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 08:55:53 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 0.347 0.655 0.519- 76 1.60 80 1.68 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 39 2.36 19 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 2.40 17 2.41 37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.40 16 2.41 38 0.352 0.463 0.560- 23 2.36 26 2.37 20 2.38 40 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 0.780- 63 0.99 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 0.99 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 1.01 74 0.455 0.688 0.635- 42 1.68 11 1.72 75 0.789 0.681 0.722- 42 1.59 76 0.275 0.683 0.397- 11 1.60 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 1.01 80 0.544 0.658 0.453- 11 1.68 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) 0.849600380 0.308108540 0.062227940 0.850330170 0.385400540 0.444195710 0.099534240 0.307768520 0.192303090 0.099822750 0.383665820 0.317596450 0.860679360 0.543277990 0.440097040 0.102979410 0.537755950 0.304269660 0.846673330 0.459290080 0.066802500 0.846002200 0.230176660 0.442269330 0.099261890 0.458694190 0.191831340 0.095721180 0.229373970 0.313586660 0.346707520 0.655168490 0.519394920 0.850393080 0.308411550 0.565138090 0.849470390 0.384897060 0.938911470 0.099920180 0.309827470 0.694974520 0.100851030 0.388564740 0.813239100 0.853027700 0.537787930 0.950846910 0.104601540 0.543280970 0.820189920 0.851657700 0.464522430 0.559997940 0.845977700 0.229411210 0.942475560 0.101537510 0.466731680 0.690216750 0.096188820 0.230670490 0.814914760 0.349731230 0.308151560 0.062403640 0.350447190 0.384634160 0.443379470 0.599767840 0.308391380 0.192366140 0.600834540 0.384419920 0.317810150 0.348840820 0.539983790 0.436268160 0.606216000 0.543670350 0.314375780 0.354775590 0.459013360 0.069272260 0.345507430 0.229758680 0.442153990 0.602375380 0.462153760 0.201085450 0.595796120 0.229960580 0.313881090 0.349077270 0.307887490 0.564858380 0.351749900 0.385054600 0.939587530 0.599576970 0.308865880 0.693523140 0.600499600 0.387027110 0.811819100 0.354670350 0.537253230 0.953793920 0.601057010 0.541805450 0.818233880 0.351502340 0.463075240 0.560355660 0.346193290 0.229453730 0.942673620 0.601602470 0.465145520 0.690282160 0.596006580 0.230163780 0.814600160 0.592129860 0.662892070 0.741062250 0.316993590 0.588894520 0.531470520 0.113195670 0.589682250 0.208191880 0.334874190 0.178119990 0.540177600 0.084597530 0.177605790 0.215949190 0.363687670 0.589704980 0.046757580 0.109419450 0.603583340 0.780359320 0.334948670 0.177961190 0.041036350 0.085141200 0.180161870 0.713811450 0.875106320 0.590966090 0.541107870 0.618360180 0.591277630 0.207634710 0.834591520 0.178686260 0.540689700 0.585073970 0.178296640 0.215912340 0.862006910 0.590352750 0.043581500 0.595672320 0.597260330 0.742798560 0.834919060 0.177925290 0.040855270 0.584798010 0.179384050 0.714263830 0.013191040 0.594482790 0.148465930 0.933734320 0.175408760 0.600890380 0.183556740 0.174057510 0.155810960 0.263492870 0.594254750 0.107151080 0.109044230 0.627142220 0.707237860 0.933881440 0.174274450 0.100987930 0.184616300 0.176277280 0.654025600 0.954544490 0.621569000 0.537290850 0.515568230 0.595921050 0.150278570 0.433797480 0.174778810 0.600494880 0.684066180 0.174642620 0.155820240 0.763291170 0.594373030 0.105781750 0.433954320 0.174438500 0.101164110 0.684096400 0.175845440 0.654219450 0.441550180 0.751907160 0.646409120 0.454947330 0.687662950 0.635262250 0.789466740 0.680956770 0.722020500 0.274546740 0.682632200 0.396555390 0.539668490 0.680179060 0.877822960 0.141183340 0.662788650 0.587447030 0.436892460 0.791027470 0.662410170 0.544270070 0.658402970 0.452841050 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) 0.84960038 0.30810854 0.06222794 0.85033017 0.38540054 0.44419571 0.09953424 0.30776852 0.19230309 0.09982275 0.38366582 0.31759645 0.86067936 0.54327799 0.44009704 0.10297941 0.53775595 0.30426966 0.84667333 0.45929008 0.06680250 0.84600220 0.23017666 0.44226933 0.09926189 0.45869419 0.19183134 0.09572118 0.22937397 0.31358666 0.34670752 0.65516849 0.51939492 0.85039308 0.30841155 0.56513809 0.84947039 0.38489706 0.93891147 0.09992018 0.30982747 0.69497452 0.10085103 0.38856474 0.81323910 0.85302770 0.53778793 0.95084691 0.10460154 0.54328097 0.82018992 0.85165770 0.46452243 0.55999794 0.84597770 0.22941121 0.94247556 0.10153751 0.46673168 0.69021675 0.09618882 0.23067049 0.81491476 0.34973123 0.30815156 0.06240364 0.35044719 0.38463416 0.44337947 0.59976784 0.30839138 0.19236614 0.60083454 0.38441992 0.31781015 0.34884082 0.53998379 0.43626816 0.60621600 0.54367035 0.31437578 0.35477559 0.45901336 0.06927226 0.34550743 0.22975868 0.44215399 0.60237538 0.46215376 0.20108545 0.59579612 0.22996058 0.31388109 0.34907727 0.30788749 