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 10:40:01 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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.345 0.657 0.520- 76 1.62 43 1.71 74 1.73 78 1.74 80 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.542 0.821- 48 1.62 20 2.39 16 2.39 36 2.40 18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 38 2.38 18 2.38 17 2.39 15 2.39 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.349 0.540 0.435- 43 1.64 6 2.36 38 2.37 27 2.37 27 0.607 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.39 28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.40 38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.593 0.663 0.742- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.322 0.590 0.530- 26 1.64 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.781- 63 1.00 17 1.62 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.541- 66 0.99 5 1.64 52 0.618 0.591 0.208- 67 1.01 27 1.68 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.108 0.627 0.706- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.954 0.622 0.537- 51 0.99 67 0.515 0.596 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.753 0.647- 79 0.96 74 0.452 0.688 0.639- 42 1.68 11 1.73 75 0.790 0.681 0.722- 42 1.59 76 0.269 0.683 0.394- 11 1.62 77 0.540 0.680 0.878- 42 1.60 78 0.140 0.663 0.588- 11 1.74 79 0.437 0.790 0.662- 73 0.96 80 0.552 0.658 0.453- 11 1.75 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) 0.849583450 0.308089790 0.062310010 0.850280070 0.385396270 0.444227260 0.099522860 0.307744690 0.192307610 0.099776530 0.383673230 0.317592070 0.860730300 0.543161770 0.439555610 0.102958090 0.537725180 0.304581840 0.846779450 0.459291070 0.066777050 0.845980040 0.230146120 0.442245790 0.099286480 0.458702700 0.191878640 0.095689970 0.229343120 0.313600540 0.345038450 0.656792450 0.519946520 0.850333900 0.308384130 0.565139220 0.849368110 0.384867460 0.938946470 0.099887400 0.309791620 0.694866580 0.100824280 0.388491990 0.813233850 0.852796190 0.537720910 0.950800850 0.104375880 0.542393660 0.821014330 0.851520520 0.464510820 0.560006780 0.845977460 0.229387160 0.942474810 0.101461870 0.466673430 0.690167280 0.096149770 0.230633060 0.814934060 0.349699130 0.308127910 0.062476240 0.350397640 0.384654110 0.443333780 0.599727710 0.308365410 0.192328280 0.600818980 0.384399490 0.317857560 0.348903940 0.539885490 0.435477700 0.606592080 0.543208400 0.314084140 0.354631670 0.459022790 0.069254020 0.345493210 0.229738480 0.442135910 0.602292210 0.462019930 0.200935390 0.595805320 0.229915730 0.313896560 0.349069020 0.307880760 0.564885000 0.351680970 0.385019300 0.939605350 0.599554780 0.308835230 0.693494750 0.600436680 0.387019870 0.811875970 0.354515250 0.537216950 0.953672650 0.601186110 0.541720490 0.818499700 0.351645030 0.463084660 0.560433790 0.346211750 0.229415990 0.942655740 0.601605110 0.465115940 0.690402170 0.595991680 0.230130800 0.814617580 0.593462280 0.662563910 0.742107680 0.321770190 0.589783420 0.529727570 0.113243610 0.589633370 0.208289030 0.334849080 0.178102220 0.540211000 0.084574510 0.177577760 0.215934740 0.363679190 0.589669530 0.046710020 0.109410420 0.604121660 0.780883210 0.334908860 0.177924350 0.041050100 0.085095630 0.180125210 0.713805380 0.874423500 0.591091030 0.541018330 0.617918690 0.591382980 0.208211360 0.834581130 0.178662120 0.540707800 0.585057390 0.178256370 0.215903070 0.861993810 0.590312150 0.043520540 0.595545730 0.597140500 0.742742640 0.834896500 0.177897340 0.040870470 0.584767220 0.179349200 0.714255090 0.013172540 0.594459120 0.148614630 0.933726750 0.175394330 0.600911480 0.183553340 0.174035080 0.155811670 0.263411500 0.594235830 0.107147780 0.108143410 0.627312560 0.705825100 0.933871900 0.174246720 0.100990850 0.184599320 0.176240790 0.654048420 0.954178260 0.621605320 0.536509360 0.515427480 0.595855780 0.150324540 0.433803210 0.174770200 0.600512870 0.684043580 0.174608580 0.155806810 0.763314960 0.594369430 0.105726980 0.433922970 0.174412130 0.101167580 0.684088150 0.175813330 0.654231800 0.441698450 0.752733470 0.646734700 0.452269830 0.688168830 0.639273170 0.790109040 0.680873860 0.721691860 0.269313710 0.682718420 0.393705880 0.539729190 0.680251800 0.878250040 0.139993590 0.662868210 0.587596910 0.436679460 0.789863790 0.661998250 0.552234970 0.658305250 0.452893140 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) 0.84958345 0.30808979 0.06231001 0.85028007 0.38539627 0.44422726 0.09952286 0.30774469 0.19230761 0.09977653 0.38367323 0.31759207 0.86073030 0.54316177 0.43955561 0.10295809 0.53772518 0.30458184 0.84677945 0.45929107 0.06677705 0.84598004 0.23014612 0.44224579 0.09928648 0.45870270 0.19187864 0.09568997 0.22934312 0.31360054 0.34503845 0.65679245 0.51994652 0.85033390 0.30838413 0.56513922 0.84936811 0.38486746 0.93894647 0.09988740 0.30979162 0.69486658 0.10082428 0.38849199 0.81323385 0.85279619 0.53772091 