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 13:01:59 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.37 18 2.39 6 0.103 0.537 0.306- 44 1.68 5 2.35 9 2.35 26 2.36 7 0.847 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.325 0.658 0.522- 76 1.59 43 1.63 78 1.66 74 1.73 12 0.849 0.308 0.565- 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 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 37 2.34 17 2.35 7 2.36 17 0.100 0.542 0.825- 48 1.64 16 2.35 36 2.36 20 2.44 18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.44 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.353 0.540 0.433- 43 1.67 6 2.36 27 2.36 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.36 5 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36 37 0.599 0.540 0.825- 56 1.67 36 2.34 16 2.34 40 2.39 38 0.351 0.463 0.563- 20 2.37 40 2.37 23 2.37 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.605 0.659 0.743- 77 1.60 75 1.60 56 1.62 74 1.76 43 0.355 0.595 0.519- 11 1.63 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.126 0.602 0.771- 63 0.95 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.859 0.593 0.532- 66 0.97 5 1.66 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.595 0.743- 42 1.62 37 1.67 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.064 0.625 0.716- 48 0.95 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.947 0.621 0.526- 51 0.97 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.104- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.438 0.750 0.651- 79 0.98 74 0.464 0.685 0.631- 11 1.73 80 1.74 42 1.76 75 0.801 0.679 0.719- 42 1.60 76 0.315 0.677 0.382- 11 1.59 77 0.546 0.681 0.876- 42 1.60 78 0.124 0.668 0.574- 11 1.66 79 0.434 0.788 0.664- 73 0.98 80 0.581 0.709 0.505- 74 1.74 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) 0.848953020 0.307547560 0.062953840 0.849492350 0.385219230 0.444497120 0.098845190 0.307304660 0.192479520 0.098866810 0.383419140 0.317603310 0.858051350 0.541849750 0.437127610 0.102747360 0.537455260 0.306403110 0.847363780 0.458909310 0.066434650 0.845294870 0.229658970 0.442013030 0.099325520 0.458484390 0.191851390 0.095120470 0.228899790 0.314005310 0.324976270 0.658076000 0.522273230 0.849353000 0.307944610 0.564958630 0.849293910 0.384265620 0.939205130 0.099082350 0.308805700 0.694055810 0.099998900 0.387090140 0.812703390 0.849286240 0.537146910 0.948812160 0.099840110 0.542267870 0.824801950 0.850832600 0.464069570 0.561563790 0.845357370 0.228886040 0.942478310 0.099834300 0.464988980 0.690540730 0.095454600 0.229957110 0.815005420 0.348982700 0.307539260 0.063069160 0.349543660 0.384798740 0.443635130 0.599011990 0.307713110 0.192467040 0.600016160 0.383767890 0.318005750 0.352697440 0.539687600 0.432732540 0.607074360 0.539642460 0.310226520 0.352570210 0.458826830 0.068000890 0.345146590 0.229376220 0.441826710 0.601151210 0.459936320 0.196815900 0.595268570 0.229219630 0.314086460 0.348651520 0.307664650 0.564870330 0.350321460 0.384337750 0.939757720 0.598956900 0.308265580 0.693270440 0.599706010 0.386342000 0.812138710 0.350821620 0.536906770 0.950572010 0.598854100 0.539769020 0.824926370 0.350735730 0.463274840 0.562833980 0.345380230 0.228887720 0.942640200 0.601041760 0.464725690 0.691208260 0.595302700 0.229618230 0.814920280 0.604955510 0.659442200 0.743295220 0.354961880 0.594535250 0.518580580 0.112009740 0.589785940 0.210700580 0.334297530 0.177957750 0.540725410 0.083989860 0.177162200 0.215983890 0.363352870 0.589112650 0.046400280 0.126269350 0.602154830 0.770560700 0.334152650 0.177296340 0.041062230 0.084351690 0.179210860 0.714236880 0.859254870 0.593224000 0.532286680 0.613946910 0.590988840 0.211657800 0.834090690 0.178314750 0.541102800 0.584383070 0.177533850 0.215911650 0.862420370 0.589766620 0.043805410 0.592500220 0.595472340 0.742810810 0.834257090 0.177315170 0.040945740 0.584172590 0.178734210 0.714542600 0.012762140 0.593660900 0.150163320 0.933327470 0.175099840 0.601326710 0.183049280 0.173699820 0.155838270 0.263011920 0.593628960 0.105780930 0.064282730 0.624501240 0.715540260 0.933270020 0.173842940 0.101141910 0.183871800 0.175603700 0.654375210 0.947062320 0.620922420 0.526118910 0.514272790 0.594260000 0.150834950 0.433383140 0.174650850 0.601002890 0.683374110 0.174012660 0.155722220 0.763455420 0.593758260 0.104361700 0.433237490 0.173898680 0.101206540 0.683564590 0.175363560 0.654479570 0.437503370 0.749752750 0.651374310 0.464045610 0.685093210 0.630520030 0.801195040 0.678952450 0.719487310 0.315427790 0.676827150 0.382024450 0.545614850 0.681130900 0.875803670 0.123782890 0.667902420 0.573641050 0.433568750 0.788085450 0.663658150 0.581006960 0.709231430 0.505467930 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) 0.84895302 0.30754756 0.06295384 0.84949235 0.38521923 0.44449712 0.09884519 0.30730466 0.19247952 0.09886681 0.38341914 0.31760331 0.85805135 0.54184975 0.43712761 0.10274736 0.53745526 0.30640311 0.84736378 0.45890931 0.06643465 0.84529487 0.22965897 0.44201303 0.09932552 0.45848439 0.19185139 0.09512047 0.22889979 