0.56485838 0.35174990 0.38505460 0.93958753 0.59957697 0.30886588 0.69352314 0.60049960 0.38702711 0.81181910 0.35467035 0.53725323 0.95379392 0.60105701 0.54180545 0.81823388 0.35150234 0.46307524 0.56035566 0.34619329 0.22945373 0.94267362 0.60160247 0.46514552 0.69028216 0.59600658 0.23016378 0.81460016 0.59212986 0.66289207 0.74106225 0.31699359 0.58889452 0.53147052 0.11319567 0.58968225 0.20819188 0.33487419 0.17811999 0.54017760 0.08459753 0.17760579 0.21594919 0.36368767 0.58970498 0.04675758 0.10941945 0.60358334 0.78035932 0.33494867 0.17796119 0.04103635 0.08514120 0.18016187 0.71381145 0.87510632 0.59096609 0.54110787 0.61836018 0.59127763 0.20763471 0.83459152 0.17868626 0.54068970 0.58507397 0.17829664 0.21591234 0.86200691 0.59035275 0.04358150 0.59567232 0.59726033 0.74279856 0.83491906 0.17792529 0.04085527 0.58479801 0.17938405 0.71426383 0.01319104 0.59448279 0.14846593 0.93373432 0.17540876 0.60089038 0.18355674 0.17405751 0.15581096 0.26349287 0.59425475 0.10715108 0.10904423 0.62714222 0.70723786 0.93388144 0.17427445 0.10098793 0.18461630 0.17627728 0.65402560 0.95454449 0.62156900 0.53729085 0.51556823 0.59592105 0.15027857 0.43379748 0.17477881 0.60049488 0.68406618 0.17464262 0.15582024 0.76329117 0.59437303 0.10578175 0.43395432 0.17443850 0.10116411 0.68409640 0.17584544 0.65421945 0.44155018 0.75190716 0.64640912 0.45494733 0.68766295 0.63526225 0.78946674 0.68095677 0.72202050 0.27454674 0.68263220 0.39655539 0.53966849 0.68017906 0.87782296 0.14118334 0.66278865 0.58744703 0.43689246 0.79102747 0.66241017 0.54427007 0.65840297 0.45284105 position of ions in cartesian coordinates (Angst): 6.51057267 7.80321851 0.67438037 6.51616513 9.76073116 4.81386440 0.76274083 7.79460709 2.08403859 0.76495172 9.71679729 3.44187530 6.59547200 13.75916703 4.76944605 0.78914152 13.61931474 3.29744942 6.48814240 11.63207242 0.72395606 6.48299946 5.82950013 4.79298772 0.76065379 11.61698079 2.07892611 0.73352097 5.80917104 3.39842017 2.65685440 16.59292821 5.62881779 6.51664721 7.81089260 6.12454842 6.50957655 9.74797992 10.17522772 0.76569833 7.84675247 7.53161957 0.77283153 9.84086832 8.81328357 6.53683657 13.62012467 10.30457518 0.80157206 13.75924250 8.88861141 6.52633812 11.76458797 6.06884328 6.48281171 5.81011419 10.21385269 0.77809209 11.82053987 7.48005838 0.73710455 5.84200696 8.83144313 2.68002539 7.80430804 0.67628447 2.68551186 9.74132166 4.80501860 4.59608093 7.81038177 2.08472187 4.60425516 9.73589578 3.44419123 2.67320209 13.67573746 4.72795148 4.64549383 13.76910402 3.40697207 2.71868082 11.62506416 0.75072149 2.64765799 5.81891428 4.79173775 4.61606277 11.70459856 2.17921530 4.56564525 5.82402764 3.40161098 2.67501403 7.79762015 6.12151713 2.69549466 9.75196981 10.18255436 4.59461828 7.82239905 7.51589058 4.60168848 9.80192599 8.79789466 2.71787436 13.60658275 10.33651270 4.60595997 13.72187319 8.86741330 2.69359758 11.72793614 6.07271998 2.65291380 5.81119106 10.21599912 4.61013989 11.78036847 7.48076724 4.56725802 5.82917393 8.82803373 4.53755033 16.78853714 8.03108428 2.42915358 14.91446039 5.75968421 0.86742974 14.93441060 2.25622953 2.56617441 4.51110249 5.85404510 0.64827933 4.49807976 2.34029752 2.78697498 14.93498626 0.50672405 0.83849219 15.28647239 8.45695684 2.56674515 4.50708069 0.44472159 0.65244553 4.56281555 7.73576027 6.70602724 14.96692539 5.86412668 4.73855590 14.97481551 2.25019134 6.39555828 4.52544396 5.85959486 4.48348034 4.51557636 2.33989817 6.60564515 14.95139182 0.47230405 4.56469656 15.12633457 8.04990112 6.39806825 4.50617148 0.44275918 4.48136563 4.54311633 7.74066283 0.10108426 15.05599004 1.60896388 7.15529947 4.44243734 6.51200528 1.40661365 4.40821531 1.68856388 2.01917221 15.05021465 1.16122411 0.83561684 15.88312929 7.66452057 7.15642686 4.41370958 1.09443245 1.41473317 4.46443365 7.08784547 7.31476988 15.74198081 5.82276064 3.95085090 15.09241570 1.62860794 3.32423347 4.42648310 6.50771914 5.24206754 4.42303392 1.68866445 5.84917656 15.05321023 1.14638433 3.32543535 4.41786434 1.09634176 5.24229912 4.45349678 7.08994628 3.38364318 19.04295112 7.00530370 3.48630688 17.41588940 6.88450217 6.04976258 17.24604735 7.82472388 2.10387912 17.28847962 4.29757387 4.13553361 17.22635091 9.51319565 1.08190205 16.78591791 6.36631620 3.34795061 20.03371991 7.17871124 4.17079597 16.67484530 4.90755620 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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 2359 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) : 0.2100559E+04 (-0.1161337E+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 = 24281.92366687 -Hartree energ DENC = -38452.19020574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52570164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00847224 eigenvalues EBANDS = -539.79590125 