0.95080085 0.10437588 0.54239366 0.82101433 0.85152052 0.46451082 0.56000678 0.84597746 0.22938716 0.94247481 0.10146187 0.46667343 0.69016728 0.09614977 0.23063306 0.81493406 0.34969913 0.30812791 0.06247624 0.35039764 0.38465411 0.44333378 0.59972771 0.30836541 0.19232828 0.60081898 0.38439949 0.31785756 0.34890394 0.53988549 0.43547770 0.60659208 0.54320840 0.31408414 0.35463167 0.45902279 0.06925402 0.34549321 0.22973848 0.44213591 0.60229221 0.46201993 0.20093539 0.59580532 0.22991573 0.31389656 0.34906902 0.30788076 0.56488500 0.35168097 0.38501930 0.93960535 0.59955478 0.30883523 0.69349475 0.60043668 0.38701987 0.81187597 0.35451525 0.53721695 0.95367265 0.60118611 0.54172049 0.81849970 0.35164503 0.46308466 0.56043379 0.34621175 0.22941599 0.94265574 0.60160511 0.46511594 0.69040217 0.59599168 0.23013080 0.81461758 0.59346228 0.66256391 0.74210768 0.32177019 0.58978342 0.52972757 0.11324361 0.58963337 0.20828903 0.33484908 0.17810222 0.54021100 0.08457451 0.17757776 0.21593474 0.36367919 0.58966953 0.04671002 0.10941042 0.60412166 0.78088321 0.33490886 0.17792435 0.04105010 0.08509563 0.18012521 0.71380538 0.87442350 0.59109103 0.54101833 0.61791869 0.59138298 0.20821136 0.83458113 0.17866212 0.54070780 0.58505739 0.17825637 0.21590307 0.86199381 0.59031215 0.04352054 0.59554573 0.59714050 0.74274264 0.83489650 0.17789734 0.04087047 0.58476722 0.17934920 0.71425509 0.01317254 0.59445912 0.14861463 0.93372675 0.17539433 0.60091148 0.18355334 0.17403508 0.15581167 0.26341150 0.59423583 0.10714778 0.10814341 0.62731256 0.70582510 0.93387190 0.17424672 0.10099085 0.18459932 0.17624079 0.65404842 0.95417826 0.62160532 0.53650936 0.51542748 0.59585578 0.15032454 0.43380321 0.17477020 0.60051287 0.68404358 0.17460858 0.15580681 0.76331496 0.59436943 0.10572698 0.43392297 0.17441213 0.10116758 0.68408815 0.17581333 0.65423180 0.44169845 0.75273347 0.64673470 0.45226983 0.68816883 0.63927317 0.79010904 0.68087386 0.72169186 0.26931371 0.68271842 0.39370588 0.53972919 0.68025180 0.87825004 0.13999359 0.66286821 0.58759691 0.43667946 0.78986379 0.66199825 0.55223497 0.65830525 0.45289314 position of ions in cartesian coordinates (Angst): 6.51044294 7.80274364 0.67526978 6.51578120 9.76062301 4.81420632 0.76265363 7.79400357 2.08408757 0.76459753 9.71698496 3.44182784 6.59586236 13.75622362 4.76357843 0.78897814 13.61853545 3.30083259 6.48895560 11.63209750 0.72368025 6.48282964 5.82872666 4.79273261 0.76084222 11.61719632 2.07943871 0.73328181 5.80838973 3.39857059 2.64406415 16.63405695 5.63479562 6.51619371 7.81019815 6.12456066 6.50879276 9.74723027 10.17560702 0.76544713 7.84584453 7.53044979 0.77262654 9.83902584 8.81322667 6.53506248 13.61842731 10.30407602 0.79984281 13.73677031 8.89754576 6.52528690 11.76429393 6.06893908 6.48280987 5.80950509 10.21384456 0.77751246 11.81906462 7.47952226 0.73680530 5.84105900 8.83165229 2.67977940 7.80370907 0.67707126 2.68513216 9.74182692 4.80452344 4.59577341 7.80972405 2.08431158 4.60413593 9.73537836 3.44470502 2.67368578 13.67324790 4.71938506 4.64837577 13.75740458 3.40381149 2.71757795 11.62530298 0.75052382 2.64754902 5.81840269 4.79154181 4.61542543 11.70120915 2.17758906 4.56571575 5.82289176 3.40177863 2.67495081 7.79744970 6.12180562 2.69496644 9.75107580 10.18274748 4.59444823 7.82162280 7.51558291 4.60120632 9.80174263 8.79851097 2.71668581 13.60566392 10.33519846 4.60694928 13.71972147 8.87029406 2.69469103 11.72817472 6.07356670 2.65305526 5.81023525 10.21580534 4.61016012 11.77961932 7.48206782 4.56714384 5.82833867 8.82822252 4.54776080 16.78022610 8.04241388 2.46575714 14.93697285 5.74079541 0.86779711 14.93317266 2.25728237 2.56598198 4.51065244 5.85440706 0.64810293 4.49736987 2.34014092 2.78691000 14.93408845 0.50620863 0.83842299 15.30010599 8.46263438 2.56644009 4.50614767 0.44487061 0.65209632 4.56188709 7.73569449 6.70079472 14.97008964 5.86315631 4.73517271 14.97748363 2.25644064 6.39547866 4.52483258 5.85979101 4.48335329 4.51455648 2.33979770 6.60554477 14.95036357 0.47164341 4.56372648 15.12329973 8.04929510 6.39789537 4.50546361 0.44292391 4.48112968 4.54223371 7.74056812 0.10094249 15.05539056 1.61057539 7.15524146 4.44207188 6.51223395 1.40658760 4.40764724 1.68857158 2.01854867 15.04973548 1.16118835 0.82871377 15.88744336 7.64921012 7.15635376 4.41300728 1.09446410 1.41460305 4.46350950 7.08809278 7.31196342 15.74290066 5.81429143 3.94977232 15.09076266 1.62910612 3.32427738 4.42626504 6.50791411 5.24189436 4.42217182 1.68851891 5.84935887 15.05311906 1.14579077 3.32519511 4.41719649 1.09637937 5.24223590 4.45268356 7.09008012 3.38477939 19.06387841 7.00883209 3.46578893 17.42870142 6.92796955 6.05468458 17.24394755 7.82116233 2.06377789 17.29066325 4.26669299 4.13599876 17.22819314 9.51782403 1.07278488 16.78793286 6.36794049 3.34631837 20.00424832 7.17424715 4.23183180 16.67237042 4.90812071 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2364 