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 10:54:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.857 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 5 2.35 9 2.35 26 2.35 7 0.848 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 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.524- 76 1.59 78 1.62 43 1.67 74 1.72 12 0.849 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 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.950- 55 1.68 17 2.33 7 2.35 37 2.37 17 0.098 0.539 0.826- 48 1.74 16 2.33 36 2.36 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 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.692- 15 2.37 18 2.37 17 2.38 38 2.38 21 0.095 0.230 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 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 23 2.36 2 2.36 24 2.36 26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.351 0.458 0.067- 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 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 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 0.350 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 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36 37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.660 0.742- 77 1.59 75 1.60 56 1.64 74 1.71 43 0.351 0.592 0.522- 26 1.66 11 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.120 0.600 0.755- 63 0.93 17 1.74 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.00 21 1.69 51 0.854 0.594 0.527- 66 0.98 5 1.66 52 0.615 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.02 16 1.68 56 0.593 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.044 0.626 0.725- 48 0.93 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.00 66 0.945 0.621 0.525- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.447 0.740 0.645- 79 1.22 74 0.464 0.687 0.636- 42 1.71 11 1.72 75 0.803 0.675 0.721- 42 1.60 76 0.354 0.680 0.387- 11 1.59 77 0.553 0.681 0.876- 42 1.59 78 0.135 0.668 0.558- 11 1.62 79 0.428 0.786 0.666- 73 1.22 80 0.573 0.745 0.518- 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) 0.848447520 0.307178120 0.062919960 0.848900510 0.385161370 0.444621770 0.098334910 0.307062080 0.192955780 0.098605840 0.383189920 0.317793840 0.856584570 0.541389700 0.436079360 0.103127100 0.537336410 0.306982290 0.848089390 0.458446170 0.065752270 0.844840280 0.229327780 0.442126800 0.099152910 0.458328010 0.192648060 0.094768210 0.228612450 0.313973930 0.338038320 0.658097550 0.523908230 0.848693230 0.307722670 0.564492140 0.849176030 0.383754890 0.939058600 0.098557790 0.308272920 0.693932650 0.099601120 0.386478420 0.812356810 0.849988260 0.536897840 0.949931110 0.098436990 0.538898420 0.825865550 0.850370970 0.464036610 0.561781620 0.844895540 0.228552970 0.942702200 0.099504220 0.464679910 0.691857680 0.094931860 0.229502360 0.814904810 0.348352860 0.307167110 0.063013070 0.349191270 0.384727390 0.444029120 0.598430530 0.307224550 0.192847960 0.599330800 0.383393820 0.317697610 0.353055570 0.539054860 0.433249690 0.606051740 0.538949310 0.309477310 0.351018750 0.458314140 0.066916030 0.344827780 0.229090370 0.442021430 0.600511920 0.459359020 0.195645240 0.594870860 0.228729500 0.313916040 0.348289350 0.307455260 0.564437820 0.349679880 0.383783870 0.939428060 0.598468920 0.307926700 0.693446840 0.599362850 0.385850050 0.812208480 0.350102900 0.536678680 0.951330340 0.598290070 0.540007850 0.822709520 0.350095010 0.463138310 0.562611380 0.344856670 0.228546410 0.942805650 0.600317430 0.464185490 0.691877400 0.594821070 0.229315080 0.814890300 0.602492640 0.660002780 0.742033750 0.351492930 0.592468440 0.521835420 0.112202630 0.589507900 0.211280680 0.333894620 0.177853810 0.541103630 0.083683640 0.176984510 0.215985270 0.361862930 0.588916150 0.046239820 0.120230450 0.600272290 0.755460990 0.333785520 0.177035360 0.041107000 0.083992030 0.178742030 0.714517770 0.853522780 0.594235480 0.526666510 0.615008830 0.589794630 0.209984920 0.833789970 0.178167060 0.541430540 0.583991380 0.177122610 0.215861970 0.862253660 0.589472840 0.043966660 0.592711470 0.595246130 0.742558540 0.833937700 0.177056590 0.041041100 0.583819020 0.178477820 0.714715840 0.012284110 0.593615910 0.151089470 0.932994880 0.174818520 0.601594160 0.182657920 0.173404820 0.155874350 0.262025120 0.593578950 0.106408570 0.044477280 0.625662790 0.724963080 0.932827470 0.173524480 0.101263540 0.183367600 0.175136440 0.654592180 0.945483340 0.621296630 0.524650660 0.513502570 0.593956870 0.150769030 0.432954580 0.174474320 0.601336910 0.682894830 0.173548750 0.155672760 0.762608300 0.593591190 0.104919960 0.432791100 0.173492960 0.101210190 0.683130510 0.175030250 0.654667700 0.447169240 0.739520610 0.645413580 0.463652710 0.686934720 0.636418410 0.802981560 0.675411510 0.721013100 0.353836310 0.679981100 0.386733060 0.552959090 0.680686350 0.876392210 0.135119470 0.667762970 0.557951530 0.427751190 0.786369840 0.666260060 0.572929540 0.745453570 0.518061630 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) 0.84844752 0.30717812 0.06291996 0.84890051 0.38516137 0.44462177 0.09833491 0.30706208 0.19295578 0.09860584 0.38318992 0.31779384 0.85658457 0.54138970 0.43607936 0.10312710 0.53733641 0.30698229 0.84808939 0.45844617 0.06575227 0.84484028 0.22932778 0.44212680 0.09915291 0.45832801 0.19264806 0.09476821 0.22861245 0.31397393 0.33803832 0.65809755 0.52390823 0.84869323 0.30772267 0.56449214 0.84917603 0.38375489 0.93905860 0.09855779 0.30827292 0.69393265 