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.55908665 eV energy without entropy = 2100.55061441 energy(sigma->0) = 2100.55626257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2242267E+04 (-0.2152547E+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 = 24281.92366687 -Hartree energ DENC = -38452.19020574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52570164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01876804 eigenvalues EBANDS = -2782.07365534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.70837164 eV energy without entropy = -141.72713968 energy(sigma->0) = -141.71462766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3244721E+03 (-0.3210583E+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 = 24281.92366687 -Hartree energ DENC = -38452.19020574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52570164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01504006 eigenvalues EBANDS = -3106.51194513 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.18046953 eV energy without entropy = -466.16542947 energy(sigma->0) = -466.17545618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1278073E+02 (-0.1273159E+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 = 24281.92366687 -Hartree energ DENC = -38452.19020574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52570164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01525370 eigenvalues EBANDS = -3119.29245773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.96119578 eV energy without entropy = -478.94594208 energy(sigma->0) = -478.95611121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4597232E+00 (-0.4594665E+00) number of electron 325.9999937 magnetization augmentation part 12.2159906 magnetization Broyden mixing: rms(total) = 0.42916E+01 rms(broyden)= 0.42883E+01 rms(prec ) = 0.44749E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38452.19020574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.52570164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01525510 eigenvalues EBANDS = -3119.75217952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.42091896 eV energy without entropy = -479.40566386 energy(sigma->0) = -479.41583393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3222306E+02 (-0.1434282E+02) number of electron 325.9999960 magnetization augmentation part 9.4505079 magnetization Broyden mixing: rms(total) = 0.27127E+01 rms(broyden)= 0.27108E+01 rms(prec ) = 0.27716E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9123 0.9123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38857.56517564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.79262116 PAW double counting = 19950.15925663 -19281.22531538 entropy T*S EENTRO = 0.00739550 eigenvalues EBANDS = -2702.17218508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.19786174 eV energy without entropy = -447.20525724 energy(sigma->0) = -447.20032691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1333051E+01 (-0.6648295E+01) number of electron 325.9999963 magnetization augmentation part 9.1328700 magnetization Broyden mixing: rms(total) = 0.13591E+01 rms(broyden)= 0.13574E+01 rms(prec ) = 0.14262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.2169 0.7915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38910.87385681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.82320494 PAW double counting = 27001.36684682 -26332.47309953 entropy T*S EENTRO = -0.00951442 eigenvalues EBANDS = -2654.17003448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.53091240 eV energy without entropy = -448.52139798 energy(sigma->0) = -448.52774093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) : 0.2149568E+01 (-0.7676633E+00) number of electron 325.9999962 magnetization augmentation part 9.0184973 magnetization Broyden mixing: rms(total) = 0.99172E+00 rms(broyden)= 0.98917E+00 rms(prec ) = 0.10707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0247 1.3249 1.2496 0.4994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38921.17758300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.50546861 PAW double counting = 31056.30299789 -30387.05049907 entropy T*S EENTRO = 0.01969388 eigenvalues EBANDS = -2644.78696400 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.38134462 eV energy without entropy = -446.40103850 energy(sigma->0) = -446.38790925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3264574E+00 (-0.2106510E+01) number of electron 325.9999961 magnetization augmentation part 9.4289994 magnetization Broyden mixing: rms(total) = 0.55157E+00 rms(broyden)= 0.54733E+00 rms(prec ) = 0.63538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1498 2.2419 0.9703 0.9703 0.4168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38936.47677201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.76080519 PAW double counting = 33127.00885306 -32457.54824358 entropy T*S EENTRO = -0.00821784 eigenvalues EBANDS = -2631.24976790 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.70780201 eV energy without entropy = -446.69958416 energy(sigma->0) = -446.70506273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.9754805E+00 (-0.8928157E-01) number of electron 325.9999960 magnetization augmentation part 9.2219971 magnetization Broyden mixing: rms(total) = 0.26232E+00 rms(broyden)= 0.25957E+00 rms(prec ) = 0.28729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1394 2.3035 1.0679 1.0679 0.8672 0.