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 09:26:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.849 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.347 0.657 0.524- 78 1.61 76 1.62 43 1.64 74 1.67 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.308 0.694- 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 0.851 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.38 17 0.099 0.540 0.823- 48 1.59 16 2.35 36 2.37 20 2.38 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 18 2.37 15 2.38 38 2.38 17 2.38 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 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 23 2.36 24 2.36 26 0.354 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.600 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38 38 0.350 0.463 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.740- 77 1.60 75 1.61 56 1.65 74 1.68 43 0.351 0.592 0.522- 11 1.64 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.118 0.596 0.755- 63 1.05 17 1.59 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.851 0.595 0.523- 66 0.98 5 1.65 52 0.615 0.589 0.209- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.034 0.626 0.728- 48 1.05 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.524- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.454 0.732 0.642- 74 1.17 74 0.466 0.686 0.635- 73 1.17 11 1.67 42 1.68 75 0.803 0.674 0.721- 42 1.61 76 0.362 0.681 0.387- 11 1.62 77 0.556 0.681 0.876- 42 1.60 78 0.143 0.668 0.551- 11 1.61 79 0.427 0.792 0.665- 80 0.568 0.762 0.538- 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) 0.848257730 0.307026970 0.063081500 0.848665330 0.385123300 0.444572480 0.098111130 0.306962100 0.193033300 0.098492540 0.383099240 0.317943120 0.855579760 0.541212380 0.435893840 0.103254470 0.537246910 0.307419030 0.848521260 0.458251330 0.065549680 0.844608330 0.229166040 0.442104890 0.099073780 0.458263160 0.192805490 0.094566210 0.228495920 0.314047760 0.346887400 0.656929200 0.524267810 0.848330330 0.307594990 0.564390600 0.849171280 0.383506540 0.938963050 0.098265290 0.308008840 0.693640730 0.099389880 0.386135300 0.812325860 0.850648240 0.536846110 0.949759380 0.099173140 0.540423230 0.822837270 0.850191830 0.464031600 0.562097660 0.844599010 0.228420040 0.942774850 0.099446310 0.464673590 0.692295450 0.094642050 0.229308770 0.814971320 0.348093920 0.307005180 0.063146450 0.348966150 0.384729560 0.444108860 0.598231930 0.307016090 0.192866000 0.599069520 0.383187370 0.317719320 0.353656790 0.538975180 0.433652420 0.605585650 0.538568000 0.309069730 0.350187500 0.458116030 0.066473790 0.344633420 0.228985310 0.442046450 0.600213760 0.458994970 0.194760550 0.594636440 0.228524520 0.313903890 0.348125570 0.307357990 0.564369450 0.349282130 0.383519940 0.939249110 0.598215560 0.307759300 0.693383880 0.599229440 0.385649680 0.812368960 0.349288110 0.536675540 0.951101990 0.598137980 0.539743510 0.822590540 0.349781300 0.463167920 0.562741160 0.344550630 0.228408400 0.942860300 0.600105780 0.463961820 0.692077790 0.594545760 0.229180300 0.814966300 0.600256910 0.659773410 0.740200930 0.350709810 0.592002860 0.521780210 0.112049690 0.589532130 0.211640190 0.333673790 0.177759700 0.541237840 0.083519390 0.176847540 0.216046480 0.361332780 0.588856480 0.046189900 0.118010510 0.595563980 0.754808450 0.333574780 0.176843410 0.041082330 0.083784060 0.178471690 0.714699230 0.850618000 0.594549220 0.523315660 0.615056460 0.589350210 0.209394770 0.833621350 0.178034140 0.541542160 0.583791530 0.176875530 0.215890480 0.861996380 0.589383250 0.044151600 0.592711080 0.594668530 0.742925590 0.833767120 0.176865960 0.041031200 0.583637120 0.178297250 0.714851390 0.012126700 0.593464420 0.151523800 0.932860930 0.174741440 0.601751470 0.182492750 0.173314400 0.155866820 0.261728310 0.593448390 0.106439280 0.033945740 0.626393680 0.727508520 0.932633330 0.173422830 0.101356790 0.183147320 0.174966640 0.654670260 0.943754390 0.621176130 0.523696210 0.513223860 0.593621890 0.150877040 0.432774260 0.174449680 0.601519880 0.682689430 0.173378740 0.155612740 0.762431060 0.593405720 0.104965350 0.432597070 0.173350640 0.101244130 0.682946980 0.174922700 0.654723920 0.454320450 0.732075140 0.641590080 0.465742700 0.685949070 0.634695160 0.803314370 0.674313230 0.721433790 0.361959670 0.681086820 0.386516550 0.556193730 0.680750150 0.875826330 0.143440220 0.668317270 0.550525410 0.427453500 0.792263560 0.665125880 0.567742560 0.761694350 0.537761520 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) 0.84825773 0.30702697 0.06308150 0.84866533 0.38512330 0.44457248 0.09811113 0.30696210 0.19303330 0.09849254 0.38309924 0.31794312 0.85557976 0.54121238 0.43589384 0.10325447 0.53724691 0.30741903 0.84852126 0.45825133 0.06554968 0.84460833 0.22916604 0.44210489 0.09907378 0.45826316 0.19280549 0.09456621 0.22849592 0.31404776 0.34688740 0.65692920 0.52426781 0.84833033 0.30759499 0.56439060 0.84917128 0.38350654 0.93896305 0.09826529 0.30800884 0.69364073 0.09938988 0.38613530 0.81232586 0.85064824 0.53684611 0.94975938 0.09917314 0.54042323 0.82283727 0.85019183 0.46403160 0.56209766 0.84459901 0.22842004 0.94277485 0.09944631 