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 11:51:10 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36 3 0.099 0.307 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.859 0.542 0.438- 51 1.65 6 2.35 27 2.37 18 2.39 6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.35 26 2.35 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 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 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.338 0.660 0.521- 76 1.60 78 1.67 43 1.69 74 1.73 80 2.02 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.37 17 0.102 0.541 0.824- 48 1.62 16 2.36 36 2.37 20 2.40 18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.351 0.540 0.434- 43 1.66 6 2.35 27 2.36 38 2.39 27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.198- 25 2.33 7 2.37 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.600 0.541 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.37 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.601 0.660 0.745- 75 1.60 77 1.60 56 1.64 74 1.72 43 0.344 0.593 0.523- 26 1.66 11 1.69 44 0.113 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.116 0.602 0.776- 63 1.00 17 1.62 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.864 0.592 0.535- 66 0.98 5 1.65 52 0.616 0.591 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 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 1.68 56 0.594 0.596 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.080 0.627 0.709- 48 1.00 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.950 0.621 0.530- 51 0.98 67 0.515 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.442 0.749 0.648- 79 1.01 74 0.453 0.687 0.643- 42 1.72 11 1.73 75 0.797 0.679 0.720- 42 1.60 76 0.294 0.679 0.384- 11 1.60 77 0.544 0.681 0.878- 42 1.60 78 0.135 0.666 0.577- 11 1.67 79 0.435 0.788 0.662- 73 1.01 80 0.570 0.694 0.483- 11 2.02 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) 0.849116690 0.307697660 0.062748450 0.849725820 0.385279240 0.444478410 0.099034400 0.307452980 0.192470630 0.099175210 0.383477680 0.317581470 0.859132350 0.542310220 0.437638130 0.102812470 0.537599140 0.305915170 0.847291660 0.459009770 0.066408730 0.845470180 0.229786030 0.442096110 0.099289710 0.458553560 0.192103940 0.095264320 0.229032750 0.313870060 0.337845730 0.659706650 0.520768340 0.849655150 0.308063280 0.564971970 0.849322840 0.384413070 0.939087210 0.099320060 0.309129160 0.694319340 0.100252220 0.387572190 0.812802890 0.851117400 0.537292960 0.949631440 0.101675370 0.541336680 0.823774080 0.851012460 0.464261880 0.560872230 0.845500770 0.229024320 0.942518670 0.100460170 0.465600780 0.690522880 0.095619470 0.230143290 0.814993990 0.349142430 0.307712280 0.062879970 0.349805520 0.384722560 0.443551300 0.599197670 0.307896550 0.192413300 0.600266170 0.383987290 0.317814300 0.351235770 0.539773210 0.433603600 0.606840890 0.540833920 0.311651100 0.353120910 0.458826020 0.068291450 0.345225250 0.229465330 0.441935050 0.601491800 0.460702320 0.198397530 0.595411790 0.229402120 0.314037900 0.348745100 0.307724270 0.564865090 0.350767810 0.384501170 0.939628810 0.599135240 0.308441700 0.693324230 0.599951560 0.386531130 0.812112280 0.352320590 0.537013060 0.951748160 0.600124330 0.540594170 0.822072830 0.351075820 0.463182310 0.561789680 0.345602220 0.229034700 0.942655030 0.601097240 0.464773100 0.690964620 0.595475700 0.229778150 0.814830230 0.601237160 0.660307510 0.744723410 0.344445270 0.592905610 0.522621500 0.112723320 0.589588590 0.209863190 0.334439750 0.177997040 0.540585400 0.084166090 0.177297990 0.215969330 0.363229100 0.589316590 0.046447090 0.115981390 0.601818960 0.775862230 0.334388170 0.177501770 0.041067090 0.084575640 0.179495830 0.714109090 0.864224910 0.592493440 0.534860010 0.615729260 0.590960530 0.210233210 0.834223290 0.178420520 0.541004780 0.584577910 0.177746360 0.215896770 0.862333680 0.589931490 0.043586900 0.593855690 0.595683360 0.742686840 0.834456070 0.177497100 0.040936430 0.584342970 0.178940090 0.714463160 0.012821620 0.593978180 0.149750540 0.933428820 0.175171400 0.601213870 0.183182130 0.173786100 0.155831870 0.262856520 0.593864610 0.106552810 