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 2024.09.13 23:06:02 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004 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 0.99 0.32 0.75 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 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 Cl 06Sep2000 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 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 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 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 Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 5 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 0.483 0.521 0.345- 11 2.63 2 0.939 0.707 0.358- 4 1.23 63 1.38 3 0.984 0.503 0.483- 32 2.17 23 2.53 4 0.972 0.705 0.469- 2 1.23 41 1.95 5 0.005 0.238 0.432- 6 2.29 25 2.29 16 2.33 6 0.255 0.238 0.317- 5 2.29 24 2.29 8 2.33 7 0.005 0.311 0.062- 53 2.03 27 2.34 8 2.34 18 2.37 8 0.255 0.311 0.186- 6 2.33 7 2.34 26 2.34 10 2.37 9 0.005 0.388 0.436- 10 2.34 29 2.34 16 2.37 10 0.255 0.388 0.312- 9 2.34 28 2.34 8 2.37 11 0.247 0.597 0.346- 40 2.23 1 2.63 23 2.66 12 0.078 0.597 0.053- 13 0.299 0.567 0.684- 32 2.21 40 2.23 14 0.142 0.705 0.718- 15 0.255 0.238 0.817- 44 1.36 73 1.66 54 1.69 34 2.29 17 2.33 16 0.005 0.311 0.562- 5 2.33 17 2.34 36 2.34 9 2.37 17 0.255 0.311 0.686- 15 2.33 16 2.34 19 2.37 18 0.005 0.388 0.936- 19 2.34 38 2.34 7 2.37 19 0.255 0.388 0.812- 46 1.79 37 2.34 18 2.34 17 2.37 20 0.885 0.581 0.792- 33 1.28 48 1.69 32 2.08 30 2.23 21 0.593 0.145 0.519- 58 1.71 75 1.98 24 2.65 22 0.836 0.471 0.161- 66 1.67 23 2.36 23 0.071 0.514 0.259- 66 1.50 22 2.36 3 2.53 11 2.66 24 0.505 0.238 0.432- 6 2.29 25 2.29 21 2.65 25 0.755 0.238 0.317- 53 2.09 24 2.29 5 2.29 27 2.33 26 0.505 0.311 0.062- 50 2.09 34 2.33 8 2.34 27 2.34 37 2.37 27 0.755 0.311 0.186- 53 2.09 25 2.33 26 2.34 7 2.34 29 2.37 28 0.505 0.388 0.436- 10 2.34 29 2.34 29 0.755 0.388 0.312- 9 2.34 28 2.34 27 2.37 30 0.681 0.543 0.676- 33 2.01 20 2.23 31 0.566 0.706 0.847- 57 1.37 55 2.08 32 0.021 0.558 0.634- 20 2.08 3 2.17 13 2.21 33 0.759 0.611 0.758- 20 1.28 30 2.01 34 0.505 0.238 0.932- 71 1.36 50 1.61 15 2.29 35 2.29 26 2.33 35 0.755 0.238 0.817- 34 2.29 36 2.33 36 0.755 0.311 0.686- 35 2.33 16 2.34 38 2.37 37 0.505 0.388 0.936- 19 2.34 38 2.34 26 2.37 38 0.755 0.388 0.812- 18 2.34 37 2.34 36 2.37 39 0.872 0.829 0.781- 40 0.270 0.628 0.537- 11 2.23 13 2.23 41 0.797 0.667 0.564- 4 1.95 42 0.761 0.901 0.211- 43 0.257 0.775 0.213- 44 0.107 0.233 0.885- 15 1.36 54 1.45 45 0.867 0.677 0.898- 57 1.13 47 1.43 46 0.300 0.413 0.662- 61 1.13 19 1.79 47 0.889 0.678 0.029- 45 1.43 57 2.00 48 0.864 0.559 0.938- 20 1.69 49 0.210 0.177 0.554- 68 1.18 50 0.664 0.246 0.027- 71 0.77 52 1.22 34 1.61 26 2.09 51 0.335 0.142 0.936- 52 0.722 0.206 0.075- 72 1.07 50 1.22 53 0.959 0.257 0.197- 7 2.03 27 2.09 25 2.09 54 0.079 0.202 0.775- 73 1.19 44 1.45 15 1.69 55 0.344 0.672 0.923- 31 2.08 56 0.228 0.134 0.376- 58 1.81 57 0.732 0.695 0.886- 45 1.13 31 1.37 47 2.00 58 0.462 0.140 0.392- 75 1.50 21 1.71 56 1.81 59 0.593 0.856 0.626- 60 0.412 0.648 0.099- 61 0.329 0.379 0.599- 46 1.13 62 0.775 0.631 0.999- 63 0.918 0.735 0.250- 2 1.38 64 0.653 0.598 0.971- 65 0.954 0.508 0.980- 66 0.951 0.470 0.292- 23 1.50 22 1.67 67 0.470 0.217 0.628- 68 0.325 0.156 0.500- 49 1.18 69 0.507 0.227 0.246- 70 0.274 0.188 0.674- 71 0.672 0.230 0.968- 50 0.77 34 1.36 72 0.646 0.179 0.022- 52 1.07 73 0.117 0.233 0.699- 54 1.19 15 1.66 74 0.957 0.820 0.497- 75 0.629 0.114 0.353- 58 1.50 21 1.98 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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) 0.483311960 0.521134970 0.345392670 0.938742230 0.707208220 0.358039360 0.983912880 0.502954140 0.482912180 0.972189940 0.704760680 0.468569970 0.004536030 0.238335530 0.431643580 0.254536030 0.238335530 0.316658180 0.004536030 0.311252890 0.062260720 0.254536030 0.311252890 0.186041040 0.004536030 0.387757020 0.435873170 0.254536030 0.387757020 0.312428590 0.247184200 0.596665060 0.346109580 0.078463310 0.596592870 0.052739160 0.298546740 0.566762510 0.683507720 0.142397700 0.705170000 0.718162920 0.254536030 0.238335530 0.816658180 0.004536030 0.311252890 0.562260720 0.254536030 0.311252890 0.686041040 0.004536030 0.387757020 0.935873170 0.254536030 0.387757020 0.812428590 0.885464980 0.580992530 0.791798160 0.592563760 0.144574490 0.519319300 0.835641450 0.471440790 0.161158880 0.070598120 0.514396880 0.259405210 0.504536030 0.238335530 0.431643580 0.754536030 0.238335530 0.316658180 0.504536030 0.311252890 0.062260720 0.754536030 0.311252890 0.186041040 0.504536030 0.387757020 0.435873170 0.754536030 0.387757020 0.312428590 0.680717760 0.543262470 0.675786370 0.566307870 0.706483220 0.847463450 0.020616700 0.557789950 0.634109990 0.759376470 0.610552370 0.757505160 0.504536030 0.238335530 0.931643580 0.754536030 0.238335530 0.816658180 0.754536030 0.311252890 0.686041040 0.504536030 0.387757020 0.935873170 0.754536030 0.387757020 0.812428590 0.871642490 0.828639490 0.781191680 0.270117030 0.628052460 0.537304190 0.797325320 0.666801150 0.564035080 0.760916240 0.901260100 0.211321540 0.257282860 0.774591720 0.213241220 0.106811740 0.233308350 0.884726660 0.867108930 0.677006960 0.897847610 0.300277970 0.413177400 0.662165210 0.889209170 0.678300590 0.028935270 0.863607640 0.559122640 0.938438500 0.210234120 0.176893500 0.554243060 0.663676880 0.245884900 0.027179990 0.335423760 0.142079640 