0.46467359 0.69229545 0.09464205 0.22930877 0.81497132 0.34809392 0.30700518 0.06314645 0.34896615 0.38472956 0.44410886 0.59823193 0.30701609 0.19286600 0.59906952 0.38318737 0.31771932 0.35365679 0.53897518 0.43365242 0.60558565 0.53856800 0.30906973 0.35018750 0.45811603 0.06647379 0.34463342 0.22898531 0.44204645 0.60021376 0.45899497 0.19476055 0.59463644 0.22852452 0.31390389 0.34812557 0.30735799 0.56436945 0.34928213 0.38351994 0.93924911 0.59821556 0.30775930 0.69338388 0.59922944 0.38564968 0.81236896 0.34928811 0.53667554 0.95110199 0.59813798 0.53974351 0.82259054 0.34978130 0.46316792 0.56274116 0.34455063 0.22840840 0.94286030 0.60010578 0.46396182 0.69207779 0.59454576 0.22918030 0.81496630 0.60025691 0.65977341 0.74020093 0.35070981 0.59200286 0.52178021 0.11204969 0.58953213 0.21164019 0.33367379 0.17775970 0.54123784 0.08351939 0.17684754 0.21604648 0.36133278 0.58885648 0.04618990 0.11801051 0.59556398 0.75480845 0.33357478 0.17684341 0.04108233 0.08378406 0.17847169 0.71469923 0.85061800 0.59454922 0.52331566 0.61505646 0.58935021 0.20939477 0.83362135 0.17803414 0.54154216 0.58379153 0.17687553 0.21589048 0.86199638 0.58938325 0.04415160 0.59271108 0.59466853 0.74292559 0.83376712 0.17686596 0.04103120 0.58363712 0.17829725 0.71485139 0.01212670 0.59346442 0.15152380 0.93286093 0.17474144 0.60175147 0.18249275 0.17331440 0.15586682 0.26172831 0.59344839 0.10643928 0.03394574 0.62639368 0.72750852 0.93263333 0.17342283 0.10135679 0.18314732 0.17496664 0.65467026 0.94375439 0.62117613 0.52369621 0.51322386 0.59362189 0.15087704 0.43277426 0.17444968 0.60151988 0.68268943 0.17337874 0.15561274 0.76243106 0.59340572 0.10496535 0.43259707 0.17335064 0.10124413 0.68294698 0.17492270 0.65472392 0.45432045 0.73207514 0.64159008 0.46574270 0.68594907 0.63469516 0.80331437 0.67431323 0.72143379 0.36195967 0.68108682 0.38651655 0.55619373 0.68075015 0.87582633 0.14344022 0.66831727 0.55052541 0.42745350 0.79226356 0.66512588 0.56774256 0.76169435 0.53776152 position of ions in cartesian coordinates (Angst): 6.50028381 7.77582645 0.68363062 6.50340729 9.75370972 4.81794755 0.75183540 7.77418354 2.09195206 0.75475818 9.70244797 3.44563226 6.55639326 13.70685298 4.72389488 0.79124933 13.60642269 3.33157996 6.50230327 11.60576483 0.71037893 6.47231809 5.80390496 4.79120564 0.75921228 11.60606444 2.08948322 0.72467032 5.78693337 3.40341723 2.65823283 16.63752031 5.68162657 6.50084015 7.79021224 6.11644767 6.50728444 9.71276333 10.17578670 0.75301674 7.80069348 7.51716494 0.76163459 9.77933983 8.80338655 6.51860253 13.59627195 10.29278934 0.75997369 13.68686681 8.91730143 6.51510501 11.75215711 6.09159849 6.47224667 5.78501162 10.21709617 0.76206702 11.76841628 7.50258579 0.72525149 5.80751977 8.83205609 2.66747852 7.77527459 0.68433450 2.67416250 9.74373778 4.81292318 4.58431110 7.77555090 2.09013899 4.59072964 9.70467997 3.44320688 2.71010735 13.65019320 4.69960403 4.64066339 13.63988088 3.34946902 2.68352183 11.60233820 0.72039375 2.64096036 5.79932776 4.79057231 4.59949806 11.62459841 2.11067072 4.55675850 5.78765770 3.40185807 2.66772106 7.78420993 6.11621847 2.67658389 9.71310270 10.17888681 4.58418566 7.79437358 7.51438139 4.59195512 9.76704093 8.80385364 2.67662972 13.59195206 10.30733955 4.58359115 13.66965208 8.91462756 2.68040908 11.73028338 6.09857226 2.64032593 5.78471682 10.21802221 4.59867060 11.75038985 7.50022695 4.55606361 5.80426611 8.83200168 4.59982873 16.70955334 8.02174993 2.68752435 14.99318283 5.65466780 0.85864798 14.93060863 2.29359977 2.55697562 4.50197771 5.86553519 0.64001744 4.47887617 2.34135188 2.76892923 14.91349698 0.50057196 0.90432634 15.08337247 8.18005542 2.55621690 4.47877157 0.44521989 0.64204563 4.52000972 7.74538138 6.51837080 15.05767246 5.67130787 4.71323916 14.92600129 2.26926557 6.38812377 4.50892824 5.86883319 4.47365287 4.47958505 2.33966126 6.60556446 14.92683807 0.47848237 4.54200428 15.06069412 8.05127778 6.38924082 4.47934268 0.44466578 4.47246961 4.51559181 7.74703037 0.09292811 15.03019859 1.64210282 7.14860659 4.42553666 6.52133714 1.39846019 4.38939516 1.68916925 2.00565021 15.02979261 1.15351015 0.26012960 15.86417162 7.88419898 7.14686247 4.39214128 1.09842989 1.40347623 4.43124012 7.09483182 7.23208427 15.73203090 5.67543199 3.93288576 15.03418671 1.63509371 3.31639243 4.41814749 6.51882733 5.23151737 4.39102464 1.68641572 5.84258546 15.02871195 1.13753679 3.31503461 4.39031298 1.09720896 5.23349100 4.43012728 7.09541335 3.48150304 18.54068141 6.95307851 3.56903288 17.37248334 6.87835647 6.15587835 17.07779173 7.81836556 2.77373315 17.24934102 4.18878035 4.26216817 17.24081445 9.49155765 1.09919675 16.92593684 5.96618700 3.27561892 20.06502537 7.20814209 4.35066801 19.29082345 5.82786141 -------------------------------------------------------------------------------------------------------- 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 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. 