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 09:10:07 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.304- 44 1.68 9 2.34 26 2.37 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.346 0.655 0.520- 76 1.61 80 1.69 43 1.70 74 1.72 78 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.389 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 2.41 17 0.105 0.543 0.820- 48 1.59 16 2.40 20 2.40 36 2.41 18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.102 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 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.062- 33 2.36 24 2.38 39 2.38 3 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.349 0.540 0.436- 43 1.63 6 2.37 38 2.37 27 2.38 27 0.606 0.544 0.314- 52 1.67 26 2.38 5 2.38 30 2.40 28 0.355 0.459 0.069- 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 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.40 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 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.41 37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.41 38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.592 0.663 0.741- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.317 0.589 0.531- 26 1.63 11 1.70 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.781- 63 1.00 17 1.59 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 0.875 0.591 0.541- 66 0.99 5 1.63 52 0.618 0.591 0.208- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.148- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.109 0.627 0.707- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.955 0.622 0.537- 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 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.752 0.646- 79 0.99 74 0.455 0.688 0.636- 42 1.68 11 1.72 75 0.789 0.681 0.722- 42 1.59 76 0.274 0.683 0.396- 11 1.61 77 0.540 0.680 0.878- 42 1.60 78 0.141 0.663 0.587- 11 1.75 79 0.437 0.791 0.662- 73 0.99 80 0.545 0.658 0.453- 11 1.69 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) 0.849598450 0.308106590 0.062236640 0.850324490 0.385400540 0.444197860 0.099532480 0.307766130 0.192302610 0.099818910 0.383666390 0.317596910 0.860682610 0.543256890 0.440023610 0.102980060 0.537749790 0.304309260 0.846686460 0.459290220 0.066799940 0.845999670 0.230173370 0.442266700 0.099264510 0.458694850 0.191834710 0.095717920 0.229370740 0.313588130 0.346252150 0.655285170 0.519643170 0.850387050 0.308408880 0.565138960 0.849459460 0.384893780 0.938914140 0.099916780 0.309823770 0.694962890 0.100850030 0.388557790 0.813239420 0.853012220 0.537781820 0.950831230 0.104581570 0.543202090 0.820261050 0.851644660 0.464520820 0.559999970 0.845977450 0.229408390 0.942475000 0.101530170 0.466730270 0.690217450 0.096184060 0.230666230 0.814916800 0.349728000 0.308149310 0.062411490 0.350443190 0.384636350 0.443375240 0.599763690 0.308388700 0.192360910 0.600832350 0.384418020 0.317814710 0.348842000 0.539948670 0.436159330 0.606251480 0.543620130 0.314364320 0.354758660 0.459013870 0.069269990 0.345505770 0.229756620 0.442152180 0.602363950 0.462142940 0.201074460 0.595796920 0.229955540 0.313882890 0.349076080 0.307886500 0.564861840 0.351743590 0.385050620 0.939587590 0.599574980 0.308862720 0.693519520 0.600493920 0.387026610 0.811824610 0.354646730 0.537249220 0.953771210 0.601070390 0.541792820 0.818267510 0.351515940 0.463074630 0.560361180 0.346195240 0.229449620 0.942671530 0.601601570 0.465142000 0.690293780 0.596004180 0.230160290 0.814602280 0.592318040 0.662857740 0.741176890 0.317411690 0.588984930 0.531354380 0.113198490 0.589681370 0.208196260 0.334871220 0.178118470 0.540180870 0.084595180 0.177603440 0.215948140 0.363690290 0.589704190 0.046759160 0.109416000 0.603523020 0.780697520 0.334944650 0.177957880 0.041037600 0.085137360 0.180158480 0.713811280 0.875019110 0.590982980 0.541109820 0.618325500 0.591292310 0.207675890 0.834590260 0.178684250 0.540691550 0.585072100 0.178293040 0.215911820 0.862000130 0.590351170 0.043585870 0.595649740 0.597262560 0.742780400 0.834916680 0.177922780 0.040856480 0.584795080 0.179380930 0.714263270 0.013189360 0.594480660 0.148478610 0.933733280 0.175407140 0.600892510 0.183556000 0.174055230 0.155811140 0.263483380 0.594252970 0.107151040 0.108930920 0.627248650 0.706839980 0.933880170 0.174271670 0.100988360 0.184613970 0.176273550 0.654028010 0.954540010 0.621580590 0.537228990 0.515549430 0.595915200 0.150276220 0.433797840 0.174777840 0.600497010 0.684063650 0.174639130 0.155819090 0.763300660 0.594372070 0.105772040 0.433951010 0.174435770 0.101164260 0.684095060 0.175842280 0.654220870 0.441550640 0.752133410 0.646497210 0.454746070 0.687744090 0.635697700 0.789486310 0.680943760 0.721994430 0.273996840 0.682674150 0.396154270 0.539671660 0.680185490 0.877834850 0.141150880 0.662794910 0.587410930 0.436892820 0.790739640 0.662303950 0.545301390 0.658426890 0.452769610 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) 0.84959845 0.30810659 0.06223664 0.85032449 0.38540054 0.44419786 