34209531 19.05607135 7.13680106 3.34183300 17.44523361 7.10315365 6.01994132 17.20629712 7.78394490 2.09608131 17.22865559 4.13349341 4.23083774 17.19379990 9.61607192 1.09381296 16.82201357 6.23306450 3.34139445 20.03170622 7.13600615 4.27933306 17.11062816 5.06141668 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2354 Maximum index for augmentation-charges 4212 (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) : 0.2094206E+04 (-0.1161126E+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 = 23788.44708514 -Hartree energ DENC = -37964.47569509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06223074 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00487944 eigenvalues EBANDS = -539.92012481 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2094.20572831 eV energy without entropy = 2094.20084886 energy(sigma->0) = 2094.20410183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2237350E+04 (-0.2146676E+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 = 23788.44708514 -Hartree energ DENC = -37964.47569509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06223074 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01312808 eigenvalues EBANDS = -2777.27792855 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -143.14382679 eV energy without entropy = -143.15695488 energy(sigma->0) = -143.14820282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.3227728E+03 (-0.3194706E+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 = 23788.44708514 -Hartree energ DENC = -37964.47569509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06223074 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02043234 eigenvalues EBANDS = -3100.01718422 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.91664289 eV energy without entropy = -465.89621055 energy(sigma->0) = -465.90983211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1288045E+02 (-0.1282953E+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 = 23788.44708514 -Hartree energ DENC = -37964.47569509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06223074 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02257711 eigenvalues EBANDS = -3112.89549049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.79709393 eV energy without entropy = -478.77451682 energy(sigma->0) = -478.78956823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4507127E+00 (-0.4505135E+00) number of electron 325.9999954 magnetization augmentation part 12.2107549 magnetization Broyden mixing: rms(total) = 0.42719E+01 rms(broyden)= 0.42685E+01 rms(prec ) = 0.44584E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -37964.47569509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06223074 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02263771 eigenvalues EBANDS = -3113.34614260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.24780663 eV energy without entropy = -479.22516893 energy(sigma->0) = -479.24026073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3174091E+02 (-0.1443104E+02) number of electron 325.9999957 magnetization augmentation part 9.4323657 magnetization Broyden mixing: rms(total) = 0.27061E+01 rms(broyden)= 0.27042E+01 rms(prec ) = 0.27655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38371.05367677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.36931637 PAW double counting = 19894.53146652 -19225.57883351 entropy T*S EENTRO = 0.01591405 eigenvalues EBANDS = -2695.12004077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.50689477 eV energy without entropy = -447.52280882 energy(sigma->0) = -447.51219945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.7235467E+00 (-0.5914391E+01) number of electron 325.9999960 magnetization augmentation part 9.1101484 magnetization Broyden mixing: rms(total) = 0.13633E+01 rms(broyden)= 0.13615E+01 rms(prec ) = 0.14321E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9949 1.1942 0.7955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38423.53278756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36830355 