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 2360 Maximum index for augmentation-charges 4211 (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 : 1696 total energy-change (2. order) : 0.2096317E+04 (-0.1159782E+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 = 22342.23881707 -Hartree energ DENC = -36528.50114383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58725271 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01116794 eigenvalues EBANDS = -527.10614872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.31729806 eV energy without entropy = 2096.30613012 energy(sigma->0) = 2096.31357541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2233107E+04 (-0.2143778E+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 = 22342.23881707 -Hartree energ DENC = -36528.50114383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58725271 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00971292 eigenvalues EBANDS = -2760.21183932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.78984756 eV energy without entropy = -136.79956048 energy(sigma->0) = -136.79308520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3270544E+03 (-0.3229555E+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 = 22342.23881707 -Hartree energ DENC = -36528.50114383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58725271 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03160746 eigenvalues EBANDS = -3087.22496670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.84429532 eV energy without entropy = -463.81268786 energy(sigma->0) = -463.83375950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1306479E+02 (-0.1301362E+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 = 22342.23881707 -Hartree energ DENC = -36528.50114383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58725271 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03034836 eigenvalues EBANDS = -3100.29101203 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.90908155 eV energy without entropy = -476.87873319 energy(sigma->0) = -476.89896543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.4772833E+00 (-0.4770601E+00) number of electron 325.9999727 magnetization augmentation part 12.2934782 magnetization Broyden mixing: rms(total) = 0.43153E+01 rms(broyden)= 0.43123E+01 rms(prec ) = 0.45139E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -36528.50114383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58725271 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03029443 eigenvalues EBANDS = -3100.76834925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.38636484 eV energy without entropy = -477.35607041 energy(sigma->0) = -477.37626669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2804424E+02 (-0.1467682E+02) number of electron 325.9999693 magnetization augmentation part 7.8503743 magnetization Broyden mixing: rms(total) = 0.40989E+01 rms(broyden)= 0.40965E+01 rms(prec ) = 0.45025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5393 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -36917.21848217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.55848480 PAW double counting = 19967.69520067 -19299.16145951 entropy T*S EENTRO = 0.05378566 eigenvalues EBANDS = -2704.39034690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.34212617 eV energy without entropy = -449.39591183 energy(sigma->0) = -449.36005472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4849804E+01 (-0.1870763E+02) number of electron 325.9999781 magnetization augmentation part 9.6007553 magnetization Broyden mixing: rms(total) = 0.21816E+01 rms(broyden)= 0.21784E+01 rms(prec ) = 0.23159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7621 1.1621 0.3620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -36953.21555471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.04279081 PAW double counting = 23548.95817087 -22878.48917137 entropy T*S EENTRO = -0.01976838 eigenvalues EBANDS = -2673.58908859 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.19193009 eV energy without entropy = -454.17216171 energy(sigma->0) = -454.18534063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6368458E+01 (-0.9876726E+00) number of electron 325.9999777 magnetization augmentation part 9.6455530 magnetization Broyden mixing: rms(total) = 0.13522E+01 rms(broyden)= 0.13521E+01 rms(prec ) = 0.14857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1192 0.4053 0.9543 1.9979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37002.66419381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.88559167 PAW double counting = 29112.83318078 -28443.31531748 entropy T*S EENTRO = -0.01277938 eigenvalues EBANDS = -2621.67064548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.82347242 eV energy without entropy = -447.81069304 energy(sigma->0) = -447.81921263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.2419392E+01 (-0.1776049E+01) number of electron 325.9999752 magnetization augmentation part 8.8411835 magnetization Broyden mixing: rms(total) = 0.11864E+01 rms(broyden)= 0.11776E+01 rms(prec ) = 0.12375E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 1.9852 0.9674 0.3923 0.