0.09953248 0.30776613 0.19230261 0.09981891 0.38366639 0.31759691 0.86068261 0.54325689 0.44002361 0.10298006 0.53774979 0.30430926 0.84668646 0.45929022 0.06679994 0.84599967 0.23017337 0.44226670 0.09926451 0.45869485 0.19183471 0.09571792 0.22937074 0.31358813 0.34625215 0.65528517 0.51964317 0.85038705 0.30840888 0.56513896 0.84945946 0.38489378 0.93891414 0.09991678 0.30982377 0.69496289 0.10085003 0.38855779 0.81323942 0.85301222 0.53778182 0.95083123 0.10458157 0.54320209 0.82026105 0.85164466 0.46452082 0.55999997 0.84597745 0.22940839 0.94247500 0.10153017 0.46673027 0.69021745 0.09618406 0.23066623 0.81491680 0.34972800 0.30814931 0.06241149 0.35044319 0.38463635 0.44337524 0.59976369 0.30838870 0.19236091 0.60083235 0.38441802 0.31781471 0.34884200 0.53994867 0.43615933 0.60625148 0.54362013 0.31436432 0.35475866 0.45901387 0.06926999 0.34550577 0.22975662 0.44215218 0.60236395 0.46214294 0.20107446 0.59579692 0.22995554 0.31388289 0.34907608 0.30788650 0.56486184 0.35174359 0.38505062 0.93958759 0.59957498 0.30886272 0.69351952 0.60049392 0.38702661 0.81182461 0.35464673 0.53724922 0.95377121 0.60107039 0.54179282 0.81826751 0.35151594 0.46307463 0.56036118 0.34619524 0.22944962 0.94267153 0.60160157 0.46514200 0.69029378 0.59600418 0.23016029 0.81460228 0.59231804 0.66285774 0.74117689 0.31741169 0.58898493 0.53135438 0.11319849 0.58968137 0.20819626 0.33487122 0.17811847 0.54018087 0.08459518 0.17760344 0.21594814 0.36369029 0.58970419 0.04675916 0.10941600 0.60352302 0.78069752 0.33494465 0.17795788 0.04103760 0.08513736 0.18015848 0.71381128 0.87501911 0.59098298 0.54110982 0.61832550 0.59129231 0.20767589 0.83459026 0.17868425 0.54069155 0.58507210 0.17829304 0.21591182 0.86200013 0.59035117 0.04358587 0.59564974 0.59726256 0.74278040 0.83491668 0.17792278 0.04085648 0.58479508 0.17938093 0.71426327 0.01318936 0.59448066 0.14847861 0.93373328 0.17540714 0.60089251 0.18355600 0.17405523 0.15581114 0.26348338 0.59425297 0.10715104 0.10893092 0.62724865 0.70683998 0.93388017 0.17427167 0.10098836 0.18461397 0.17627355 0.65402801 0.95454001 0.62158059 0.53722899 0.51554943 0.59591520 0.15027622 0.43379784 0.17477784 0.60049701 0.68406365 0.17463913 0.15581909 0.76330066 0.59437207 0.10577204 0.43395101 0.17443577 0.10116426 0.68409506 0.17584228 0.65422087 0.44155064 0.75213341 0.64649721 0.45474607 0.68774409 0.63569770 0.78948631 0.68094376 0.72199443 0.27399684 0.68267415 0.39615427 0.53967166 0.68018549 0.87783485 0.14115088 0.66279491 0.58741093 0.43689282 0.79073964 0.66230395 0.54530139 0.65842689 0.45276961 position of ions in cartesian coordinates (Angst): 6.51055788 7.80316912 0.67447465 6.51612160 9.76073116 4.81388770 0.76272735 7.79454656 2.08403338 0.76492229 9.71681173 3.44188029 6.59549691 13.75863265 4.76865027 0.78914650 13.61915873 3.29787857 6.48824301 11.63207597 0.72392832 6.48298007 5.82941680 4.79295922 0.76067387 11.61699751 2.07896263 0.73349599 5.80908924 3.39843610 2.65336485 16.59588327 5.63150814 6.51660100 7.81082498 6.12455785 6.50949279 9.74789685 10.17525665 0.76567228 7.84665876 7.53149353 0.77282386 9.84069230 8.81328704 6.53671794 13.61996993 10.30440526 0.80141903 13.75724477 8.88938227 6.52623819 11.76454719 6.06886527 6.48280980 5.81004277 10.21384662 0.77803585 11.82050416 7.48006596 0.73706807 5.84189907 8.83146524 2.68000064 7.80425105 0.67636954 2.68548121 9.74137713 4.80497275 4.59604913 7.81031389 2.08466520 4.60423838 9.73584766 3.44424064 2.67321113 13.67484801 4.72677206 4.64576572 13.76783214 3.40684787 2.71855109 11.62507707 0.75069689 2.64764527 5.81886211 4.79171813 4.61597519 11.70432453 2.17909620 4.56565138 5.82390000 3.40163049 2.67500491 7.79759508 6.12155462 2.69544630 9.75186901 10.18255501 4.59460303 7.82231902 7.51585135 4.60164496 9.80191333 8.79795437 2.71769336 13.60648120 10.33626658 4.60606251 13.72155332 8.86777776 2.69370180 11.72792069 6.07277980 2.65292874 5.81108697 10.21597647 4.61013299 11.78027932 7.48089317 4.56723963 5.82908554 8.82805670 4.53899237 16.78766769 8.03232666 2.43235752 14.91675013 5.75842557 0.86745135 14.93438831 2.25627700 2.56615165 4.51106399 5.85408054 0.64826132 4.49802024 2.34028614 2.78699506 14.93496626 0.50674117 0.83846575 15.28494471 8.46062201 2.56671435 4.50699686 0.44473514 0.65241610 4.56272970 7.73575843 6.70535894 14.96735315 5.86414781 4.73829014 14.97518730 2.25063762 6.39554862 4.52539305 5.85961491 4.48346601 4.51548519 2.33989253 6.60559320 14.95135180 0.47235141 4.56452352 15.12639105 8.04970432 6.39805001 4.50610791 0.44277230 4.48134318 4.54303731 7.74065677 0.10107138 15.05593609 1.60910130 7.15529150 4.44239631 6.51202836 1.40660798 4.40815757 1.68856584 2.01909949 15.05016957 1.16122368 0.83474853 15.88582476 7.66020864 7.15641713 4.41363917 1.09443711 1.41471531 4.46433918 7.08787159 7.31473555 15.74227434 5.82209024 3.95070684 15.09226754 1.62858247 3.32423623 4.42645853 6.50774223 5.24204816 4.42294553 1.68865199 5.84924929 15.05318592 1.14627910 3.32540998 4.41779520 1.09634339 5.24228885 