0.31400531 0.32497627 0.65807600 0.52227323 0.84935300 0.30794461 0.56495863 0.84929391 0.38426562 0.93920513 0.09908235 0.30880570 0.69405581 0.09999890 0.38709014 0.81270339 0.84928624 0.53714691 0.94881216 0.09984011 0.54226787 0.82480195 0.85083260 0.46406957 0.56156379 0.84535737 0.22888604 0.94247831 0.09983430 0.46498898 0.69054073 0.09545460 0.22995711 0.81500542 0.34898270 0.30753926 0.06306916 0.34954366 0.38479874 0.44363513 0.59901199 0.30771311 0.19246704 0.60001616 0.38376789 0.31800575 0.35269744 0.53968760 0.43273254 0.60707436 0.53964246 0.31022652 0.35257021 0.45882683 0.06800089 0.34514659 0.22937622 0.44182671 0.60115121 0.45993632 0.19681590 0.59526857 0.22921963 0.31408646 0.34865152 0.30766465 0.56487033 0.35032146 0.38433775 0.93975772 0.59895690 0.30826558 0.69327044 0.59970601 0.38634200 0.81213871 0.35082162 0.53690677 0.95057201 0.59885410 0.53976902 0.82492637 0.35073573 0.46327484 0.56283398 0.34538023 0.22888772 0.94264020 0.60104176 0.46472569 0.69120826 0.59530270 0.22961823 0.81492028 0.60495551 0.65944220 0.74329522 0.35496188 0.59453525 0.51858058 0.11200974 0.58978594 0.21070058 0.33429753 0.17795775 0.54072541 0.08398986 0.17716220 0.21598389 0.36335287 0.58911265 0.04640028 0.12626935 0.60215483 0.77056070 0.33415265 0.17729634 0.04106223 0.08435169 0.17921086 0.71423688 0.85925487 0.59322400 0.53228668 0.61394691 0.59098884 0.21165780 0.83409069 0.17831475 0.54110280 0.58438307 0.17753385 0.21591165 0.86242037 0.58976662 0.04380541 0.59250022 0.59547234 0.74281081 0.83425709 0.17731517 0.04094574 0.58417259 0.17873421 0.71454260 0.01276214 0.59366090 0.15016332 0.93332747 0.17509984 0.60132671 0.18304928 0.17369982 0.15583827 0.26301192 0.59362896 0.10578093 0.06428273 0.62450124 0.71554026 0.93327002 0.17384294 0.10114191 0.18387180 0.17560370 0.65437521 0.94706232 0.62092242 0.52611891 0.51427279 0.59426000 0.15083495 0.43338314 0.17465085 0.60100289 0.68337411 0.17401266 0.15572222 0.76345542 0.59375826 0.10436170 0.43323749 0.17389868 0.10120654 0.68356459 0.17536356 0.65447957 0.43750337 0.74975275 0.65137431 0.46404561 0.68509321 0.63052003 0.80119504 0.67895245 0.71948731 0.31542779 0.67682715 0.38202445 0.54561485 0.68113090 0.87580367 0.12378289 0.66790242 0.57364105 0.43356875 0.78808545 0.66365815 0.58100696 0.70923143 0.50546793 position of ions in cartesian coordinates (Angst): 6.50561189 7.78901101 0.68224713 6.50974483 9.75613926 4.81713086 0.75746058 7.78285928 2.08595060 0.75762625 9.71054982 3.44194965 6.57533330 13.72299514 4.73726556 0.78736329 13.61169941 3.32057017 6.49343338 11.62242897 0.71996958 6.47757912 5.81638901 4.79021013 0.76114139 11.61166736 2.07914339 0.72891767 5.79716186 3.40295719 2.49032565 16.66656439 5.66001078 6.50867697 7.79906678 6.12260356 6.50822416 9.73198795 10.17841019 0.75927796 7.82087492 7.52166327 0.76630157 9.80352230 8.80747794 6.50816539 13.60389007 10.28252407 0.76508475 13.73358453 8.93859318 6.52001530 11.75311874 6.08581280 6.47805806 5.79681363 10.21388249 0.76504022 11.77640391 7.48356943 0.73147815 5.82393976 8.83242564 2.67428933 7.78880081 0.68349688 2.67858802 9.74548985 4.80778925 4.59028878 7.79320377 2.08581535 4.59798384 9.71938234 3.44631099 2.70275575 13.66823610 4.68963505 4.65207153 13.66709287 3.36200546 2.70178078 11.62034006 0.73694333 2.64489283 5.80922802 4.78819093 4.60668184 11.64843923 2.13294508 4.56160258 5.80526219 3.40383663 2.67175146 7.79197646 6.12164663 2.68454838 9.73381472 10.18439875 4.58986662 7.80719573 7.51315201 4.59560713 9.78457476 8.80135836 2.68838116 13.59780824 10.30159602 4.58907885 13.67029815 8.93994155 2.68772297 11.73299125 6.09957818 2.64668324 5.79685617 10.21563693 4.60584311 11.76973577 7.49080363 4.56186412 5.81535722 8.83150295 4.63583457 16.70116505 8.05528356 2.72010838 15.05731865 5.61999258 0.85834184 14.93703667 2.28341697 2.56175540 4.50699357 5.85998186 0.64362270 4.48684531 2.34067357 2.78440938 14.91998480 0.50285190 0.96761466 15.25029366 8.35076665 2.56064517 4.49024257 0.44500206 0.64639544 4.53873008 7.74037077 6.58455599 15.02410967 5.76852915 4.70473657 14.96750156 2.29379061 6.39172037 4.51603502 5.86407173 4.47818590 4.49625779 2.33989069 6.60881354 14.93654737 0.47473062 4.54038844 15.08105158 8.05003388 6.39299551 4.49071946 0.44373963 4.47657297 4.52665835 7.74368394 0.09779756 15.03517469 1.62735894 7.15218174 4.43461357 6.51673390 1.40272494 4.39915638 1.68885985 2.01548664 15.03436577 1.14637544 0.49260499 15.81624330 7.75449584 7.15174149 4.40278107 1.09610118 1.40902799 4.44737443 7.09163429 7.25743326 15.72560539 5.70168742 3.94092382 15.05034761 1.63463757 3.32105834 4.42324236 6.51322458 5.23676414 4.40707943 1.68760219 5.85043523 15.03764044 1.13099488 3.31994221 4.40419275 1.09680159 5.23822381 4.44129259 7.09276526 3.35263207 18.98838810 7.05911275 3.55602791 17.35080766 6.83310950 6.13963771 17.19528554 7.79727105 2.41715470 17.14145977 4.14009829 4.18110116 17.25045740 9.49131208 0.94856066 16.91543027 6.21669721 3.32248069 19.95920972 7.19223592 4.45231444 17.96213704 5.47788738 -------------------------------------------------------------------------------------------------------- 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 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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 2348 Maximum index for augmentation-charges 4210 (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) : 0.2091821E+04 (-0.1160921E+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 = 23340.42083939 -Hartree energ DENC = -37521.49421601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94318597 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00559789 eigenvalues EBANDS = -537.14201217 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.82074796 eV energy without entropy = 2091.81515007 energy(sigma->0) = 2091.81888200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2230881E+04 (-0.2141461E+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 = 23340.42083939 -Hartree energ DENC = -37521.49421601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94318597 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00716212 eigenvalues EBANDS = -2768.02423548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.05991112 eV energy without entropy = -139.06707324 energy(sigma->0) = -139.06229849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.3229460E+03 (-0.3191451E+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 = 23340.42083939 -Hartree energ DENC = -37521.49421601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94318597 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.05877678 eigenvalues EBANDS = -3090.90431384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.00592838 eV energy without entropy = -461.94715160 energy(sigma->0) = -461.98633612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1316470E+02 (-0.1299998E+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 = 23340.42083939 -Hartree energ DENC = -37521.49421601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94318597 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01157350 eigenvalues EBANDS = -3104.11621382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.17062508 eV energy without entropy = -475.15905158 energy(sigma->0) = -475.16676725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4504658E+00 (-0.4501267E+00) number of electron 325.9999844 magnetization augmentation part 12.2604941 magnetization Broyden mixing: rms(total) = 0.42957E+01 rms(broyden)= 0.42923E+01 rms(prec ) = 0.44982E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -37521.49421601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.94318597 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01278921 eigenvalues EBANDS = -3104.56546394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.62109090 eV energy without entropy = -475.60830170 energy(sigma->0) = -475.61682783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2494306E+02 (-0.1992306E+02) number of electron 325.9999872 magnetization augmentation part 8.7991307 magnetization Broyden mixing: rms(total) = 0.31834E+01 rms(broyden)= 0.31809E+01 rms(prec ) = 0.33897E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7242 0.7242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -37929.52976875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.59780548 PAW double counting = 19863.92588951 -19195.13333652 entropy T*S EENTRO = 0.00381534 eigenvalues EBANDS = -2691.84514701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.67802835 eV energy without entropy = -450.68184369 energy(sigma->0) = -450.67930013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2725679E+01 (-0.7378497E+01) number of electron 325.9999856 magnetization augmentation part 9.3959749 magnetization Broyden mixing: rms(total) = 0.17960E+01 rms(broyden)= 0.17936E+01 rms(prec ) = 0.19283E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8621 1.2126 0.5117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -37946.89790965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.61963124 PAW double counting = 24961.92430592 -24292.16721041 entropy T*S EENTRO = -0.00898280 eigenvalues EBANDS = -2673.72489736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.95234947 eV energy without entropy = -447.94336667 energy(sigma->0) = -447.94935521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1859896E+01 (-0.1523969E+01) number of electron 325.9999856 magnetization augmentation part 9.0822607 magnetization Broyden mixing: rms(total) = 0.10172E+01 rms(broyden)= 0.10129E+01 rms(prec ) = 0.10543E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9607 1.3959 1.0275 0.4587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -37992.91021032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.79596192 PAW double counting = 29971.27095186 -29301.91287757 entropy T*S EENTRO = 0.00355451 eigenvalues EBANDS = -2629.64254797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09245396 eV energy without entropy = -446.09600847 energy(sigma->0) = -446.09363880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6207505E+00 (-0.6402172E+00) number of electron 325.9999865 magnetization augmentation part 8.9865821 magnetization Broyden mixing: rms(total) = 0.71684E+00 rms(broyden)= 0.71528E+00 rms(prec ) = 0.74852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9672 1.5779 0.5066 0.8921 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38010.95573068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12893892 PAW double counting = 32856.81821091 -32187.69248508 entropy T*S EENTRO = 0.00323627 eigenvalues EBANDS = -2613.07658741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47170347 eV energy without entropy = -445.47493974 energy(sigma->0) = -445.47278223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.4424120E+00 (-0.1382197E+00) number of electron 325.9999859 magnetization augmentation part 9.1485877 magnetization Broyden mixing: rms(total) = 0.35311E+00 rms(broyden)= 0.35264E+00 rms(prec ) = 0.38361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0947 2.0577 1.1668 1.1668 0.4925 0.5900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38020.91141245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.15360784 PAW double counting = 33779.26417234 -33109.71130573 entropy T*S EENTRO = 0.02105038 eigenvalues EBANDS = -2604.14811750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.02929152 eV energy without entropy = -445.05034190 energy(sigma->0) = -445.03630831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1618424E+00 (-0.3648509E+00) number of electron 325.9999858 magnetization augmentation part 9.4204427 magnetization Broyden mixing: rms(total) = 0.68706E+00 rms(broyden)= 0.68333E+00 rms(prec ) = 0.76394E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 2.1736 0.9507 0.9507 0.7021 0.7021 0.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38039.35714132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67677355 PAW double counting = 34539.80288177 -33870.12902900 entropy T*S EENTRO = -0.06579272 eigenvalues EBANDS = -2587.42153983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.19113394 eV energy without entropy = -445.12534122 energy(sigma->0) = -445.16920304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.2790938E+00 (-0.2075406E+00) number of electron 325.9999859 magnetization augmentation part 9.1753539 magnetization Broyden mixing: rms(total) = 0.13588E+00 rms(broyden)= 0.12811E+00 rms(prec ) = 0.13646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 2.3930 1.4396 0.9780 0.9780 0.6770 0.5084 0.2948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38038.93520595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94395685 PAW double counting = 34721.20744188 -34051.64420086 entropy T*S EENTRO = -0.02441992 eigenvalues EBANDS = -2587.76232576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.91204014 eV energy without entropy = -444.88762023 energy(sigma->0) = -444.90390017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3722597E-01 (-0.1805390E-01) number of electron 325.9999860 magnetization augmentation part 9.1447901 magnetization Broyden mixing: rms(total) = 0.80880E-01 rms(broyden)= 0.80126E-01 rms(prec ) = 0.87443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1071 2.3250 2.3250 0.9905 0.9905 0.7014 0.7014 0.5125 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38043.39250920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38606197 PAW double counting = 34842.80583544 -34173.23805105 entropy T*S EENTRO = -0.02574623 eigenvalues EBANDS = -2583.78757064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94926612 eV energy without entropy = -444.92351988 energy(sigma->0) = -444.94068404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1875898E-01 (-0.2969417E-02) number of electron 325.9999860 magnetization augmentation part 9.1273644 magnetization Broyden mixing: rms(total) = 0.14485E+00 rms(broyden)= 0.14462E+00 rms(prec ) = 0.16103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 2.4331 2.4331 0.8908 0.8908 0.8235 0.8235 0.6644 0.5291 0.3105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38044.75883539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49017674 PAW double counting = 34714.40646767 -34044.78437974 entropy T*S EENTRO = -0.01095852 eigenvalues EBANDS = -2582.61320945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96802509 eV energy without entropy = -444.95706657 energy(sigma->0) = -444.96437225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1922400E-01 (-0.1106504E-02) number of electron 325.9999860 magnetization augmentation part 9.1659624 magnetization Broyden mixing: rms(total) = 0.37039E-01 rms(broyden)= 0.36234E-01 rms(prec ) = 0.40213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1172 2.5528 2.5528 1.0672 1.0672 0.8652 0.8652 0.8100 0.5282 0.5537 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.69537594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50553405 PAW double counting = 34635.61574587 -33965.96710100 entropy T*S EENTRO = -0.02792774 eigenvalues EBANDS = -2581.68238993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.94880109 eV energy without