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37029.25972772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23135977 PAW double counting = 34941.77951591 -34273.50073797 entropy T*S EENTRO = 0.04093361 eigenvalues EBANDS = -2597.81611514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40408026 eV energy without entropy = -445.44501386 energy(sigma->0) = -445.41772479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7461976E+00 (-0.3486318E+00) number of electron 325.9999747 magnetization augmentation part 8.8061696 magnetization Broyden mixing: rms(total) = 0.10922E+01 rms(broyden)= 0.10916E+01 rms(prec ) = 0.11477E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 1.9242 0.9664 0.4029 0.4534 0.4534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.93969485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.29852299 PAW double counting = 35073.83227908 -34405.31527688 entropy T*S EENTRO = 0.02079725 eigenvalues EBANDS = -2595.67520151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65788263 eV energy without entropy = -444.67867988 energy(sigma->0) = -444.66481505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7348435E+00 (-0.3880118E-01) number of electron 325.9999750 magnetization augmentation part 8.8250238 magnetization Broyden mixing: rms(total) = 0.98936E+00 rms(broyden)= 0.98887E+00 rms(prec ) = 0.10493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8941 1.6203 1.0340 1.0340 0.9408 0.4084 0.3273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.28930053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.06022144 PAW double counting = 34716.54950618 -34047.74761834 entropy T*S EENTRO = 0.01912923 eigenvalues EBANDS = -2595.63566841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.92303915 eV energy without entropy = -443.94216839 energy(sigma->0) = -443.92941557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.1274844E+01 (-0.2882248E+01) number of electron 325.9999773 magnetization augmentation part 9.6177917 magnetization Broyden mixing: rms(total) = 0.98518E+00 rms(broyden)= 0.97454E+00 rms(prec ) = 0.10991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 2.1575 1.0106 1.0106 0.7729 0.7729 0.3965 0.3129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37035.19598810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.13874055 PAW double counting = 33604.95080021 -32935.43940175 entropy T*S EENTRO = -0.00868344 eigenvalues EBANDS = -2591.76404191 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.19788316 eV energy without entropy = -445.18919973 energy(sigma->0) = -445.19498868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1871804E+01 (-0.7835589E-01) number of electron 325.9999762 magnetization augmentation part 9.3760533 magnetization Broyden mixing: rms(total) = 0.47344E+00 rms(broyden)= 0.47245E+00 rms(prec ) = 0.52937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8439 2.1836 0.9914 0.9914 0.7464 0.7464 0.3786 0.3567 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37036.39892595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.64145546 PAW double counting = 34681.01062447 -34011.66869249 entropy T*S EENTRO = -0.04842956 eigenvalues EBANDS = -2589.98280279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.32607958 eV energy without entropy = -443.27765003 energy(sigma->0) = -443.30993640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.4157023E-01 (-0.9252565E-01) number of electron 325.9999755 magnetization augmentation part 9.1085199 magnetization Broyden mixing: rms(total) = 0.21440E+00 rms(broyden)= 0.20538E+00 rms(prec ) = 0.21277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 2.2975 1.2264 1.2264 0.5419 0.5419 0.8336 0.6627 0.3988 0.3207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37035.92911738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79568522 PAW double counting = 34795.04525291 -34125.73427352 entropy T*S EENTRO = -0.01454881 eigenvalues EBANDS = -2590.56819905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28450936 eV energy without entropy = -443.26996055 energy(sigma->0) = -443.27965975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.5239547E+00 (-0.4160786E+00) number of electron 325.9999773 magnetization augmentation part 9.5719597 magnetization Broyden mixing: rms(total) = 0.95441E+00 rms(broyden)= 0.95024E+00 rms(prec ) = 0.10577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 2.2180 1.9540 0.9887 0.9887 0.7203 0.7203 0.4021 0.4021 0.4052 0.3276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37037.30704445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72290808 PAW double counting = 34626.48768682 -33956.98957849 entropy T*S EENTRO = 0.00268300 eigenvalues EBANDS = -2589.84581029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.80846406 eV energy without entropy = -443.81114705 energy(sigma->0) = -443.80935839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.6014562E+00 (-0.6228367E-01) number of electron 325.9999753 magnetization augmentation part 9.0683760 magnetization Broyden mixing: rms(total) = 0.21229E+00 rms(broyden)= 0.19245E+00 rms(prec ) = 0.21236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 2.3651 1.5620 1.3750 0.7181 0.7181 0.8993 0.8993 0.4008 0.3285 0.3568 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37031.76061738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98820721 