4.45341675 7.08996167 3.38364671 19.04868117 7.00625835 3.48476461 17.41794437 6.88922126 6.04991254 17.24571785 7.82444136 2.09966518 17.28954206 4.29322682 4.13555790 17.22651376 9.51332451 1.08165331 16.78607645 6.36592498 3.34795337 20.02643027 7.17756011 4.17869908 16.67545110 4.90678198 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2356 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2100155E+04 (-0.1161317E+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 = 24277.85138547 -Hartree energ DENC = -38448.67028503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50064818 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00722553 eigenvalues EBANDS = -539.62105152 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.15527552 eV energy without entropy = 2100.14804999 energy(sigma->0) = 2100.15286701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2241936E+04 (-0.2152243E+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 = 24277.85138547 -Hartree energ DENC = -38448.67028503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50064818 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01926484 eigenvalues EBANDS = -2781.56909499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.78072864 eV energy without entropy = -141.79999348 energy(sigma->0) = -141.78715026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3244077E+03 (-0.3209938E+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 = 24277.85138547 -Hartree energ DENC = -38448.67028503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50064818 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01503589 eigenvalues EBANDS = -3105.94251006 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.18844445 eV energy without entropy = -466.17340856 energy(sigma->0) = -466.18343248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1278572E+02 (-0.1273703E+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 = 24277.85138547 -Hartree energ DENC = -38448.67028503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50064818 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01524277 eigenvalues EBANDS = -3118.72801852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.97415979 eV energy without entropy = -478.95891702 energy(sigma->0) = -478.96907887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4539526E+00 (-0.4537083E+00) number of electron 325.9999940 magnetization augmentation part 12.2148566 magnetization Broyden mixing: rms(total) = 0.42889E+01 rms(broyden)= 0.42856E+01 rms(prec ) = 0.44724E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38448.67028503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.50064818 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01524531 eigenvalues EBANDS = -3119.18196863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.42811244 eV energy without entropy = -479.41286713 energy(sigma->0) = -479.42303067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3218679E+02 (-0.1435536E+02) number of electron 325.9999963 magnetization augmentation part 9.4469159 magnetization Broyden mixing: rms(total) = 0.27119E+01 rms(broyden)= 0.27100E+01 rms(prec ) = 0.27709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 0.9116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38854.07491251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76207221 PAW double counting = 19942.13604230 -19273.19677350 entropy T*S EENTRO = 0.00737541 eigenvalues EBANDS = -2701.60838491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.24132133 eV energy without entropy = -447.24869673 energy(sigma->0) = -447.24377980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1309126E+01 (-0.6617763E+01) number of electron 325.9999966 magnetization augmentation part 9.1271695 magnetization Broyden mixing: rms(total) = 0.13562E+01 rms(broyden)= 0.13544E+01 rms(prec ) = 0.14233E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 1.2133 0.7922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38907.38306021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.78262001 PAW double counting = 26982.59628424 -26313.68815048 entropy T*S EENTRO = -0.00951098 eigenvalues EBANDS = -2653.58188930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.55044703 eV energy without entropy = -448.54093606 energy(sigma->0) = -448.54727671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) : 0.2121510E+01 (-0.7569370E+00) number of electron 325.9999965 magnetization augmentation part 9.0172195 magnetization Broyden mixing: rms(total) = 0.99293E+00 rms(broyden)= 0.99038E+00 rms(prec ) = 0.10721E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0232 1.3025 1.2680 0.4992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38917.50759787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.44856527 PAW double counting = 31003.59192847 -30334.32235074 entropy T*S EENTRO = 0.02057251 eigenvalues EBANDS = -2644.39331410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.42893679 eV energy without entropy = -446.44950929 