entropy = -444.92087335 energy(sigma->0) = -444.93949185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.4043863E-02 (-0.9892493E-03) number of electron 325.9999860 magnetization augmentation part 9.1819232 magnetization Broyden mixing: rms(total) = 0.18790E-01 rms(broyden)= 0.18284E-01 rms(prec ) = 0.21406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1491 2.8068 2.4141 1.2821 1.2821 1.0303 0.8523 0.8523 0.7052 0.5353 0.5702 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38046.11304570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52475236 PAW double counting = 34572.71020180 -33903.05410932 entropy T*S EENTRO = -0.02761966 eigenvalues EBANDS = -2581.29573804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95284496 eV energy without entropy = -444.92522530 energy(sigma->0) = -444.94363840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.2099528E-02 (-0.2977111E-03) number of electron 325.9999860 magnetization augmentation part 9.1831934 magnetization Broyden mixing: rms(total) = 0.19974E-01 rms(broyden)= 0.19946E-01 rms(prec ) = 0.22632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 2.8438 2.3786 1.3385 1.3385 1.0822 1.0822 0.8476 0.8476 0.7160 0.5384 0.5595 0.3097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38046.17898783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54668609 PAW double counting = 34570.14252748 -33900.48891282 entropy T*S EENTRO = -0.02664987 eigenvalues EBANDS = -2581.25232113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95494448 eV energy without entropy = -444.92829461 energy(sigma->0) = -444.94606119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.6191730E-03 (-0.1149540E-03) number of electron 325.9999860 magnetization augmentation part 9.1745894 magnetization Broyden mixing: rms(total) = 0.79160E-02 rms(broyden)= 0.77263E-02 rms(prec ) = 0.93772E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.8582 2.3120 1.5172 1.1226 1.1226 0.9006 0.9006 0.9157 0.9157 0.9121 0.5344 0.5623 0.3096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.99058565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55091004 PAW double counting = 34579.80411584 -33910.15273680 entropy T*S EENTRO = -0.02704212 eigenvalues EBANDS = -2581.44293856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95556366 eV energy without entropy = -444.92852153 energy(sigma->0) = -444.94654962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1002737E-02 (-0.3161986E-04) number of electron 325.9999860 magnetization augmentation part 9.1756014 magnetization Broyden mixing: rms(total) = 0.42208E-02 rms(broyden)= 0.42200E-02 rms(prec ) = 0.56766E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1855 3.0872 2.3357 1.9204 1.1430 1.1430 1.0329 1.0329 0.9941 0.8820 0.8820 0.3096 0.7416 0.5393 0.5532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.95403219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55310459 PAW double counting = 34578.67697249 -33909.02649049 entropy T*S EENTRO = -0.02708623 eigenvalues EBANDS = -2581.48174816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95656639 eV energy without entropy = -444.92948017 energy(sigma->0) = -444.94753765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1653871E-02 (-0.2674013E-04) number of electron 325.9999860 magnetization augmentation part 9.1776192 magnetization Broyden mixing: rms(total) = 0.37680E-02 rms(broyden)= 0.37483E-02 rms(prec ) = 0.48095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2555 3.1351 2.7093 2.2075 1.3523 1.3523 1.1171 1.1171 0.8913 0.8913 0.9548 0.9548 0.3096 0.7458 0.5376 0.5562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.84551590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55629635 PAW double counting = 34570.17692378 -33900.52552003 entropy T*S EENTRO = -0.02695078 eigenvalues EBANDS = -2581.59616727 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95822026 eV energy without entropy = -444.93126948 energy(sigma->0) = -444.94923667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1495227E-02 (-0.2815777E-04) number of electron 325.9999860 magnetization augmentation part 9.1782691 magnetization Broyden mixing: rms(total) = 0.59793E-02 rms(broyden)= 0.59744E-02 rms(prec ) = 0.67729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 4.1223 2.6027 2.3187 1.0690 1.0690 1.2836 1.2836 1.1596 1.1596 0.8774 0.8774 0.3096 0.8639 0.7585 0.5381 0.5552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.60350489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55462363 PAW double counting = 34570.43542627 -33900.78323782 entropy T*S EENTRO = -0.02700835 eigenvalues EBANDS = -2581.83872792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95971549 eV energy without entropy = -444.93270714 energy(sigma->0) = -444.95071271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.7009058E-03 (-0.1399533E-04) number of electron 325.9999860 magnetization augmentation part 9.1769394 magnetization Broyden mixing: rms(total) = 0.19661E-02 rms(broyden)= 0.19143E-02 rms(prec ) = 0.20746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3192 