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2096997E+04 (-0.1161140E+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 = 24226.88986939 -Hartree energ DENC = -38402.00815501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28582613 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00129560 eigenvalues EBANDS = -538.25653862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.99705918 eV energy without entropy = 2096.99835478 energy(sigma->0) = 2096.99749105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2239250E+04 (-0.2149837E+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 = 24226.88986939 -Hartree energ DENC = -38402.00815501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28582613 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02120696 eigenvalues EBANDS = -2777.52950688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.25340652 eV energy without entropy = -142.27461348 energy(sigma->0) = -142.26047550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3238790E+03 (-0.3204813E+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 = 24226.88986939 -Hartree energ DENC = -38402.00815501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28582613 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01458963 eigenvalues EBANDS = -3101.37268611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.13238234 eV energy without entropy = -466.11779271 energy(sigma->0) = -466.12751913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1286580E+02 (-0.1281578E+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 = 24226.88986939 -Hartree energ DENC = -38402.00815501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28582613 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01566975 eigenvalues EBANDS = -3114.23740183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.99817818 eV energy without entropy = -478.98250843 energy(sigma->0) = -478.99295493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4491413E+00 (-0.4489185E+00) number of electron 325.9999920 magnetization augmentation part 12.2064338 magnetization Broyden mixing: rms(total) = 0.42670E+01 rms(broyden)= 0.42637E+01 rms(prec ) = 0.44518E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38402.00815501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28582613 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01570384 eigenvalues EBANDS = -3114.68650899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.44731943 eV energy without entropy = -479.43161559 energy(sigma->0) = -479.44208482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3212282E+02 (-0.1432872E+02) number of electron 325.9999923 magnetization augmentation part 9.4347454 magnetization Broyden mixing: rms(total) = 0.27019E+01 rms(broyden)= 0.26999E+01 rms(prec ) = 0.27611E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38807.15040289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51388136 PAW double counting = 19884.31218567 -19215.33088080 entropy T*S EENTRO = 0.00759139 eigenvalues EBANDS = -2697.44861399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.32449565 eV energy without entropy = -447.33208705 energy(sigma->0) = -447.32702612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1307282E+01 (-0.6611899E+01) number of electron 325.9999948 magnetization augmentation part 9.1098365 magnetization Broyden mixing: rms(total) = 0.13554E+01 rms(broyden)= 0.13536E+01 rms(prec ) = 0.14226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 1.1983 0.7976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38860.24577973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49079785 PAW double counting = 26833.84765042 -26164.87932472 entropy T*S EENTRO = -0.01008205 eigenvalues EBANDS = -2649.60678337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.63177799 eV energy without entropy = -448.62169594 energy(sigma->0) = -448.62841731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.2061416E+01 (-0.7844230E+00) number of electron 325.9999926 magnetization augmentation part 9.0111597 magnetization Broyden mixing: rms(total) = 0.99707E+00 rms(broyden)= 0.99461E+00 rms(prec ) = 0.10771E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0208 1.2827 1.2827 0.4971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38868.83552431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07934851 PAW double counting = 30775.13209717 -30105.78425259 entropy T*S EENTRO = 0.02123010 eigenvalues EBANDS = -2641.95500459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.57036212 eV energy without entropy = -446.59159221 energy(sigma->0) = -446.57743882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2637977E+00 (-0.2083641E+01) number of electron 325.9999945 magnetization augmentation part 9.4234962 magnetization Broyden mixing: rms(total) = 0.55585E+00 rms(broyden)= 0.55164E+00 rms(prec ) = 0.64050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 2.2436 0.9654 0.9654 