PAW double counting = 26837.82510627 -26168.88788315 entropy T*S EENTRO = -0.01442430 eigenvalues EBANDS = -2647.31771558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.23044143 eV energy without entropy = -448.21601713 energy(sigma->0) = -448.22563333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1481171E+01 (-0.8433018E+00) number of electron 325.9999959 magnetization augmentation part 9.0095173 magnetization Broyden mixing: rms(total) = 0.99638E+00 rms(broyden)= 0.99384E+00 rms(prec ) = 0.10755E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 1.2802 1.2802 0.4972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38430.22446756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.93094171 PAW double counting = 30767.15076180 -30097.83213254 entropy T*S EENTRO = 0.00480030 eigenvalues EBANDS = -2642.10813322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.74927018 eV energy without entropy = -446.75407048 energy(sigma->0) = -446.75087028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.3930354E+00 (-0.1451050E+01) number of electron 325.9999960 magnetization augmentation part 9.4198612 magnetization Broyden mixing: rms(total) = 0.55886E+00 rms(broyden)= 0.55453E+00 rms(prec ) = 0.64602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1389 2.2195 0.9607 0.9607 0.4147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38446.46999612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.21503916 PAW double counting = 32801.00343075 -32131.48748969 entropy T*S EENTRO = -0.01351576 eigenvalues EBANDS = -2626.93266250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.35623480 eV energy without entropy = -446.34271905 energy(sigma->0) = -446.35172955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.4441413E+00 (-0.8981004E-01) number of electron 325.9999962 magnetization augmentation part 9.1032565 magnetization Broyden mixing: rms(total) = 0.56556E+00 rms(broyden)= 0.56154E+00 rms(prec ) = 0.63752E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0851 2.2831 1.0441 1.0441 0.7029 0.3513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38477.44796364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29803854 PAW double counting = 34911.90833967 -34242.62996289 entropy T*S EENTRO = -0.01043713 eigenvalues EBANDS = -2598.35906744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91209354 eV energy without entropy = -445.90165641 energy(sigma->0) = -445.90861450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.2086153E+00 (-0.3492327E+00) number of electron 325.9999960 magnetization augmentation part 9.3064670 magnetization Broyden mixing: rms(total) = 0.35518E+00 rms(broyden)= 0.35044E+00 rms(prec ) = 0.40934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 2.3228 1.2749 0.9480 0.9480 0.5257 0.3156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38482.87830911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61340432 PAW double counting = 34966.60250800 -34297.23646930 entropy T*S EENTRO = -0.04125399 eigenvalues EBANDS = -2593.09231747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70347821 eV energy without entropy = -445.66222422 energy(sigma->0) = -445.68972688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.3875929E-01 (-0.1263685E+00) number of electron 325.9999961 magnetization augmentation part 9.1521950 magnetization Broyden mixing: rms(total) = 0.22303E+00 rms(broyden)= 0.22037E+00 rms(prec ) = 0.24863E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0529 2.2601 1.6170 0.9612 0.8478 0.8478 0.5313 0.3054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38481.34133481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78463917 PAW double counting = 34954.10471482 -34284.71622571 entropy T*S EENTRO = -0.05133190 eigenvalues EBANDS = -2594.77413983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66471892 eV energy without entropy = -445.61338703 energy(sigma->0) = -445.64760829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1726439E-01 (-0.7449633E-01) number of electron 325.9999961 