0.09960112 0.38647842 0.81235681 0.84998826 0.53689784 0.94993111 0.09843699 0.53889842 0.82586555 0.85037097 0.46403661 0.56178162 0.84489554 0.22855297 0.94270220 0.09950422 0.46467991 0.69185768 0.09493186 0.22950236 0.81490481 0.34835286 0.30716711 0.06301307 0.34919127 0.38472739 0.44402912 0.59843053 0.30722455 0.19284796 0.59933080 0.38339382 0.31769761 0.35305557 0.53905486 0.43324969 0.60605174 0.53894931 0.30947731 0.35101875 0.45831414 0.06691603 0.34482778 0.22909037 0.44202143 0.60051192 0.45935902 0.19564524 0.59487086 0.22872950 0.31391604 0.34828935 0.30745526 0.56443782 0.34967988 0.38378387 0.93942806 0.59846892 0.30792670 0.69344684 0.59936285 0.38585005 0.81220848 0.35010290 0.53667868 0.95133034 0.59829007 0.54000785 0.82270952 0.35009501 0.46313831 0.56261138 0.34485667 0.22854641 0.94280565 0.60031743 0.46418549 0.69187740 0.59482107 0.22931508 0.81489030 0.60249264 0.66000278 0.74203375 0.35149293 0.59246844 0.52183542 0.11220263 0.58950790 0.21128068 0.33389462 0.17785381 0.54110363 0.08368364 0.17698451 0.21598527 0.36186293 0.58891615 0.04623982 0.12023045 0.60027229 0.75546099 0.33378552 0.17703536 0.04110700 0.08399203 0.17874203 0.71451777 0.85352278 0.59423548 0.52666651 0.61500883 0.58979463 0.20998492 0.83378997 0.17816706 0.54143054 0.58399138 0.17712261 0.21586197 0.86225366 0.58947284 0.04396666 0.59271147 0.59524613 0.74255854 0.83393770 0.17705659 0.04104110 0.58381902 0.17847782 0.71471584 0.01228411 0.59361591 0.15108947 0.93299488 0.17481852 0.60159416 0.18265792 0.17340482 0.15587435 0.26202512 0.59357895 0.10640857 0.04447728 0.62566279 0.72496308 0.93282747 0.17352448 0.10126354 0.18336760 0.17513644 0.65459218 0.94548334 0.62129663 0.52465066 0.51350257 0.59395687 0.15076903 0.43295458 0.17447432 0.60133691 0.68289483 0.17354875 0.15567276 0.76260830 0.59359119 0.10491996 0.43279110 0.17349296 0.10121019 0.68313051 0.17503025 0.65466770 0.44716924 0.73952061 0.64541358 0.46365271 0.68693472 0.63641841 0.80298156 0.67541151 0.72101310 0.35383631 0.67998110 0.38673306 0.55295909 0.68068635 0.87639221 0.13511947 0.66776297 0.55795153 0.42775119 0.78636984 0.66626006 0.57292954 0.74545357 0.51806163 position of ions in cartesian coordinates (Angst): 6.50173819 7.77965450 0.68187997 6.50520950 9.75467389 4.81848172 0.75355025 7.77671565 2.09111196 0.75562641 9.70474455 3.44401447 6.56409322 13.71134382 4.72590540 0.79027328 13.60868939 3.32684689 6.49899380 11.61069939 0.71257445 6.47409555 5.80800122 4.79144308 0.75981866 11.60770685 2.08777711 0.72621827 5.78988463 3.40261711 2.59042145 16.66711017 5.67772970 6.50362109 7.79344588 6.11754809 6.50732084 9.71905310 10.17682220 0.75525820 7.80738163 7.52032855 0.76325334 9.78802976 8.80372196 6.51354504 13.59758208 10.29465042 0.75433250 13.64824916 8.95011969 6.51647778 11.75228399 6.08817348 6.47451901 5.78837823 10.21630884 0.76251079 11.76857634 7.49784156 0.72747234 5.81242267 8.83133530 2.66946280 7.77937566 0.68288902 2.67588762 9.74368282 4.81205902 4.58583299 7.78083040 2.08994348 4.59273185 9.70990856 3.44297160 2.70550014 13.65221120 4.69523954 4.64423509 13.64953801 3.35388607 2.68989178 11.60735557 0.72518642 2.64244976 5.80198853 4.79030116 4.60178289 11.63381841 2.12025833 4.55855489 5.79284906 3.40198974 2.66897612 7.78667341 6.11695941 2.67963189 9.71978705 10.18082614 4.58612718 7.79861319 7.51506370 4.59297746 9.77211554 8.80211447 2.68287353 13.59203159 10.30981424 4.58475664 13.67634681 8.91591697 2.68281307 11.72953347 6.09716580 2.64267115 5.78821209 10.21742996 4.60029250 11.75605456 7.49805527 4.55817334 5.80767958 8.83117805 4.61696135 16.71536241 8.04161268 2.69352547 15.00497421 5.65526612 0.85981997 14.92999498 2.28970366 2.55866786 4.50436116 5.86408073 0.64127610 4.48234510 2.34068853 2.77299182 14.91500820 0.50111295 0.92133796 15.20261607 8.18712717 2.55783182 4.48363293 0.44548725 0.64363933 4.52685640 7.74341485 6.54063042 15.04972661 5.70762190 4.71287417 14.93725676 2.27566117 6.38941592 4.51229459 5.86762353 4.47518434 4.48584265 2.33935229 6.60753602 14.92910704 0.47647813 4.54200727 15.07532254 8.04729996 6.39054799 4.48417061 0.44477307 4.47386353 4.52016496 7.74556138 0.09413436 15.03403526 1.63739587 7.14963306 4.42748880 6.51963233 1.39972591 4.39168515 1.68925086 2.00792470 15.03309920 1.15317734 0.34083384 15.84566095 7.85661339 7.14835019 4.39471569 1.09741931 1.40516426 4.43554051 7.09398565 7.24533338 15.73508271 5.68577561 3.93502154 15.04267048 1.63392318 3.31777424 4.41877152 6.51684444 5.23309137 4.39533035 1.68706618 5.84394366 15.03340920 1.13704489 3.31652148 4.39391740 1.09684114 5.23489741 4.43285112 7.09480408 3.42670260 18.72924687 6.99451477 3.55301708 17.39744611 6.89703178 6.15332799 17.10560698 7.81380643 2.71148303 17.22133733 4.19112672 4.23738080 17.23919864 9.49769024 1.03543401 16.91189853 6.04666580 3.27790014 19.91575984 7.22043350 4.39041636 18.87950620 5.61436858 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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 : 1704 total energy-change (2. order) : 0.2088207E+04 (-0.1160614E+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 = 22679.39531382 -Hartree energ DENC = -36867.05590053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52821930 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02616537 eigenvalues EBANDS = -533.77456201 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.20658882 eV energy without entropy = 2088.18042345 energy(sigma->0) = 