energy(sigma->0) = -446.43579429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.3102847E+00 (-0.2100040E+01) number of electron 325.9999964 magnetization augmentation part 9.4273336 magnetization Broyden mixing: rms(total) = 0.55294E+00 rms(broyden)= 0.54871E+00 rms(prec ) = 0.63690E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 2.2464 0.9682 0.9682 0.4161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38933.04952345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.71001246 PAW double counting = 33062.04327183 -32392.57377649 entropy T*S EENTRO = -0.00824731 eigenvalues EBANDS = -2630.59421816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.73922145 eV energy without entropy = -446.73097414 energy(sigma->0) = -446.73647234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9677658E+00 (-0.9066922E-01) number of electron 325.9999963 magnetization augmentation part 9.2168481 magnetization Broyden mixing: rms(total) = 0.26892E+00 rms(broyden)= 0.26615E+00 rms(prec ) = 0.29491E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 2.3035 1.0629 1.0629 0.8588 0.3891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38963.86219317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82134145 PAW double counting = 35223.20844173 -34553.99363256 entropy T*S EENTRO = -0.04788378 eigenvalues EBANDS = -2601.63078896 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77145562 eV energy without entropy = -445.72357184 energy(sigma->0) = -445.75549436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2831743E-01 (-0.1286658E+00) number of electron 325.9999964 magnetization augmentation part 9.3021669 magnetization Broyden mixing: rms(total) = 0.26440E+00 rms(broyden)= 0.26252E+00 rms(prec ) = 0.30984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.2610 1.5111 0.9559 0.9559 0.5176 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38967.82315546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23679973 PAW double counting = 35277.27477345 -34608.01992996 entropy T*S EENTRO = -0.04466450 eigenvalues EBANDS = -2598.15685600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79977305 eV energy without entropy = -445.75510855 energy(sigma->0) = -445.78488488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1846280E-02 (-0.1232653E+00) number of electron 325.9999964 magnetization augmentation part 9.1438349 magnetization Broyden mixing: rms(total) = 0.28423E+00 rms(broyden)= 0.28191E+00 rms(prec ) = 0.31975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 2.2734 2.2734 0.9330 0.9330 0.9283 0.4988 0.3363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38966.51966368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35715167 PAW double counting = 35191.91836892 -34522.61979287 entropy T*S EENTRO = -0.04630329 eigenvalues EBANDS = -2599.62094720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79792677 eV energy without entropy = -445.75162348 energy(sigma->0) = -445.78249234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) :-0.3011260E-01 (-0.1446784E+00) number of electron 325.9999964 magnetization augmentation part 9.3269778 magnetization Broyden mixing: rms(total) = 0.34293E+00 rms(broyden)= 0.34058E+00 rms(prec ) = 0.39535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1213 2.4022 2.4022 0.9329 0.9329 0.7754 0.7754 0.4402 0.3091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38965.25619528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18607359 PAW double counting = 34925.05347105 -34255.63335512 entropy T*S EENTRO = -0.03003118 eigenvalues EBANDS = -2600.88126211 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82803937 eV energy without entropy = -445.79800819 energy(sigma->0) = -445.81802898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.7900624E-01 (-0.3668730E-01) number of electron 325.9999964 magnetization augmentation part 9.2378140 magnetization Broyden mixing: rms(total) = 0.37806E-01 rms(broyden)= 0.33026E-01 rms(prec ) = 0.40315E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1368 2.5517 2.5517 1.0460 0.9744 0.9744 0.6975 0.6975 0.4324 0.3058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38964.30785027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26183904 PAW double counting = 34884.28211931 -34214.85884585 entropy T*S EENTRO = -0.06858649 eigenvalues EBANDS = -2601.79096855 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74903314 eV energy without entropy = -445.68044665 energy(sigma->0) = -445.72617098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1053490E-01 (-0.3218281E-02) number of electron 325.9999963 magnetization augmentation part 9.2178467 magnetization Broyden mixing: rms(total) = 0.74874E-01 rms(broyden)= 0.74122E-01 rms(prec ) = 0.85064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 2.6196 2.6196 1.2165 0.9051 0.9051 0.7131 0.7131 0.6029 0.4564 0.3094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38963.99511113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28837964 PAW double counting = 34848.29011662 -34178.84963046 entropy T*S EENTRO = -0.07069255 eigenvalues EBANDS = -2602.15588983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75956803 eV energy without entropy = -445.68887549 energy(sigma->0) = -445.73600385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8289924E-03 (-0.5049491E-03) number of electron 325.9999964 magnetization augmentation part 9.2271699 magnetization Broyden mixing: rms(total) = 0.37840E-01 rms(broyden)= 0.37830E-01 rms(prec ) = 0.43474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 2.8107 2.3812 1.4952 0.9907 0.9907 0.9215 0.6526 0.6526 0.5895 0.4302 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38964.03534473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.31700950 PAW double counting = 34822.40289027 -34152.95642506 entropy T*S EENTRO = -0.07194560 eigenvalues EBANDS = -2602.14818309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75873904 eV energy without entropy = -445.68679344 energy(sigma->0) = -445.73475717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1527373E-02 (-0.1254260E-03) number of electron 325.9999964 magnetization augmentation part 9.2260911 magnetization Broyden mixing: rms(total) = 0.34245E-01 rms(broyden)= 0.34243E-01 rms(prec ) = 0.39739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 2.9260 2.2339 2.2339 0.9617 0.9617 0.7732 0.7732 0.8358 0.6410 0.6410 0.4408 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38964.14652301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34958324 PAW double counting = 34822.33200711 -34152.88723472 entropy T*S EENTRO = -0.07194515 eigenvalues EBANDS = -2602.06941356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76026641 eV energy without entropy = -445.68832126 energy(sigma->0) = -445.73628470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2700142E-02 (-0.5800090E-03) number of electron 325.9999964 magnetization augmentation part 9.2430507 magnetization Broyden mixing: rms(total) = 0.31229E-01 rms(broyden)= 0.30816E-01 rms(prec ) = 0.36194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 3.1339 2.3552 2.3552 0.8975 0.8975 0.9680 0.9680 0.8291 0.8291 0.6346 0.6346 0.4407 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38964.07624007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35906668 PAW double counting = 34811.30537449 -34141.86290516 entropy T*S EENTRO = -0.07357521 eigenvalues EBANDS = -2602.14794696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76296656 eV energy without entropy = -445.68939135 energy(sigma->0) = -445.73844149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1431858E-02 (-0.1534597E-03) number of electron 325.9999964 magnetization augmentation part 9.2364214 magnetization Broyden mixing: rms(total) = 0.62928E-02 rms(broyden)= 0.61937E-02 rms(prec ) = 0.79286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1989 3.2177 2.4986 2.4986 1.1143 1.1143 0.9915 0.9915 0.7633 0.7633 0.7117 0.6855 0.6855 0.4413 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38963.63036191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35530989 PAW double counting = 34800.60168313 -34131.15956586 entropy T*S EENTRO = -0.07346688 eigenvalues EBANDS = -2602.59125645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76439841 eV energy without entropy = -445.69093154 energy(sigma->0) = -445.73990945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2107231E-02 (-0.7376314E-04) number of electron 325.9999964 magnetization augmentation part 9.2381994 magnetization Broyden mixing: rms(total) = 0.53392E-02 rms(broyden)= 0.53297E-02 rms(prec ) = 0.64659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2555 3.9565 2.3544 2.3544 1.9032 0.9421 0.9421 0.9989 0.9989 0.7950 0.7950 0.6999 0.6713 0.6713 0.4410 0.3081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38963.14883802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34324289 PAW double counting = 34799.84588305 -34130.40355665 entropy T*S EENTRO = -0.07307995 eigenvalues EBANDS = -2603.06341664 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76650564 eV energy without entropy = -445.69342569 energy(sigma->0) = -445.74214566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1146328E-02 (-0.2946623E-04) number of electron 325.9999964 magnetization augmentation part 9.2350169 magnetization Broyden mixing: rms(total) = 0.67202E-02 rms(broyden)= 0.66558E-02 rms(prec ) = 0.76154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 4.3398 2.4987 2.4987 2.3213 1.0821 1.0821 1.1026 1.1026 0.7900 0.7900 0.3081 0.7805 0.6763 0.6763 0.4412 0.6400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.99602706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34902477 PAW double counting = 34800.04552065 -34130.60365785 entropy T*S EENTRO = -0.07286092 eigenvalues EBANDS = -2603.22291124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76765197 eV energy without entropy = -445.69479105 energy(sigma->0) = -445.74336500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.6070808E-03 (-0.1586116E-04) number of electron 325.9999964 magnetization augmentation part 9.2348803 magnetization Broyden mixing: rms(total) = 0.28803E-02 rms(broyden)= 0.28779E-02 rms(prec ) = 0.33682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 5.3600 3.0753 2.2423 2.2423 1.0502 1.0502 1.0635 1.0635 0.8390 0.8390 0.8830 0.8830 0.3081 0.4411 0.6761 0.6761 0.6331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.93615010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35200147 PAW double counting = 34809.56956703 -34140.12745334 entropy T*S EENTRO = -0.07284269 eigenvalues EBANDS = -2603.28664110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76825905 eV energy without entropy = -445.69541637 energy(sigma->0) = -445.74397816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.2882466E-03 (-0.1157063E-04) number of electron 325.9999964 magnetization augmentation part 9.2373365 magnetization Broyden mixing: rms(total) = 0.59181E-02 rms(broyden)= 0.58799E-02 rms(prec ) = 0.67688E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 5.9270 3.0532 2.3976 2.0410 1.1195 1.1195 1.1147 1.1147 1.0718 1.0718 0.7966 0.7966 0.3081 0.4411 0.8253 0.6825 0.6825 0.6470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.84325379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34811983 PAW double counting = 34810.48494366 -34141.04235639 entropy T*S EENTRO = -0.07305227 eigenvalues EBANDS = -2603.37620801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76854730 eV energy without entropy = -445.69549503 energy(sigma->0) = -445.74419654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.1335704E-03 (-0.5913078E-05) number of electron 325.9999964 magnetization augmentation part 9.2360493 magnetization Broyden mixing: rms(total) = 0.12839E-02 rms(broyden)= 0.12584E-02 rms(prec ) = 0.14135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4206 6.4811 3.1671 2.3702 1.8669 1.8669 1.0264 1.0264 0.9599 0.9599 1.0799 0.3081 0.8031 0.8031 0.9668 0.4411 0.8460 0.6825 0.6825 0.6538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.80375433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34909075 PAW double counting = 34810.45408205 -34141.01217049 entropy T*S EENTRO = -0.07310125 eigenvalues EBANDS = -2603.41608728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76868087 eV energy without entropy = -445.69557962 energy(sigma->0) = -445.74431379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.8266007E-04 (-0.8329247E-06) number of electron 325.9999964 magnetization augmentation part 9.2360252 magnetization Broyden mixing: rms(total) = 0.10465E-02 rms(broyden)= 0.10453E-02 rms(prec ) = 0.11886E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 6.7159 3.0834 2.3346 2.3346 1.7756 1.1262 1.1262 1.1307 1.1307 1.0289 1.0289 0.3081 0.7970 0.7970 0.4411 0.8403 0.8403 0.6831 0.6831 0.6509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.78245035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34852101 PAW double counting = 34811.14218952 -34141.70008091 entropy T*S EENTRO = -0.07308889 eigenvalues EBANDS = -2603.43711360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76876353 eV energy without entropy = -445.69567465 energy(sigma->0) = -445.74440057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.6625369E-04 (-0.1046707E-05) number of electron 325.9999964 magnetization augmentation part 9.2357621 magnetization Broyden mixing: rms(total) = 0.55346E-03 rms(broyden)= 0.54106E-03 rms(prec ) = 0.62571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 7.3429 3.2358 2.6249 2.2907 1.7875 1.3873 1.3873 1.0528 1.0528 1.0139 1.0139 0.3081 0.8038 0.8038 0.4411 0.8430 0.8430 0.8485 0.6833 0.6833 0.6503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.74864404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34789008 PAW double counting = 34810.17104043 -34140.72844313 entropy T*S EENTRO = -0.07304729 eigenvalues EBANDS = -2603.47088552 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76882978 eV energy without entropy = -445.69578250 energy(sigma->0) = -445.74448069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3340794E-04 (-0.2654868E-06) number of electron 325.9999964 magnetization augmentation part 9.2356928 magnetization Broyden mixing: rms(total) = 0.55594E-03 rms(broyden)= 0.55535E-03 rms(prec ) = 0.63610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4818 7.5335 3.0501 3.0501 2.4612 1.3923 1.3923 1.0862 1.0862 1.2520 1.2520 1.0514 1.0514 0.3081 0.8007 0.8007 0.4411 0.9035 0.8339 0.8339 0.6841 0.6841 0.6511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.75393690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34911447 PAW double counting = 34810.55330811 -34141.11127667 entropy T*S EENTRO = -0.07302716 eigenvalues EBANDS = -2603.46630472 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76886319 eV energy without entropy = -445.69583604 energy(sigma->0) = -445.74452081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2019476E-04 (-0.1381389E-06) number of electron 