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 07:48:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.062- 13 2.36 19 2.38 24 2.38 3 2.38 2 0.851 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.862 0.544 0.441- 51 1.63 6 2.38 18 2.38 27 2.38 6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.38 7 0.846 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.230 0.313- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.655 0.518- 76 1.61 74 1.71 80 1.72 43 1.72 78 1.80 12 0.851 0.309 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.389 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.40 37 2.42 17 0.105 0.544 0.820- 48 1.60 20 2.40 16 2.40 36 2.41 18 0.852 0.465 0.560- 2 2.36 20 2.38 5 2.38 40 2.38 19 0.846 0.230 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.102 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.062- 33 2.36 39 2.38 24 2.38 3 2.38 23 0.351 0.385 0.443- 32 2.35 25 2.35 38 2.35 4 2.36 24 0.600 0.309 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.385 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.348 0.540 0.437- 43 1.63 38 2.37 6 2.37 27 2.38 27 0.606 0.545 0.315- 52 1.67 26 2.38 5 2.38 30 2.41 28 0.356 0.459 0.070- 33 2.34 36 2.34 9 2.37 30 2.38 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.603 0.463 0.202- 25 2.34 7 2.37 28 2.38 27 2.41 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.601 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.356 0.537 0.954- 47 1.67 28 2.34 37 2.40 17 2.41 37 0.602 0.542 0.817- 56 1.62 40 2.39 36 2.40 16 2.42 38 0.352 0.463 0.560- 23 2.35 26 2.37 20 2.38 40 2.38 39 0.346 0.230 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.590 0.664 0.741- 75 1.60 77 1.60 56 1.67 74 1.67 43 0.310 0.588 0.533- 26 1.63 11 1.72 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.110 0.605 0.783- 63 1.01 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.880 0.590 0.544- 66 0.99 5 1.63 52 0.619 0.592 0.207- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.179 0.216- 69 1.00 31 1.69 55 0.862 0.591 0.043- 70 1.02 16 1.67 56 0.596 0.598 0.743- 37 1.62 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.180 0.714- 72 1.01 41 1.69 59 0.013 0.595 0.148- 44 1.01 60 0.934 0.176 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.02 63 0.121 0.627 0.705- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.177 0.654- 50 1.01 66 0.956 0.622 0.540- 51 0.99 67 0.516 0.596 0.150- 52 1.01 68 0.434 0.175 0.600- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.595 0.106- 55 1.02 71 0.434 0.175 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.439 0.754 0.647- 79 0.97 74 0.454 0.688 0.634- 42 1.67 11 1.71 75 0.787 0.682 0.722- 42 1.60 76 0.262 0.683 0.399- 11 1.61 77 0.537 0.680 0.878- 42 1.60 78 0.141 0.662 0.594- 11 1.80 79 0.439 0.792 0.662- 73 0.97 80 0.536 0.641 0.439- 11 1.72 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) 0.849836040 0.308298100 0.062045460 0.850632020 0.385447650 0.444132320 0.099785070 0.307913280 0.192186760 0.100060720 0.383761470 0.317529260 0.861554390 0.543679340 0.441019930 0.102928390 0.537864130 0.303593410 0.846309340 0.459470180 0.067013050 0.846251010 0.230359130 0.442313670 0.099284660 0.458765660 0.191663910 0.095930110 0.229532910 0.313494900 0.348184390 0.654627710 0.518297450 0.850767470 0.308559940 0.565256820 0.849553920 0.385146750 0.938900020 0.100217460 0.310150180 0.695249490 0.101099870 0.389000360 0.813387270 0.853471210 0.537960220 0.951111430 0.105467110 0.543770720 0.819820060 0.851948360 0.464609660 0.559618390 0.846215820 0.229588590 0.942434190 0.101913130 0.467083700 0.689869720 0.096472100 0.230916320 0.814889310 0.350021860 0.308353650 0.062244090 0.350713130 0.384610540 0.443273100 0.600043630 0.308634920 0.192307450 0.601140150 0.384636360 0.317804460 0.348009900 0.540267690 0.437039490 0.606219280 0.544688770 0.315297480 0.355615280 0.459168540 0.069744100 0.345664060 0.229895660 0.442183240 0.602785300 0.462724000 0.202206750 0.595991360 0.230222260 0.313864440 0.349245530 0.307981780 0.564924550 0.352193930 0.385331680 0.939653270 0.599817870 0.309065010 0.693567900 0.600732490 0.387262930 0.811699880 0.355663310 0.537363100 0.954345250 0.601507190 0.542222630 0.817352370 0.351751060 0.463060680 0.559927540 0.346467730 0.229644660 0.942655620 0.601859740 0.465361080 0.689952670 0.596267750 0.230341980 0.814520340 0.589917440 0.663594830 0.740699010 0.310151830 0.588089320 0.533407850 0.113387830 0.589703700 0.207602330 0.335091880 0.178188790 0.539984270 0.084789320 0.177744360 0.215936280 0.364084190 0.589845550 0.046842960 0.109844780 0.605086680 0.782954010 0.335198120 0.178164850 0.041023140 0.085385510 0.180462670 0.713661150 0.879535210 0.590322440 0.544189660 0.619014870 0.591563590 0.207244800 0.834762960 0.178806310 0.540536120 0.585299150 0.178553000 0.215918970 0.862043560 0.590517020 0.043454920 0.596286080 0.597640010 0.742869860 0.835124300 0.178116610 