0.936148090 0.721788750 0.205876680 0.074660990 0.959212330 0.256967680 0.196789020 0.079485920 0.201521500 0.774959290 0.344449470 0.671856790 0.923224030 0.227992960 0.133579120 0.375633640 0.732225510 0.694777500 0.886232540 0.461629900 0.139741740 0.392119080 0.592592900 0.855970350 0.626099970 0.412335900 0.648041660 0.098840700 0.329088510 0.378870230 0.599021490 0.774832110 0.630554160 0.999028660 0.917987180 0.735174670 0.250128960 0.653093500 0.598408530 0.970955330 0.954369440 0.508234340 0.980486790 0.951101280 0.469689000 0.292258850 0.470274570 0.216561310 0.628360330 0.325232740 0.155942630 0.500227280 0.506758350 0.226903950 0.246169700 0.273810380 0.188138580 0.673843770 0.672139190 0.229697260 0.967590630 0.645500150 0.178590100 0.021619980 0.117416350 0.233267530 0.698980780 0.956942570 0.820196480 0.496734880 0.628823300 0.113730250 0.353205080 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.043498497 0.000000000 0.000000000 0.333333333 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 0.043498497 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 0.333333 0.000000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.043498 0.000000 0.000000 2.000000 0.000000 0.000000 0.046137 1.000000 0.043498 0.000000 0.046137 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 189 number of dos NEDOS = 301 number of ions NIONS = 75 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 = 40 14 5 15 1 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 = 2 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 = 60; 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 35.45 1.00 14.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 5.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 0.75 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 299.0000 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 = 0.13E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.04 189.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.854412 1.614604 9.932518 0.730019 Thomas-Fermi vector in A = 1.971004 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 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 39 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 0.167 0.04349850 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.04613712 0.167 0.04349850 0.00000000 0.04613712 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.50000000 0.167 0.33333333 0.00000000 0.50000000 0.333 position of ions in fractional coordinates (direct lattice) 0.48331196 0.52113497 0.34539267 0.93874223 0.70720822 0.35803936 0.98391288 0.50295414 0.48291218 0.97218994 0.70476068 0.46856997 0.00453603 0.23833553 0.43164358 0.25453603 0.23833553 0.31665818 0.00453603 0.31125289 0.06226072 0.25453603 0.31125289 0.18604104 0.00453603 0.38775702 0.43587317 0.25453603 0.38775702 0.31242859 0.24718420 0.59666506 0.34610958 0.07846331 0.59659287 0.05273916 0.29854674 0.56676251 0.68350772 0.14239770 0.70517000 0.71816292 0.25453603 0.23833553 0.81665818 0.00453603 0.31125289 0.56226072 0.25453603 0.31125289 0.68604104 0.00453603 0.38775702 0.93587317 0.25453603 0.38775702 0.81242859 0.88546498 0.58099253 0.79179816 0.59256376 0.14457449 0.51931930 0.83564145 0.47144079 0.16115888 0.07059812 0.51439688 0.25940521 0.50453603 0.23833553 0.43164358 0.75453603 0.23833553 0.31665818 0.50453603 0.31125289 0.06226072 0.75453603 0.31125289 0.18604104 0.50453603 0.38775702 0.43587317 0.75453603 0.38775702 0.31242859 0.68071776 0.54326247 0.67578637 0.56630787 0.70648322 0.84746345 0.02061670 0.55778995 0.63410999 0.75937647 0.61055237 0.75750516 0.50453603 0.23833553 0.93164358 0.75453603 0.23833553 0.81665818 0.75453603 0.31125289 0.68604104 0.50453603 0.38775702 0.93587317 0.75453603 0.38775702 0.81242859 0.87164249 0.82863949 0.78119168 0.27011703 0.62805246 0.53730419 0.79732532 0.66680115 0.56403508 0.76091624 0.90126010 0.21132154 0.25728286 0.77459172 0.21324122 0.10681174 0.23330835 0.88472666 0.86710893 0.67700696 0.89784761 0.30027797 0.41317740 0.66216521 0.88920917 0.67830059 0.02893527 0.86360764 0.55912264 0.93843850 0.21023412 0.17689350 0.55424306 0.66367688 0.24588490 0.02717999 0.33542376 0.14207964 0.93614809 0.72178875 0.20587668 0.07466099 0.95921233 0.25696768 0.19678902 0.07948592 0.20152150 0.77495929 0.34444947 0.67185679 0.92322403 0.22799296 0.13357912 0.37563364 0.73222551 0.69477750 0.88623254 0.46162990 0.13974174 0.39211908 0.59259290 0.85597035 0.62609997 0.41233590 0.64804166 0.09884070 0.32908851 0.37887023 0.59902149 0.77483211 0.63055416 0.99902866 0.91798718 0.73517467 0.25012896 0.65309350 0.59840853 0.97095533 0.95436944 0.50823434 0.98048679 0.95110128 0.46968900 0.29225885 0.47027457 0.21656131 0.62836033 0.32523274 0.15594263 0.50022728 0.50675835 0.22690395 0.24616970 0.27381038 0.18813858 0.67384377 0.67213919 0.22969726 0.96759063 0.64550015 0.17859010 0.02161998 0.11741635 0.23326753 0.69898078 0.95694257 0.82019648 0.49673488 0.62882330 0.11373025 0.35320508 position of ions in cartesian coordinates (Angst): 3.70366788 13.19836848 3.74311017 7.19367558 17.91089682 3.88016563 7.53982279 12.73791714 5.23344485 7.44998873 17.84890993 5.07801459 0.03476005 6.03613330 4.67783370 1.95053505 6.03613330 3.43170703 0.03476005 7.88285294 0.67473561 1.95053505 7.88285294 2.01617512 0.03476005 9.82041184 4.72367087 1.95053505 9.82041184 3.38586986 1.89419724 15.11125864 3.75087951 0.60127219 15.10943034 0.57154799 2.28779352 