4.2212 2.6346 2.4505 1.5170 1.5170 1.1682 1.1682 1.1579 1.1579 0.8754 0.8754 0.3096 0.8041 0.8041 0.5384 0.5541 0.6727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.36825133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55522063 PAW double counting = 34572.04018115 -33902.38735497 entropy T*S EENTRO = -0.02704556 eigenvalues EBANDS = -2582.07587993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96041640 eV energy without entropy = -444.93337084 energy(sigma->0) = -444.95140121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1666641E-03 (-0.5942827E-05) number of electron 325.9999860 magnetization augmentation part 9.1768743 magnetization Broyden mixing: rms(total) = 0.18556E-02 rms(broyden)= 0.18533E-02 rms(prec ) = 0.19853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3081 4.4617 2.6272 2.6272 1.7492 1.1884 1.1884 1.1689 1.0802 1.0802 0.9041 0.9041 0.3096 0.9016 0.5380 0.5553 0.7460 0.7574 0.7574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.28228520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55500874 PAW double counting = 34574.85061518 -33905.19836964 entropy T*S EENTRO = -0.02706320 eigenvalues EBANDS = -2582.16120254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96058306 eV energy without entropy = -444.93351986 energy(sigma->0) = -444.95156200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.1030923E-03 (-0.1064952E-05) number of electron 325.9999860 magnetization augmentation part 9.1763488 magnetization Broyden mixing: rms(total) = 0.23432E-02 rms(broyden)= 0.23391E-02 rms(prec ) = 0.25650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4130 5.8707 2.5388 2.5388 1.6211 1.5888 1.5888 1.1114 1.1114 1.2179 1.2179 0.8834 0.8834 0.9227 0.9227 0.3096 0.5384 0.5543 0.7585 0.6675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.21117682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55548998 PAW double counting = 34576.69068651 -33907.03841172 entropy T*S EENTRO = -0.02705600 eigenvalues EBANDS = -2582.23293170 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96068615 eV energy without entropy = -444.93363015 energy(sigma->0) = -444.95166749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1084276E-03 (-0.5246475E-05) number of electron 325.9999860 magnetization augmentation part 9.1766708 magnetization Broyden mixing: rms(total) = 0.99515E-03 rms(broyden)= 0.98538E-03 rms(prec ) = 0.10818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 6.0462 2.6638 2.6638 1.8676 1.8676 1.3265 1.0815 1.0815 1.0162 1.0162 0.9101 0.9101 0.3096 0.8283 0.8283 0.5381 0.5550 0.7276 0.7670 0.7670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.13034272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55596861 PAW double counting = 34575.75506387 -33906.10292209 entropy T*S EENTRO = -0.02703931 eigenvalues EBANDS = -2582.31423654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96079458 eV energy without entropy = -444.93375527 energy(sigma->0) = -444.95178148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1312591E-04 (-0.7154777E-06) number of electron 325.9999860 magnetization augmentation part 9.1766712 magnetization Broyden mixing: rms(total) = 0.71286E-03 rms(broyden)= 0.71271E-03 rms(prec ) = 0.79472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 6.6541 2.6300 2.6300 2.0597 2.0597 0.9921 0.9921 1.1062 1.1062 1.1399 1.1399 1.1541 0.3096 0.8766 0.8766 0.8874 0.8874 0.5383 0.5546 0.7700 0.6996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.10029390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55567401 PAW double counting = 34576.28069223 -33906.62876836 entropy T*S EENTRO = -0.02704754 eigenvalues EBANDS = -2582.34377775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96080771 eV energy without entropy = -444.93376017 energy(sigma->0) = -444.95179186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2130158E-04 (-0.8654750E-06) number of electron 325.9999860 magnetization augmentation part 9.1766103 magnetization Broyden mixing: rms(total) = 0.52310E-03 rms(broyden)= 0.52227E-03 rms(prec ) = 0.59052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4588 7.2533 2.7195 2.7195 2.3355 1.5006 1.3561 1.3561 1.0312 1.0312 1.1426 1.1426 0.3096 1.1481 0.8791 0.8791 0.9486 0.9486 0.5382 0.5547 0.7961 0.7961 0.7073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.06244471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55557705 PAW double counting = 34576.12495711 -33906.47327975 entropy T*S EENTRO = -0.02706123 eigenvalues EBANDS = -2582.38129107 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96082901 eV energy without entropy = -444.93376778 energy(sigma->0) = -444.95180860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1924545E-04 (-0.2658171E-06) number of electron 325.9999860 magnetization augmentation part 9.1767197 magnetization Broyden mixing: rms(total) = 0.26362E-03 rms(broyden)= 0.26193E-03 rms(prec ) = 0.29805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 7.4691 3.0075 2.7409 2.5384 1.7231 1.7231 0.9779 0.9779 1.0938 1.0938 1.2423 