0.040820410 0.585006580 0.179580910 0.714166290 0.013373390 0.594664460 0.147901940 0.933887100 0.175526910 0.600735040 0.183741660 0.174191010 0.155801360 0.263825970 0.594398790 0.107269550 0.120500410 0.627279470 0.705396520 0.934099330 0.174427750 0.100921500 0.184875130 0.176512050 0.653908330 0.956419920 0.621606300 0.539763520 0.516025760 0.596333650 0.150181810 0.433972320 0.174837130 0.600311490 0.684310140 0.174868980 0.155860840 0.763402450 0.594545030 0.105950060 0.434196680 0.174632130 0.101149180 0.684297860 0.176011920 0.654129760 0.439432640 0.754004750 0.646758590 0.453549360 0.687715950 0.634001260 0.787194690 0.682126310 0.722214060 0.262046710 0.682726860 0.399232370 0.536847980 0.680056340 0.878204880 0.140511210 0.661802890 0.593956060 0.438614150 0.791900420 0.662266150 0.536401110 0.640940620 0.438634180 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) 0.84983604 0.30829810 0.06204546 0.85063202 0.38544765 0.44413232 0.09978507 0.30791328 0.19218676 0.10006072 0.38376147 0.31752926 0.86155439 0.54367934 0.44101993 0.10292839 0.53786413 0.30359341 0.84630934 0.45947018 0.06701305 0.84625101 0.23035913 0.44231367 0.09928466 0.45876566 0.19166391 0.09593011 0.22953291 0.31349490 0.34818439 0.65462771 0.51829745 0.85076747 0.30855994 0.56525682 0.84955392 0.38514675 0.93890002 0.10021746 0.31015018 0.69524949 0.10109987 0.38900036 0.81338727 0.85347121 0.53796022 0.95111143 0.10546711 0.54377072 0.81982006 0.85194836 0.46460966 0.55961839 0.84621582 0.22958859 0.94243419 0.10191313 0.46708370 0.68986972 0.09647210 0.23091632 0.81488931 0.35002186 0.30835365 0.06224409 0.35071313 0.38461054 0.44327310 0.60004363 0.30863492 0.19230745 0.60114015 0.38463636 0.31780446 0.34800990 0.54026769 0.43703949 0.60621928 0.54468877 0.31529748 0.35561528 0.45916854 0.06974410 0.34566406 0.22989566 0.44218324 0.60278530 0.46272400 0.20220675 0.59599136 0.23022226 0.31386444 0.34924553 0.30798178 0.56492455 0.35219393 0.38533168 0.93965327 0.59981787 0.30906501 0.69356790 0.60073249 0.38726293 0.81169988 0.35566331 0.53736310 0.95434525 0.60150719 0.54222263 0.81735237 0.35175106 0.46306068 0.55992754 0.34646773 0.22964466 0.94265562 0.60185974 0.46536108 0.68995267 0.59626775 0.23034198 0.81452034 0.58991744 0.66359483 0.74069901 0.31015183 0.58808932 0.53340785 0.11338783 0.58970370 0.20760233 0.33509188 0.17818879 0.53998427 0.08478932 0.17774436 0.21593628 0.36408419 0.58984555 0.04684296 0.10984478 0.60508668 0.78295401 0.33519812 0.17816485 0.04102314 0.08538551 0.18046267 0.71366115 0.87953521 0.59032244 0.54418966 0.61901487 0.59156359 0.20724480 0.83476296 0.17880631 0.54053612 0.58529915 0.17855300 0.21591897 0.86204356 0.59051702 0.04345492 0.59628608 0.59764001 0.74286986 0.83512430 0.17811661 0.04082041 0.58500658 0.17958091 0.71416629 0.01337339 0.59466446 0.14790194 0.93388710 0.17552691 0.60073504 0.18374166 0.17419101 0.15580136 0.26382597 0.59439879 0.10726955 0.12050041 0.62727947 0.70539652 0.93409933 0.17442775 0.10092150 0.18487513 0.17651205 0.65390833 0.95641992 0.62160630 0.53976352 0.51602576 0.59633365 0.15018181 0.43397232 0.17483713 0.60031149 0.68431014 0.17486898 0.15586084 0.76340245 0.59454503 0.10595006 0.43419668 0.17463213 0.10114918 0.68429786 0.17601192 0.65412976 0.43943264 0.75400475 0.64675859 0.45354936 0.68771595 0.63400126 0.78719469 0.68212631 0.72221406 0.26204671 0.68272686 0.39923237 0.53684798 0.68005634 0.87820488 0.14051121 0.66180289 0.59395606 0.43861415 0.79190042 0.66226615 0.53640111 0.64094062 0.43863418 position of ions in cartesian coordinates (Angst): 6.51237856 7.80801934 0.67240278 6.51847823 9.76192427 4.81317743 0.76466297 7.79827331 2.08277789 0.76677530 9.71921974 3.44114715 6.60217745 13.76933170 4.77944765 0.78875055 13.62205453 3.29012072 6.48535310 11.63663367 0.72623785 6.48490611 5.83412140 4.79346824 0.76082828 11.61879086 2.07711163 0.73512203 5.81319639 3.39742574 2.66817180 16.57923231 5.61692422 6.51951620 7.81465075 6.12583513 6.51021664 9.75430362 10.17510363 0.76797642 7.85492549 7.53459949 0.77473841 9.85190092 8.81488933 6.54023523 13.62448812 10.30744186 0.80820501 13.77164601 8.88460314 6.52856548 11.76679717 6.06472999 6.48463645 5.81460655 10.21340435 0.78097051 11.82945520 7.47629752 0.73927535 5.84823290 8.83116732 2.68225252 7.80942621 0.67455539 2.68754979 9.74072346 4.80386584 4.59819434 7.81654971 2.08408584 4.60659708 9.74137738 3.44412956 2.66683466 13.68292757 4.73631058 4.64551896 13.79489673 3.41696077 2.72511545 11.62899428 0.75583495 2.64885826 5.82238346 4.79205474 4.61920403 11.71904057 2.19136712 4.56714139 5.83065500 3.40143054 2.67630342 7.80000816 6.12223423 2.69889730 9.75898719 10.18326680 4.59646432 7.82744226 7.51637566 4.60347314 9.80789842 8.79660264 2.72548351 13.60936534 10.34248760 4.60940975 13.73243877 8.85786015 2.69550355 11.72756739 6.06808033 2.65501686 5.81602659 10.21580404 4.61211137 11.78582778 7.47719647 