2088.19786703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2228530E+04 (-0.2137355E+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 = 22679.39531382 -Hartree energ DENC = -36867.05590053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52821930 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02050903 eigenvalues EBANDS = -2762.25755728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.32308084 eV energy without entropy = -140.30257182 energy(sigma->0) = -140.31624450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3245435E+03 (-0.3209646E+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 = 22679.39531382 -Hartree energ DENC = -36867.05590053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52821930 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03133088 eigenvalues EBANDS = -3086.79020328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.86654870 eV energy without entropy = -464.83521782 energy(sigma->0) = -464.85610507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1243745E+02 (-0.1238878E+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 = 22679.39531382 -Hartree energ DENC = -36867.05590053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52821930 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03089971 eigenvalues EBANDS = -3099.22807955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.30399380 eV energy without entropy = -477.27309408 energy(sigma->0) = -477.29369389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4740864E+00 (-0.4738368E+00) number of electron 325.9999935 magnetization augmentation part 12.2610088 magnetization Broyden mixing: rms(total) = 0.42794E+01 rms(broyden)= 0.42762E+01 rms(prec ) = 0.44794E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -36867.05590053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.52821930 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03094232 eigenvalues EBANDS = -3099.70212338 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.77808023 eV energy without entropy = -477.74713791 energy(sigma->0) = -477.76776613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3023572E+02 (-0.1464982E+02) number of electron 325.9999856 magnetization augmentation part 8.4074518 magnetization Broyden mixing: rms(total) = 0.36674E+01 rms(broyden)= 0.36648E+01 rms(prec ) = 0.39359E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6126 0.6126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37261.03172146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.25578362 PAW double counting = 19877.17994599 -19208.45473753 entropy T*S EENTRO = -0.01210708 eigenvalues EBANDS = -2695.75671141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.54235984 eV energy without entropy = -447.53025277 energy(sigma->0) = -447.53832415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5033664E+01 (-0.1511966E+02) number of electron 325.9999971 magnetization augmentation part 9.4589127 magnetization Broyden mixing: rms(total) = 0.20217E+01 rms(broyden)= 0.20185E+01 rms(prec ) = 0.21440E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7912 1.1615 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37286.82312261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.07472859 PAW double counting = 24110.41405932 -23440.26959762 entropy T*S EENTRO = -0.02322632 eigenvalues EBANDS = -2676.22605330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.57602391 eV energy without entropy = -452.55279759 energy(sigma->0) = -452.56828180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6249587E+01 (-0.9353065E+00) number of electron 325.9999967 magnetization augmentation part 9.5219819 magnetization Broyden mixing: rms(total) = 0.12713E+01 rms(broyden)= 0.12710E+01 rms(prec ) = 0.13857E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 0.4806 0.9595 2.0801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37327.11251069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43481335 PAW double counting = 29255.12235475 -28585.66333211 entropy T*S EENTRO = 0.01715344 eigenvalues EBANDS = -2633.40210372 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.32643695 eV energy without entropy = -446.34359039 energy(sigma->0) = -446.33215476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4763054E+00 (-0.3064717E+01) number of electron 325.9999870 magnetization augmentation part 8.2296067 magnetization Broyden mixing: rms(total) = 0.19353E+01 rms(broyden)= 0.19282E+01 rms(prec ) = 0.21567E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9335 1.9961 1.0226 0.4147 0.3007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37345.84744660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39920906 PAW double counting = 34999.38981903 -34331.05281968 entropy T*S EENTRO = 0.03126974 eigenvalues EBANDS = -2619.99996193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.80274236 eV energy without entropy = -446.83401210 energy(sigma->0) = -446.81316560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2389106E+01 (-0.1589306E+01) number of electron 325.9999929 magnetization augmentation part 9.0066312 magnetization Broyden mixing: rms(total) = 0.92173E+00 rms(broyden)= 0.91439E+00 rms(prec ) = 0.97460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8028 1.9939 1.0202 0.4423 0.2787 0.2787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37351.51232366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.60663161 PAW double counting = 34834.32952035 -34165.43125069 entropy T*S EENTRO = 0.02028447 