14.35394068 7.40735087 1.09120781 17.85927645 7.78291829 1.95053505 6.03613330 8.85033703 0.03476005 7.88285294 6.09336561 1.95053505 7.88285294 7.43480512 0.03476005 9.82041184 10.14230087 1.95053505 9.82041184 8.80449986 6.78540669 14.71433301 8.58092253 4.54087535 3.66152245 5.62799828 6.40360400 11.93980374 1.74652068 0.54100045 13.02771826 2.81124171 3.86631005 6.03613330 4.67783370 5.78208505 6.03613330 3.43170703 3.86631005 7.88285294 0.67473561 5.78208505 7.88285294 2.01617512 3.86631005 9.82041184 4.72367087 5.78208505 9.82041184 3.38586986 5.21640827 13.75877397 7.32367260 4.33967384 17.89253533 9.18418175 0.15798783 14.12669983 6.87201483 5.81917783 15.46297143 8.20928037 3.86631005 6.03613330 10.09646370 5.78208505 6.03613330 8.85033703 5.78208505 7.88285294 7.43480512 3.86631005 9.82041184 10.14230087 5.78208505 9.82041184 8.80449986 6.67948357 20.98628945 8.46597735 2.06993381 15.90618221 5.82290521 6.10998366 16.88753929 6.11259481 5.83097724 22.82549354 2.29014647 1.97158428 19.61746482 2.31095054 0.81850904 5.90881393 9.58801284 6.64474244 17.14601367 9.73020799 2.30106011 10.46421347 7.17605654 6.81409879 17.17877640 0.31357904 6.61791171 14.16045181 10.17010202 1.61104508 4.48004016 6.00647614 5.08582230 6.22733015 0.29455662 2.57038582 3.59833738 10.14528025 5.53113937 5.21407397 0.80912056 7.35054001 6.50801486 2.13265377 0.60910855 5.10377381 8.39843532 2.63955073 17.01557943 10.00521885 1.74713285 3.38305151 4.07083942 5.61111731 17.59607392 9.60433246 3.53751609 3.53912726 4.24949642 4.54109865 21.67847628 6.78520816 3.15977124 16.41243269 1.07116236 2.52183816 9.59534322 6.49175163 5.93761594 15.96954077 10.82673334 7.03462756 18.61918073 2.71071257 5.00472080 15.15541411 10.52249536 7.31342846 12.87164454 10.62579027 7.28838422 11.89543755 3.16728514 3.60376106 5.48467505 6.80970427 2.49229101 3.94943424 5.42109309 3.88333991 5.74661482 2.66780504 2.09823632 4.76483530 7.30262013 5.15066983 5.81735875 10.48603123 4.94653220 4.52300859 0.23430134 0.89977323 5.90778012 7.57503645 7.33314661 20.77246009 5.38324505 4.81873583 2.88035506 3.82777529 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178 maximum and minimum number of plane-waves per node : 38281 38169 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 477784. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 8416. kBytes fftplans : 26165. kBytes grid : 99554. kBytes one-center: 460. kBytes wavefun : 313189. 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 299.0000000 magnetization 0.4450000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2358 Maximum index for augmentation-charges 1516 (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 : 3123 total energy-change (2. order) : 0.1852179E+04 (-0.1010169E+05) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -19910.17293552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.82697847 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.00611859 eigenvalues EBANDS = -351.30579935 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1852.17886654 eV energy without entropy = 1852.18498514 energy(sigma->0) = 1852.18090607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4014 total energy-change (2. order) :-0.1784873E+04 (-0.1708768E+04) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -19910.17293552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.82697847 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.00842815 eigenvalues EBANDS = -2136.19364763 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 67.30556500 eV energy without entropy = 67.29713686 energy(sigma->0) = 67.30275562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3915 total energy-change (2. order) :-0.2911954E+03 (-0.2812325E+03) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -19910.17293552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.82697847 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.00317924 eigenvalues EBANDS = -2427.37745492 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -223.88984966 eV energy without entropy = -223.88667043 energy(sigma->0) = -223.88878992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4077 total energy-change (2. order) :-0.1516765E+02 (-0.1485046E+02) number of electron 299.0000000 magnetization 0.4450000 augmentation part 299.0000000 magnetization 0.4450000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -19910.17293552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.82697847 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = 0.00374567 eigenvalues EBANDS = -2442.55203332 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.05750317 eV energy without entropy = -239.06124883 energy(sigma->0) = -239.05875172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 4455 total energy-change (2. order) :-0.7144716E+00 (-0.6879985E+00) number of electron 299.0000323 magnetization 0.4198280 augmentation part -3.9865659 magnetization 0.2461859 Broyden mixing: rms(total) = 0.78263E+01 rms(broyden)= 0.78238E+01 rms(prec ) = 0.80580E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -19910.17293552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 166.82697847 PAW double counting = 10239.95902789 -9563.30171726 entropy T*S EENTRO = -0.00058696 eigenvalues EBANDS = -2443.26217231 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.77197477 eV energy without entropy = -239.77138782 energy(sigma->0) = -239.77177912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4068 