1.2423 0.3096 0.8779 0.8779 1.0071 1.0071 0.5382 0.5547 0.8393 0.8393 0.8193 0.7063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38045.00919018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55480282 PAW double counting = 34575.63104459 -33905.97924839 entropy T*S EENTRO = -0.02708993 eigenvalues EBANDS = -2582.43388076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96084825 eV energy without entropy = -444.93375832 energy(sigma->0) = -444.95181828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1475739E-04 (-0.2930755E-06) number of electron 325.9999860 magnetization augmentation part 9.1768083 magnetization Broyden mixing: rms(total) = 0.29284E-03 rms(broyden)= 0.29260E-03 rms(prec ) = 0.31668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 7.6049 3.2249 2.6308 2.4858 1.4958 1.4958 1.4049 1.4049 1.0160 1.0160 1.0883 1.0883 0.3096 0.8790 0.8790 0.9439 0.9439 0.8435 0.8435 0.5383 0.5546 0.8780 0.7229 0.7229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38044.95688129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55427975 PAW double counting = 34575.19047030 -33905.53857711 entropy T*S EENTRO = -0.02710428 eigenvalues EBANDS = -2582.48576399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96086301 eV energy without entropy = -444.93375873 energy(sigma->0) = -444.95182825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2608082E-05 (-0.7052328E-07) number of electron 325.9999860 magnetization augmentation part 9.1768083 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23340.42083939 -Hartree energ DENC = -38044.94755097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55441556 PAW double counting = 34575.38174141 -33905.72993009 entropy T*S EENTRO = -0.02709941 eigenvalues EBANDS = -2582.49515571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.96086562 eV energy without entropy = -444.93376621 energy(sigma->0) = -444.95183248 -------------------------------------------------------------------------------------------------------- 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 -89.5181 2 -89.5535 3 -89.5189 4 -89.5381 5 -89.7517 6 -89.7154 7 -89.4050 8 -89.8719 9 -89.4158 10 -89.8649 11 -91.3338 12 -89.4948 13 -89.5368 14 -89.5100 15 -89.5981 16 -89.6592 17 -89.7228 18 -89.5072 19 -89.8581 20 -89.5285 21 -89.8689 22 -89.5161 23 -89.5779 24 -89.5194 25 -89.5233 26 -89.8902 27 -89.7148 28 -89.3771 29 -89.8758 30 -89.4064 31 -89.8672 32 -89.5017 33 -89.5396 34 -89.5019 35 -89.5815 36 -89.6213 37 -89.8857 38 -89.5547 39 -89.8578 40 -89.5694 41 -89.8695 42 -91.1666 43 -76.7213 44 -76.5592 45 -76.6693 46 -76.6700 47 -76.4624 48 -76.4064 49 -76.6695 50 -76.6714 51 -76.4633 52 -76.5166 53 -76.6633 54 -76.6695 55 -76.5402 56 -76.7840 57 -76.6705 58 -76.6647 59 -39.7745 60 -39.9751 61 -40.0050 62 -39.6918 63 -40.7173 64 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-.136E+02 0.410E-03 -.108E-02 -.154E-03 0.407E+02 -.849E+03 -.648E+02 -.419E+02 0.896E+03 0.710E+02 0.118E+01 -.479E+02 -.623E+01 0.212E-03 0.134E-03 -.185E-03 -.203E+03 -.839E+03 0.275E+03 0.217E+03 0.850E+03 -.289E+03 -.131E+02 -.116E+02 0.146E+02 -.130E-02 -.957E-03 0.108E-02 ----------------------------------------------------------------------------------------------- -.773E+02 0.373E+02 0.314E+02 0.114E-12 -.216E-11 -.568E-13 0.774E+02 -.373E+02 -.314E+02 -.406E-02 -.207E-01 0.778E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50561 7.78901 0.68225 -0.001527 0.003122 -0.004161 6.50974 9.75614 4.81713 -0.007056 0.000915 -0.029972 0.75746 7.78286 2.08595 0.002110 -0.000824 0.005328 0.75763 9.71055 3.44195 0.000850 0.003140 0.022491 6.57533 13.72300 4.73727 -0.097859 -0.188972 -0.085869 0.78736 13.61170 3.32057 0.034056 0.039045 0.088504 6.49343 11.62243 0.71997 0.059293 -0.027855 -0.027611 6.47758 5.81639 4.79021 0.001499 -0.000256 0.004478 0.76114 11.61167 2.07914 0.007661 0.015820 -0.012067 0.72892 5.79716 3.40296 0.000970 0.002605 -0.006526 2.49033 16.66656 5.66001 -0.398397 -0.481922 0.005538 6.50868 7.79907 6.12260 0.000341 -0.005228 0.000597 6.50822 9.73199 10.17841 0.002425 -0.012514 -0.027785 0.75928 7.82087 7.52166 0.002025 -0.013561 -0.007520 0.76630 9.80352 8.80748 -0.005364 -0.008196 0.068583 6.50817 13.60389 10.28252 0.145894 0.048607 0.012870 0.76508 13.73358 8.93859 0.067154 -0.309045 -0.004489 6.52002 11.75312 6.08581 -0.000978 0.014489 0.007785 6.47806 5.79681 10.21388 -0.001089 0.002878 0.005355 0.76504 11.77640 7.48357 0.004461 0.294154 0.154758 0.73148 5.82394 8.83243 0.000605 -0.010499 0.001163 2.67429 7.78880 0.68350 0.002884 0.001532 -0.004221 2.67859 9.74549 4.80779 0.003740 0.051102 -0.016329 4.59029 7.79320 2.08582 0.002817 -0.007000 0.008734 4.59798 9.71938 3.44631 0.000637 -0.045184 0.035199 2.70276 13.66824 4.68964 0.105878 0.041417 -0.008098 4.65207 13.66709 3.36201 -0.044080 0.042417 0.067623 2.70178 11.62034 0.73694 -0.041332 -0.005226 -0.022426 2.64489 5.80923 4.78819 -0.000924 0.008028 0.008581 4.60668 11.64844 2.13295 0.012731 -0.029052 -0.099101 4.56160 5.80526 3.40384 0.002092 0.008739 -0.011606 2.67175 7.79198 