4.56925940 5.83368705 8.82716870 4.52059633 16.80633538 8.02714775 2.37672449 14.89406774 5.78067956 0.86890228 14.93495385 2.24984043 2.56784259 4.51284493 5.85194993 0.64974904 4.50158921 2.34015761 2.79001356 14.93854637 0.50764934 0.84175153 15.32454628 8.48507617 2.56865671 4.51223862 0.44457843 0.65431770 4.57043367 7.73413143 6.73996627 14.95062418 5.89752483 4.74357285 14.98205779 2.24596578 6.39687204 4.52848437 5.85793047 4.48520592 4.52206899 2.33997002 6.60592600 14.95555215 0.47093227 4.56939986 15.13595042 8.05067382 6.39964102 4.51101689 0.44238140 4.48296392 4.54810204 7.73960577 0.10248162 15.06059105 1.60285178 7.15647024 4.44542963 6.51032182 1.40803071 4.41159636 1.68845985 2.02172479 15.05386264 1.16250800 0.92340669 15.88660531 7.64456549 7.15809658 4.41759208 1.09371254 1.41671661 4.47037948 7.08657459 7.32914149 15.74292548 5.84955760 3.95435700 15.10286529 1.62755932 3.32557329 4.42796012 6.50573170 5.24393703 4.42876676 1.68910445 5.85002931 15.05756634 1.14820835 3.32729258 4.42276825 1.09617996 5.24384293 4.45771309 7.08897428 3.36741626 19.09607510 7.00909100 3.47559410 17.41723169 6.87083649 6.03235163 17.27566735 7.82682154 2.00809014 17.29087700 4.32658499 4.11391976 17.22324288 9.51733462 1.07675145 16.76095235 6.43685625 3.36114409 20.05582842 7.17715046 4.11049535 16.23259033 4.75359265 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2358 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2106802E+04 (-0.1160261E+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 = 24538.59981005 -Hartree energ DENC = -38712.63770814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39757694 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00470356 eigenvalues EBANDS = -529.64965918 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2106.80207611 eV energy without entropy = 2106.79737255 energy(sigma->0) = 2106.80050826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2245315E+04 (-0.2155180E+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 = 24538.59981005 -Hartree energ DENC = -38712.63770814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39757694 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00016963 eigenvalues EBANDS = -2774.95992729 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.51272592 eV energy without entropy = -138.51289555 energy(sigma->0) = -138.51278246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3275242E+03 (-0.3240408E+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 = 24538.59981005 -Hartree energ DENC = -38712.63770814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39757694 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01444059 eigenvalues EBANDS = -3102.46953142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.03694027 eV energy without entropy = -466.02249969 energy(sigma->0) = -466.03212675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1311097E+02 (-0.1306010E+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 = 24538.59981005 -Hartree energ DENC = -38712.63770814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39757694 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01479955 eigenvalues EBANDS = -3115.58014456 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.14791237 eV energy without entropy = -479.13311282 energy(sigma->0) = -479.14297918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4459676E+00 (-0.4457673E+00) number of electron 325.9999957 magnetization augmentation part 12.1852350 magnetization Broyden mixing: rms(total) = 0.42670E+01 rms(broyden)= 0.42638E+01 rms(prec ) = 0.44476E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -38712.63770814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39757694 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01481445 eigenvalues EBANDS = -3116.02609721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.59387992 eV energy without entropy = -479.57906548 energy(sigma->0) = -479.58894177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3289638E+02 (-0.1425550E+02) number of electron 325.9999981 magnetization augmentation part 9.4497564 magnetization Broyden mixing: rms(total) = 0.26870E+01 rms(broyden)= 0.26852E+01 rms(prec ) = 0.27452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9189 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39117.55550189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.51103247 PAW double counting = 19893.52188586 -19224.48613428 entropy T*S EENTRO = -0.00282632 eigenvalues EBANDS = -2698.16763539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.69749528 eV energy without entropy = -446.69466896 energy(sigma->0) = -446.69655318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2437269E+01 (-0.7659798E+01) number of electron 325.9999984 magnetization augmentation part 9.0887505 magnetization Broyden mixing: rms(total) = 0.13385E+01 rms(broyden)= 0.13369E+01 rms(prec ) = 