total energy-change (2. order) :-0.3128223E+02 (-0.3133421E+02) number of electron 299.0000078 magnetization 0.4074875 augmentation part -9.8542321 magnetization 0.2821256 Broyden mixing: rms(total) = 0.76328E+01 rms(broyden)= 0.76304E+01 rms(prec ) = 0.87463E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5453 0.5453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20158.93614267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 189.13172239 PAW double counting = 17135.03334447 -16465.27770437 entropy T*S EENTRO = -0.01022371 eigenvalues EBANDS = -2241.17463274 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -271.05420572 eV energy without entropy = -271.04398201 energy(sigma->0) = -271.05079782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 4239 total energy-change (2. order) : 0.4978160E+02 (-0.1257413E+02) number of electron 299.0000324 magnetization 0.3740908 augmentation part -5.4915533 magnetization 0.2978449 Broyden mixing: rms(total) = 0.54602E+01 rms(broyden)= 0.54572E+01 rms(prec ) = 0.64349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8450 1.3749 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20227.22915984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 181.13146577 PAW double counting = 19840.59135759 -19170.10162983 entropy T*S EENTRO = 0.00565664 eigenvalues EBANDS = -2115.84972727 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -221.27260606 eV energy without entropy = -221.27826270 energy(sigma->0) = -221.27449161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 4365 total energy-change (2. order) :-0.1849701E+02 (-0.3258154E+02) number of electron 299.0000304 magnetization 0.3523326 augmentation part -4.9272631 magnetization 0.2331660 Broyden mixing: rms(total) = 0.46966E+01 rms(broyden)= 0.46953E+01 rms(prec ) = 0.66407E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8103 1.6991 0.3659 0.3659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20031.94486691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 183.40032548 PAW double counting = 25413.50829770 -24743.75676925 entropy T*S EENTRO = 0.09163653 eigenvalues EBANDS = -2331.24766718 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -239.76961273 eV energy without entropy = -239.86124926 energy(sigma->0) = -239.80015824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 4383 total energy-change (2. order) : 0.1491527E+02 (-0.2642817E+02) number of electron 299.0000323 magnetization 0.3371582 augmentation part -5.3505654 magnetization 0.0785473 Broyden mixing: rms(total) = 0.30100E+01 rms(broyden)= 0.30083E+01 rms(prec ) = 0.48885E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8048 2.1185 0.4388 0.4388 0.2231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20201.32766591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 185.28355913 PAW double counting = 29591.57759686 -28922.35245355 entropy T*S EENTRO = -0.03239505 eigenvalues EBANDS = -2148.18241128 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -224.85433892 eV energy without entropy = -224.82194387 energy(sigma->0) = -224.84354057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4401 total energy-change (2. order) : 0.9617221E+01 (-0.1230261E+02) number of electron 299.0000246 magnetization 0.3266204 augmentation part -6.2569082 magnetization 0.2605776 Broyden mixing: rms(total) = 0.41338E+01 rms(broyden)= 0.41316E+01 rms(prec ) = 0.52896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7069 2.2482 0.4553 0.4553 0.2476 0.1280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20201.80164505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 187.78997486 PAW double counting = 33241.97363333 -32573.42387573 entropy T*S EENTRO = 0.01172019 eigenvalues EBANDS = -2139.96635680 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -215.23711830 eV energy without entropy = -215.24883849 energy(sigma->0) = -215.24102503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3726 total energy-change (2. order) : 0.6021243E+01 (-0.3768027E+01) number of electron 299.0000243 magnetization 0.3171576 augmentation part -6.4244343 magnetization 0.2295276 Broyden mixing: rms(total) = 0.40694E+01 rms(broyden)= 0.40675E+01 rms(prec ) = 0.45701E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6650 2.3891 0.6138 0.3831 0.2349 0.1845 0.1845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20206.03126944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 188.89638590 PAW double counting = 34558.83848321 -33890.54202204 entropy T*S EENTRO = 0.03309678 eigenvalues EBANDS = -2130.58998102 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -209.21587572 eV energy without entropy = -209.24897250 energy(sigma->0) = -209.22690798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3582 total energy-change (2. order) : 0.1029964E+02 (-0.1373683E+01) number of electron 299.0000271 magnetization 0.3099806 augmentation part -5.7923914 magnetization 0.2739804 Broyden mixing: rms(total) = 0.21078E+01 rms(broyden)= 0.21056E+01 rms(prec ) = 0.25873E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6142 2.4464 0.5723 0.4659 0.2320 0.2320 0.2209 0.