6.12165 0.004723 0.007904 -0.007683 2.68455 9.73381 10.18440 -0.002458 0.004010 -0.019419 4.58987 7.80720 7.51315 0.000330 0.004347 0.007039 4.59561 9.78457 8.80136 -0.000048 0.002505 0.028669 2.68838 13.59781 10.30160 -0.176661 -0.036363 0.060567 4.58908 13.67030 8.93994 -0.073587 -0.038292 -0.135459 2.68772 11.73299 6.09958 -0.031954 0.141609 -0.014520 2.64668 5.79686 10.21564 0.000344 0.000295 0.006720 4.60584 11.76974 7.49080 0.001330 -0.027738 0.039863 4.56186 5.81536 8.83150 -0.001259 -0.003171 -0.005766 4.63583 16.70117 8.05528 0.021232 0.038399 -0.104490 2.72011 15.05732 5.61999 -0.166135 -0.123985 -0.004908 0.85834 14.93704 2.28342 0.023811 0.014888 0.033837 2.56176 4.50699 5.85998 0.006840 0.002801 0.000523 0.64362 4.48685 2.34067 0.007004 -0.001527 0.001427 2.78441 14.91998 0.50285 0.082789 0.014080 -0.019774 0.96761 15.25029 8.35077 0.960108 -0.593104 0.697423 2.56065 4.49024 0.44500 0.006037 0.000060 -0.003221 0.64640 4.53873 7.74037 0.006321 -0.002802 0.001292 6.58456 15.02411 5.76853 -0.137045 -0.134188 0.054786 4.70474 14.96750 2.29379 0.054439 -0.021496 0.038839 6.39172 4.51604 5.86407 0.006935 -0.003379 0.000572 4.47819 4.49626 2.33989 0.006080 0.000249 0.001612 6.60881 14.93655 0.47473 -0.017564 0.007150 -0.021413 4.54039 15.08105 8.05003 0.132818 0.190317 0.104784 6.39300 4.49072 0.44374 0.007715 0.001687 -0.004354 4.47657 4.52666 7.74368 0.007710 -0.003954 0.002431 0.09780 15.03517 1.62736 -0.046447 -0.018054 -0.029013 7.15218 4.43461 6.51673 -0.002129 0.006571 -0.002497 1.40272 4.39916 1.68886 -0.003512 0.005677 0.001946 2.01549 15.03437 1.14638 -0.014378 -0.001916 0.008809 0.49260 15.81624 7.75450 -0.867511 0.510498 -0.652535 7.15174 4.40278 1.09610 -0.003352 0.003877 -0.002627 1.40903 4.44737 7.09163 -0.003088 0.004241 0.000763 7.25743 15.72561 5.70169 0.008036 0.174345 -0.129748 3.94092 15.05035 1.63464 -0.047548 -0.025922 0.033644 3.32106 4.42324 6.51322 0.000337 0.009032 -0.002927 5.23676 4.40708 1.68760 -0.002800 0.007875 0.002641 5.85044 15.03764 1.13099 -0.067069 0.047082 0.060061 3.31994 4.40419 1.09680 -0.004522 0.005162 -0.001329 5.23822 4.44129 7.09277 -0.002355 0.002629 0.001504 3.35263 18.98839 7.05911 -0.073058 0.808144 0.199824 3.55603 17.35081 6.83311 0.274340 0.508418 -0.522644 6.13964 17.19529 7.79727 -0.501904 -0.127294 0.085834 2.41715 17.14146 4.14010 -0.100420 0.250544 0.334064 4.18110 17.25046 9.49131 0.114229 -0.084409 -0.490900 0.94856 16.91543 6.21670 0.803052 0.024490 -0.409554 3.32248 19.95921 7.19224 -0.064313 -0.458046 -0.005084 4.45231 17.96214 5.47789 0.013040 -0.525923 0.650583 ----------------------------------------------------------------------------------- total drift: 0.058624 -0.000697 0.040997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.9608656191 eV energy without entropy= -444.9337662073 energy(sigma->0) = -444.95183248 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.706 2 0.723 0.929 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.924 0.162 1.789 6 0.708 0.931 0.152 1.791 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.724 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.619 0.919 0.458 1.997 12 0.725 0.928 0.057 1.710 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.723 0.920 0.060 1.703 16 0.710 0.932 0.151 1.794 17 0.703 0.915 0.171 1.789 18 0.724 0.924 0.056 1.705 19 0.706 0.917 0.148 1.772 20 0.725 0.914 0.055 1.693 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.926 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.706 0.910 0.156 1.771 27 0.709 0.923 0.151 1.782 28 0.725 0.942 0.060 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.941 0.059 1.725 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.713 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.709 0.931 0.152 1.792 37 0.705 0.917 0.158 1.781 38 0.723 0.922 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.723 0.920 0.056 1.699 41 0.706 0.915 0.148 1.770 42 0.620 0.934 0.470 2.024 43 1.237 2.967 0.005 4.210 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.237 2.976 0.009 4.223 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.244 2.945 0.010 4.199 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.934 0.009 4.191 56 1.238 2.966 0.005 4.209 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.155 0.007 0.000 0.162 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 0.006 0.000 0.155 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.140 74 1.012 2.026 0.009 3.047 75 1.475 3.745 0.006 5.225 76 1.476 3.745 0.006 5.227 77 1.476 3.740 0.006 5.222 78 1.473 3.745 0.004 5.222 79 1.471 3.741 0.007 5.219 80 1.499 3.593 0.003 5.096 -------------------------------------------------- tot 61.81 110.31 4.96 177.08 total amount of memory used by VASP MPI-rank0 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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): 820.673 User time (sec): 818.881 System time (sec): 1.792 Elapsed time (sec): 820.754 Maximum memory used (kb): 1589208. Average memory used (kb): N/A Minor page faults: 175075 Major page faults: 0 Voluntary context switches: 8836