PAW double counting = 34777.05051525 -34107.56842203 entropy T*S EENTRO = -0.01760111 eigenvalues EBANDS = -2595.01978105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.20700785 eV energy without entropy = -443.18940673 energy(sigma->0) = -443.20114081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.9862813E-01 (-0.7634929E-02) number of electron 325.9999757 magnetization augmentation part 9.1714872 magnetization Broyden mixing: rms(total) = 0.95059E-01 rms(broyden)= 0.94546E-01 rms(prec ) = 0.10162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 2.2204 1.7498 1.7498 0.7608 0.7608 0.8320 0.8320 0.4188 0.4188 0.4224 0.4224 0.3327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37031.88448792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91159258 PAW double counting = 34796.39636504 -34126.89580275 entropy T*S EENTRO = -0.04738772 eigenvalues EBANDS = -2594.90660649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.30563597 eV energy without entropy = -443.25824826 energy(sigma->0) = -443.28984007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2798777E-01 (-0.1442292E-01) number of electron 325.9999761 magnetization augmentation part 9.2975525 magnetization Broyden mixing: rms(total) = 0.32976E+00 rms(broyden)= 0.32884E+00 rms(prec ) = 0.36500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9350 2.4323 1.6606 1.6606 1.0013 1.0013 0.6946 0.6946 0.7634 0.7634 0.4032 0.3297 0.3749 0.3749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37031.85216182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86947709 PAW double counting = 34770.73210556 -34101.19405364 entropy T*S EENTRO = -0.05672573 eigenvalues EBANDS = -2594.95295648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.33362374 eV energy without entropy = -443.27689801 energy(sigma->0) = -443.31471517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4837365E-01 (-0.3070305E-01) number of electron 325.9999755 magnetization augmentation part 9.1163261 magnetization Broyden mixing: rms(total) = 0.89122E-01 rms(broyden)= 0.81987E-01 rms(prec ) = 0.91223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9630 2.4048 2.1430 2.1430 1.0022 1.0022 0.6971 0.6971 0.8014 0.5613 0.5613 0.4035 0.3289 0.3683 0.3683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.81296640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99093555 PAW double counting = 34842.49489754 -34172.97419566 entropy T*S EENTRO = -0.02890293 eigenvalues EBANDS = -2596.07570948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.28525009 eV energy without entropy = -443.25634716 energy(sigma->0) = -443.27561578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2516568E-01 (-0.8529864E-03) number of electron 325.9999756 magnetization augmentation part 9.1322810 magnetization Broyden mixing: rms(total) = 0.47813E-01 rms(broyden)= 0.47609E-01 rms(prec ) = 0.51235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9728 2.5053 2.1697 2.1697 1.0124 0.8759 0.8260 0.8260 0.7260 0.7260 0.6389 0.6389 0.4034 0.3294 0.3723 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37031.27792505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00228604 PAW double counting = 34881.55007067 -34212.04371786 entropy T*S EENTRO = -0.03225369 eigenvalues EBANDS = -2595.62956717 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31041577 eV energy without entropy = -443.27816209 energy(sigma->0) = -443.29966455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.6262192E-03 (-0.2099251E-03) number of electron 325.9999756 magnetization augmentation part 9.1364635 magnetization Broyden mixing: rms(total) = 0.25967E-01 rms(broyden)= 0.25895E-01 rms(prec ) = 0.29074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9887 2.6669 2.2845 2.2845 0.9229 0.9229 0.9666 0.9666 0.6635 0.6635 0.6698 0.6698 0.6614 0.4034 0.3292 0.3718 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.99688487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01435621 PAW double counting = 34892.24950205 -34222.74577178 entropy T*S EENTRO = -0.03621023 eigenvalues EBANDS = -2595.91672465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31104199 eV energy without entropy = -443.27483176 energy(sigma->0) = -443.29897192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3397920E-02 (-0.1976541E-03) number of electron 325.9999756 magnetization augmentation part 9.1314532 magnetization Broyden mixing: rms(total) = 0.46761E-01 rms(broyden)= 0.46662E-01 rms(prec ) = 0.50483E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0111 2.6734 2.3766 2.3766 1.1952 1.1952 0.9169 0.8696 0.8696 0.6755 0.6755 0.6433 0.6433 0.6020 0.4034 0.3293 0.3714 0.3714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.77409619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02643690 PAW double counting = 34908.83950249 -34239.34531018 entropy T*S EENTRO = -0.03115545 eigenvalues EBANDS = -2596.15050876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31443991 eV energy without entropy = -443.28328446 energy(sigma->0) = -443.30405476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6666964E-04 (-0.2283067E-03) number of electron 325.9999756 magnetization