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20232.06928020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 189.76789214 PAW double counting = 35598.97274993 -34930.88634518 entropy T*S EENTRO = 0.01433963 eigenvalues EBANDS = -2094.89502243 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -198.91623521 eV energy without entropy = -198.93057484 energy(sigma->0) = -198.92101509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3933 total energy-change (2. order) : 0.6047787E+01 (-0.7685911E+00) number of electron 299.0000245 magnetization 0.3103147 augmentation part -6.5510761 magnetization 0.0410518 Broyden mixing: rms(total) = 0.24554E+01 rms(broyden)= 0.24539E+01 rms(prec ) = 0.28349E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6129 2.4238 0.5981 0.5166 0.5166 0.3392 0.2136 0.1476 0.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20217.96152034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.30418832 PAW double counting = 35790.67542342 -35122.64591057 entropy T*S EENTRO = -0.02389586 eigenvalues EBANDS = -2103.39616454 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -192.86844868 eV energy without entropy = -192.84455281 energy(sigma->0) = -192.86048339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3942 total energy-change (2. order) :-0.1220934E+00 (-0.3014323E+01) number of electron 299.0000262 magnetization 0.3073958 augmentation part -6.2500197 magnetization 0.2842208 Broyden mixing: rms(total) = 0.22534E+01 rms(broyden)= 0.22514E+01 rms(prec ) = 0.26481E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5769 2.4500 0.6470 0.5690 0.5690 0.2908 0.2303 0.1656 0.1656 0.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20213.53604965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.34849867 PAW double counting = 35559.98350035 -34891.84035663 entropy T*S EENTRO = 0.09228846 eigenvalues EBANDS = -2108.21785421 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -192.99054213 eV energy without entropy = -193.08283059 energy(sigma->0) = -193.02130495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4302 total energy-change (2. order) : 0.5082218E+00 (-0.1803723E+01) number of electron 299.0000247 magnetization 0.2994992 augmentation part -6.4470124 magnetization 0.2667188 Broyden mixing: rms(total) = 0.18411E+01 rms(broyden)= 0.18389E+01 rms(prec ) = 0.20842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5797 2.4557 0.7270 0.7270 0.5245 0.4258 0.2825 0.2032 0.1658 0.1658 0.1193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20210.59516301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.27500082 PAW double counting = 35479.99532789 -34811.77495391 entropy T*S EENTRO = -0.14324510 eigenvalues EBANDS = -2110.41871795 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -192.48232036 eV energy without entropy = -192.33907526 energy(sigma->0) = -192.43457200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4131 total energy-change (2. order) : 0.1910329E+01 (-0.8766042E+00) number of electron 299.0000283 magnetization 0.2889520 augmentation part -5.6930110 magnetization 0.2929408 Broyden mixing: rms(total) = 0.14658E+01 rms(broyden)= 0.14645E+01 rms(prec ) = 0.18274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5973 2.4817 0.9187 0.9187 0.5002 0.5002 0.2989 0.2989 0.1713 0.1713 0.1907 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20202.84748799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.04624150 PAW double counting = 35051.37681829 -34383.04849201 entropy T*S EENTRO = 0.09337665 eigenvalues EBANDS = -2116.37187885 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -190.57199150 eV energy without entropy = -190.66536815 energy(sigma->0) = -190.60311705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3483 total energy-change (2. order) :-0.1411214E+01 (-0.1406695E+01) number of electron 299.0000230 magnetization 0.2910034 augmentation part -7.0000590 magnetization -0.0271764 Broyden mixing: rms(total) = 0.27911E+01 rms(broyden)= 0.27897E+01 rms(prec ) = 0.31796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5640 2.4680 0.9482 0.9482 0.4905 0.4905 0.3581 0.2611 0.1680 0.1680 0.1774 0.1774 0.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20197.88881079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.49664935 PAW double counting = 34961.12544106 -34292.85007576 entropy T*S EENTRO = 0.03439094 eigenvalues EBANDS = -2123.08023137 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -191.98320567 eV energy without entropy = -192.01759661 energy(sigma->0) = -191.99466932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3609 total energy-change (2. order) : 0.1987500E+01 (-0.3611007E+00) number of electron 299.0000220 magnetization 0.2783618 augmentation part -7.1108785 magnetization 0.0883065 Broyden mixing: rms(total) = 0.23237E+01 rms(broyden)= 0.23215E+01 rms(prec ) = 0.26578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5478 2.4724 1.0120 1.0120 0.4881 0.4881 0.3218 0.3218 0.1877 0.1844 0.1844 0.1645 0.1645 0.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20193.91425733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.32187438 PAW double counting = 34782.94180554 -34114.60087818 entropy T*S EENTRO = -0.11078426 eigenvalues EBANDS = -2124.81289644 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.99570540 eV energy without entropy = -189.88492113 energy(sigma->0) = -189.95877731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3555 total energy-change (2. order) : 0.5010976E+00 (-0.4314903E+00) number of electron 299.0000254 magnetization 0.2861909 augmentation part -6.3513532 magnetization 2.1264805 Broyden mixing: rms(total) = 0.16681E+01 rms(broyden)= 0.16661E+01 rms(prec ) = 0.17456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5229 2.4793 1.0408 1.0408 0.4882 0.4882 0.3190 0.3190 0.2285 0.2285 0.1885 0.1621 0.1621 0.1190 0.