0.4148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38885.13413000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35864122 PAW double counting = 32820.95810072 -32151.41278874 entropy T*S EENTRO = -0.00861955 eigenvalues EBANDS = -2627.36710708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.83415983 eV energy without entropy = -446.82554028 energy(sigma->0) = -446.83128665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) : 0.9544293E+00 (-0.9380831E-01) number of electron 325.9999930 magnetization augmentation part 9.1976301 magnetization Broyden mixing: rms(total) = 0.29255E+00 rms(broyden)= 0.28971E+00 rms(prec ) = 0.32207E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1257 2.3032 1.0541 1.0541 0.8319 0.3850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.04554104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51097898 PAW double counting = 34978.68938351 -34309.40331054 entropy T*S EENTRO = -0.04609331 eigenvalues EBANDS = -2597.35689168 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87973050 eV energy without entropy = -445.83363718 energy(sigma->0) = -445.86436606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2897278E-01 (-0.1473112E+00) number of electron 325.9999944 magnetization augmentation part 9.2937168 magnetization Broyden mixing: rms(total) = 0.28633E+00 rms(broyden)= 0.28421E+00 rms(prec ) = 0.33426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.2772 1.4030 0.9483 0.9483 0.5068 0.3495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38921.16149412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91239373 PAW double counting = 35033.92664476 -34364.59729270 entropy T*S EENTRO = -0.04141589 eigenvalues EBANDS = -2593.71928266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90870328 eV energy without entropy = -445.86728739 energy(sigma->0) = -445.89489798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1493551E-01 (-0.1256526E+00) number of electron 325.9999932 magnetization augmentation part 9.1385028 magnetization Broyden mixing: rms(total) = 0.27417E+00 rms(broyden)= 0.27179E+00 rms(prec ) = 0.30728E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 2.2348 2.2348 0.9116 0.9116 0.9337 0.5011 0.3297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38919.74057669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01830503 PAW double counting = 34958.91125803 -34289.54297257 entropy T*S EENTRO = -0.04893619 eigenvalues EBANDS = -2595.26258898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89376777 eV energy without entropy = -445.84483158 energy(sigma->0) = -445.87745571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) :-0.4286629E-01 (-0.1438745E+00) number of electron 325.9999945 magnetization augmentation part 9.3204588 magnetization Broyden mixing: rms(total) = 0.35886E+00 rms(broyden)= 0.35661E+00 rms(prec ) = 0.41380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 2.3868 2.3868 0.9074 0.9074 0.7953 0.7953 0.4388 0.3028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38918.83295544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86708083 PAW double counting = 34681.37513106 -34011.88279789 entropy T*S EENTRO = -0.02731140 eigenvalues EBANDS = -2596.20752481 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93663407 eV energy without entropy = -445.90932266 energy(sigma->0) = -445.92753027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.8709020E-01 (-0.3540262E-01) number of electron 325.9999937 magnetization augmentation part 9.2300548 magnetization Broyden mixing: rms(total) = 0.42662E-01 rms(broyden)= 0.38259E-01 rms(prec ) = 0.46347E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 2.5114 2.5114 1.0408 0.9396 0.9396 0.7315 0.7315 0.4283 0.2994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38918.07661903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95265529 PAW double counting = 34638.20838851 -33968.71408291 entropy T*S EENTRO = -0.07114322 eigenvalues EBANDS = -2596.92048610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84954387 eV energy without entropy = -445.77840065 energy(sigma->0) = -445.82582946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1493968E-01 (-0.4684899E-02) number of electron 325.9999934 magnetization augmentation part 9.1974320 magnetization Broyden mixing: rms(total) = 0.11153E+00 rms(broyden)= 0.11062E+00 rms(prec ) = 0.12693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0913 2.5905 2.5905 1.1488 0.8652 0.8652 0.7864 0.7864 0.5029 0.4735 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.78246108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98656786 PAW double counting = 34612.73666818 -33943.22754975 entropy T*S EENTRO = -0.06923634 eigenvalues EBANDS = -2597.28021601 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86448355 eV energy without entropy = -445.79524721 energy(sigma->0) = -445.84140477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.5209857E-02 (-0.1132130E-02) number of electron 325.9999936 magnetization augmentation part 9.2174322 magnetization Broyden mixing: rms(total) = 0.37895E-01 rms(broyden)= 0.37772E-01 rms(prec ) = 0.43293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0919 2.7784 2.4369 1.2817 0.9752 0.9752 0.9322 0.6713 0.6713 0.5568 0.4304 0.3020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.82848453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99911749 PAW double counting = 34583.70573413 -33914.18713815 entropy T*S EENTRO = -0.07349316 eigenvalues EBANDS = -2597.24675307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85927369 eV energy without entropy = -445.78578053 energy(sigma->0) = -445.83477597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1607442E-02 (-0.2174969E-03) number of electron 325.9999936 magnetization augmentation part 9.2203734 magnetization Broyden mixing: rms(total) = 0.21973E-01 rms(broyden)= 0.21918E-01 rms(prec ) = 0.25771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 2.8408 2.2481 2.2481 0.9427 0.9427 0.7962 0.7962 0.7459 0.6144 0.6144 0.4433 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.92913124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02627023 PAW double counting = 34576.83412360 -33907.31538643 entropy T*S EENTRO = -0.07416254 eigenvalues EBANDS = -2597.17433836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86088113 eV energy without entropy = -445.78671860 energy(sigma->0) = -445.83616029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2901427E-02 (-0.2086780E-03) number of electron 325.9999937 magnetization augmentation part 9.2298333 magnetization Broyden mixing: rms(total) = 0.22035E-01 rms(broyden)= 0.21744E-01 rms(prec ) = 0.25836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1619 3.1204 2.3345 2.3345 0.9041 0.9041 0.9806 0.9806 0.8147 0.8147 0.5854 0.5854 0.4426 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38918.07660623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04972412 PAW double counting = 34580.33459355 -33910.82387299 entropy T*S EENTRO = -0.07549023 eigenvalues EBANDS = -2597.04387438 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86378256 eV energy without entropy = -445.78829233 energy(sigma->0) = -445.83861915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1721631E-02 (-0.6287256E-04) number of electron 325.9999937 magnetization augmentation part 9.2273341 magnetization Broyden mixing: rms(total) = 0.90911E-02 rms(broyden)= 0.90816E-02 rms(prec ) = 0.11121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1875 3.1992 2.4405 2.4405 1.1600 1.1600 0.9663 0.9663 0.7933 0.7933 0.7488 0.6058 0.6058 0.4431 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.57058153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03760021 PAW double counting = 34561.37341497 -33891.85959655 entropy T*S EENTRO = -0.07532977 eigenvalues EBANDS = -2597.54275513 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86550419 eV energy without entropy = -445.79017442 energy(sigma->0) = -445.84039427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1960532E-02 (-0.8206078E-04) number of electron 325.9999936 magnetization augmentation part 9.2276187 magnetization Broyden mixing: rms(total) = 0.39183E-02 rms(broyden)= 0.38488E-02 rms(prec ) = 0.45950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2350 3.9062 2.3541 2.3541 1.4798 1.0974 1.0974 0.9680 0.9680 0.8043 0.8043 0.7149 0.6156 0.6156 0.4427 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.15319305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02833709 PAW double counting = 34560.30574693 -33890.79204587 entropy T*S EENTRO = -0.07477932 eigenvalues EBANDS = -2597.95327410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86746472 eV energy without entropy = -445.79268540 energy(sigma->0) = -445.84253828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1166808E-02 (-0.2427424E-04) number of electron 325.9999936 magnetization augmentation part 9.2242108 magnetization Broyden mixing: rms(total) = 0.82937E-02 rms(broyden)= 0.82504E-02 rms(prec ) = 0.94875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2989 4.1325 2.4180 2.4180 2.4093 1.0870 1.0870 1.0762 1.0762 0.8013 0.8013 0.7501 0.7501 0.6153 0.6153 0.4428 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.12192241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03909270 PAW double counting = 34563.10359749 -33893.59096283 entropy T*S EENTRO = -0.07459652 eigenvalues EBANDS = -2597.99558356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86863153 eV energy without entropy = -445.79403501 energy(sigma->0) = -445.84376602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.6966630E-03 (-0.1986545E-04) number of electron 325.9999936 magnetization augmentation part 9.2256100 magnetization Broyden mixing: rms(total) = 0.16222E-02 rms(broyden)= 0.15463E-02 rms(prec ) = 0.18466E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 