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38967.00954506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85463356 PAW double counting = 35264.97407873 -34595.76973925 entropy T*S EENTRO = -0.04883664 eigenvalues EBANDS = -2602.53845397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73232154 eV energy without entropy = -445.68348490 energy(sigma->0) = -445.71604266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2998813E-01 (-0.1242943E+00) number of electron 325.9999962 magnetization augmentation part 9.3012294 magnetization Broyden mixing: rms(total) = 0.25800E+00 rms(broyden)= 0.25620E+00 rms(prec ) = 0.30250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 2.2549 1.5363 0.9563 0.9563 0.5188 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38971.07886096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28977900 PAW double counting = 35324.15489221 -34654.91696211 entropy T*S EENTRO = -0.04620658 eigenvalues EBANDS = -2598.97049232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76230967 eV energy without entropy = -445.71610309 energy(sigma->0) = -445.74690748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.6988966E-03 (-0.1204300E+00) number of electron 325.9999961 magnetization augmentation part 9.1439000 magnetization Broyden mixing: rms(total) = 0.28583E+00 rms(broyden)= 0.28355E+00 rms(prec ) = 0.32166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1740 2.2915 2.2915 0.9352 0.9352 0.9288 0.4976 0.3381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38969.69101459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40473876 PAW double counting = 35229.81616504 -34560.53199435 entropy T*S EENTRO = -0.04620261 eigenvalues EBANDS = -2600.52024189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76300856 eV energy without entropy = -445.71680595 energy(sigma->0) = -445.74760769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.2937525E-01 (-0.1455590E+00) number of electron 325.9999962 magnetization augmentation part 9.3280937 magnetization Broyden mixing: rms(total) = 0.34277E+00 rms(broyden)= 0.34041E+00 rms(prec ) = 0.39515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1258 2.4251 2.4251 0.9402 0.9402 0.8028 0.7229 0.4403 0.3100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38968.34872258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22860338 PAW double counting = 34959.11158896 -34289.70353880 entropy T*S EENTRO = -0.02991167 eigenvalues EBANDS = -2601.85594419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79238381 eV energy without entropy = -445.76247214 energy(sigma->0) = -445.78241326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.7900552E-01 (-0.3896340E-01) number of electron 325.9999961 magnetization augmentation part 9.2370477 magnetization Broyden mixing: rms(total) = 0.35619E-01 rms(broyden)= 0.30223E-01 rms(prec ) = 0.36950E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1391 2.5677 2.5677 1.0421 0.9793 0.9793 0.6885 0.6885 0.4322 0.3064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38967.26932208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30015449 PAW double counting = 34912.81449578 -34243.39972902 entropy T*S EENTRO = -0.06859702 eigenvalues EBANDS = -2602.89592153 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71337829 eV energy without entropy = -445.64478128 energy(sigma->0) = -445.69051262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1050138E-01 (-0.2991333E-02) number of electron 325.9999961 magnetization augmentation part 9.2201044 magnetization Broyden mixing: rms(total) = 0.72817E-01 rms(broyden)= 0.72131E-01 rms(prec ) = 0.82828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 2.6164 2.6164 1.2293 0.9114 0.9114 0.7022 0.7022 0.6219 0.4529 0.3099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38966.93604653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.32397099 PAW double counting = 34876.65109007 -34207.21739756 entropy T*S EENTRO = -0.07084073 eigenvalues EBANDS = -2603.28019699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72387967 eV energy without entropy = -445.65303894 energy(sigma->0) = -445.70026610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.8819242E-03 (-0.5009390E-03) number of electron 325.9999961 magnetization augmentation part 9.2299592 magnetization Broyden mixing: rms(total) = 0.33731E-01 rms(broyden)= 0.33711E-01 rms(prec ) = 0.38826E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1173 2.8057 2.3592 1.5902 0.9932 0.9932 0.9200 0.6496 0.6496 0.5922 0.4300 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38967.02202988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35474432 PAW double counting = 34853.90127795 -34184.46322236 entropy T*S EENTRO = -0.07218955 eigenvalues EBANDS = -2603.22711931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72299775 eV energy without entropy = -445.65080820 energy(sigma->0) = -445.69893457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1850407E-02 (-0.1298585E-03) number of electron 325.9999961 magnetization augmentation part 9.2273707 magnetization Broyden mixing: rms(total) = 0.34486E-01 rms(broyden)= 0.34485E-01 rms(prec ) = 0.40031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 2.9188 2.2775 2.2775 0.9523 0.9523 0.7698 0.7698 0.8248 0.6542 0.6542 0.4396 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38967.14584197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39063412 PAW double counting = 34854.39732273 -34184.96179762 entropy T*S EENTRO = -0.07207948 eigenvalues EBANDS = -2603.13862701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72484816 eV energy without entropy = -445.65276868 energy(sigma->0) = -445.70082166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2726120E-02 (-0.6640991E-03) number of electron 325.9999961 magnetization augmentation part 9.2453010 magnetization Broyden mixing: rms(total) = 0.33498E-01 rms(broyden)= 0.33091E-01 rms(prec ) = 0.38810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1798 3.1850 2.3376 2.3376 0.9159 0.9159 1.0211 0.8406 0.8406 0.8991 0.6479 0.6479 0.4396 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38967.05057416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39741522 PAW double counting = 34842.98646846 -34173.55309998 entropy T*S EENTRO = -0.07365972 eigenvalues EBANDS = -2603.23966519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72757428 eV energy without entropy = -445.65391456 energy(sigma->0) = -445.70302104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1397061E-02 (-0.2457260E-03) number of electron 325.9999961 magnetization augmentation part 9.2359818 magnetization Broyden mixing: rms(total) = 0.41082E-02 rms(broyden)= 0.36803E-02 rms(prec ) = 0.52026E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 3.1773 2.5289 2.5289 1.2220 1.2220 0.9621 0.9621 0.7496 0.7496 0.7794 0.6733 0.6733 0.4403 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38966.55084853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39325503 PAW double counting = 34830.79323678 -34161.35985378 entropy T*S EENTRO = -0.07340610 eigenvalues EBANDS = -2603.73689581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72897134 eV energy without entropy = -445.65556524 energy(sigma->0) = -445.70450264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2226141E-02 (-0.8804311E-04) number of electron 325.9999961 magnetization augmentation part 9.2398295 magnetization Broyden mixing: rms(total) = 0.54306E-02 rms(broyden)= 0.54272E-02 rms(prec ) = 0.65296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 4.1074 2.4858 2.1502 2.1502 0.9549 0.9549 0.9878 0.9878 0.7821 0.7821 0.6847 0.6847 0.6863 0.4401 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38966.06672603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37958768 PAW double counting = 34832.22703192 -34162.79322625 entropy T*S EENTRO = -0.07306813 eigenvalues EBANDS = -2604.21033775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73119748 eV energy without entropy = -445.65812935 energy(sigma->0) = -445.70684144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1042999E-02 (-0.3135978E-04) number of electron 325.9999961 magnetization augmentation part 9.2365853 magnetization Broyden mixing: rms(total) = 0.64200E-02 rms(broyden)= 0.63676E-02 rms(prec ) = 0.72959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3353 4.5599 2.4726 2.4726 2.3140 1.1670 1.1670 1.0717 1.0717 0.3086 0.7822 0.7822 0.4402 0.6801 0.6801 0.7782 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.95148826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38783380 PAW double counting = 34831.66495002 -34162.23163937 entropy T*S EENTRO = -0.07293342 eigenvalues EBANDS = -2604.33450432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73224048 eV energy without entropy = -445.65930706 energy(sigma->0) = -445.70792934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5577318E-03 (-0.1982552E-04) number of electron 325.9999961 magnetization