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20190.31998590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.21419221 PAW double counting = 34643.27099609 -33974.85647929 entropy T*S EENTRO = 0.00263991 eigenvalues EBANDS = -2127.98540172 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.49460781 eV energy without entropy = -189.49724771 energy(sigma->0) = -189.49548778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) :-0.7644726E-01 (-0.2018539E-01) number of electron 299.0000255 magnetization 0.2758552 augmentation part -6.3190281 magnetization 1.6932781 Broyden mixing: rms(total) = 0.14460E+01 rms(broyden)= 0.14459E+01 rms(prec ) = 0.15509E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5169 2.4711 1.0749 1.0749 0.5098 0.4099 0.4099 0.2696 0.2696 0.2631 0.2631 0.1914 0.1646 0.1646 0.1183 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20189.95278660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.18687219 PAW double counting = 34634.35048295 -33965.93067885 entropy T*S EENTRO = -0.06733158 eigenvalues EBANDS = -2128.33704407 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.57105506 eV energy without entropy = -189.50372349 energy(sigma->0) = -189.54861120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3717 total energy-change (2. order) :-0.1275981E+00 (-0.2520224E+00) number of electron 299.0000272 magnetization 0.2573756 augmentation part -5.9477115 magnetization 0.7028754 Broyden mixing: rms(total) = 0.11172E+01 rms(broyden)= 0.11158E+01 rms(prec ) = 0.13212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4922 2.4735 1.0799 1.0799 0.4677 0.3939 0.3939 0.2966 0.2966 0.2796 0.1964 0.1964 0.1854 0.1583 0.1583 0.1188 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20188.78720394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.05935241 PAW double counting = 34528.72610775 -33860.25976937 entropy T*S EENTRO = -0.01412813 eigenvalues EBANDS = -2129.60244279 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.69865317 eV energy without entropy = -189.68452504 energy(sigma->0) = -189.69394379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3465 total energy-change (2. order) :-0.2741142E+00 (-0.4714680E+00) number of electron 299.0000254 magnetization 0.2489977 augmentation part -6.3806404 magnetization 1.2504422 Broyden mixing: rms(total) = 0.15285E+01 rms(broyden)= 0.15245E+01 rms(prec ) = 0.16534E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5264 2.4814 1.2313 1.2313 0.5492 0.5207 0.5207 0.2203 0.3903 0.2905 0.2905 0.2432 0.2432 0.1889 0.1629 0.1629 0.1185 0.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20185.97606050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.17375572 PAW double counting = 34424.25735091 -33755.76694448 entropy T*S EENTRO = 0.07395332 eigenvalues EBANDS = -2132.91425319 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.97276732 eV energy without entropy = -190.04672064 energy(sigma->0) = -189.99741843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3402 total energy-change (2. order) : 0.1003993E+01 (-0.9578039E-01) number of electron 299.0000246 magnetization 0.2417882 augmentation part -6.6342638 magnetization 0.5881828 Broyden mixing: rms(total) = 0.19566E+01 rms(broyden)= 0.19554E+01 rms(prec ) = 0.21994E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5014 2.4822 1.2361 1.2361 0.5228 0.5228 0.5380 0.2369 0.3956 0.2914 0.2914 0.2421 0.2421 0.1889 0.1629 0.1629 0.1185 0.1030 0.0523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20184.46137711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.85415510 PAW double counting = 34352.63593426 -33684.13007887 entropy T*S EENTRO = -0.02719618 eigenvalues EBANDS = -2134.01964288 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -188.96877479 eV energy without entropy = -188.94157861 energy(sigma->0) = -188.95970939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3249 total energy-change (2. order) :-0.3784480E+00 (-0.6725551E-01) number of electron 299.0000252 magnetization 0.2388334 augmentation part -6.4672738 magnetization 0.2636700 Broyden mixing: rms(total) = 0.15267E+01 rms(broyden)= 0.15245E+01 rms(prec ) = 0.16920E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5022 2.4837 1.2910 1.2910 0.5486 0.5486 0.4763 0.4763 0.2715 0.2959 0.2959 0.2422 0.2422 0.1631 0.1631 0.1889 0.2106 0.1185 0.1322 0.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20183.23433427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.42572892 PAW double counting = 34310.83021945 -33642.30728494 entropy T*S EENTRO = -0.02121853 eigenvalues EBANDS = -2135.21976431 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.34722278 eV energy without entropy = -189.32600426 energy(sigma->0) = -189.34014994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3294 total energy-change (2. order) : 0.2782891E+00 (-0.1674988E-01) number of electron 299.0000251 magnetization 0.2117289 augmentation part -6.4321871 magnetization 0.7452695 Broyden mixing: rms(total) = 0.13804E+01 rms(broyden)= 0.13798E+01 rms(prec ) = 0.15393E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5326 2.5089 1.4476 1.4476 0.6797 0.6797 0.3438 0.4933 0.4933 0.3727 0.2457 0.2457 0.2921 0.2921 0.1631 0.1631 0.1886 0.2143 0.1185 0.1592 0.