eigenvalues EBANDS = -2611.70368611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41363601 eV energy without entropy = -444.43392048 energy(sigma->0) = -444.42039750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.4676127E+00 (-0.8557549E-01) number of electron 325.9999925 magnetization augmentation part 9.0135597 magnetization Broyden mixing: rms(total) = 0.86585E+00 rms(broyden)= 0.86543E+00 rms(prec ) = 0.91958E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7738 1.9836 0.9875 0.4568 0.4568 0.4225 0.3352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37351.56586699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.74144632 PAW double counting = 34843.58679702 -34174.68460340 entropy T*S EENTRO = 0.03152994 eigenvalues EBANDS = -2611.33251422 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.94602331 eV energy without entropy = -443.97755325 energy(sigma->0) = -443.95653329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.2872180E+00 (-0.8248135E-01) number of electron 325.9999917 magnetization augmentation part 8.9098631 magnetization Broyden mixing: rms(total) = 0.71733E+00 rms(broyden)= 0.70971E+00 rms(prec ) = 0.76478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7251 1.9690 0.9497 0.5689 0.5689 0.4891 0.2652 0.2652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37354.53495847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.95540073 PAW double counting = 34706.56851764 -34037.62922722 entropy T*S EENTRO = -0.09187080 eigenvalues EBANDS = -2608.20385517 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.65880526 eV energy without entropy = -443.56693446 energy(sigma->0) = -443.62818166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1833496E+00 (-0.7048035E-01) number of electron 325.9999924 magnetization augmentation part 8.9948460 magnetization Broyden mixing: rms(total) = 0.43345E+00 rms(broyden)= 0.43196E+00 rms(prec ) = 0.46402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 1.8683 1.0198 1.0198 0.9154 0.4791 0.4791 0.3013 0.3013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37356.97972323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10397708 PAW double counting = 34624.52799381 -33955.48246101 entropy T*S EENTRO = -0.10267115 eigenvalues EBANDS = -2605.81975923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.47545571 eV energy without entropy = -443.37278456 energy(sigma->0) = -443.44123199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.7136174E-01 (-0.1283286E+00) number of electron 325.9999920 magnetization augmentation part 9.0042950 magnetization Broyden mixing: rms(total) = 0.62137E+00 rms(broyden)= 0.61752E+00 rms(prec ) = 0.65371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8483 2.0075 1.0937 1.0937 0.9248 0.9248 0.5067 0.5067 0.2882 0.2882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.93466014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59595047 PAW double counting = 34496.17379738 -33826.83602816 entropy T*S EENTRO = -0.06812641 eigenvalues EBANDS = -2602.61221512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.40409397 eV energy without entropy = -443.33596756 energy(sigma->0) = -443.38138516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6905958E-01 (-0.2539579E+00) number of electron 325.9999939 magnetization augmentation part 9.1748693 magnetization Broyden mixing: rms(total) = 0.41045E+00 rms(broyden)= 0.39670E+00 rms(prec ) = 0.42268E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8653 2.2486 1.6577 0.7453 0.7453 0.9208 0.7591 0.4980 0.4980 0.2900 0.2900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37361.92799774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.64072982 PAW double counting = 34617.89304782 -33948.44746399 entropy T*S EENTRO = 0.00297336 eigenvalues EBANDS = -2601.77351167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.33503439 eV energy without entropy = -443.33800774 energy(sigma->0) = -443.33602550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.6943178E-02 (-0.2138003E-01) number of electron 325.9999941 magnetization augmentation part 9.2436431 magnetization Broyden mixing: rms(total) = 0.19505E+00 rms(broyden)= 0.19336E+00 rms(prec ) = 0.22238E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8373 2.2828 1.3677 0.9683 0.9683 0.9236 0.6163 0.6163 0.4468 0.4468 0.2869 0.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37362.75057651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79673849 PAW double counting = 34540.43109292 -33870.88791629 entropy T*S EENTRO = -0.07775224 eigenvalues EBANDS = -2601.13075196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.34197756 eV energy without entropy = -443.26422533 energy(sigma->0) = -443.31606015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1060337E-01 (-0.3375529E-01) number of electron 325.9999932 magnetization augmentation part 9.1322580 magnetization Broyden mixing: rms(total) = 0.19670E+00 rms(broyden)= 0.19592E+00 rms(prec ) = 0.20938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 2.4088 1.2682 1.2682 0.7205 0.7205 0.8128 0.8128 0.5705 0.5705 0.2876 0.2876 0.3502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37361.58414926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82742983 PAW double counting = 34609.52389526 -33939.99025885 entropy T*S EENTRO = -0.05761837 eigenvalues EBANDS = -2602.34906755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35258093 eV energy without entropy = -443.29496256 