325.9999964 magnetization augmentation part 9.2357014 magnetization Broyden mixing: rms(total) = 0.39195E-03 rms(broyden)= 0.39184E-03 rms(prec ) = 0.44770E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 7.6045 3.4083 2.8601 2.5282 1.7744 1.7744 1.1304 1.1304 1.2068 1.2068 0.9968 0.9968 0.3081 0.8029 0.8029 0.4411 0.8874 0.8874 0.8345 0.8345 0.6840 0.6840 0.6503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.73912068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34868832 PAW double counting = 34809.75089511 -34140.30881745 entropy T*S EENTRO = -0.07303566 eigenvalues EBANDS = -2603.48075272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76888339 eV energy without entropy = -445.69584773 energy(sigma->0) = -445.74453817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1181137E-04 (-0.1033647E-06) number of electron 325.9999964 magnetization augmentation part 9.2357817 magnetization Broyden mixing: rms(total) = 0.29205E-03 rms(broyden)= 0.29180E-03 rms(prec ) = 0.32888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 7.7064 3.8327 2.9568 2.6863 1.9836 1.5585 1.3805 1.3805 1.0752 1.0752 1.0236 1.0236 0.3081 0.4411 0.8038 0.8038 0.9583 0.9583 0.8777 0.8777 0.6836 0.6836 0.8647 0.6511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.72289845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34814932 PAW double counting = 34809.70149972 -34140.25921738 entropy T*S EENTRO = -0.07303927 eigenvalues EBANDS = -2603.49664881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76889520 eV energy without entropy = -445.69585593 energy(sigma->0) = -445.74454878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.8245301E-05 (-0.8797680E-07) number of electron 325.9999964 magnetization augmentation part 9.2357817 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24277.85138547 -Hartree energ DENC = -38962.71901875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34835186 PAW double counting = 34809.68902033 -34140.24670002 entropy T*S EENTRO = -0.07305509 eigenvalues EBANDS = -2603.50076144 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76890344 eV energy without entropy = -445.69584835 energy(sigma->0) = -445.74455175 -------------------------------------------------------------------------------------------------------- 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 -89.9066 2 -89.9095 3 -89.9009 4 -89.8949 5 -90.0166 6 -90.0136 7 -89.7825 8 -90.2542 9 -89.7691 10 -90.2463 11 -89.7836 12 -89.8750 13 -89.9171 14 -89.9091 15 -90.0031 16 -90.2175 17 -90.1885 18 -89.8882 19 -90.2368 20 -89.9469 21 -90.2528 22 -89.9070 23 -89.9093 24 -89.9071 25 -89.8790 26 -89.9887 27 -90.1403 28 -89.7851 29 -90.2540 30 -89.8160 31 -90.2515 32 -89.8725 33 -89.9256 34 -89.8873 35 -89.9586 36 -90.2032 37 -90.3285 38 -89.8895 39 -90.2376 40 -89.9550 41 -90.2492 42 -90.0880 43 -76.2596 44 -76.8218 45 -77.0252 46 -77.0265 47 -76.7971 48 -76.3848 49 -77.0292 50 -77.0351 51 -76.3605 52 -76.8438 53 -77.0217 54 -77.0286 55 -76.8092 56 -76.5977 57 -77.0301 58 -77.0231 59 -40.0110 60 -40.3397 61 -40.3656 62 -39.9012 63 -39.5695 64 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-.783E+01 -.445E-02 -.416E-02 -.145E-02 0.152E+02 -.820E+03 -.320E+02 -.170E+02 0.864E+03 0.396E+02 0.181E+01 -.451E+02 -.773E+01 -.304E-03 0.479E-02 0.494E-03 -.249E+03 -.681E+03 0.241E+03 0.280E+03 0.687E+03 -.257E+03 -.309E+02 -.707E+01 0.156E+02 0.138E-02 -.571E-02 -.683E-02 ----------------------------------------------------------------------------------------------- -.849E+02 0.772E+02 0.376E+02 0.114E-12 0.796E-12 0.114E-12 0.849E+02 -.772E+02 -.375E+02 -.249E-02 -.586E-01 -.211E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51056 7.80317 0.67447 0.001853 0.003629 0.010488 6.51612 9.76073 4.81389 -0.001744 0.001430 0.003582 0.76273 7.79455 2.08403 0.002676 -0.001011 -0.002276 0.76492 9.71681 3.44188 -0.001580 0.009299 -0.002104 6.59550 13.75863 4.76865 0.020542 -0.032574 -0.086144 0.78915 13.61916 3.29788 -0.001335 -0.007072 0.041976 6.48824 11.63208 0.72393 0.006357 0.011912 0.000586 6.48298 5.82942 4.79296 0.001510 -0.001620 -0.003684 0.76067 11.61700 2.07896 0.003455 0.007873 0.003490 0.73350 5.80909 3.39844 -0.000442 -0.003280 0.000495 2.65336 16.59588 5.63151 -0.112930 0.727379 -0.002185 6.51660 7.81082 6.12456 -0.000891 -0.002388 0.003169 6.50949 9.74790 10.17526 -0.012515 0.001709 0.005746 0.76567 7.84666 7.53149 0.000993 0.004319 -0.013144 0.77282 9.84069 8.81329 0.001281 -0.005327 0.003175 6.53672 13.61997 10.30441 -0.020203 -0.019728 0.007783 0.80142 13.75724 8.88938 -0.019039 -0.567999 0.201901 6.52624 11.76455 6.06887 -0.011918 -0.000250 -0.007127 6.48281 5.81004 10.21385 0.004456 0.000912 -0.001886 0.77804 11.82050 7.48007 -0.002677 0.003237 -0.014885 0.73707 5.84190 8.83147 -0.000607 -0.000676 0.003839 2.68000 7.80425 0.67637 0.001378 0.002357 0.008942 2.68548 9.74138 4.80497 -0.000875 0.006979 -0.011593 4.59605 7.81031 2.08467 -0.000403 0.003912 -0.009146 4.60424 9.73585 3.44424 0.003521 0.004843 0.008734 