5.2758 3.0356 2.2105 2.2105 1.0343 1.0343 0.9690 0.9690 0.9704 0.9704 0.8245 0.8245 0.6696 0.6299 0.6299 0.4428 0.3026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38917.01555442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03719963 PAW double counting = 34571.74784592 -33902.23394856 entropy T*S EENTRO = -0.07469197 eigenvalues EBANDS = -2598.10192240 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86932819 eV energy without entropy = -445.79463623 energy(sigma->0) = -445.84443087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3280978E-03 (-0.5241236E-05) number of electron 325.9999936 magnetization augmentation part 9.2265883 magnetization Broyden mixing: rms(total) = 0.38618E-02 rms(broyden)= 0.38467E-02 rms(prec ) = 0.43961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3916 5.9645 2.9330 2.2426 2.2426 1.1801 1.1801 1.0671 1.0671 1.0466 1.0466 0.8008 0.8008 0.3026 0.4428 0.7452 0.7452 0.6202 0.6202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.93294642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03508708 PAW double counting = 34571.52542902 -33902.01230798 entropy T*S EENTRO = -0.07486475 eigenvalues EBANDS = -2598.18179683 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86965629 eV energy without entropy = -445.79479154 energy(sigma->0) = -445.84470137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1537122E-03 (-0.4060821E-05) number of electron 325.9999936 magnetization augmentation part 9.2264984 magnetization Broyden mixing: rms(total) = 0.24926E-02 rms(broyden)= 0.24919E-02 rms(prec ) = 0.28476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 6.1333 3.0830 2.2136 2.2136 1.3077 1.3077 1.0035 1.0035 0.9424 0.9424 0.8148 0.8148 0.3026 0.8841 0.4428 0.7410 0.7410 0.6224 0.6224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.86171997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03294281 PAW double counting = 34569.62382610 -33900.11045162 entropy T*S EENTRO = -0.07492764 eigenvalues EBANDS = -2598.25122328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86981000 eV energy without entropy = -445.79488236 energy(sigma->0) = -445.84483412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.7432248E-04 (-0.1574193E-05) number of electron 325.9999936 magnetization augmentation part 9.2256533 magnetization Broyden mixing: rms(total) = 0.11018E-02 rms(broyden)= 0.10701E-02 rms(prec ) = 0.12484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4460 6.8695 2.9023 2.4144 2.4144 1.9170 1.0963 1.0963 1.1257 1.1257 0.9953 0.9953 0.8062 0.8062 0.3026 0.8416 0.8416 0.4428 0.6248 0.6248 0.6765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.84503802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03309920 PAW double counting = 34570.88647744 -33901.37272216 entropy T*S EENTRO = -0.07482807 eigenvalues EBANDS = -2598.26861630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86988433 eV energy without entropy = -445.79505625 energy(sigma->0) = -445.84494164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.9631557E-04 (-0.1894387E-05) number of electron 325.9999936 magnetization augmentation part 9.2258507 magnetization Broyden mixing: rms(total) = 0.53963E-03 rms(broyden)= 0.53782E-03 rms(prec ) = 0.58081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 7.2549 3.3289 2.5905 2.0490 2.0490 1.2784 1.2784 0.9873 0.9873 0.9848 0.9848 0.3026 0.8068 0.8068 0.8771 0.8771 0.4428 0.8096 0.6248 0.6248 0.6803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.83472921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03367062 PAW double counting = 34570.90480780 -33901.39033608 entropy T*S EENTRO = -0.07483725 eigenvalues EBANDS = -2598.28030012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86998064 eV energy without entropy = -445.79514339 energy(sigma->0) = -445.84503489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3547848E-04 (-0.3650924E-06) number of electron 325.9999936 magnetization augmentation part 9.2256123 magnetization Broyden mixing: rms(total) = 0.78865E-03 rms(broyden)= 0.78665E-03 rms(prec ) = 0.90004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 7.5623 3.2333 2.7849 2.3164 1.8203 1.2863 1.2863 1.0135 1.0135 1.0307 1.0307 0.9767 0.9767 0.8039 0.8039 0.3026 0.4428 0.8048 0.8048 0.6241 0.6241 0.6643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.82908464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03420871 PAW double counting = 34571.31682948 -33901.80296723 entropy T*S EENTRO = -0.07480459 eigenvalues EBANDS = -2598.28594144 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87001612 eV energy without entropy = -445.79521153 energy(sigma->0) = -445.84508126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1758429E-04 (-0.3988248E-06) number of electron 325.9999936 magnetization augmentation part 9.2257236 magnetization Broyden mixing: rms(total) = 0.31322E-03 rms(broyden)= 0.31166E-03 rms(prec ) = 