0.14008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0050 1.1966 0.8134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39174.85700385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.60926003 PAW double counting = 26936.14320344 -26267.14480930 entropy T*S EENTRO = -0.01211188 eigenvalues EBANDS = -2647.35498673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.13476403 eV energy without entropy = -449.12265215 energy(sigma->0) = -449.13072674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.2983980E+01 (-0.7659196E+00) number of electron 325.9999984 magnetization augmentation part 9.2214296 magnetization Broyden mixing: rms(total) = 0.63252E+00 rms(broyden)= 0.63230E+00 rms(prec ) = 0.65011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 1.8001 1.0086 0.6988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39183.62241401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.11892856 PAW double counting = 30825.35772253 -30155.92910397 entropy T*S EENTRO = -0.05310448 eigenvalues EBANDS = -2638.50449687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.15078397 eV energy without entropy = -446.09767950 energy(sigma->0) = -446.13308248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3171023E+00 (-0.4590264E+00) number of electron 325.9999985 magnetization augmentation part 9.1601648 magnetization Broyden mixing: rms(total) = 0.72641E+00 rms(broyden)= 0.72498E+00 rms(prec ) = 0.81131E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 1.5013 1.2443 0.7463 0.7463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39211.44264111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.14408256 PAW double counting = 34116.26814111 -33446.94139823 entropy T*S EENTRO = -0.01762423 eigenvalues EBANDS = -2613.96013067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.46788632 eV energy without entropy = -446.45026209 energy(sigma->0) = -446.46201157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.5264216E+00 (-0.2116465E+01) number of electron 325.9999981 magnetization augmentation part 9.3765757 magnetization Broyden mixing: rms(total) = 0.45086E+00 rms(broyden)= 0.44747E+00 rms(prec ) = 0.51857E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 2.2983 1.0269 1.0269 0.5830 0.5830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39216.87176051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.03978144 PAW double counting = 33854.83969706 -33185.43420254 entropy T*S EENTRO = -0.00745714 eigenvalues EBANDS = -2609.04205051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.99430794 eV energy without entropy = -446.98685079 energy(sigma->0) = -446.99182222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.7159041E+00 (-0.6841270E-01) number of electron 325.9999982 magnetization augmentation part 9.3476627 magnetization Broyden mixing: rms(total) = 0.34874E+00 rms(broyden)= 0.34853E+00 rms(prec ) = 0.41053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1273 2.2343 1.5129 0.9274 0.9274 0.5811 0.5811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39234.96371725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95997331 PAW double counting = 35069.40140557 -34400.09096909 entropy T*S EENTRO = 0.00438967 eigenvalues EBANDS = -2592.07117028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.27840381 eV energy without entropy = -446.28279348 energy(sigma->0) = -446.27986703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2079170E+00 (-0.5644407E-01) number of electron 325.9999984 magnetization augmentation part 9.2082122 magnetization Broyden mixing: rms(total) = 0.96257E-01 rms(broyden)= 0.93356E-01 rms(prec ) = 0.10337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0965 2.1745 1.9186 0.8526 0.8526 0.7280 0.5746 0.5746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39234.43450231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23665832 PAW double counting = 35034.35662002 -34365.07563191 entropy T*S EENTRO = -0.05680041 eigenvalues EBANDS = -2592.57851478 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07048681 eV energy without entropy = -446.01368640 energy(sigma->0) = -446.05155334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2790799E-02 (-0.1355870E-01) number of electron 325.9999983 magnetization augmentation part 9.2189637 magnetization Broyden mixing: rms(total) = 0.77367E-01 rms(broyden)= 0.77329E-01 rms(prec ) = 0.91663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 2.4198 2.4198 0.9022 0.9022 0.5628 0.5628 0.7025 0.7025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39232.95928389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18848969 PAW double counting = 34904.51627368 -34235.14856359 entropy T*S EENTRO = -0.05966457 eigenvalues EBANDS = -2594.09221318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07327761 eV energy without entropy = -446.01361304 energy(sigma->0) = -446.05338942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.6284831E-01 (-0.6363419E-01) number of electron 325.9999984 magnetization augmentation part 9.1340699 magnetization Broyden mixing: rms(total) = 0.34071E+00 rms(broyden)= 0.33947E+00 rms(prec ) = 0.39216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0580 2.4342 2.0108 1.0251 0.8707 0.8707 0.6494 0.6494 0.5058 0.5058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39228.95915014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12958421 PAW double counting = 34678.87646707 -34009.39237884 entropy T*S EENTRO = -0.05040568 eigenvalues EBANDS = -2598.22192680 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13612592 eV energy without entropy = -446.08572024 energy(sigma->0) = -446.11932402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.7388906E-01 (-0.2626828E-01) number of electron 325.9999983 magnetization augmentation part 9.2087080 magnetization Broyden mixing: rms(total) = 0.59128E-01 rms(broyden)= 0.57022E-01 rms(prec ) = 0.64045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0707 2.3449 2.3449 1.0889 0.9518 0.9518 0.8077 0.6374 0.6374 0.4713 0.4713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39230.41846850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15532753 PAW double counting = 34732.42303432 -34062.91735240 entropy T*S EENTRO = -0.06785381 eigenvalues EBANDS = -2596.71860824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06223685 eV energy without entropy = -445.99438304 energy(sigma->0) = -446.03961891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1824160E-01 (-0.1114770E-01) number of electron 325.9999983 magnetization augmentation part 9.2620269 magnetization Broyden mixing: rms(total) = 0.13499E+00 rms(broyden)= 0.13407E+00 rms(prec ) = 0.15787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 2.4180 2.4180 1.1897 1.0593 1.0593 0.6700 0.6700 0.7092 0.7092 0.4486 0.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39229.91297198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12193279 PAW double counting = 34621.18770900 -33951.64777633 entropy T*S EENTRO = -0.04900549 eigenvalues EBANDS = -2597.26205072 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08047846 eV energy without entropy = -446.03147297 energy(sigma->0) = -446.06414329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2780873E-02 (-0.7730992E-03) number of electron 325.9999983 magnetization augmentation part 9.2606345 magnetization Broyden mixing: rms(total) = 0.12049E+00 rms(broyden)= 0.12048E+00 rms(prec ) = 0.14083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 2.7137 2.7137 1.2337 1.0803 1.0803 0.8117 0.8117 0.6724 0.6724 0.5824 0.4474 0.4474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39229.35478933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11594151 PAW double counting = 34569.53933561 -33900.01574045 entropy T*S EENTRO = -0.05329638 eigenvalues EBANDS = -2597.79083281 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07769758 eV energy without entropy = -446.02440121 energy(sigma->0) = -446.05993212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2392 total energy-change (2. order) :-0.1420854E-03 (-0.1960823E-01) number of electron 325.9999984 magnetization augmentation part 9.2016317 magnetization Broyden mixing: rms(total) = 0.11346E+00 rms(broyden)= 0.11222E+00 rms(prec ) = 0.13040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0998 2.8485 2.3309 2.0450 0.9641 0.9641 0.7210 0.7210 0.6572 0.6572 0.7178 0.7178 0.4765 0.4765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.69161669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12440066 PAW double counting = 34509.46622633 -33839.95463425 entropy T*S EENTRO = -0.07150151 eigenvalues EBANDS = -2599.43239847 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07783967 eV energy without entropy = -446.00633816 energy(sigma->0) = -446.05400583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3638947E-02 (-0.1623244E-02) number of electron 325.9999983 magnetization augmentation part 9.2140770 magnetization Broyden mixing: rms(total) = 0.54461E-01 rms(broyden)= 0.54447E-01 rms(prec ) = 0.62824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 3.2333 2.4285 2.0614 0.7572 0.7572 0.9034 0.9034 0.6594 0.6594 0.8182 0.8182 0.6735 0.4653 0.4653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39228.12680707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14837067 PAW double counting = 34541.76415443 -33872.24629686 entropy T*S EENTRO = -0.07156106 eigenvalues EBANDS = -2599.02374510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07420072 eV energy without entropy = -446.00263966 energy(sigma->0) = -446.05034704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1609728E-02 (-0.2440908E-03) number of electron 325.9999983 magnetization augmentation part 9.2154189 magnetization Broyden mixing: rms(total) = 0.51552E-01 rms(broyden)= 0.51551E-01 rms(prec ) = 0.59967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 