2.67321 13.67485 4.72677 -0.013255 -0.025334 -0.124864 4.64577 13.76783 3.40685 0.049295 -0.133377 -0.024096 2.71855 11.62508 0.75070 -0.003168 0.014051 0.008781 2.64765 5.81886 4.79172 0.000781 -0.000528 -0.003271 4.61598 11.70432 2.17910 -0.003865 -0.021690 0.002862 4.56565 5.82390 3.40163 0.004787 -0.003082 0.002564 2.67500 7.79760 6.12155 0.001835 0.002795 0.006992 2.69545 9.75187 10.18256 -0.001064 0.001389 0.004400 4.59460 7.82232 7.51585 0.000621 -0.001683 -0.004271 4.60164 9.80191 8.79795 -0.004059 0.011965 0.007466 2.71769 13.60648 10.33627 -0.001856 -0.011446 0.001297 4.60606 13.72155 8.86778 0.025136 -0.001667 0.016466 2.69370 11.72792 6.07278 0.022893 0.000833 0.003960 2.65293 5.81109 10.21598 0.007621 -0.004402 -0.004385 4.61013 11.78028 7.48089 0.005239 -0.000669 0.012660 4.56724 5.82909 8.82806 0.002776 -0.002991 0.001709 4.53899 16.78767 8.03233 0.115173 -0.102151 0.166851 2.43236 14.91675 5.75843 0.476928 0.290848 -0.261615 0.86745 14.93439 2.25628 0.010788 -0.020435 0.003271 2.56615 4.51106 5.85408 0.000672 -0.003912 0.001652 0.64826 4.49802 2.34029 0.000640 -0.003827 -0.003536 2.78700 14.93497 0.50674 0.007288 -0.008331 -0.011603 0.83847 15.28494 8.46062 -0.003337 0.761805 -0.216036 2.56671 4.50700 0.44474 -0.000594 -0.004011 0.002821 0.65242 4.56273 7.73576 -0.001422 0.002050 -0.005661 6.70536 14.96735 5.86415 0.008006 0.038494 0.070020 4.73829 14.97519 2.25064 -0.044588 0.059998 0.096289 6.39555 4.52539 5.85961 0.001849 -0.003474 -0.000210 4.48347 4.51549 2.33989 0.002063 -0.002243 -0.002107 6.60559 14.95135 0.47235 0.003013 -0.009814 -0.022276 4.56452 15.12639 8.04970 -0.004643 -0.040336 -0.002974 6.39805 4.50611 0.44277 0.000933 -0.000763 0.002491 4.48134 4.54304 7.74066 -0.000221 -0.003384 -0.004753 0.10107 15.05594 1.60910 -0.000175 0.001432 0.012206 7.15529 4.44240 6.51203 0.001568 0.001141 -0.000275 1.40661 4.40816 1.68857 0.002705 -0.001356 -0.000049 2.01910 15.05017 1.16122 -0.006709 0.001262 0.005337 0.83475 15.88582 7.66021 0.106271 -0.126656 -0.021688 7.15642 4.41364 1.09444 0.002436 -0.002434 -0.001400 1.41472 4.46434 7.08787 0.002306 -0.001283 0.001226 7.31474 15.74227 5.82209 -0.029430 -0.000056 -0.080236 3.95071 15.09227 1.62858 -0.010662 -0.001781 0.005023 3.32424 4.42646 6.50774 0.003686 0.000043 -0.001586 5.24205 4.42295 1.68865 0.001204 -0.000737 -0.001322 5.84925 15.05319 1.14628 0.000595 0.009567 -0.001013 3.32541 4.41780 1.09634 0.000051 0.000608 -0.000029 5.24229 4.45342 7.08996 0.002410 -0.003487 0.000003 3.38365 19.04868 7.00626 -0.019132 0.589425 0.082087 3.48476 17.41794 6.88922 -0.365918 0.201713 0.678350 6.04991 17.24572 7.82444 0.060488 0.037361 -0.054506 2.09967 17.28954 4.29323 -0.878581 0.027894 -0.390194 4.13556 17.22651 9.51332 -0.045585 0.026584 0.090288 1.08165 16.78608 6.36592 -0.194429 -0.036645 0.227350 3.34795 20.02643 7.17756 0.003750 -0.547264 -0.094643 4.17870 16.67545 4.90678 0.836031 -1.097873 -0.325553 ----------------------------------------------------------------------------------- total drift: 0.044206 -0.017647 0.094945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7689034440 eV energy without entropy= -445.6958483504 energy(sigma->0) = -445.74455175 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.704 0.920 0.173 1.797 6 0.712 0.923 0.152 1.787 7 0.727 0.938 0.059 1.723 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.916 0.149 1.771 11 0.602 0.917 0.481 1.999 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.902 0.153 1.773 17 0.709 0.914 0.197 1.820 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.912 0.054 1.693 21 0.706 0.914 0.149 1.770 22 0.724 0.924 0.057 1.706 23 0.723 0.932 0.062 1.717 24 0.725 0.924 0.057 1.705 25 0.723 0.933 0.063 1.719 26 0.707 0.926 0.176 1.809 27 0.712 0.901 0.151 1.765 28 0.727 0.938 0.059 1.723 29 0.707 0.915 0.148 1.770 30 0.729 0.923 0.057 1.708 31 0.707 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.904 0.154 1.776 37 0.707 0.900 0.174 1.782 38 0.727 0.923 0.056 1.706 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.631 0.959 0.488 2.078 43 1.247 2.945 0.006 4.198 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.238 2.971 0.008 4.216 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.242 2.950 0.009 4.201 52 1.246 2.942 0.009 4.197 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 1.237 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.133 0.006 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.128 0.006 0.000 0.135 74 1.014 2.076 0.007 3.097 75 1.474 3.751 0.006 5.231 76 1.473 3.759 0.006 5.238 77 1.474 3.749 0.006 5.229 78 1.471 3.747 0.003 5.221 79 1.471 3.735 0.006 5.213 80 1.479 3.724 0.004 5.207 -------------------------------------------------- tot 61.81 110.39 5.07 177.28 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 827.936 User time (sec): 826.024 System time (sec): 1.912 Elapsed time (sec): 827.977 Maximum memory used (kb): 1585332. Average memory used (kb): N/A Minor page faults: 175867 Major page faults: 0 Voluntary context switches: 9055