0.35224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 7.6236 3.5417 2.8523 2.4424 1.6248 1.6248 0.9964 0.9964 1.1933 1.1933 0.9874 0.9874 0.3026 0.8070 0.8070 0.4428 0.9314 0.9314 0.8444 0.8444 0.6245 0.6245 0.6677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.81738310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03384957 PAW double counting = 34570.56820162 -33901.05449377 entropy T*S EENTRO = -0.07482135 eigenvalues EBANDS = -2598.29713028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87003371 eV energy without entropy = -445.79521236 energy(sigma->0) = -445.84509326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1727474E-04 (-0.1240761E-06) number of electron 325.9999936 magnetization augmentation part 9.2258855 magnetization Broyden mixing: rms(total) = 0.20039E-03 rms(broyden)= 0.19719E-03 rms(prec ) = 0.22288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 7.7623 3.7063 3.0916 2.6104 1.9518 1.5709 1.2855 1.2855 0.9854 0.9854 1.0415 1.0415 0.9848 0.9848 0.8064 0.8064 0.3026 0.8486 0.8486 0.4428 0.8147 0.6246 0.6246 0.6697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.79927912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03325278 PAW double counting = 34570.29023209 -33900.77618034 entropy T*S EENTRO = -0.07483530 eigenvalues EBANDS = -2598.31498469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87005098 eV energy without entropy = -445.79521568 energy(sigma->0) = -445.84510588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9112162E-05 (-0.8345114E-07) number of electron 325.9999936 magnetization augmentation part 9.2258855 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24226.88986939 -Hartree energ DENC = -38916.79563430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03354733 PAW double counting = 34570.43642371 -33900.92239700 entropy T*S EENTRO = -0.07484435 eigenvalues EBANDS = -2598.31889909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87006009 eV energy without entropy = -445.79521575 energy(sigma->0) = -445.84511198 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.9080 2 -89.9106 3 -89.9029 4 -89.8955 5 -90.0169 6 -90.0172 7 -89.7788 8 -90.2562 9 -89.7692 10 -90.2484 11 -89.8860 12 -89.8766 13 -89.9156 14 -89.9090 15 -90.0006 16 -90.2083 17 -90.1884 18 -89.8895 19 -90.2393 20 -89.9496 21 -90.2548 22 -89.9089 23 -89.9115 24 -89.9089 25 -89.8801 26 -89.9715 27 -90.1231 28 -89.7822 29 -90.2557 30 -89.8070 31 -90.2532 32 -89.8741 33 -89.9259 34 -89.8891 35 -89.9588 36 -90.1918 37 -90.3166 38 -89.8905 39 -90.2403 40 -89.9535 41 -90.2517 42 -90.0770 43 -76.1318 44 -76.8091 45 -77.0256 46 -77.0282 47 -76.7779 48 -76.2036 49 -77.0309 50 -77.0360 51 -76.3191 52 -76.8012 53 -77.0227 54 -77.0299 55 -76.7995 56 -76.5948 57 -77.0314 58 -77.0249 59 -39.9972 60 -40.3404 61 -40.3672 62 -39.8750 63 -39.4225 64 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-.829E+01 -.469E-02 -.447E-02 -.164E-02 0.155E+02 -.830E+03 -.318E+02 -.176E+02 0.878E+03 0.403E+02 0.211E+01 -.478E+02 -.842E+01 -.281E-03 0.525E-02 0.483E-03 -.232E+03 -.686E+03 0.235E+03 0.261E+03 0.690E+03 -.248E+03 -.292E+02 -.509E+01 0.138E+02 0.136E-02 -.608E-02 -.681E-02 ----------------------------------------------------------------------------------------------- -.888E+02 0.723E+02 0.435E+02 0.000E+00 0.171E-11 0.853E-13 0.888E+02 -.722E+02 -.434E+02 -.199E-02 -.616E-01 -.214E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51044 7.80274 0.67527 0.001610 0.001976 -0.001407 6.51578 9.76062 4.81421 0.003837 -0.005022 0.007474 0.76265 7.79400 2.08409 0.002629 -0.000176 0.006693 0.76460 9.71698 3.44183 -0.003268 0.002408 -0.004668 6.59586 13.75622 4.76358 0.008487 0.101702 0.108062 0.78898 13.61854 3.30083 -0.009234 0.023227 -0.044690 6.48896 11.63210 0.72368 -0.002146 -0.005409 -0.000338 6.48283 5.82873 4.79273 0.001689 -0.002161 0.004484 0.76084 11.61720 2.07944 -0.000515 0.005128 0.013690 0.73328 5.80839 3.39857 0.001356 -0.002690 -0.004943 2.64406 16.63406 5.63480 0.557687 0.327747 -0.476121 6.51619 7.81020 6.12456 -0.000158 -0.003308 -0.004680 6.50879 9.74723 10.17561 -0.001317 0.003419 0.006908 0.76545 7.84584 7.53045 0.000908 0.001069 0.002470 0.77263 9.83903 8.81323 -0.005382 -0.007851 -0.003219 6.53506 13.61843 10.30408 -0.028855 -0.003178 0.022438 0.79984 13.73677 8.89755 0.012554 0.617867 -0.164404 6.52529 11.76429 6.06894 -0.008290 0.008288 -0.011938 6.48281 5.80951 10.21384 0.001888 0.001368 0.006644 0.77751 11.81906 7.47952 -0.000239 -0.059473 -0.036745 0.73681 5.84106 8.83165 0.003864 0.001475 -0.005313 2.67978 7.80371 0.67707 0.000163 -0.002889 -0.000645 2.68513 9.74183 4.80452 -0.006284 0.001776 0.000538 4.59577 7.80972 2.08431 0.000137 0.000946 0.008028 4.60414 9.73538 3.44471 0.003524 -0.004794 0.004325 2.67369 13.67325 4.71939 0.039735 0.272245 0.126584 4.64838 13.75740 3.40381 0.014935 -0.017735 -0.104669 2.71758 11.62530 0.75052 0.001922 0.003541 0.002433 2.64755 5.81840 4.79154 0.001410 -0.001745 0.005238 4.61543 11.70121 2.17759 0.013492 -0.037778 -0.023315 4.56572 5.82289 3.40178 0.001141 0.001181 -0.005144 2.67495 7.79745 6.12181 0.002453 0.003043 -0.006713 2.69497 9.75108 10.18275 -0.004054 0.004115 0.010396 4.59445 7.82162 7.51558 0.001702 0.001196 0.005481 4.60121 9.80174 8.79851 -0.002526 -0.000117 0.000715 2.71669 13.60566 10.33520 0.024125 0.011454 0.016906 4.60695 13.71972 8.87029 0.005389 -0.008544 0.004454 2.69469 11.72817 6.07357 0.007882 0.035241 -0.000181 2.65306 5.81024 10.21581 0.002274 -0.001474 0.005067 4.61016 11.77962 7.48207 0.004522 0.006068 0.010668 4.56714 5.82834 8.82822 0.002684 -0.003042 -0.006609 4.54776 16.78023 8.04241 -0.117437 0.069035 0.012158 2.46576 14.93697 5.74080 0.343046 0.233253 -0.355259 0.86780 14.93317 2.25728 -0.001884 -0.040068 0.011798 2.56598 4.51065 5.85441 0.001457 -0.000752 -0.002122 0.64810 4.49737 2.34014 0.000131 -0.002368 -0.000195 2.78691 14.93409 0.50621 -0.015490 -0.022868 -0.005461 0.83842 15.30011 8.46263 -0.027721 -0.280447 0.128430 2.56644 4.50615 0.44487 0.000059 -0.001563 -0.001627 0.65210 4.56189 7.73569 -0.002315 0.001365 -0.000649 6.70079 14.97009 5.86316 0.014315 -0.122190 -0.054070 4.73517 14.97748 2.25644 -0.044724 -0.011995 0.080827 6.39548 4.52483 5.85979 0.001369 -0.002078 -0.003144 4.48335 4.51456 2.33980 0.001153 -0.001453 0.000639 6.60554 14.95036 0.47164 -0.011411 -0.016161 -0.006955 4.56373 15.12330 8.04930 0.036718 -0.088626 0.033630 6.39790 4.50546 0.44292 0.000702 0.000496 -0.001148 4.48113 4.54223 7.74057 0.000113 -0.001758 0.000078 0.10094 15.05539 1.61058 0.007484 -0.001858 0.017458 7.15524 4.44207 6.51223 0.002198 0.000862 0.000345 1.40659 4.40765 1.68857 0.002844 -0.001721 -0.000764 2.01855 15.04974 1.16119 0.013583 -0.001411 -0.011865 0.82871 15.88744 7.64921 0.111299 -0.247530 0.067089 7.15635 4.41301 1.09446 0.002794 -0.002536 -0.000415 1.41460 4.46351 7.08809 0.002887 -0.001119 0.000075 7.31196 15.74290 5.81429 -0.045133 -0.000754 -0.082387 3.94977 15.09076 1.62911 0.016512 -0.009659 0.041057 3.32428 4.42627 6.50791 0.002742 -0.000189 -0.001525 5.24189 4.42217 1.68852 0.002179 -0.000996 -0.001927 5.84936 15.05312 1.14579 0.002955 0.009109 -0.005351 3.32520 4.41720 1.09638 0.001260 -0.000571 0.001708 5.24224 4.45268 7.09008 0.002645 -0.003650 -0.000792 3.38478 19.06388 7.00883 0.026458 -0.775154 -0.094188 3.46579 17.42870 6.92797 -0.278564 -0.104141 0.078938 6.05468 17.24395 7.82116 0.029100 0.020384 -0.036141 2.06378 17.29066 4.26669 -0.238915 -0.178706 0.228438 4.13600 17.22819 9.51782 0.028515 -0.015269 0.149879 1.07278 16.78793 6.36794 -0.138266 0.041898 0.106531 3.34632 20.00425 7.17425 -0.049598 0.995505 0.138377 4.23183 16.67237 4.90812 -0.334788 -0.703411 0.094577 ----------------------------------------------------------------------------------- total drift: 0.051380 0.018664 0.077752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.8700600920 eV energy without entropy= -445.7952157458 energy(sigma->0) = -445.84511198 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.704 0.918 0.170 1.792 6 0.712 0.924 0.152 1.788 7 0.727 0.938 0.059 1.723 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.915 0.149 1.771 11 0.596 0.886 0.448 1.930 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.718 0.903 0.153 1.775 17 0.708 0.899 0.179 1.786 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.914 0.054 1.695 21 0.706 0.914 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.931 0.062 1.716 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.707 0.922 0.174 1.803 27 0.713 0.901 0.151 1.764 28 0.727 0.938 0.059 1.723 29 0.707 0.914 0.148 1.769 30 0.729 0.924 0.057 1.710 31 0.707 0.914 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.906 0.154 1.777 37 0.707 0.901 0.174 1.782 38 0.727 0.923 0.056 1.705 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.630 0.958 0.488 2.076 43 1.245 2.940 0.006 4.191 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.936 0.009 4.193 48 1.238 2.952 0.007 4.197 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.198 52 1.246 2.939 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.968 0.005 4.211 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.134 0.006 0.000 0.141 63 0.133 0.006 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.142 0.006 0.000 0.148 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.138 0.008 0.001 0.146 74 1.013 2.071 0.006 3.091 75 1.474 3.750 0.006 5.230 76 1.474 3.749 0.005 5.227 77 1.474 3.749 0.006 5.229 78 1.471 3.747 0.003 5.222 79 1.471 3.754 0.007 5.232 80 1.478 3.709 0.004 5.191 -------------------------------------------------- tot 61.81 110.30 5.02 177.13 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 837.155 User time (sec): 835.196 System time (sec): 1.960 Elapsed time (sec): 837.154 Maximum memory used (kb): 1592652. Average memory used (kb): N/A Minor page faults: 167962 Major page faults: 0 Voluntary context switches: 8730