magnetization augmentation part 9.2879899 magnetization Broyden mixing: rms(total) = 0.25913E+00 rms(broyden)= 0.25737E+00 rms(prec ) = 0.29905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 2.3333 2.3333 0.8828 0.8828 0.8623 0.8623 0.4592 0.2930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38481.08571984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71360048 PAW double counting = 34797.72516482 -34128.25179715 entropy T*S EENTRO = -0.06226349 eigenvalues EBANDS = -2595.04992748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68198332 eV energy without entropy = -445.61971983 energy(sigma->0) = -445.66122882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3724512E-01 (-0.2750228E-01) number of electron 325.9999961 magnetization augmentation part 9.2079721 magnetization Broyden mixing: rms(total) = 0.45080E-01 rms(broyden)= 0.41094E-01 rms(prec ) = 0.46667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1624 2.6976 2.5037 0.8519 0.8519 1.0089 0.9060 0.9060 0.4450 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38480.57143912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79925546 PAW double counting = 34693.87387567 -34024.37945280 entropy T*S EENTRO = -0.07447401 eigenvalues EBANDS = -2595.62146274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.64473820 eV energy without entropy = -445.57026419 energy(sigma->0) = -445.61991353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.8879770E-02 (-0.1825519E-02) number of electron 325.9999961 magnetization augmentation part 9.2069665 magnetization Broyden mixing: rms(total) = 0.65792E-01 rms(broyden)= 0.65531E-01 rms(prec ) = 0.75033E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1201 2.7209 2.4993 1.1462 0.8963 0.8963 0.8106 0.8106 0.6723 0.4563 0.2919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38480.11140121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82864592 PAW double counting = 34624.25322969 -33954.72786069 entropy T*S EENTRO = -0.07253582 eigenvalues EBANDS = -2596.15265519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65361797 eV energy without entropy = -445.58108215 energy(sigma->0) = -445.62943936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1673131E-02 (-0.9072060E-03) number of electron 325.9999961 magnetization augmentation part 9.2222497 magnetization Broyden mixing: rms(total) = 0.16408E-01 rms(broyden)= 0.16135E-01 rms(prec ) = 0.19199E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 2.8901 2.4268 1.2360 0.9872 0.9872 0.8924 0.7527 0.7527 0.2918 0.4484 0.5583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38480.47892687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84957040 PAW double counting = 34618.11138291 -33948.58654276 entropy T*S EENTRO = -0.07620717 eigenvalues EBANDS = -2595.80018069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65194484 eV energy without entropy = -445.57573767 energy(sigma->0) = -445.62654245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1832760E-02 (-0.1931446E-03) number of electron 325.9999961 magnetization augmentation part 9.2251681 magnetization Broyden mixing: rms(total) = 0.11261E-01 rms(broyden)= 0.11046E-01 rms(prec ) = 0.14212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 2.9676 2.2154 2.2154 0.8934 0.8934 0.9148 0.9148 0.7689 0.7689 0.6051 0.4516 0.2918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38480.81535108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87903450 PAW double counting = 34619.08435555 -33949.56466911 entropy T*S EENTRO = -0.07740917 eigenvalues EBANDS = -2595.48869762 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65377760 eV energy without entropy = -445.57636843 energy(sigma->0) = -445.62797454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2606868E-02 (-0.5017099E-04) number of electron 325.9999961 magnetization augmentation part 9.2212609 magnetization Broyden mixing: rms(total) = 0.40305E-02 rms(broyden)= 0.40026E-02 rms(prec ) = 0.62935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2040 3.1089 