augmentation part 9.2358547 magnetization Broyden mixing: rms(total) = 0.33528E-02 rms(broyden)= 0.33512E-02 rms(prec ) = 0.39247E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 5.2768 3.0805 2.3173 2.1541 1.1469 1.1469 1.0098 1.0098 0.8276 0.8276 0.3086 0.4402 0.8056 0.8056 0.6855 0.6855 0.6218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.94031080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39348638 PAW double counting = 34842.35113067 -34172.91820046 entropy T*S EENTRO = -0.07295238 eigenvalues EBANDS = -2604.35149270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73279821 eV energy without entropy = -445.65984583 energy(sigma->0) = -445.70848075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.2449386E-03 (-0.1456441E-04) number of electron 325.9999961 magnetization augmentation part 9.2388847 magnetization Broyden mixing: rms(total) = 0.68504E-02 rms(broyden)= 0.68069E-02 rms(prec ) = 0.78185E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3950 5.9863 2.9382 2.3795 2.1507 1.0478 1.0478 1.2123 1.2123 0.9908 0.9908 0.7883 0.7883 0.3086 0.4402 0.8097 0.6920 0.6920 0.6338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.83484114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38736146 PAW double counting = 34843.34620006 -34173.91268016 entropy T*S EENTRO = -0.07315070 eigenvalues EBANDS = -2604.45147375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73304315 eV energy without entropy = -445.65989245 energy(sigma->0) = -445.70865958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1184050E-03 (-0.8785211E-05) number of electron 325.9999961 magnetization augmentation part 9.2372790 magnetization Broyden mixing: rms(total) = 0.79428E-03 rms(broyden)= 0.70274E-03 rms(prec ) = 0.79664E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 6.3604 3.1420 2.4082 1.9077 1.9077 0.9979 0.9979 0.9272 0.9272 0.9988 0.9988 0.7988 0.7988 0.3086 0.4402 0.6946 0.6946 0.7633 0.6520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.78606393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38813307 PAW double counting = 34842.05661127 -34172.62360610 entropy T*S EENTRO = -0.07316944 eigenvalues EBANDS = -2604.50060751 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73316155 eV energy without entropy = -445.65999211 energy(sigma->0) = -445.70877174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9267374E-04 (-0.1425420E-05) number of electron 325.9999961 magnetization augmentation part 9.2376547 magnetization Broyden mixing: rms(total) = 0.14896E-02 rms(broyden)= 0.14891E-02 rms(prec ) = 0.17066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4281 6.7214 3.0878 2.3104 2.3104 1.8027 1.0570 1.0570 1.2261 1.0187 1.0187 1.0081 0.3086 0.7876 0.7876 0.4402 0.7911 0.7911 0.6970 0.6970 0.6437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.76808150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38728403 PAW double counting = 34843.11597105 -34173.68299909 entropy T*S EENTRO = -0.07319485 eigenvalues EBANDS = -2604.51777495 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73325423 eV energy without entropy = -445.66005938 energy(sigma->0) = -445.70885594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6505605E-04 (-0.9762734E-06) number of electron 325.9999961 magnetization augmentation part 9.2372833 magnetization Broyden mixing: rms(total) = 0.55250E-03 rms(broyden)= 0.53432E-03 rms(prec ) = 0.62513E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 7.3042 3.2998 2.4104 2.4104 1.8169 1.3647 1.3647 1.0571 1.0571 0.9838 0.9838 0.3086 0.8018 0.8018 0.4402 0.8053 0.8053 0.7918 0.6973 0.6973 0.6422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.73277738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38660933 PAW double counting = 34842.21436325 -34172.78084211 entropy T*S EENTRO = -0.07313784 eigenvalues EBANDS = -2604.55307560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73331928 eV energy without entropy = -445.66018144 energy(sigma->0) = -445.70894000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.3679919E-04 (-0.3988085E-06) number of electron 325.9999961 magnetization augmentation part 9.2374623 magnetization Broyden mixing: rms(total) = 0.37968E-03 rms(broyden)= 0.37779E-03 rms(prec ) = 0.43466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 7.5252 3.1814 2.8506 2.4796 1.7088 1.3083 1.3083 1.0793 1.0793 1.0434 1.0434 0.3086 0.4402 0.7970 0.7970 0.9171 0.9171 0.8958 0.6973 0.6973 0.6513 0.