energy(sigma->0) = -443.33337481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.6906188E-02 (-0.5375288E-02) number of electron 325.9999937 magnetization augmentation part 9.1856934 magnetization Broyden mixing: rms(total) = 0.29090E+00 rms(broyden)= 0.29029E+00 rms(prec ) = 0.30764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8878 2.3585 1.6266 1.2602 0.9808 0.9808 0.8846 0.8846 0.5552 0.5552 0.2874 0.2874 0.4648 0.4151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37362.02893582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.84358302 PAW double counting = 34622.24958977 -33952.67769338 entropy T*S EENTRO = -0.03018857 eigenvalues EBANDS = -2601.99303018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35948712 eV energy without entropy = -443.32929855 energy(sigma->0) = -443.34942426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3714867E-01 (-0.3361623E-02) number of electron 325.9999936 magnetization augmentation part 9.1799299 magnetization Broyden mixing: rms(total) = 0.74821E-01 rms(broyden)= 0.68051E-01 rms(prec ) = 0.76062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 2.3769 1.8907 1.8907 0.8427 0.8427 0.8469 0.7074 0.7074 0.5404 0.5404 0.2874 0.2874 0.4452 0.4452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37362.78468022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91028863 PAW double counting = 34577.97288864 -33908.39812530 entropy T*S EENTRO = -0.07841476 eigenvalues EBANDS = -2601.22148347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.32233845 eV energy without entropy = -443.24392369 energy(sigma->0) = -443.29620020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2885490E-01 (-0.1760275E-02) number of electron 325.9999933 magnetization augmentation part 9.1524313 magnetization Broyden mixing: rms(total) = 0.71937E-01 rms(broyden)= 0.70468E-01 rms(prec ) = 0.73405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9225 2.3986 1.5157 1.4085 1.4085 1.1569 0.9138 0.9138 0.7900 0.7900 0.5440 0.5440 0.2874 0.2874 0.4399 0.4399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37362.48860707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91699247 PAW double counting = 34597.88135437 -33928.30565876 entropy T*S EENTRO = -0.07976133 eigenvalues EBANDS = -2601.55270105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35119335 eV energy without entropy = -443.27143202 energy(sigma->0) = -443.32460624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1350453E-02 (-0.1060107E-02) number of electron 325.9999935 magnetization augmentation part 9.1642360 magnetization Broyden mixing: rms(total) = 0.64922E-01 rms(broyden)= 0.63782E-01 rms(prec ) = 0.68749E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9782 2.4600 1.9655 1.9655 1.6478 1.1259 0.9017 0.9017 0.7574 0.7574 0.5314 0.5314 0.6320 0.2874 0.2874 0.4748 0.4234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37361.87156961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89605166 PAW double counting = 34602.08799298 -33932.50852948 entropy T*S EENTRO = -0.06805218 eigenvalues EBANDS = -2602.16562521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35254380 eV energy without entropy = -443.28449162 energy(sigma->0) = -443.32985974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6581837E-03 (-0.2877159E-03) number of electron 325.9999934 magnetization augmentation part 9.1561949 magnetization Broyden mixing: rms(total) = 0.40523E-01 rms(broyden)= 0.40462E-01 rms(prec ) = 0.43187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 2.4361 2.3371 2.3371 1.4461 1.0727 1.0727 0.8421 0.8421 0.7694 0.7694 0.7846 0.5427 0.5427 0.2874 0.2874 0.4433 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37361.26150235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89865512 PAW double counting = 34603.84957827 -33934.26973777 entropy T*S EENTRO = -0.07008472 eigenvalues EBANDS = -2602.77729856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35320198 eV energy without entropy = -443.28311727 energy(sigma->0) = -443.32984041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.3165690E-02 (-0.1781480E-03) number of electron 325.9999934 magnetization augmentation part 9.1507795 magnetization Broyden mixing: rms(total) = 0.47406E-01 rms(broyden)= 0.47379E-01 rms(prec ) = 0.50356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0097 2.4925 2.4925 1.4904 1.4904 1.4991 0.8878 0.8878 1.0853 1.0853 0.7711 0.7711 0.6808 0.5382 0.5382 0.2874 0.2874 0.4573 0.4324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.67008420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89897976 PAW double counting = 34605.77981630 -33936.19317823 entropy T*S EENTRO = -0.06928706 eigenvalues EBANDS = -2603.37980227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35636767 eV energy without entropy = -443.28708062 energy(sigma->0) = -443.33327199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.8372232E-03 (-0.3431893E-03) number of electron 325.9999934 magnetization augmentation part 9.1512523 magnetization Broyden mixing: rms(total) = 0.24876E-01 rms(broyden)= 0.23896E-01 rms(prec ) = 0.25489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0065 2.4418 2.4418 1.8583 1.5624 1.5624 0.8995 0.8995 1.0532 0.8663 0.8663 0.7111 0.7111 0.7084 0.5391 0.5391 0.2874 0.2874 0.4549 0.4338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.92767575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91060429 PAW double counting = 34591.79220393 -33922.20328443 entropy T*S EENTRO = -0.07572473 