0.080409440 0.627003510 0.709165080 0.933436430 0.173953420 0.101115060 0.184081040 0.175781980 0.654274960 0.950012080 0.621318300 0.530143300 0.514514550 0.594852350 0.150542870 0.433474780 0.174669970 0.600873110 0.683560820 0.174172630 0.155738830 0.763169580 0.593962580 0.105076930 0.433439100 0.174038150 0.101197890 0.683695840 0.175491540 0.654408640 0.442173470 0.749084820 0.648190420 0.452978130 0.686550210 0.643003430 0.797184760 0.679202780 0.720318580 0.294491700 0.679348190 0.383621750 0.544259280 0.680800990 0.878244330 0.135134150 0.665639620 0.576541770 0.434805800 0.788414600 0.661895770 0.569874750 0.693806950 0.483492470 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) 0.84911669 0.30769766 0.06274845 0.84972582 0.38527924 0.44447841 0.09903440 0.30745298 0.19247063 0.09917521 0.38347768 0.31758147 0.85913235 0.54231022 0.43763813 0.10281247 0.53759914 0.30591517 0.84729166 0.45900977 0.06640873 0.84547018 0.22978603 0.44209611 0.09928971 0.45855356 0.19210394 0.09526432 0.22903275 0.31387006 0.33784573 0.65970665 0.52076834 0.84965515 0.30806328 0.56497197 0.84932284 0.38441307 0.93908721 0.09932006 0.30912916 0.69431934 0.10025222 0.38757219 0.81280289 0.85111740 0.53729296 0.94963144 0.10167537 0.54133668 0.82377408 0.85101246 0.46426188 0.56087223 0.84550077 0.22902432 0.94251867 0.10046017 0.46560078 0.69052288 0.09561947 0.23014329 0.81499399 0.34914243 0.30771228 0.06287997 0.34980552 0.38472256 0.44355130 0.59919767 0.30789655 0.19241330 0.60026617 0.38398729 0.31781430 0.35123577 0.53977321 0.43360360 0.60684089 0.54083392 0.31165110 0.35312091 0.45882602 0.06829145 0.34522525 0.22946533 0.44193505 0.60149180 0.46070232 0.19839753 0.59541179 0.22940212 0.31403790 0.34874510 0.30772427 0.56486509 0.35076781 0.38450117 0.93962881 0.59913524 0.30844170 0.69332423 0.59995156 0.38653113 0.81211228 0.35232059 0.53701306 0.95174816 0.60012433 0.54059417 0.82207283 0.35107582 0.46318231 0.56178968 0.34560222 0.22903470 0.94265503 0.60109724 0.46477310 0.69096462 0.59547570 0.22977815 0.81483023 0.60123716 0.66030751 0.74472341 0.34444527 0.59290561 0.52262150 0.11272332 0.58958859 0.20986319 0.33443975 0.17799704 0.54058540 0.08416609 0.17729799 0.21596933 0.36322910 0.58931659 0.04644709 0.11598139 0.60181896 0.77586223 0.33438817 0.17750177 0.04106709 0.08457564 0.17949583 0.71410909 0.86422491 0.59249344 0.53486001 0.61572926 0.59096053 0.21023321 0.83422329 0.17842052 0.54100478 0.58457791 0.17774636 0.21589677 0.86233368 0.58993149 0.04358690 0.59385569 0.59568336 0.74268684 0.83445607 0.17749710 0.04093643 0.58434297 0.17894009 0.71446316 0.01282162 0.59397818 0.14975054 0.93342882 0.17517140 0.60121387 0.18318213 0.17378610 0.15583187 0.26285652 0.59386461 0.10655281 0.08040944 0.62700351 0.70916508 0.93343643 0.17395342 0.10111506 0.18408104 0.17578198 0.65427496 0.95001208 0.62131830 0.53014330 0.51451455 0.59485235 0.15054287 0.43347478 0.17466997 0.60087311 0.68356082 0.17417263 0.15573883 0.76316958 0.59396258 0.10507693 0.43343910 0.17403815 0.10119789 0.68369584 0.17549154 0.65440864 0.44217347 0.74908482 0.64819042 0.45297813 0.68655021 0.64300343 0.79718476 0.67920278 0.72031858 0.29449170 0.67934819 0.38362175 0.54425928 0.68080099 0.87824433 0.13513415 0.66563962 0.57654177 0.43480580 0.78841460 0.66189577 0.56987475 0.69380695 0.48349247 position of ions in cartesian coordinates (Angst): 6.50686611 7.79281248 0.68002127 6.51153393 9.75765909 4.81692809 0.75891051 7.78661566 2.08585426 0.75998955 9.71203242 3.44171296 6.58361711 13.73465709 4.74279820 0.78786224 13.61534334 3.31528224 6.49288072 11.62497324 0.71968867 6.47892254 5.81960695 4.79111049 0.76086698 11.61341917 2.08188034 0.73002001 5.80052923 3.40149145 2.58894561 16.70786256 5.64370190 6.51099238 7.80207224 6.12274813 6.50844586 9.73572229 10.17713226 0.76109955 7.82906693 7.52451921 0.76824279 9.81573080 8.80855625 6.52219775 13.60758896 10.29140282 0.77914853 13.71000103 8.92745389 6.52139358 11.75798923 6.07831818 6.47915695 5.80031573 10.21431988 0.76983633 11.79189847 7.48337599 0.73274156 5.82865499 8.83230177 2.67551336 7.79318275 0.68144658 2.68059468 9.74356050 