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20182.82587350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.48688620 PAW double counting = 34291.06128607 -33622.53373903 entropy T*S EENTRO = -0.09888675 eigenvalues EBANDS = -2135.33803760 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.06893373 eV energy without entropy = -188.97004697 energy(sigma->0) = -189.03597147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3483 total energy-change (2. order) : 0.1461741E+00 (-0.1566668E+00) number of electron 299.0000259 magnetization 0.2093032 augmentation part -6.3647891 magnetization 0.6532316 Broyden mixing: rms(total) = 0.10890E+01 rms(broyden)= 0.10742E+01 rms(prec ) = 0.11764E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5081 2.5090 1.4494 1.4494 0.6812 0.6812 0.3457 0.4938 0.4938 0.3725 0.2456 0.2456 0.2923 0.2923 0.1631 0.1631 0.1886 0.2148 0.1185 0.1594 0.1034 0.0082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20179.36899041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.55479765 PAW double counting = 34179.40025521 -33510.83490081 entropy T*S EENTRO = -0.06476448 eigenvalues EBANDS = -2138.78858769 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -188.92275963 eV energy without entropy = -188.85799515 energy(sigma->0) = -188.90117147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) :-0.2441816E+00 (-0.3229347E-01) number of electron 299.0000259 magnetization 0.1924796 augmentation part -6.3894806 magnetization 0.5518852 Broyden mixing: rms(total) = 0.11553E+01 rms(broyden)= 0.11529E+01 rms(prec ) = 0.12526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5330 2.5366 1.5895 1.5895 0.8020 0.8020 0.5216 0.5216 0.3188 0.4449 0.2915 0.2915 0.2460 0.2460 0.2396 0.2396 0.1888 0.1631 0.1631 0.1185 0.1586 0.1505 0.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20179.22143476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.46093712 PAW double counting = 34170.31200307 -33501.74121090 entropy T*S EENTRO = -0.01353994 eigenvalues EBANDS = -2139.14312673 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.16694124 eV energy without entropy = -189.15340131 energy(sigma->0) = -189.16242793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3258 total energy-change (2. order) : 0.9897925E+00 (-0.4872383E-01) number of electron 299.0000261 magnetization 0.1950902 augmentation part -6.3544317 magnetization -0.0086812 Broyden mixing: rms(total) = 0.83792E+00 rms(broyden)= 0.83457E+00 rms(prec ) = 0.89325E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5172 2.5567 1.5819 1.5819 0.8200 0.8200 0.5318 0.5318 0.3138 0.4337 0.2916 0.2916 0.2470 0.2470 0.2317 0.2317 0.1888 0.1631 0.1631 0.1185 0.1601 0.1601 0.1034 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20177.58452153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 191.05768676 PAW double counting = 34094.38139908 -33425.79087879 entropy T*S EENTRO = -0.09665353 eigenvalues EBANDS = -2140.32361167 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -188.17714878 eV energy without entropy = -188.08049525 energy(sigma->0) = -188.14493094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3285 total energy-change (2. order) :-0.5223427E+00 (-0.4395259E-01) number of electron 299.0000259 magnetization 0.1953532 augmentation part -6.3066945 magnetization -0.2642580 Broyden mixing: rms(total) = 0.86679E+00 rms(broyden)= 0.86132E+00 rms(prec ) = 0.93696E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5056 2.5604 1.5654 1.5654 0.8339 0.8339 0.5325 0.5325 0.3098 0.4509 0.2459 0.2459 0.2919 0.2919 0.2482 0.2482 0.1631 0.1631 0.1185 0.1887 0.1971 0.1755 0.1593 0.1034 0.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20177.12695849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.68494968 PAW double counting = 34077.19749367 -33408.59463206 entropy T*S EENTRO = -0.11601236 eigenvalues EBANDS = -2140.92376283 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -188.69949149 eV energy without entropy = -188.58347913 energy(sigma->0) = -188.66082071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) :-0.4099240E+00 (-0.6879920E-02) number of electron 299.0000260 magnetization 0.1984652 augmentation part -6.2631268 magnetization -0.2125337 Broyden mixing: rms(total) = 0.89068E+00 rms(broyden)= 0.88969E+00 rms(prec ) = 0.98284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4909 2.5664 1.5642 1.5642 0.8384 0.8384 0.5334 0.5334 0.3200 0.4445 0.2458 0.2458 0.2910 0.2910 0.2509 0.2509 0.1631 0.1631 0.1887 0.2036 0.1185 0.1690 0.1690 0.1580 0.1034 0.0575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20177.13125690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.40540714 PAW double counting = 34075.75034259 -33407.14733242 entropy T*S EENTRO = -0.10372023 eigenvalues EBANDS = -2141.06228661 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.10941554 eV energy without entropy = -189.00569531 energy(sigma->0) = -189.07484213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3177 total energy-change (2. order) :-0.7410394E-01 (-0.2593872E-01) number of electron 299.0000255 magnetization 0.1978144 augmentation part -6.3391341 magnetization -0.3292201 Broyden mixing: rms(total) = 0.89171E+00 rms(broyden)= 0.89057E+00 rms(prec ) = 0.97102E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4740 2.5666 1.5626 1.5626 0.8386 0.8386 0.5329 0.5329 0.4466 0.3172 0.2917 0.2917 0.2458 0.2458 0.2490 0.2490 0.1631 0.1631 0.1887 0.2003 0.1185 0.1714 0.1714 0.1581 0.1034 0.0577 0.