eigenvalues EBANDS = -2603.13051623 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35720490 eV energy without entropy = -443.28148017 energy(sigma->0) = -443.33196332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2359614E-02 (-0.7935794E-04) number of electron 325.9999934 magnetization augmentation part 9.1527913 magnetization Broyden mixing: rms(total) = 0.21614E-01 rms(broyden)= 0.21565E-01 rms(prec ) = 0.22910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0608 3.1850 2.3580 1.6910 1.6910 1.4257 1.4257 1.0760 1.0760 0.8833 0.8833 0.7820 0.7820 0.7703 0.5390 0.5390 0.2874 0.2874 0.6447 0.4329 0.4566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.82470656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91143641 PAW double counting = 34586.24935784 -33916.65894884 entropy T*S EENTRO = -0.07614213 eigenvalues EBANDS = -2603.23774926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.35956451 eV energy without entropy = -443.28342238 energy(sigma->0) = -443.33418380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.7464080E-03 (-0.7498849E-04) number of electron 325.9999934 magnetization augmentation part 9.1520615 magnetization Broyden mixing: rms(total) = 0.10536E-01 rms(broyden)= 0.10213E-01 rms(prec ) = 0.11295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1222 3.7795 2.5303 2.0020 2.0020 1.5521 1.1707 1.1707 1.2556 0.8915 0.8915 0.7525 0.7525 0.7911 0.7911 0.6910 0.5388 0.5388 0.2874 0.2874 0.4560 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.51876668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90905890 PAW double counting = 34589.42227747 -33919.83560659 entropy T*S EENTRO = -0.07358665 eigenvalues EBANDS = -2603.54087540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36031092 eV energy without entropy = -443.28672427 energy(sigma->0) = -443.33578204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1078462E-02 (-0.5361715E-04) number of electron 325.9999934 magnetization augmentation part 9.1532544 magnetization Broyden mixing: rms(total) = 0.15552E-01 rms(broyden)= 0.15456E-01 rms(prec ) = 0.16185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 4.6480 2.5697 1.9450 1.7957 1.7957 1.1690 1.1690 0.8882 0.8882 1.0351 0.9705 0.9705 0.7667 0.7667 0.7323 0.7323 0.5388 0.5388 0.2874 0.2874 0.4559 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.41388734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90885729 PAW double counting = 34580.52106546 -33910.93829898 entropy T*S EENTRO = -0.07567099 eigenvalues EBANDS = -2603.64064285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36138938 eV energy without entropy = -443.28571840 energy(sigma->0) = -443.33616572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1207345E-03 (-0.2636165E-04) number of electron 325.9999934 magnetization augmentation part 9.1575105 magnetization Broyden mixing: rms(total) = 0.78415E-02 rms(broyden)= 0.77851E-02 rms(prec ) = 0.82775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 4.8601 2.5877 2.1275 1.6915 1.6915 1.3523 1.3523 0.8889 0.8889 1.0561 1.0561 1.0042 0.7625 0.7625 0.6880 0.6757 0.6757 0.5388 0.5388 0.2874 0.2874 0.4560 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.32878490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90735929 PAW double counting = 34578.69620555 -33909.11114229 entropy T*S EENTRO = -0.07524198 eigenvalues EBANDS = -2603.72709382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36151012 eV energy without entropy = -443.28626814 energy(sigma->0) = -443.33642946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.2464433E-03 (-0.6771533E-05) number of electron 325.9999934 magnetization augmentation part 9.1570491 magnetization Broyden mixing: rms(total) = 0.48441E-02 rms(broyden)= 0.48335E-02 rms(prec ) = 0.51519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1809 5.3746 2.4127 2.4127 1.7281 1.7281 1.3275 1.3275 1.0894 1.0894 0.8842 0.8842 0.8256 0.8256 0.7808 0.7808 0.8247 0.7747 0.7290 0.5388 0.5388 0.2874 0.2874 0.4559 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.28630225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90722203 PAW double counting = 34581.59688884 -33912.01221172 entropy T*S EENTRO = -0.07495407 eigenvalues EBANDS = -2603.76958741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36175656 eV energy without entropy = -443.28680249 energy(sigma->0) = -443.33677187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1456810E-03 (-0.4078718E-05) number of electron 325.9999934 magnetization augmentation part 9.1569202 magnetization Broyden mixing: rms(total) = 0.63978E-02 rms(broyden)= 0.63951E-02 rms(prec ) = 0.68201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2439 6.0132 2.5250 2.5250 1.7316 1.7316 1.7073 1.7073 1.1332 1.1332 0.8920 0.8920 1.0321 0.8322 0.8322 0.7623 0.7623 0.8251 0.8251 0.6945 0.5388 0.5388 0.2874 0.2874 0.4559 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.26833988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90820938 PAW double counting = 34583.80701231 -33914.22419569 entropy T*S EENTRO = -0.07513246 eigenvalues EBANDS = -2603.78664393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36190224 eV energy without entropy = -443.28676978 energy(sigma->0) = -443.33685809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1264 total energy-change (2. order) :-0.1083817E-03 (-0.4642490E-05) number of electron 325.9999934 magnetization augmentation part 9.1572738 magnetization Broyden mixing: rms(total) = 