2.5518 2.2598 0.9533 0.9533 1.1178 1.0162 0.7739 0.7739 0.7940 0.2918 0.4512 0.6061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38480.81822046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89712768 PAW double counting = 34624.10711143 -33954.59571542 entropy T*S EENTRO = -0.07706311 eigenvalues EBANDS = -2595.49858393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65638447 eV energy without entropy = -445.57932135 energy(sigma->0) = -445.63069676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2267852E-02 (-0.7281246E-04) number of electron 325.9999961 magnetization augmentation part 9.2275060 magnetization Broyden mixing: rms(total) = 0.18350E-01 rms(broyden)= 0.18292E-01 rms(prec ) = 0.21520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2019 3.2522 2.4203 2.4203 1.1683 1.1683 0.9460 0.9460 0.7890 0.7890 0.2918 0.8399 0.4512 0.7371 0.6067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38480.39880056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88308604 PAW double counting = 34611.59874586 -33942.08602654 entropy T*S EENTRO = -0.07783746 eigenvalues EBANDS = -2595.90677901 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65865232 eV energy without entropy = -445.58081486 energy(sigma->0) = -445.63270650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1133486E-02 (-0.9641583E-04) number of electron 325.9999961 magnetization augmentation part 9.2186689 magnetization Broyden mixing: rms(total) = 0.15247E-01 rms(broyden)= 0.15048E-01 rms(prec ) = 0.17342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2534 3.8465 2.3017 2.3017 1.9907 0.9406 0.9406 1.0471 1.0471 0.7767 0.7767 0.2918 0.8048 0.4508 0.6421 0.6421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38480.25914616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88888391 PAW double counting = 34615.99243901 -33946.48109727 entropy T*S EENTRO = -0.07612924 eigenvalues EBANDS = -2596.05369540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65978580 eV energy without entropy = -445.58365657 energy(sigma->0) = -445.63440939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1330125E-02 (-0.3719756E-04) number of electron 325.9999961 magnetization augmentation part 9.2220927 magnetization Broyden mixing: rms(total) = 0.49944E-02 rms(broyden)= 0.49807E-02 rms(prec ) = 0.56625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 4.3510 2.9306 2.3917 1.7549 1.2029 1.2029 0.9686 0.9686 0.7856 0.7856 0.8159 0.8159 0.2918 0.4508 0.5848 0.5848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.95311406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88221330 PAW double counting = 34614.19144152 -33944.67585288 entropy T*S EENTRO = -0.07665709 eigenvalues EBANDS = -2596.35810606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66111593 eV energy without entropy = -445.58445884 energy(sigma->0) = -445.63556357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5514345E-03 (-0.2544497E-04) number of electron 325.9999961 magnetization augmentation part 9.2255464 magnetization Broyden mixing: rms(total) = 0.78051E-02 rms(broyden)= 0.77388E-02 rms(prec ) = 0.88798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 5.2585 3.1157 2.4738 1.6545 1.6545 0.9136 0.9136 1.0048 0.9578 0.9578 0.7605 0.7605 0.2918 0.4509 0.6299 0.6299 0.5677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.94018933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88411876 PAW double counting = 34619.03681254 -33949.52172860 entropy T*S EENTRO = -0.07728420 eigenvalues EBANDS = -2596.37235588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66166736 eV energy without entropy = -445.58438317 energy(sigma->0) = -445.63590597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2143199E-03 (-0.7517760E-05) number of electron 325.9999961 magnetization augmentation part 9.2237347 magnetization Broyden mixing: rms(total) = 0.46826E-02 rms(broyden)= 0.46816E-02 rms(prec ) = 0.52646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 6.5076 3.0581 2.3526 2.1059 1.3603 1.0223 1.0223 