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20176.86658790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.36222243 PAW double counting = 34075.29253581 -33406.68982742 entropy T*S EENTRO = -0.11978342 eigenvalues EBANDS = -2141.34150988 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.18351948 eV energy without entropy = -189.06373606 energy(sigma->0) = -189.14359168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3177 total energy-change (2. order) : 0.2685983E-01 (-0.1535922E-01) number of electron 299.0000256 magnetization 0.1955700 augmentation part -6.2855994 magnetization -0.2683352 Broyden mixing: rms(total) = 0.87473E+00 rms(broyden)= 0.87340E+00 rms(prec ) = 0.96192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4808 2.5865 1.5786 1.5786 0.8564 0.8564 0.5255 0.5255 0.3244 0.3590 0.3590 0.3097 0.3097 0.2442 0.2442 0.2779 0.2779 0.2396 0.1887 0.1631 0.1631 0.1185 0.2050 0.2050 0.1583 0.1034 0.1299 0.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20176.78127173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.39729405 PAW double counting = 34071.46102469 -33402.85282339 entropy T*S EENTRO = -0.09845948 eigenvalues EBANDS = -2141.46185468 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.15665965 eV energy without entropy = -189.05820017 energy(sigma->0) = -189.12383983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 3195 total energy-change (2. order) : 0.1621983E+00 (-0.9589631E-02) number of electron 299.0000257 magnetization 0.2046386 augmentation part -6.2785201 magnetization -0.5013777 Broyden mixing: rms(total) = 0.87682E+00 rms(broyden)= 0.87562E+00 rms(prec ) = 0.98560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4787 2.5922 1.5654 1.5654 0.8614 0.8614 0.5801 0.5052 0.5052 0.3225 0.3488 0.3488 0.3034 0.3034 0.2457 0.2457 0.2517 0.2517 0.1631 0.1631 0.1887 0.2142 0.1185 0.2034 0.2034 0.1579 0.1034 0.1361 0.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20176.23608134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.48702536 PAW double counting = 34065.50249605 -33396.88521017 entropy T*S EENTRO = -0.13138694 eigenvalues EBANDS = -2141.91073516 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -188.99446131 eV energy without entropy = -188.86307437 energy(sigma->0) = -188.95066566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3195 total energy-change (2. order) :-0.2091952E+00 (-0.3990840E-01) number of electron 299.0000265 magnetization 0.2033539 augmentation part -6.1920764 magnetization -0.8839524 Broyden mixing: rms(total) = 0.92102E+00 rms(broyden)= 0.91915E+00 rms(prec ) = 0.10335E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4715 2.5817 1.4984 1.4984 0.9233 0.9233 0.6755 0.4806 0.4806 0.3282 0.3594 0.3594 0.2452 0.2452 0.2974 0.2974 0.2690 0.2690 0.2254 0.1887 0.1631 0.1631 0.2539 0.1185 0.1707 0.1707 0.1582 0.1034 0.1327 0.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20175.14492382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.33592170 PAW double counting = 34050.15090886 -33381.51841112 entropy T*S EENTRO = -0.08671693 eigenvalues EBANDS = -2143.11986604 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.20365646 eV energy without entropy = -189.11693953 energy(sigma->0) = -189.17475082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3213 total energy-change (2. order) :-0.6430350E-01 (-0.1621455E-02) number of electron 299.0000265 magnetization 0.1950833 augmentation part -6.1888952 magnetization -0.8459772 Broyden mixing: rms(total) = 0.90283E+00 rms(broyden)= 0.90267E+00 rms(prec ) = 0.10165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4727 2.5864 1.5209 1.5209 0.9178 0.9178 0.6642 0.4144 0.4657 0.4657 0.3060 0.3666 0.3666 0.3190 0.3190 0.2451 0.2451 0.2864 0.2577 0.2577 0.2332 0.1631 0.1631 0.1887 0.1185 0.1905 0.1905 0.1576 0.1034 0.1384 0.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20175.09966972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.28302461 PAW double counting = 34050.08235573 -33381.44990582 entropy T*S EENTRO = -0.08874492 eigenvalues EBANDS = -2143.17445073 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.26795996 eV energy without entropy = -189.17921504 energy(sigma->0) = -189.23837832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) : 0.3179499E-01 (-0.1671881E-01) number of electron 299.0000260 magnetization 0.1949112 augmentation part -6.3020280 magnetization -0.8728949 Broyden mixing: rms(total) = 0.84890E+00 rms(broyden)= 0.84857E+00 rms(prec ) = 0.93760E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4602 2.5884 1.5186 1.5186 0.9246 0.9246 0.6612 0.4039 0.4648 0.4648 0.3051 0.3609 0.3609 0.3427 0.3049 0.3049 0.2451 0.2451 0.2595 0.2595 0.2314 0.1887 0.1631 0.1631 0.1185 0.1882 0.1882 0.1576 0.1034 0.1383 0.0759 0.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 123.65170997 Ewald energy TEWEN = 8471.97380700 -Hartree energ DENC = -20174.96036716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 190.29364448 PAW double counting = 34055.52319946 -33386.89307825 entropy T*S EENTRO = -0.12664987 eigenvalues EBANDS = -2143.25234453 atomic energy EATOM = 12674.55391393 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -189.23616497 eV energy without entropy = -189.10951510 energy(sigma->0) = -189.19394835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) ---------------------------------------