augmentation part 9.1493804 magnetization Broyden mixing: rms(total) = 0.11294E-01 rms(broyden)= 0.96038E-02 rms(prec ) = 0.10524E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 2.8964 2.6004 2.6004 1.4099 1.4099 0.9232 0.9232 0.9620 0.6714 0.6714 0.8369 0.6575 0.6575 0.3714 0.3714 0.3293 0.4034 0.5130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37031.05552364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03251149 PAW double counting = 34912.53180227 -34243.04719764 entropy T*S EENTRO = -0.03967773 eigenvalues EBANDS = -2595.85711261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31450658 eV energy without entropy = -443.27482885 energy(sigma->0) = -443.30128067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4092175E-02 (-0.1416906E-03) number of electron 325.9999757 magnetization augmentation part 9.1709181 magnetization Broyden mixing: rms(total) = 0.56512E-01 rms(broyden)= 0.56144E-01 rms(prec ) = 0.61772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 3.1629 2.3488 2.3488 1.5418 1.5418 1.0970 0.9569 0.9569 0.6713 0.6713 0.6427 0.6427 0.7655 0.3714 0.3714 0.3293 0.4034 0.6148 0.6148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37031.22353809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03581441 PAW double counting = 34912.61882718 -34243.13445127 entropy T*S EENTRO = -0.04649813 eigenvalues EBANDS = -2595.68944415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31859876 eV energy without entropy = -443.27210063 energy(sigma->0) = -443.30309938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2315061E-02 (-0.1225918E-03) number of electron 325.9999757 magnetization augmentation part 9.1573681 magnetization Broyden mixing: rms(total) = 0.19353E-01 rms(broyden)= 0.19029E-01 rms(prec ) = 0.21418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0985 3.8758 2.4380 2.4380 1.6867 1.3392 1.0578 1.0578 0.6733 0.6733 0.8285 0.8285 0.8576 0.8576 0.6468 0.6468 0.5888 0.3714 0.3714 0.3293 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.97163232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03581531 PAW double counting = 34910.88337377 -34241.39617630 entropy T*S EENTRO = -0.04119722 eigenvalues EBANDS = -2595.94715821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31628370 eV energy without entropy = -443.27508648 energy(sigma->0) = -443.30255129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.2612875E-02 (-0.3919899E-04) number of electron 325.9999757 magnetization augmentation part 9.1638690 magnetization Broyden mixing: rms(total) = 0.37210E-01 rms(broyden)= 0.37170E-01 rms(prec ) = 0.40985E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 4.6565 2.6312 2.1873 2.1873 1.3105 1.3105 1.0196 1.0196 0.9446 0.9446 0.6719 0.6719 0.6400 0.6400 0.6738 0.6738 0.6470 0.3714 0.3714 0.4034 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.98517138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03453661 PAW double counting = 34910.31256636 -34240.83035403 entropy T*S EENTRO = -0.04403889 eigenvalues EBANDS = -2595.92712653 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31889657 eV energy without entropy = -443.27485768 energy(sigma->0) = -443.30421694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.5312755E-03 (-0.3841862E-04) number of electron 325.9999756 magnetization augmentation part 9.1536097 magnetization Broyden mixing: rms(total) = 0.12100E-01 rms(broyden)= 0.11846E-01 rms(prec ) = 0.13090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 5.1897 2.6719 2.2253 2.2253 1.2585 1.2585 1.2206 0.9694 0.9694 0.6723 0.6723 0.8670 0.8670 0.6378 0.6378 0.7331 0.7331 0.6198 0.3714 0.3714 0.3293 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.76874562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03334697 PAW double counting = 34909.44829706 -34239.96682514 entropy T*S EENTRO = -0.04062434 eigenvalues EBANDS = -2596.14450551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31836530 eV energy without entropy = -443.27774096 energy(sigma->0) = -443.30482385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.1097398E-02 (-0.1197782E-04) number of electron 325.9999756 magnetization augmentation part 9.1488977 magnetization Broyden mixing: rms(total) = 0.33707E-02 rms(broyden)= 0.27745E-02 rms(prec ) = 0.29777E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1859 5.3480 2.8218 2.0733 2.0733 1.5307 1.1179 1.1179 1.0941 1.0941 0.9964 0.9964 0.9680 0.6724 0.6724 0.6371 0.6371 0.6783 0.6783 0.5934 0.3714 0.3714 0.4034 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.68160858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03445726 PAW double counting = 34910.73051556 -34241.24806344 entropy T*S EENTRO = -0.03873654 eigenvalues EBANDS = -2596.23671822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31946269 eV energy without entropy = -443.28072615 energy(sigma->0) = -443.30655051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.3623361E-03 (-0.6554442E-05) number of electron 325.9999756 magnetization augmentation part 9.1486830 magnetization Broyden mixing: rms(total) = 0.20256E-02 rms(broyden)= 0.20037E-02 rms(prec ) = 0.21811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1783 