4.80688076 4.59171166 7.79784960 2.08523296 4.59989969 9.72493890 3.44423620 2.69155483 13.67040427 4.69907495 4.65028242 13.69726802 3.37744400 2.70600085 11.62031955 0.74009220 2.64549561 5.81148484 4.78936504 4.60929181 11.66783910 2.15008562 4.56270009 5.80988397 3.40331037 2.67246858 7.79348641 6.12158985 2.68796880 9.73795353 10.18300172 4.59123326 7.81165618 7.51373494 4.59748880 9.78936470 8.80107193 2.69986791 13.60050016 10.31434226 4.59881275 13.69119607 8.90901700 2.69032912 11.73064782 6.08826083 2.64838437 5.80057862 10.21579765 4.60626826 11.77093649 7.48816324 4.56318984 5.81940738 8.83052706 4.60734048 16.72308006 8.07076122 2.63951855 15.01604606 5.66378508 0.86381007 14.93203855 2.27434195 2.56284525 4.50798863 5.85846453 0.64497316 4.49028435 2.34051578 2.78346092 14.92514982 0.50335919 0.88877699 15.24178734 8.40822071 2.56244999 4.49544533 0.44505473 0.64811159 4.54594729 7.73898588 6.62264191 15.00560736 5.79641699 4.71839489 14.96678457 2.27835196 6.39273649 4.51871377 5.86300946 4.47967898 4.50163986 2.33972943 6.60814922 14.94072290 0.47236257 4.55077554 15.08639591 8.04869038 6.39452031 4.49532705 0.44363874 4.47787861 4.53187251 7.74282303 0.09825336 15.04321018 1.62288554 7.15295839 4.43642591 6.51551102 1.40374298 4.40134153 1.68879049 2.01429580 15.04033389 1.15474051 0.61618558 15.87961629 7.68540635 7.15301671 4.40557911 1.09581020 1.41063142 4.45188958 7.09054785 7.28003757 15.73563153 5.74530078 3.94277645 15.06534959 1.63147222 3.32176059 4.42372659 6.51181812 5.23819492 4.41113086 1.68778219 5.84824481 15.04281509 1.13874601 3.32148717 4.40772499 1.09670785 5.23922959 4.44453384 7.09199658 3.38841952 18.97147197 7.02460811 3.47121671 17.38770793 6.96839535 6.10890653 17.20162545 7.80627973 2.25671935 17.20530813 4.15740865 4.17071329 17.24210203 9.51776215 1.03554650 16.85812214 6.24813306 3.33196033 19.96754584 7.17313655 4.36700720 17.57149358 5.23973361 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 2360 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 : 1696 total energy-change (2. order) : 0.2099268E+04 (-0.1159994E+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 = 23597.57814578 -Hartree energ DENC = -37780.34986739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90247940 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01753781 eigenvalues EBANDS = -527.96772449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.26792399 eV energy without entropy = 2099.25038618 energy(sigma->0) = 2099.26207806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238056E+04 (-0.2152585E+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 = 23597.57814578 -Hartree energ DENC = -37780.34986739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90247940 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01253352 eigenvalues EBANDS = -2765.99393151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.78835436 eV energy without entropy = -138.77582084 energy(sigma->0) = -138.78417652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3254614E+03 (-0.3209282E+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 = 23597.57814578 -Hartree energ DENC = -37780.34986739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90247940 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02995203 eigenvalues EBANDS = -3091.43793082 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.24977217 eV energy without entropy = -464.21982014 energy(sigma->0) = -464.23978816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1285797E+02 (-0.1281255E+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 = 23597.57814578 -Hartree energ DENC = -37780.34986739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90247940 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03033168 eigenvalues EBANDS = -3104.29552156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.10774257 eV energy without entropy = -477.07741088 energy(sigma->0) = -477.09763200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4526626E+00 (-0.4523960E+00) number of electron 325.9999790 magnetization augmentation part 12.2215023 magnetization Broyden mixing: rms(total) = 0.42716E+01 rms(broyden)= 0.42683E+01 rms(prec ) = 0.44646E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -37780.34986739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.90247940 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03036026 eigenvalues EBANDS = -3104.74815559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.56040518 eV energy without entropy = -477.53004492 energy(sigma->0) = -477.55028509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2946136E+02 (-0.1474668E+02) number of electron 325.9999819 magnetization augmentation part 9.3308398 magnetization Broyden mixing: rms(total) = 0.27133E+01 rms(broyden)= 0.27108E+01 rms(prec ) = 0.27669E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38185.55318040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.31709650 PAW double counting = 19859.25434553 -19190.35170010 entropy T*S EENTRO = 0.02338644 eigenvalues EBANDS = -2690.24901483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.09904687 eV energy without entropy = -448.12243332 energy(sigma->0) = -448.10684235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.2559710E+01 (-0.2474885E+01) number of electron 325.9999826 magnetization augmentation part 8.9879911 magnetization Broyden mixing: rms(total) = 0.12315E+01 rms(broyden)= 0.12306E+01 rms(prec ) = 0.12639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 0.9769 1.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38225.36316160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.88404496 PAW double counting = 26696.62874610 -26027.45202025 entropy T*S EENTRO = -0.07047001 eigenvalues EBANDS = -2651.62649575 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53933656 eV energy without entropy = -445.46886655 energy(sigma->0) = -445.51584656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.3225254E+00 (-0.9909731E+00) number of electron 325.9999824 magnetization augmentation part 8.9846285 magnetization Broyden mixing: rms(total) = 0.80317E+00 rms(broyden)= 0.80111E+00 rms(prec ) = 0.85560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 1.3994 1.2164 0.6139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38233.76350238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.28506072 PAW double counting = 30740.41381085 -30070.90513719 entropy T*S EENTRO = 0.00355262 eigenvalues EBANDS = -2646.35566654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.86186193 eV energy without entropy = -445.86541455 energy(sigma->0) = -445.86304614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.3491482E+00 (-0.7916934E+00) number of electron 325.9999821 magnetization augmentation part 9.5095506 magnetization Broyden mixing: rms(total) = 0.81346E+00 rms(broyden)= 0.80671E+00 rms(prec ) = 0.92366E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 2.2723 0.9413 0.9413 0.3792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38251.75965941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.75393682 PAW double counting = 32603.01485286 -31933.27907452 entropy T*S EENTRO = -0.00725538 eigenvalues EBANDS = -2629.69553406 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51271370 eV energy without entropy = -445.50545832 energy(sigma->0) = -445.51029524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.4320116E-01 (-0.1436978E+00) number of electron 325.9999824 magnetization augmentation part 9.0794538 magnetization Broyden mixing: rms(total) = 0.47997E+00 rms(broyden)= 0.47148E+00 rms(prec ) = 0.53561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1185 2.3859 1.0320 1.0320 0.8300 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38283.59090311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79731019 PAW double counting = 34691.93202969 -34022.49422288 entropy T*S EENTRO = 0.00452760 eigenvalues EBANDS = -2600.57827402 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46951255 eV energy without entropy = -445.47404015 energy(sigma->0) = -445.47102175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.4124725E+00 (-0.5178197E-01) number of electron 325.9999824 magnetization augmentation part 9.0476367 magnetization Broyden mixing: rms(total) = 0.32009E+00 rms(broyden)= 0.31992E+00 rms(prec ) = 0.36210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0672 2.3995 1.2137 0.8874 0.8874 0.6793 0.3357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.99130826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36433714 PAW double counting = 34889.69590847 -34220.25524217 entropy T*S EENTRO = -0.01977377 eigenvalues EBANDS = -2592.31098147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05704008 eV energy without entropy = -445.03726631 energy(sigma->0) = -445.05044882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.8509338E-01 (-0.6824270E-01) number of electron 325.9999824 magnetization augmentation part 9.1713067 magnetization Broyden mixing: rms(total) = 0.91193E-01 rms(broyden)= 0.86492E-01 rms(prec ) = 0.94774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 2.3865 1.3735 0.8089 0.8089 0.7737 0.3416 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.14205009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28099787 PAW double counting = 34759.87464491 -34090.29009998 entropy T*S EENTRO = -0.05053104 eigenvalues EBANDS = -2593.10492835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97194670 eV energy without entropy = -444.92141565 energy(sigma->0) = -444.95510302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1407804E-01 (-0.5183434E-02) number of electron 325.9999824 magnetization augmentation part 9.1626793 magnetization Broyden mixing: rms(total) = 0.69641E-01 rms(broyden)= 0.69610E-01 rms(prec ) = 0.76584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0477 2.4574 1.7501 0.7219 0.7219 0.8831 0.8831 0.6248 0.3389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38290.45690216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27297317 PAW double counting = 34697.20518288 -34027.60836617 entropy T*S EENTRO = -0.03791134 eigenvalues EBANDS = -2593.82102111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.98602474 eV energy without entropy = -444.94811340 energy(sigma->0) = -444.97338763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.5104576E-01 (-0.3494531E-01) number of electron 325.9999823 magnetization augmentation part 9.2774970 magnetization Broyden mixing: rms(total) = 0.30646E+00 rms(broyden)= 0.30477E+00 rms(prec ) = 0.34693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0890 2.5974 2.0176 0.9654 0.9654 0.9774 0.9774 0.5997 0.3504 0.3504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.94638537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33228752 PAW double counting = 34648.88073094 -33979.25041112 entropy T*S EENTRO = -0.06606705 eigenvalues EBANDS = -2592.44724540 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.03707050 eV energy without entropy = -444.97100344 energy(sigma->0) = -445.01504815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2312 total energy-change (2. order) : 0.5942624E-01 (-0.2845198E-01) number of electron 325.9999824 magnetization augmentation part 9.1786486 magnetization Broyden mixing: rms(total) = 0.36876E-01 rms(broyden)= 0.30076E-01 rms(prec ) = 0.33620E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1094 2.8413 2.4176 0.8256 0.8256 0.9720 0.9720 0.8152 0.7523 0.3363 0.3363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38292.80058157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47388757 PAW double counting = 34652.14061410 -33982.53144932 entropy T*S EENTRO = -0.04771114 eigenvalues EBANDS = -2591.67242389 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.97764426 eV energy without entropy = -444.92993312 energy(sigma->0) = -444.96174055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1837281E-01 (-0.2590947E-02) number of electron 325.9999824 magnetization augmentation part 9.1497491 magnetization Broyden mixing: rms(total) = 0.87184E-01 rms(broyden)= 0.86303E-01 rms(prec ) = 0.96601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 2.9252 2.4880 0.9608 0.9608 0.8501 0.8501 0.7090 0.7090 0.5198 0.3452 0.3452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38292.80784010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49826408 PAW double counting = 