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.73729207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38763553 PAW double counting = 34842.61011429 -34173.17693209 entropy T*S EENTRO = -0.07312809 eigenvalues EBANDS = -2604.54929473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73335608 eV energy without entropy = -445.66022799 energy(sigma->0) = -445.70898005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2132204E-04 (-0.1245288E-06) number of electron 325.9999961 magnetization augmentation part 9.2373344 magnetization Broyden mixing: rms(total) = 0.14385E-03 rms(broyden)= 0.14268E-03 rms(prec ) = 0.16295E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5041 7.6899 3.4764 2.8005 2.5141 1.7784 1.7784 1.3121 1.3121 1.1365 1.1365 0.3086 0.9887 0.9887 0.4402 0.7993 0.7993 0.6978 0.6978 0.8449 0.8449 0.8019 0.8019 0.6462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.72844745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38769670 PAW double counting = 34841.96458387 -34172.53151681 entropy T*S EENTRO = -0.07313034 eigenvalues EBANDS = -2604.55810445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73337740 eV energy without entropy = -445.66024707 energy(sigma->0) = -445.70900063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1402994E-04 (-0.1609161E-06) number of electron 325.9999961 magnetization augmentation part 9.2372323 magnetization Broyden mixing: rms(total) = 0.47368E-03 rms(broyden)= 0.47230E-03 rms(prec ) = 0.53745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 7.6623 3.7460 2.6836 2.6836 1.7638 1.7638 1.3652 1.3652 1.0966 1.0966 0.3086 1.0071 1.0071 0.4402 0.8021 0.8021 0.8605 0.8605 0.8984 0.8984 0.6970 0.6970 0.7275 0.6497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.71291107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38733615 PAW double counting = 34841.76336592 -34172.33028050 entropy T*S EENTRO = -0.07312692 eigenvalues EBANDS = -2604.57331608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73339143 eV energy without entropy = -445.66026451 energy(sigma->0) = -445.70901579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5181104E-05 (-0.6804084E-07) number of electron 325.9999961 magnetization augmentation part 9.2372323 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24281.92366687 -Hartree energ DENC = -38965.70942030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38734263 PAW double counting = 34841.76528794 -34172.33209216 entropy T*S EENTRO = -0.07313519 eigenvalues EBANDS = -2604.57692062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73339662 eV energy without entropy = -445.66026143 energy(sigma->0) = -445.70901822 -------------------------------------------------------------------------------------------------------- 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 -89.9101 2 -89.9131 3 -89.9043 4 -89.8984 5 -90.0209 6 -90.0184 7 -89.7872 8 -90.2574 9 -89.7729 10 -90.2494 11 -89.7650 12 -89.8785 13 -89.9210 14 -89.9128 15 -90.0070 16 -90.2217 17 -90.1969 18 -89.8917 19 -90.2400 20 -89.9511 21 -90.2561 22 -89.9104 23 -89.9126 24 -89.9106 25 -89.8828 26 -89.9923 27 -90.1475 28 -89.7896 29 -90.2571 30 -89.8210 31 -90.2547 32 -89.8759 33 -89.9294 34 -89.8907 35 -89.9620 36 -90.2076 37 -90.3312 38 -89.8924 39 -90.2408 40 -89.9584 41 -90.2523 42 -90.0935 43 -76.2714 44 -76.8288 45 -77.0281 46 -77.0293 47 -76.8033 48 -76.3986 49 -77.0319 50 -77.0379 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 30480.19276-36191.01630 29992.68146 44.00448 78.30070 -31.91344 Hartree 34870.19762-29799.16512 33894.63308 2.08564 83.34129 0.69110 E(xc) -1328.51683 -1330.14124 -1327.88320 0.24304 -0.07115 -0.30261 Local -69608.76665 61722.29105-68107.65887 -44.26385 -166.27117 20.89719 n-local 889.30882 908.74156 909.04937 -0.75667 -0.09341 3.69976 augment -22.21323 -20.79145 -24.31270 -0.28180 0.10016 1.12671 Kinetic 4570.78748 4547.04353 4503.77984 -3.31783 4.96388 5.83952 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.4533701 -18.4813134 -15.1543736 -2.2869803 0.2702876 0.0382354 in kB -3.3923867 -14.0782734 -11.5439531 -1.7421237 0.2058936 0.0291261 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-0.001018 -0.013744 0.054155 6.48814 11.63207 0.72396 0.008473 0.013827 0.001399 6.48300 5.82950 4.79299 0.001632 -0.002405 -0.004246 0.76065 11.61698 2.07893 0.004110 0.008363 0.002802 0.73352 5.80917 3.39842 -0.000470 -0.004181 0.000588 2.65685 16.59293 5.62882 -0.330318 0.689303 0.190299 6.51665 7.81089 6.12455 -0.000889 -0.002589 0.004201 6.50958 9.74798 10.17523 -0.013992 0.001047 0.005439 0.76570 7.84675 7.53162 0.001205 0.004548 -0.015181 0.77283 9.84087 8.81328 0.002327 -0.005700 0.004084 6.53684 13.62012 10.30458 -0.017716 -0.020438 -0.004133 0.80157 13.75924 8.88861 -0.018914 -0.560454 0.200830 6.52634 11.76459 6.06884 -0.012809 -0.001100 -0.007342 6.48281 5.81011 10.21385 0.004870 -0.000006 -0.002419 0.77809 11.82054 7.48006 -0.002759 0.011550 -0.012054 0.73710 5.84201 8.83144 -0.001038 -0.002118 0.004321 2.68003 7.80431 0.67628 0.001505 0.002785 0.010495 2.68551 9.74132 4.80502 -0.000584 0.008351 -0.012537 4.59608 7.81038 2.08472 -0.000336 