5.4761 2.8138 2.2447 2.2447 1.1839 1.1839 1.1971 1.1971 1.1813 0.9565 0.9565 0.6723 0.6723 0.7251 0.7251 0.6343 0.6343 0.7408 0.7408 0.6237 0.3714 0.3714 0.3293 0.4034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.65339681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03436071 PAW double counting = 34910.55569634 -34241.07194641 entropy T*S EENTRO = -0.03884002 eigenvalues EBANDS = -2596.26639013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31982503 eV energy without entropy = -443.28098501 energy(sigma->0) = -443.30687836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4016652E-04 (-0.1108606E-05) number of electron 325.9999756 magnetization augmentation part 9.1488647 magnetization Broyden mixing: rms(total) = 0.14943E-02 rms(broyden)= 0.14893E-02 rms(prec ) = 0.16545E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2385 5.9345 3.0549 2.2133 2.2133 2.1744 1.1927 1.1927 1.1369 1.1369 0.8952 0.8952 0.9837 0.9837 0.6724 0.6724 0.8478 0.6368 0.6368 0.7050 0.7050 0.6030 0.3714 0.3714 0.4034 0.3293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.61387849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03299612 PAW double counting = 34908.93663630 -34239.45231862 entropy T*S EENTRO = -0.03900435 eigenvalues EBANDS = -2596.30498744 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31986520 eV energy without entropy = -443.28086085 energy(sigma->0) = -443.30686375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.8128537E-04 (-0.1650364E-05) number of electron 325.9999756 magnetization augmentation part 9.1485067 magnetization Broyden mixing: rms(total) = 0.48644E-03 rms(broyden)= 0.45493E-03 rms(prec ) = 0.49423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 6.6915 3.0031 2.4975 2.4975 2.0748 1.2978 1.2978 0.9692 0.9692 1.2957 0.6723 0.6723 0.9588 0.9588 0.9777 0.9777 0.6364 0.6364 0.3714 0.3714 0.3293 0.4034 0.7216 0.7216 0.7437 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.55215618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03167725 PAW double counting = 34907.59075560 -34238.10625821 entropy T*S EENTRO = -0.03891514 eigenvalues EBANDS = -2596.36574110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.31994648 eV energy without entropy = -443.28103135 energy(sigma->0) = -443.30697477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4510692E-04 (-0.1331787E-05) number of electron 325.9999756 magnetization augmentation part 9.1469639 magnetization Broyden mixing: rms(total) = 0.41623E-02 rms(broyden)= 0.41353E-02 rms(prec ) = 0.45303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2902 6.7615 3.3763 2.5023 2.0733 2.0733 1.9402 1.2881 1.2881 0.9429 0.9429 1.0187 1.0187 0.6724 0.6724 0.9235 0.9235 0.9332 0.6368 0.6368 0.3714 0.3714 0.3293 0.4034 0.7095 0.7095 0.7110 0.6048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22342.23881707 -Hartree energ DENC = -37030.50068627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03118652 PAW double counting = 34907.01612861 -34237.53120338 entropy T*S EENTRO = -0.03829523 eigenvalues EBANDS = 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-.332E+03 -.604E+02 0.796E+03 0.375E+03 0.106E+02 -.171E+02 -.431E+02 -.765E-03 0.129E-01 -.496E-02 0.213E+03 -.736E+03 0.325E+02 -.252E+03 0.748E+03 -.246E+02 0.386E+02 -.125E+02 -.776E+01 0.136E-02 0.137E-01 0.117E-02 0.117E+03 -.808E+03 -.155E+03 -.120E+03 0.819E+03 0.158E+03 0.340E+01 -.116E+02 -.401E+01 0.108E-01 -.487E-02 -.139E-01 -.179E+03 -.768E+03 0.238E+03 0.184E+03 0.769E+03 -.244E+03 -.520E+01 -.226E+00 0.618E+01 -.996E-02 0.125E-01 0.145E-01 ----------------------------------------------------------------------------------------------- -.885E+02 0.213E+02 0.128E+02 0.114E-12 0.296E-11 -.284E-13 0.884E+02 -.215E+02 -.128E+02 0.731E-02 0.139E+00 -.874E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50028 7.77583 0.68363 -0.001135 -0.005148 -0.014330 6.50341 9.75371 4.81795 -0.002368 -0.004211 0.011424 0.75184 7.77418 2.09195 0.002657 -0.004366 0.014675 0.75476 9.70245 3.44563 -0.005202 0.002685 -0.008044 6.55639 13.70685 4.72389 0.018910 -0.017399 -0.015801 0.79125 13.60642 3.33158 0.005962 0.011762 -0.029046 6.50230 11.60576 0.71038 -0.004819 0.004829 -0.014314 6.47232 5.80390 4.79121 0.004579 0.003133 0.009980 0.75921 11.60606 2.08948 0.001589 -0.002915 0.014511 0.72467 5.78693 3.40342 0.002079 0.000293 -0.010678 2.65823 16.63752 5.68163 -0.373105 0.707722 -0.338958 6.50084 7.79021 6.11645 0.005230 -0.000591 -0.010406 6.50728 9.71276 10.17579 -0.003986 0.006702 0.008970 0.75302 7.80069 7.51716 0.007087 -0.005026 0.026192 0.76163 9.77934 8.80339 -0.003383 -0.019541 -0.025593 6.51860 13.59627 10.29279 -0.091001 -0.025574 0.075282 0.75997 13.68687 8.91730 -0.171974 -1.132022 0.679301 6.51511 11.75216 6.09160 -0.006286 -0.016514 -0.017848 6.47225 5.78501 10.21710 0.006418 -0.000318 0.005464 0.76207 11.76842 7.50259 -0.020103 -0.088489 0.029928 0.72525 5.80752 8.83206 0.005477 0.005429 -0.018001 2.66748 7.77527 0.68433 0.001413 -0.004114 -0.014553 2.67416 9.74374 4.81292 -0.001212 -0.002684 0.006885 4.58431 7.77555 2.09014 -0.000379 -0.002350 0.018386 4.59073 9.70468 3.44321 0.000941 