0.9028 0.9028 0.2918 0.7662 0.7662 0.9426 0.8352 0.8352 0.4508 0.6071 0.6071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.95680257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88828299 PAW double counting = 34622.45309557 -33952.94034215 entropy T*S EENTRO = -0.07715853 eigenvalues EBANDS = -2596.35791634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66188168 eV energy without entropy = -445.58472315 energy(sigma->0) = -445.63616217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.1153011E-03 (-0.4550142E-05) number of electron 325.9999961 magnetization augmentation part 9.2233697 magnetization Broyden mixing: rms(total) = 0.20108E-02 rms(broyden)= 0.20001E-02 rms(prec ) = 0.22688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 6.7094 3.0893 2.2582 2.2582 1.5562 1.0104 1.0104 1.0239 1.0239 0.9152 0.9152 0.2918 0.7579 0.7579 0.7594 0.7594 0.4509 0.5989 0.5989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.83815488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88312364 PAW double counting = 34619.44399491 -33949.92975748 entropy T*S EENTRO = -0.07704561 eigenvalues EBANDS = -2596.47311691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66199699 eV energy without entropy = -445.58495138 energy(sigma->0) = -445.63631512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.6917590E-04 (-0.2437284E-05) number of electron 325.9999961 magnetization augmentation part 9.2225112 magnetization Broyden mixing: rms(total) = 0.18462E-02 rms(broyden)= 0.18162E-02 rms(prec ) = 0.21062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 6.9890 2.8691 2.4303 2.4303 1.4911 0.9980 0.9980 1.0595 1.0595 0.9345 0.9345 0.2918 0.9714 0.7716 0.7716 0.4509 0.7299 0.7299 0.6138 0.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.81274960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88335185 PAW double counting = 34618.87708604 -33949.36324438 entropy T*S EENTRO = -0.07684838 eigenvalues EBANDS = -2596.49862105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66206616 eV energy without entropy = -445.58521779 energy(sigma->0) = -445.63645004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4261807E-04 (-0.4062390E-06) number of electron 325.9999961 magnetization augmentation part 9.2226845 magnetization Broyden mixing: rms(total) = 0.11618E-02 rms(broyden)= 0.11617E-02 rms(prec ) = 0.13366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4472 7.3066 3.0723 2.6358 2.4661 1.5888 1.5888 1.0116 1.0116 0.9139 0.9139 0.2918 0.9820 0.9820 0.7632 0.7632 0.9178 0.4509 0.7602 0.7602 0.6056 0.6056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.79584883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88332991 PAW double counting = 34618.58266895 -33949.06856306 entropy T*S EENTRO = -0.07687980 eigenvalues EBANDS = -2596.51577529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66210878 eV energy without entropy = -445.58522898 energy(sigma->0) = -445.63648218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5198240E-04 (-0.3346347E-06) number of electron 325.9999961 magnetization augmentation part 9.2227056 magnetization Broyden mixing: rms(total) = 0.11153E-02 rms(broyden)= 0.11152E-02 rms(prec ) = 0.12843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4942 7.6044 3.0508 3.0508 2.5007 1.9350 1.6377 1.3677 1.0582 1.0582 0.2918 0.9237 0.9237 0.9436 0.9436 0.7637 0.7637 0.4509 0.8451 0.7718 0.7718 0.6074 0.6074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.76906669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88318047 PAW double counting = 34619.18041839 -33949.66615798 entropy T*S EENTRO = -0.07687628 eigenvalues EBANDS = -2596.54261802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66216076 eV energy without entropy = -445.58528448 energy(sigma->0) = -445.63653533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2464402E-04 (-0.3213276E-06) number of electron 325.9999961 magnetization augmentation part 9.2230822 magnetization Broyden mixing: rms(total) = 0.39328E-03 rms(broyden)= 0.37400E-03 rms(prec ) = 0.43057E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 7.6771 3.5925 2.9905 2.4351 1.8425 1.8425 1.0825 1.0825 1.0154 1.0154 0.9023 0.9023 1.0198 1.0198 0.2918 0.7647 0.7647 0.4509 0.7666 0.7666 0.7371 0.6087 0.6087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.75525964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88315810 PAW double counting = 34619.02452382 -33949.51037542 entropy T*S EENTRO = -0.07696015 eigenvalues EBANDS = -2596.55623146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66218541 eV energy without entropy = -445.58522525 energy(sigma->0) = -445.63653202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5751153E-05 (-0.9055582E-07) number of electron 325.9999961 magnetization augmentation part 9.2230822 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23788.44708514 -Hartree energ DENC = -38479.74606821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88298904 PAW double counting = 34619.01067601 -33949.49658460 entropy T*S EENTRO = -0.07695953 eigenvalues EBANDS = -2596.56520322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66219116 eV energy without entropy = -445.58523163 energy(sigma->0) = -445.63653798 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.8948 2 -89.9023 3 -89.8868 4 -89.8694 5 -90.0492 6 -90.0429 7 -89.7544 8 -90.2359 9 -89.7568 10 -90.2278 11 -90.0157 12 -89.8567 13 -89.8923 14 -89.8792 15 -89.9745 16 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-.740E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50850 7.79186 0.68138 0.008153 -0.006994 -0.018728 6.51348 9.75420 4.81637 -0.011671 0.004426 0.009058 0.76043 7.78625 2.08829 0.011585 -0.003343 0.021426 0.76113 9.71093 3.44429 0.025625 0.004251 0.012753 6.57702 13.72828 4.75227 0.049570 -0.148832 -0.065385 0.81045 13.63445 3.33070 -0.125364 -0.064698 -0.155415 6.51231 11.61524 0.71649 0.011913 0.002697 -0.016307 6.47965 5.81804 4.79173 0.000155 0.013064 0.012283 0.76858 11.61881 2.09865 -0.013354 0.044090 0.056398 0.73077 5.79963 3.40030 0.005228 0.008131 -0.003843 2.66472 16.80810 5.60793 1.275949 -0.883406 -0.385827 6.51127 7.80018 6.12320 0.002534 -0.005087 -0.016682 6.51137 9.73046 10.17515 0.022330 0.008953 -0.005891 0.76313 7.82916 7.52299 0.012796 0.018807 0.025351 0.76875 9.81858 8.80898 0.005319 0.012389 -0.045566 6.52160 13.60548 10.30374 0.003188 0.007896 0.059757 0.77903 13.75998 8.91083 -0.058532 -0.962894 0.292862 6.52001 11.75221 6.08319 0.000615 0.039264 -0.021252 6.47969 5.79982 10.21523 0.004688 0.014006 0.006432 0.76947 11.81664 7.49492 0.019859 0.057449 0.017291 0.73354 5.82740 8.83215 0.006663 0.027767 -0.018873 2.67606 7.79335 0.68158 -0.000367 -0.015242 -0.024774 2.67722 9.77567 4.81480 0.011828 0.005365 0.056135 4.59234 7.79522 2.08702 -0.006320 0.005904 0.029249 4.59791 9.71721 3.45107 -0.016237 0.019594 0.004593 2.73543 13.72227 4.69167 0.003768 0.538408 0.412668 4.65648 13.66645 3.34733 0.165275 -0.000591 -0.095998 2.69811 11.61409 0.73703 0.011143 -0.008126 -0.031170 2.64679 5.81501 4.78933 0.002207 0.038911 0.025099 4.61528 11.64033 2.12454 0.052320 0.012143 -0.013096 4.56377 5.80939 3.40147 -0.000719 0.001952 -0.002373 2.67476 7.80555 6.11805 0.001633 0.028611 -0.048202 2.68479 9.73681 10.18260 -0.013595 -0.026503 0.008368 4.59184 7.81179 7.51625 -0.010336 0.000334 0.012734 4.59605 9.78693 8.80690 -0.004318 0.020352 -0.036430 2.69227 13.59621 10.32302 0.038350 -0.062536 0.071908 4.59603 13.69545 8.90060 -0.017154 -0.190523 0.062614 2.68777 11.79471 6.07755 -0.018423 -0.195904 0.021986 2.64969 5.79937 10.21641 -0.000089 0.020854 0.010137 4.60163 11.76946 7.49374 -0.007020 0.030664 0.020259 4.56399 5.81795 8.82915 0.000569 0.009684 -0.011689 4.52408 16.74486 8.10818 -0.207141 0.479576 -0.100619 2.81262 15.07965 5.58850 -0.362177 0.267857 -0.020711 0.86025 14.92617 2.26636 0.009563 0.042267 -0.023204 2.56444 4.51276 5.85878 0.000896 0.011293 0.002589 0.64602 4.49024 2.34025 -0.002213 -0.008680 -0.002990 2.79110 14.91458 0.50731 0.003238 0.015009 0.011398 0.92755 15.27996 8.45678 -0.227650 1.510686 -1.413723 2.56323 4.49571 0.44511 -0.001990 -0.014825 0.006296 0.64834 4.54660 7.73813 0.001703 -0.005652 -0.003160 6.65495 14.98471 5.80127 0.108381 0.106380 0.147470 4.71352 14.96989 2.29740 0.030210 -0.034598 -0.054959 6.39398 4.51753 5.86226 0.000113 -0.010988 0.003554 4.48057 4.50185 2.33944 -0.002922 -0.015796 -0.006180 6.59865 14.93440 0.48130 -0.021103 0.016511 0.019096 4.58121 15.09947 8.08563 -0.089052 0.024950 -0.072095 6.39544 4.49580 0.44330 -0.004277 -0.016936 0.006213 4.47912 4.53095 7.74267 0.002671 -0.011827 -0.003874 0.09194 15.04093 1.62094 -0.005652 -0.027285 0.013236 7.15375 4.43562 6.51524 0.000061 -0.001977 -0.002220 1.40437 4.40011 1.68849 0.002736 -0.000578 -0.000506 2.02094 15.04446 1.14983 -0.025347 0.018266 0.029511 0.69182 15.81112 7.62384 0.438936 -0.544073 0.935837 7.15363 4.40375 1.09509 0.004272 -0.001793 0.000937 1.41112 4.45073 7.09037 -0.000530 0.004190 0.002129 7.24559 15.76380 5.68323 -0.111105 0.022963 -0.075719 3.93973 15.06561 1.65498 0.002247 0.032700 -0.003601 3.32375 4.42424 6.51099 0.000448 0.007833 -0.003971 5.23876 4.41061 1.68769 0.003572 -0.003541 -0.003363 5.83944 15.05855 1.13960 -0.008001 0.004624 0.010288 3.32162 4.40676 1.09703 0.004366 -0.002464 0.001785 5.24011 4.44175 7.09195 0.002880 -0.002405 0.000723 3.34210 19.05607 7.13680 -0.051067 -0.097593 0.070926 3.34183 17.44523 7.10315 0.044320 -0.217996 -0.264748 6.01994 17.20630 7.78394 -0.077278 0.046500 -0.029329 2.09608 17.22866 4.13349 -0.020043 0.118450 0.395417 4.23084 17.19380 9.61607 0.034348 -0.130347 0.010272 1.09381 16.82201 6.23306 -0.523355 -0.145992 0.166644 3.34139 20.03171 7.13601 0.003344 0.295060 -0.004965 4.27933 17.11063 5.06142 -0.407167 -0.151056 0.023759 ----------------------------------------------------------------------------------- total drift: 0.051763 -0.009471 0.089146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6621911568 eV energy without entropy= -445.5852316250 energy(sigma->0) = -445.63653798 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.063 1.720 5 0.706 0.919 0.170 1.795 6 0.713 0.919 0.154 1.786 7 0.727 0.940 0.059 1.726 8 0.707 0.915 0.148 1.769 9 0.727 0.937 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.589 0.870 0.445 1.904 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.726 0.921 0.056 1.703 15 0.724 0.917 0.059 1.700 16 0.717 0.912 0.153 1.782 17 0.709 0.924 0.194 1.827 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.909 0.054 1.689 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.724 0.922 0.060 1.706 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.925 0.181 1.811 27 0.714 0.916 0.154 1.784 28 0.727 0.941 0.059 1.727 29 0.706 0.913 0.148 1.768 30 0.727 0.935 0.059 1.721 31 0.707 0.916 0.149 1.771 32 0.725 0.923 0.057 1.705 33 0.723 0.932 0.062 1.717 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.716 0.915 0.154 1.785 37 0.707 0.912 0.177 1.796 38 0.727 0.915 0.055 1.697 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.628 0.949 0.479 2.056 43 1.240 2.942 0.005 4.187 44 1.247 2.939 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.952 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.946 0.010 4.199 52 1.248 2.936 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.193 56 1.238 2.974 0.005 4.217 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 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 0.136 0.006 0.000 0.142 63 0.131 0.005 0.000 0.137 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.140 74 1.015 2.047 0.006 3.068 75 1.474 3.749 0.006 5.229 76 1.474 3.746 0.005 5.224 77 1.474 3.748 0.006 5.228 78 1.471 3.752 0.004 5.227 79 1.471 3.745 0.007 5.223 80 1.479 3.706 0.004 5.189 -------------------------------------------------- tot 61.80 110.32 5.03 177.15 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 786.629 User time (sec): 784.934 System time (sec): 1.696 Elapsed time (sec): 786.717 Maximum memory used (kb): 1580024. Average memory used (kb): N/A Minor page faults: 176474 Major page faults: 0 Voluntary context switches: 8204