0.22726E-02 rms(broyden)= 0.21230E-02 rms(prec ) = 0.23568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 6.5245 2.6353 2.6353 1.7998 1.7998 1.4497 1.4497 1.2675 1.2675 1.1003 1.1003 0.8904 0.8904 0.8134 0.8134 0.7781 0.7781 0.8232 0.8232 0.6919 0.5388 0.5388 0.2874 0.2874 0.4559 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.21786859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90747040 PAW double counting = 34587.50463306 -33917.92222022 entropy T*S EENTRO = -0.07442117 eigenvalues EBANDS = -2603.83679213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36201062 eV energy without entropy = -443.28758945 energy(sigma->0) = -443.33720357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.7690905E-04 (-0.1181241E-05) number of electron 325.9999934 magnetization augmentation part 9.1565846 magnetization Broyden mixing: rms(total) = 0.13116E-02 rms(broyden)= 0.13047E-02 rms(prec ) = 0.14249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 6.9323 2.7779 2.7779 1.8794 1.8794 1.8002 1.5040 1.5040 1.1149 1.1149 0.8911 0.8911 1.0011 1.0011 0.8149 0.8149 0.7680 0.7680 0.8107 0.8107 0.5388 0.5388 0.2874 0.2874 0.6924 0.4559 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.19671415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90787035 PAW double counting = 34588.49240670 -33918.91044742 entropy T*S EENTRO = -0.07457166 eigenvalues EBANDS = -2603.85781938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36208753 eV energy without entropy = -443.28751587 energy(sigma->0) = -443.33723031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2314729E-04 (-0.3852445E-06) number of electron 325.9999934 magnetization augmentation part 9.1562819 magnetization Broyden mixing: rms(total) = 0.72014E-03 rms(broyden)= 0.71693E-03 rms(prec ) = 0.76408E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 7.2002 2.8249 2.5805 2.3218 1.9720 1.9720 1.5637 1.5637 1.1501 1.1501 0.8909 0.8909 1.0142 1.0142 0.7645 0.7645 0.7982 0.7982 0.2874 0.2874 0.5388 0.5388 0.8729 0.8025 0.8025 0.6914 0.4559 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.17159757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90768073 PAW double counting = 34588.65274402 -33919.07040539 entropy T*S EENTRO = -0.07451181 eigenvalues EBANDS = -2603.88320868 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36211068 eV energy without entropy = -443.28759887 energy(sigma->0) = -443.33727341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1352435E-04 (-0.5856323E-06) number of electron 325.9999934 magnetization augmentation part 9.1562104 magnetization Broyden mixing: rms(total) = 0.46204E-03 rms(broyden)= 0.45767E-03 rms(prec ) = 0.47799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 7.2513 3.1340 2.3483 2.3483 1.9066 1.9066 1.6065 1.6065 1.1052 1.1052 0.8909 0.8909 0.9277 0.9277 0.8911 0.8911 0.8091 0.8091 0.7755 0.7755 0.2874 0.2874 0.5388 0.5388 0.8186 0.8186 0.6912 0.4559 0.4332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.15121194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90726779 PAW double counting = 34588.27329393 -33918.69056623 entropy T*S EENTRO = -0.07446263 eigenvalues EBANDS = -2603.90363314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36212420 eV energy without entropy = -443.28766157 energy(sigma->0) = -443.33730332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.3250963E-05 (-0.1113700E-06) number of electron 325.9999934 magnetization augmentation part 9.1562104 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22679.39531382 -Hartree energ DENC = -37360.14470094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90717597 PAW double counting = 34588.33943611 -33918.75693559 entropy T*S EENTRO = -0.07443835 eigenvalues EBANDS = -2603.90985267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.36212745 eV energy without entropy = -443.28768910 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-.107E+02 0.137E-02 0.284E-02 0.981E-03 0.863E+02 -.851E+03 -.127E+03 -.884E+02 0.875E+03 0.130E+03 0.198E+01 -.258E+02 -.294E+01 0.136E-02 -.232E-02 -.163E-02 -.177E+03 -.813E+03 0.245E+03 0.181E+03 0.818E+03 -.249E+03 -.304E+01 -.610E+01 0.331E+01 -.126E-02 -.124E-02 0.292E-02 ----------------------------------------------------------------------------------------------- -.851E+02 0.276E+02 0.253E+02 0.114E-12 -.114E-11 -.853E-13 0.851E+02 -.277E+02 -.252E+02 0.435E-02 0.380E-01 -.279E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50174 7.77965 0.68188 -0.000080 0.001056 -0.002938 6.50521 9.75467 4.81848 0.001007 -0.007508 -0.000597 0.75355 7.77672 2.09111 -0.000697 -0.004338 0.002764 0.75563 9.70474 3.44401 -0.003041 -0.002372 0.000894 6.56409 13.71134 4.72591 -0.021336 0.176567 0.179588 0.79027 13.60869 3.32685 0.009376 -0.022321 -0.016325 6.49899 11.61070 0.71257 0.001570 -0.030304 0.018627 6.47410 5.80800 4.79144 0.005860 0.008486 -0.001227 0.75982 11.60771 2.08778 -0.000573 0.003298 -0.004065 0.72622 5.78988 3.40262 0.003509 0.004753 0.002026 2.59042 16.66711 5.67773 0.134739 -0.180910 0.428401 6.50362 7.79345 6.11755 0.003442 -0.004617 0.000315 6.50732 9.71905 10.17682 -0.000894 0.002555 0.001881 0.75526 7.80738 7.52033 0.001953 -0.010117 0.002524 0.76325 9.78803 8.80372 -0.007104 -0.039600 0.019474 6.51355 13.59758 10.29465 -0.164836 0.029275 0.001073 0.75433 13.64825 8.95012 0.162521 2.282155 -1.064327 6.51648 11.75228 6.08817 -0.017185 0.006401 -0.001962 6.47452 5.78838 10.21631 0.003986 0.005748 -0.007309 0.76251 11.76858 7.49784 -0.016519 -0.060435 -0.036263 0.72747 5.81242 8.83134 0.005624 0.001942 0.003766 2.66946 7.77938 0.68289 0.000535 -0.002808 -0.005455 2.67589 9.74368 4.81206 -0.009878 0.005767 0.005332 4.58583 7.78083 2.08994 0.001106 -0.002553 0.007333 4.59273 9.70991 3.44297 0.000845 -0.011012 0.014031 2.70550 13.65221 4.69524 0.045837 0.331591 0.191932 4.64424 13.64954 3.35389 0.001168 -0.034451 -0.065488 2.68989 11.60736 0.72519 -0.001593 -0.008105 0.009889 2.64245 5.80199 4.79030 0.003976 0.008570 -0.001030 4.60178 11.63382 2.12026 0.012520 -0.045885 -0.047281 4.55855 5.79285 3.40199 0.003584 0.007876 0.003201 2.66898 7.78667 6.11696 0.004859 -0.002885 -0.006202 2.67963 9.71979 10.18083 -0.003033 0.005944 0.010319 4.58613 7.79861 7.51506 0.000968 -0.003909 0.004197 4.59298 9.77212 8.80211 0.000540 0.004478 -0.006321 2.68287 13.59203 10.30981 0.007367 0.048140 -0.046775 4.58476 13.67635 8.91592 -0.044844 0.063371 0.004715 2.68281 11.72953 6.09717 -0.000967 0.047143 0.005532 2.64267 5.78821 10.21743 0.005212 0.004447 -0.006789 4.60029 11.75605 7.49806 0.002314 0.020987 0.025372 4.55817 5.80768 8.83118 0.006128 0.003963 0.000960 4.61696 16.71536 8.04161 -0.016642 0.130475 -0.177671 2.69353 15.00497 5.65527 0.198549 0.504030 -0.250811 0.85982 14.92999 2.28970 -0.030729 0.020506 -0.020616 2.55867 4.50436 5.86408 -0.003918 -0.003990 0.001489 0.64128 4.48235 2.34069 -0.006856 -0.006718 -0.003746 2.77299 14.91501 0.50111 -0.008906 -0.026787 0.038521 0.92134 15.20262 8.18713 2.114920 -3.777529 1.897732 2.55783 4.48363 0.44549 -0.006785 -0.005512 0.000579 0.64364 4.52686 7.74341 -0.006833 -0.008573 -0.003635 6.54063 15.04973 5.70762 0.028370 -0.107068 -0.139977 4.71287 14.93726 2.27566 -0.067959 0.007142 0.027053 6.38942 4.51229 5.86762 -0.004981 -0.002840 0.000422 4.47518 4.48584 2.33935 -0.005960 -0.003186 -0.001400 6.60754 14.92911 0.47648 -0.034740 -0.000940 0.072532 4.54201 15.07532 8.04730 0.029994 0.026574 0.053153 6.39055 4.48417 0.44477 -0.006252 -0.003694 0.001079 4.47386 4.52016 7.74556 -0.005580 -0.008300 -0.002834 0.09413 15.03404 1.63740 0.017150 -0.002807 0.012163 7.14963 4.42749 6.51963 0.006557 -0.003957 0.000662 1.39973 4.39169 1.68925 0.006871 -0.004473 -0.003823 2.00792 15.03310 1.15318 0.032560 0.003824 -0.044622 0.34083 15.84566 7.85661 -2.072097 1.537111 -0.704368 7.14835 4.39472 1.09742 0.007757 -0.005977 0.001567 1.40516 4.43554 7.09399 0.007843 -0.006876 -0.005182 7.24533 15.73508 5.68578 -0.100803 -0.065357 -0.078345 3.93502 15.04267 1.63392 0.040100 -0.011870 0.058212 3.31777 4.41877 6.51684 0.009246 -0.003732 0.001452 5.23309 4.39533 1.68707 0.007011 -0.003862 -0.002428 5.84394 15.03341 1.13704 0.043888 0.016266 -0.051153 3.31652 4.39392 1.09684 0.006491 -0.004387 0.003119 5.23490 4.43285 7.09480 0.007537 -0.007275 -0.003611 3.42670 18.72925 6.99451 -0.463080 1.587888 0.655893 3.55302 17.39745 6.89703 -0.230978 -0.182664 -0.514484 6.15333 17.10561 7.81381 -0.039897 -0.011431 0.010053 2.71148 17.22134 4.19113 0.129788 -0.227723 0.106169 4.23738 17.23920 9.49769 0.047411 -0.039833 0.058127 1.03543 16.91190 6.04667 -0.262537 0.147082 -0.117733 3.27790 19.91576 7.22043 -0.161421 -1.520248 0.192837 4.39042 18.87951 5.61437 0.656946 -0.523670 -0.690164 ----------------------------------------------------------------------------------- total drift: -0.000219 -0.011636 0.051388 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.3621274532 eV energy without entropy= -443.2876891011 energy(sigma->0) = -443.33731467 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.921 0.162 1.788 6 0.709 0.930 0.153 1.792 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.623 0.927 0.459 2.009 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 0.710 0.930 0.154 1.794 17 0.705 0.885 0.136 1.726 18 0.726 0.920 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.920 0.056 1.702 21 0.706 0.915 0.149 1.771 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 0.933 0.062 1.718 26 0.705 0.915 0.164 1.783 27 0.710 0.923 0.152 1.785 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.709 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.926 0.153 1.789 37 0.704 0.913 0.167 1.784 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.916 0.149 1.771 42 0.626 0.949 0.482 2.057 43 1.238 2.953 0.005 4.197 44 1.247 2.936 0.009 4.192 45 1.247 2.933 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.236 2.954 0.009 4.199 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.939 0.010 4.192 52 1.247 2.935 0.009 4.191 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.237 2.968 0.005 4.210 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 0.142 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 0.163 0.007 0.001 0.170 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 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 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 0.100 0.004 0.000 0.104 74 0.996 2.104 0.007 3.107 75 1.473 3.752 0.005 5.231 76 1.476 3.745 0.006 5.227 77 1.475 3.749 0.006 5.229 78 1.471 3.759 0.005 5.235 79 1.483 3.651 0.003 5.136 80 1.498 3.579 0.001 5.079 -------------------------------------------------- tot 61.80 110.25 4.96 177.00 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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): 860.212 User time (sec): 858.268 System time (sec): 1.944 Elapsed time (sec): 860.250 Maximum memory used (kb): 1608836. Average memory used (kb): N/A Minor page faults: 190704 Major page faults: 0 Voluntary context switches: 9187