0.004062 -0.011296 4.60426 9.73590 3.44419 0.003622 0.005522 0.009378 2.67320 13.67574 4.72795 -0.016807 -0.080028 -0.162914 4.64549 13.76910 3.40697 0.053228 -0.157019 -0.010104 2.71868 11.62506 0.75072 -0.004950 0.014472 0.009280 2.64766 5.81891 4.79174 0.000815 -0.001008 -0.003708 4.61606 11.70460 2.17922 -0.005990 -0.018849 0.006266 4.56565 5.82403 3.40161 0.005315 -0.004650 0.002932 2.67501 7.79762 6.12152 0.001957 0.002457 0.008307 2.69549 9.75197 10.18255 -0.000612 0.000661 0.003388 4.59462 7.82240 7.51589 0.000882 -0.002275 -0.005594 4.60169 9.80193 8.79789 -0.003914 0.013520 0.007982 2.71787 13.60658 10.33651 -0.007224 -0.013027 -0.010592 4.60596 13.72187 8.86741 0.028504 -0.012914 0.026527 2.69360 11.72794 6.07272 0.025465 -0.001735 0.002092 2.65291 5.81119 10.21600 0.008535 -0.005638 -0.005011 4.61014 11.78037 7.48077 0.005038 -0.001571 0.013823 4.56726 5.82917 8.82803 0.002614 -0.003804 0.001989 4.53755 16.78854 8.03108 0.166080 -0.113938 0.199553 2.42915 14.91446 5.75968 0.492495 0.336478 -0.238265 0.86743 14.93441 2.25623 0.010362 -0.013563 -0.001705 2.56617 4.51110 5.85405 0.000584 -0.003593 0.001494 0.64828 4.49808 2.34030 0.000685 -0.003274 -0.003409 2.78697 14.93499 0.50672 0.010251 -0.002784 -0.005745 0.83849 15.28647 8.45696 -0.002864 0.524878 0.074514 2.56675 4.50708 0.44472 -0.000523 -0.003390 0.002720 0.65245 4.56282 7.73576 -0.000985 0.003055 -0.005757 6.70603 14.96693 5.86413 -0.006539 0.046537 0.086424 4.73856 14.97482 2.25019 -0.043091 0.075962 0.090957 6.39556 4.52544 5.85959 0.001988 -0.002815 -0.000427 4.48348 4.51558 2.33990 0.002244 -0.001313 -0.001852 6.60565 14.95139 0.47230 -0.001279 -0.004855 -0.012954 4.56470 15.12633 8.04990 -0.011574 -0.010497 -0.016591 6.39807 4.50617 0.44276 0.001018 -0.000164 0.002110 4.48137 4.54312 7.74066 -0.000018 -0.002792 -0.004855 0.10108 15.05599 1.60896 0.000411 0.001919 0.011544 7.15530 4.44244 6.51201 0.001724 0.000843 -0.000345 1.40661 4.40822 1.68856 0.002896 -0.001626 -0.000039 2.01917 15.05021 1.16122 -0.007540 0.001437 0.005317 0.83562 15.88313 7.66452 0.100422 0.073166 -0.290956 7.15643 4.41371 1.09443 0.002680 -0.002707 -0.001453 1.41473 4.46443 7.08785 0.002308 -0.001601 0.001377 7.31477 15.74198 5.82276 -0.007607 0.021180 -0.073433 3.95085 15.09242 1.62861 -0.014452 -0.000785 -0.000576 3.32423 4.42648 6.50772 0.004116 -0.000264 -0.001510 5.24207 4.42303 1.68866 0.001358 -0.001006 -0.001359 5.84918 15.05321 1.14638 0.006695 0.009129 -0.006389 3.32544 4.41786 1.09634 0.000129 0.000436 -0.000243 5.24230 4.45350 7.08995 0.002489 -0.003765 0.000084 3.38364 19.04295 7.00530 -0.031580 0.952859 0.142390 3.48631 17.41589 6.88450 -0.362490 0.294837 0.785039 6.04976 17.24605 7.82472 0.032482 0.030774 -0.054178 2.10388 17.28848 4.29757 -0.995334 0.104230 -0.552305 4.13553 17.22635 9.51320 -0.051686 0.026489 0.070866 1.08190 16.78592 6.36632 -0.150107 -0.042300 0.196486 3.34795 20.03372 7.17871 0.020374 -0.968937 -0.164971 4.17080 16.67485 4.90756 1.080461 -1.145509 -0.436347 ----------------------------------------------------------------------------------- total drift: 0.030273 -0.015608 0.100409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7333966160 eV energy without entropy= -445.6602614255 energy(sigma->0) = -445.70901822 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.915 0.149 1.771 11 0.603 0.922 0.487 2.012 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 1.702 15 0.723 0.916 0.059 1.699 16 0.719 0.902 0.153 1.773 17 0.709 0.913 0.197 1.818 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 0.725 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 0.708 0.927 0.177 1.811 27 0.712 0.901 0.152 1.765 28 0.726 0.938 0.059 1.723 29 0.706 0.915 0.148 1.770 30 0.729 0.922 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 0.175 1.782 38 0.727 0.923 0.056 1.706 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.631 0.958 0.487 2.076 43 1.247 2.945 0.006 4.199 44 1.247 2.937 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 1.237 2.975 0.008 4.221 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.242 2.951 0.009 4.202 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 0.135 0.006 0.000 0.142 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 0.125 0.006 0.000 0.131 74 1.014 2.077 0.007 3.098 75 1.474 3.750 0.006 5.230 76 1.473 3.761 0.006 5.240 77 1.474 3.749 0.006 5.229 78 1.471 3.746 0.003 5.220 79 1.472 3.729 0.006 5.207 80 1.479 3.728 0.005 5.211 -------------------------------------------------- tot 61.81 110.40 5.08 177.29 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 822.026 User time (sec): 820.026 System time (sec): 2.000 Elapsed time (sec): 822.114 Maximum memory used (kb): 1592684. Average memory used (kb): N/A Minor page faults: 181285 Major page faults: 0 Voluntary context switches: 8728