3.3216 2.3695 2.3695 0.7793 0.7793 1.0030 1.0030 0.9891 0.6424 0.6424 0.7437 0.7437 0.6079 0.4700 0.4700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.89474689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15043006 PAW double counting = 34534.99832535 -33865.46663300 entropy T*S EENTRO = -0.07124703 eigenvalues EBANDS = -2599.27362320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07581045 eV energy without entropy = -446.00456342 energy(sigma->0) = -446.05206144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.4255613E-03 (-0.1826593E-02) number of electron 325.9999983 magnetization augmentation part 9.2350575 magnetization Broyden mixing: rms(total) = 0.23825E-01 rms(broyden)= 0.23187E-01 rms(prec ) = 0.27127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 3.4768 2.4802 2.0798 2.0798 0.7707 0.7707 0.9494 0.9494 0.8923 0.8923 0.6524 0.6524 0.6259 0.6259 0.4681 0.4681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.88421926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14246904 PAW double counting = 34547.14401243 -33877.60469097 entropy T*S EENTRO = -0.06703813 eigenvalues EBANDS = -2599.28845339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07623601 eV energy without entropy = -446.00919788 energy(sigma->0) = -446.05388997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.2284370E-02 (-0.1050586E-03) number of electron 325.9999983 magnetization augmentation part 9.2374053 magnetization Broyden mixing: rms(total) = 0.31938E-01 rms(broyden)= 0.31895E-01 rms(prec ) = 0.36961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2397 4.2296 2.5528 2.3218 2.3218 0.7987 0.7987 0.9403 0.9403 0.9479 0.9479 0.6570 0.6570 0.6898 0.6898 0.6438 0.4688 0.4688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.66932866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14456560 PAW double counting = 34559.20010519 -33889.66708609 entropy T*S EENTRO = -0.06631533 eigenvalues EBANDS = -2599.50214535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07852038 eV energy without entropy = -446.01220505 energy(sigma->0) = -446.05641527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1377874E-02 (-0.1371425E-02) number of electron 325.9999983 magnetization augmentation part 9.2185091 magnetization Broyden mixing: rms(total) = 0.33982E-01 rms(broyden)= 0.33689E-01 rms(prec ) = 0.39277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2958 5.1141 2.8886 2.3392 2.3392 0.7952 0.7952 1.0423 1.0423 0.9208 0.9208 0.6551 0.6551 0.7989 0.7989 0.6405 0.6405 0.4691 0.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.35700047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15831622 PAW double counting = 34575.91290501 -33906.39564919 entropy T*S EENTRO = -0.07071144 eigenvalues EBANDS = -2599.80944264 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07989826 eV energy without entropy = -446.00918681 energy(sigma->0) = -446.05632777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.9912366E-04 (-0.1032374E-03) number of electron 325.9999983 magnetization augmentation part 9.2208108 magnetization Broyden mixing: rms(total) = 0.22853E-01 rms(broyden)= 0.22852E-01 rms(prec ) = 0.26439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3153 5.4138 2.9475 2.4293 2.4293 0.8005 0.8005 1.0738 1.0738 0.9307 0.9307 1.0005 0.6561 0.6561 0.9184 0.6820 0.6550 0.6550 0.4691 0.4691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.29959596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15499835 PAW double counting = 34578.53171571 -33909.01340105 entropy T*S EENTRO = -0.07003439 eigenvalues EBANDS = -2599.86536429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07999738 eV energy without entropy = -446.00996298 energy(sigma->0) = -446.05665258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.3517606E-04 (-0.2258375E-04) number of electron 325.9999983 magnetization augmentation part 9.2234804 magnetization Broyden mixing: rms(total) = 0.15591E-01 rms(broyden)= 0.15582E-01 rms(prec ) = 0.18027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3477 5.9678 3.1891 2.3256 2.3256 1.7005 0.8040 0.8040 0.9464 0.9464 0.9966 0.9966 0.6546 0.6546 0.8358 0.8358 0.4691 0.4691 0.7779 0.6274 0.6274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.24862813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15164822 PAW double counting = 34574.09808037 -33904.57585339 entropy T*S EENTRO = -0.06948552 eigenvalues EBANDS = -2599.91747837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08003256 eV energy without entropy = -446.01054703 energy(sigma->0) = -446.05687071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4199269E-04 (-0.7040040E-04) number of electron 325.9999983 magnetization augmentation part 9.2273851 magnetization Broyden mixing: rms(total) = 0.19760E-02 rms(broyden)= 0.16149E-02 rms(prec ) = 0.18561E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3603 6.1467 3.2383 2.4454 2.2767 