0.001896 -0.006528 2.71011 13.65019 4.69960 0.004986 0.085358 -0.008657 4.64066 13.63988 3.34947 0.019030 -0.078158 -0.075031 2.68352 11.60234 0.72039 0.015404 0.022124 -0.013241 2.64096 5.79933 4.79057 0.003763 0.000974 0.005511 4.59950 11.62460 2.11067 -0.001344 -0.031904 0.008755 4.55676 5.78766 3.40186 0.002549 0.004032 -0.007721 2.66772 7.78421 6.11622 0.001897 -0.001017 -0.011006 2.67658 9.71310 10.17889 0.000467 0.006051 0.013233 4.58419 7.79437 7.51438 0.005946 -0.000773 0.017548 4.59196 9.76704 8.80385 -0.002419 -0.000350 -0.012143 2.67663 13.59195 10.30734 0.010055 -0.053593 0.064785 4.58359 13.66965 8.91463 -0.017165 0.009965 0.010794 2.68041 11.73028 6.09857 0.000495 -0.003601 0.000792 2.64033 5.78472 10.21802 0.002917 0.000008 0.005801 4.59867 11.75039 7.50023 -0.002117 0.011296 0.033024 4.55606 5.80427 8.83200 0.004493 0.000111 -0.011432 4.59983 16.70955 8.02175 -0.132142 0.020508 0.072908 2.68752 14.99318 5.65467 0.439821 0.209270 -0.139465 0.85865 14.93061 2.29360 -0.013580 -0.034007 0.010237 2.55698 4.50198 5.86554 0.006087 0.004010 0.005043 0.64002 4.47888 2.34135 0.001979 0.000330 -0.008192 2.76893 14.91350 0.50057 0.003702 -0.030591 -0.012576 0.90433 15.08337 8.18006 -1.363270 3.625917 -1.674282 2.55622 4.47877 0.44522 0.003733 0.002061 0.006849 0.64205 4.52001 7.74538 0.002455 -0.004353 -0.007062 6.51837 15.05767 5.67131 0.024640 0.111674 0.074844 4.71324 14.92600 2.26927 -0.038367 0.008467 0.088560 6.38812 4.50893 5.86883 0.004061 0.003834 0.004440 4.47365 4.47959 2.33966 0.002712 0.004623 -0.005554 6.60556 14.92684 0.47848 0.026174 -0.028535 -0.025578 4.54200 15.06069 8.05128 0.040034 0.177260 -0.070202 6.38924 4.47934 0.44467 0.001847 0.003743 0.007758 4.47247 4.51559 7.74703 0.003350 -0.002362 -0.007058 0.09293 15.03020 1.64210 0.005614 0.003967 0.008931 7.14861 4.42554 6.52134 -0.000523 -0.007066 -0.003562 1.39846 4.38940 1.68917 -0.000568 -0.005955 0.002941 2.00565 15.02979 1.15351 0.002858 0.010416 -0.001731 0.26013 15.86417 7.88420 1.529107 -2.224144 0.963550 7.14686 4.39214 1.09843 -0.000281 -0.007743 -0.005621 1.40348 4.43124 7.09483 -0.002134 -0.007705 0.004195 7.23208 15.73203 5.67543 -0.029775 -0.017985 -0.123421 3.93289 15.03419 1.63509 0.001298 0.011295 0.008346 3.31639 4.41815 6.51883 0.000991 -0.006854 -0.004168 5.23152 4.39102 1.68642 -0.001566 -0.005722 0.005731 5.84259 15.02871 1.13754 -0.008553 0.021970 -0.005932 3.31503 4.39031 1.09721 -0.001740 -0.006482 -0.003000 5.23349 4.43013 7.09541 -0.000368 -0.008971 0.004053 3.48150 18.54068 6.95308 0.075141 -1.845848 -0.191134 3.56903 17.37248 6.87836 -0.298113 0.258276 0.657420 6.15588 17.07779 7.81837 0.138682 -0.093039 0.009681 2.77373 17.24934 4.18878 0.372113 -0.560603 0.541926 4.26217 17.24081 9.49156 0.063380 -0.050781 0.025163 1.09920 16.92594 5.96619 -0.849344 0.035414 0.123861 3.27562 20.06503 7.20814 0.352333 -0.463565 -0.438687 4.35067 19.29082 5.82786 0.211866 1.515562 -0.297123 ----------------------------------------------------------------------------------- total drift: -0.026693 0.004485 0.011223 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.3199878613 eV energy without entropy= -443.2811879466 energy(sigma->0) = -443.30705456 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.926 0.061 1.710 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.925 0.167 1.796 6 0.710 0.928 0.151 1.789 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.149 1.772 11 0.629 0.947 0.472 2.047 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.713 0.924 0.152 1.788 17 0.707 0.944 0.201 1.852 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.773 20 0.727 0.919 0.055 1.701 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.932 0.062 1.718 26 0.704 0.921 0.169 1.794 27 0.710 0.924 0.152 1.785 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.936 0.059 1.721 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.713 0.922 0.152 1.787 37 0.705 0.914 0.172 1.790 38 0.725 0.921 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.149 1.770 42 0.628 0.950 0.480 2.058 43 1.238 2.967 0.005 4.210 44 1.247 2.934 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 2.935 0.009 4.192 48 1.237 2.948 0.008 4.192 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.243 2.945 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.190 56 1.236 2.972 0.005 4.212 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 0.136 0.006 0.000 0.143 63 0.123 0.004 0.000 0.127 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.111 0.003 0.000 0.114 74 0.968 2.218 0.007 3.193 75 1.472 3.754 0.005 5.231 76 1.475 3.740 0.005 5.220 77 1.474 3.750 0.006 5.230 78 1.470 3.765 0.005 5.240 79 1.497 3.570 0.001 5.068 80 1.500 3.573 0.002 5.075 -------------------------------------------------- tot 61.77 110.36 5.03 177.17 total amount of memory used by VASP MPI-rank0 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. 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): 840.569 User time (sec): 838.633 System time (sec): 1.936 Elapsed time (sec): 840.687 Maximum memory used (kb): 1586948. Average memory used (kb): N/A Minor page faults: 180770 Major page faults: 0 Voluntary context switches: 9410