2.2767 0.8027 0.8027 1.0023 1.0023 0.9470 0.9470 0.6554 0.6554 0.8995 0.8995 0.4691 0.4691 0.6484 0.6484 0.7160 0.6173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.26244844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14976381 PAW double counting = 34570.19200428 -33900.66661039 entropy T*S EENTRO = -0.06862793 eigenvalues EBANDS = -2599.90584013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08007455 eV energy without entropy = -446.01144662 energy(sigma->0) = -446.05719857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.1525898E-03 (-0.2057176E-04) number of electron 325.9999983 magnetization augmentation part 9.2296867 magnetization Broyden mixing: rms(total) = 0.62424E-02 rms(broyden)= 0.62011E-02 rms(prec ) = 0.71470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 6.8749 3.2858 2.4007 2.4007 2.2882 1.0177 1.0177 0.8037 0.8037 0.9309 0.9309 0.8815 0.8815 0.6548 0.6548 0.7231 0.7231 0.4691 0.4691 0.7428 0.6337 0.6337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.22455859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14706945 PAW double counting = 34566.57148056 -33897.04416399 entropy T*S EENTRO = -0.06821498 eigenvalues EBANDS = -2599.94352384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08022714 eV energy without entropy = -446.01201216 energy(sigma->0) = -446.05748881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.4847505E-04 (-0.1533617E-05) number of electron 325.9999983 magnetization augmentation part 9.2302586 magnetization Broyden mixing: rms(total) = 0.79069E-02 rms(broyden)= 0.79022E-02 rms(prec ) = 0.91354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3833 7.0918 3.1310 2.5064 2.5064 2.0800 1.1615 1.1615 0.8032 0.8032 1.0026 1.0026 0.9430 0.9430 0.6553 0.6553 0.8902 0.8902 0.4691 0.4691 0.6750 0.6750 0.6501 0.6501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.20438120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14596324 PAW double counting = 34565.78670754 -33896.25927505 entropy T*S EENTRO = -0.06813386 eigenvalues EBANDS = -2599.96284055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08027561 eV energy without entropy = -446.01214176 energy(sigma->0) = -446.05756433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.7837767E-05 (-0.3260017E-05) number of electron 325.9999983 magnetization augmentation part 9.2302586 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24538.59981005 -Hartree energ DENC = -39227.17795974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14604469 PAW double counting = 34566.32990877 -33896.80348297 entropy T*S EENTRO = -0.06841480 eigenvalues EBANDS = -2599.98804799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08026777 eV energy without entropy = -446.01185298 energy(sigma->0) = -446.05746284 -------------------------------------------------------------------------------------------------------- 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 -89.9447 2 -89.9391 3 -89.9400 4 -89.9283 5 -90.0712 6 -90.0962 7 -89.8235 8 -90.2948 9 -89.8090 10 -90.2872 11 -89.7330 12 -89.9135 13 -89.9491 14 -89.9491 15 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-.417E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51238 7.80802 0.67240 -0.001711 0.002733 0.008532 6.51848 9.76192 4.81318 -0.003269 0.009119 0.001352 0.76466 7.79827 2.08278 -0.000729 -0.002573 -0.003211 0.76678 9.71922 3.44115 0.001016 0.007801 0.002885 6.60218 13.76933 4.77945 0.006490 -0.015660 -0.001217 0.78875 13.62205 3.29012 0.002269 -0.008193 0.013255 6.48535 11.63663 0.72624 0.004710 -0.002117 -0.005532 6.48491 5.83412 4.79347 0.002217 -0.003680 -0.001661 0.76083 11.61879 2.07711 0.007294 0.002563 0.004700 0.73512 5.81320 3.39743 0.002564 -0.001443 -0.004853 2.66817 16.57923 5.61692 0.009161 0.011615 0.012323 6.51952 7.81465 6.12584 0.000780 -0.007038 -0.001637 6.51022 9.75430 10.17510 -0.003792 0.002684 0.006698 0.76798 7.85493 7.53460 0.001617 0.012009 -0.008924 0.77474 9.85190 8.81489 -0.000857 -0.006470 0.001405 6.54024 13.62449 10.30744 -0.001944 0.003152 0.009390 0.80821 13.77165 8.88460 -0.006047 0.014381 -0.004348 6.52857 11.76680 6.06473 -0.008158 0.004307 0.011095 6.48464 5.81461 10.21340 0.004615 -0.002912 0.000843 0.78097 11.82946 7.47630 0.005788 0.005557 -0.010213 0.73928 5.84823 8.83117 0.003574 -0.006124 -0.002271 2.68225 7.80943 0.67456 0.002935 0.001997 0.007187 2.68755 9.74072 4.80387 0.004586 0.011348 -0.008205 4.59819 7.81655 2.08409 0.003517 -0.000175 -0.005342 4.60660 9.74138 3.44413 0.000298 0.004733 0.002070 2.66683 13.68293 4.73631 -0.009048 -0.009578 -0.001858 4.64552 13.79490 3.41696 -0.001731 -0.002666 0.009606 2.72512 11.62899 0.75583 0.002292 -0.000967 0.012896 2.64886 5.82238 4.79205 0.003191 0.001496 0.003966 4.61920 11.71904 2.19137 0.002013 -0.007419 -0.007063 4.56714 5.83066 3.40143 0.006510 -0.003642 -0.001900 2.67630 7.80001 6.12223 0.000781 -0.003757 -0.000192 2.69890 9.75899 10.18327 -0.009032 -0.006765 0.000080 4.59646 7.82744 7.51638 0.002214 -0.000200 -0.000470 4.60347 9.80790 8.79660 -0.004330 0.015955 0.005042 2.72548 13.60937 10.34249 -0.005217 0.001381 0.008174 4.60941 13.73244 8.85786 0.015639 -0.003224 -0.000551 2.69550 11.72757 6.06808 0.004942 0.000931 0.004946 2.65502 5.81603 10.21580 0.008972 -0.005701 0.002620 4.61211 11.78583 7.47720 0.004101 -0.006260 0.001737 4.56926 5.83369 8.82717 0.000473 -0.002920 -0.001686 4.52060 16.80634 8.02715 -0.029832 0.014282 -0.037374 2.37672 14.89407 5.78068 0.006920 0.017310 0.002093 0.86890 14.93495 2.24984 -0.003501 -0.002031 0.003384 2.56784 4.51284 5.85195 -0.001243 -0.007452 0.001513 0.64975 4.50159 2.34016 0.000178 -0.003419 -0.002990 2.79001 14.93855 0.50765 -0.004690 -0.002158 -0.001033 0.84175 15.32455 8.48508 0.000161 -0.011593 0.014600 2.56866 4.51224 0.44458 -0.001977 -0.005560 0.002989 0.65432 4.57043 7.73413 -0.000884 0.003828 -0.006399 6.73997 14.95062 5.89752 -0.013638 -0.005116 0.001395 4.74357 14.98206 2.24597 0.002075 0.013793 -0.009535 6.39687 4.52848 5.85793 0.002416 -0.002744 -0.000399 4.48521 4.52207 2.33997 0.002116 -0.000374 -0.001110 6.60593 14.95555 0.47093 -0.003399 0.004341 -0.001282 4.56940 15.13595 8.05067 0.002929 0.001751 -0.004978 6.39964 4.51102 0.44238 0.000030 -0.002892 0.001269 4.48296 4.54810 7.73961 0.000314 -0.005289 -0.004282 0.10248 15.06059 1.60285 -0.002294 0.004586 -0.001425 7.15647 4.44543 6.51032 0.002088 0.002417 0.001033 1.40803 4.41160 1.68846 0.003075 -0.000874 0.000147 2.02172 15.05386 1.16251 0.002117 0.003029 0.000295 0.92341 15.88661 7.64457 0.000299 0.000054 -0.011574 7.15810 4.41759 1.09371 0.002482 -0.002024 -0.000820 1.41672 4.47038 7.08657 0.001177 -0.000126 0.002885 7.32914 15.74293 5.84956 0.010321 0.018667 -0.004339 3.95436 15.10287 1.62756 -0.002544 0.000445 0.006746 3.32557 4.42796 6.50573 0.004488 0.001262 -0.000830 5.24394 4.42877 1.68910 0.000347 0.000036 -0.001447 5.85003 15.05757 1.14821 -0.001064 0.001214 0.001422 3.32729 4.42277 1.09618 0.000204 0.002118 0.000553 5.24384 4.45771 7.08897 0.001931 -0.002598 0.000431 3.36742 19.09608 7.00909 -0.009566 -0.002659 -0.003541 3.47559 17.41723 6.87084 0.005349 -0.023164 0.011824 6.03235 17.27567 7.82682 -0.007322 -0.000878 -0.006619 2.00809 17.29088 4.32658 0.003512 -0.006856 -0.007500 4.11392 17.22324 9.51733 -0.005333 0.006160 0.009756 1.07675 16.76095 6.43686 -0.001236 -0.002717 -0.004313 3.36114 20.05583 7.17715 -0.011443 -0.003825 -0.012435 4.11050 16.23259 4.75359 -0.013260 -0.005223 0.002224 ----------------------------------------------------------------------------------- total drift: 0.050740 -0.072437 0.087930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -446.0802677749 eV energy without entropy= -446.0118529764 energy(sigma->0) = -446.05746284 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.924 0.057 1.705 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.705 0.916 0.173 1.794 6 0.714 0.918 0.153 1.785 7 0.727 0.937 0.059 1.723 8 0.707 0.914 0.148 1.768 9 0.727 0.939 0.060 1.726 10 0.707 0.915 0.149 1.770 11 0.600 0.891 0.448 1.939 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.920 0.056 1.702 15 0.723 0.915 0.059 1.698 16 0.721 0.897 0.153 1.771 17 0.710 0.902 0.186 1.798 18 0.728 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.770 22 0.725 0.924 0.057 1.705 23 0.723 0.932 0.062 1.718 24 0.725 0.923 0.057 1.705 25 0.723 0.933 0.063 1.719 26 0.710 0.923 0.179 1.812 27 0.714 0.887 0.154 1.754 28 0.727 0.937 0.059 1.722 29 0.707 0.915 0.148 1.770 30 0.730 0.920 0.056 1.706 31 0.707 0.914 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.924 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.720 0.900 0.154 1.774 37 0.708 0.898 0.177 1.784 38 0.727 0.923 0.056 1.707 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.630 0.952 0.482 2.064 43 1.249 2.940 0.007 4.196 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.243 2.949 0.008 4.200 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.948 0.009 4.200 52 1.246 2.945 0.009 4.199 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.965 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.134 0.006 0.000 0.140 63 0.129 0.006 0.000 0.136 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 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 0.133 0.006 0.000 0.139 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.140 74 1.004 2.097 0.006 3.107 75 1.475 3.749 0.006 5.229 76 1.473 3.752 0.005 5.231 77 1.474 3.749 0.006 5.229 78 1.472 3.740 0.003 5.215 79 1.471 3.744 0.007 5.222 80 1.474 3.735 0.004 5.213 -------------------------------------------------- tot 61.82 110.30 5.03 177.15 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 176.628 User time (sec): 175.104 System time (sec): 1.523 Elapsed time (sec): 176.972 Maximum memory used (kb): 1576640. Average memory used (kb): N/A Minor page faults: 174078 Major page faults: 0 Voluntary context switches: 2851