34583.14847569 -33913.53404620 entropy T*S EENTRO = -0.03117043 eigenvalues EBANDS = -2591.72972009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99601707 eV energy without entropy = -444.96484664 energy(sigma->0) = -444.98562692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.3548128E-02 (-0.4069039E-03) number of electron 325.9999824 magnetization augmentation part 9.1695939 magnetization Broyden mixing: rms(total) = 0.39326E-01 rms(broyden)= 0.39263E-01 rms(prec ) = 0.42984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 2.8905 2.5046 0.9496 0.9496 0.6547 0.6547 0.7887 0.7887 0.6131 0.6131 0.3392 0.3392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38292.39135429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46865871 PAW double counting = 34539.23855742 -33869.60723593 entropy T*S EENTRO = -0.04083730 eigenvalues EBANDS = -2592.12027753 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99246894 eV energy without entropy = -444.95163164 energy(sigma->0) = -444.97885651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6728104E-04 (-0.1911928E-03) number of electron 325.9999824 magnetization augmentation part 9.1773612 magnetization Broyden mixing: rms(total) = 0.21909E-01 rms(broyden)= 0.21839E-01 rms(prec ) = 0.24084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9986 2.8988 2.5235 0.7384 0.7384 0.9680 0.9680 0.7202 0.7202 0.7395 0.7395 0.5431 0.3422 0.3422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38292.26896118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45855029 PAW double counting = 34528.38418993 -33858.74809656 entropy T*S EENTRO = -0.04355655 eigenvalues EBANDS = -2592.23468213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99253622 eV energy without entropy = -444.94897967 energy(sigma->0) = -444.97801737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.8860105E-03 (-0.7311157E-04) number of electron 325.9999824 magnetization augmentation part 9.1852435 magnetization Broyden mixing: rms(total) = 0.10687E-01 rms(broyden)= 0.10429E-01 rms(prec ) = 0.12885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0601 2.5930 2.4083 1.0771 1.0771 1.2371 1.0244 1.0244 0.8314 0.8314 0.7117 0.7117 0.6310 0.3415 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38292.13005215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44822887 PAW double counting = 34512.06760061 -33842.42766043 entropy T*S EENTRO = -0.04731568 eigenvalues EBANDS = -2592.36424343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99342223 eV energy without entropy = -444.94610655 energy(sigma->0) = -444.97765034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2236303E-02 (-0.7808740E-04) number of electron 325.9999824 magnetization augmentation part 9.1827483 magnetization Broyden mixing: rms(total) = 0.52132E-02 rms(broyden)= 0.51697E-02 rms(prec ) = 0.68611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1280 3.2475 2.5228 2.1009 0.9056 0.9056 1.0101 1.0101 0.8350 0.8350 0.7878 0.7878 0.6442 0.6442 0.3416 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.99905368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45007974 PAW double counting = 34505.73049399 -33836.09335357 entropy T*S EENTRO = -0.04528083 eigenvalues EBANDS = -2592.49856417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99565853 eV energy without entropy = -444.95037770 energy(sigma->0) = -444.98056492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2763585E-02 (-0.1255888E-03) number of electron 325.9999824 magnetization augmentation part 9.1921371 magnetization Broyden mixing: rms(total) = 0.27986E-01 rms(broyden)= 0.27862E-01 rms(prec ) = 0.31502E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0894 3.0319 2.3858 2.1947 0.9888 0.9888 0.8440 0.8440 0.9823 0.9823 0.8585 0.7159 0.7159 0.7161 0.3416 0.3416 0.4976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.87716274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45417686 PAW double counting = 34486.62331815 -33816.98376617 entropy T*S EENTRO = -0.05027047 eigenvalues EBANDS = -2592.62473772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99842212 eV energy without entropy = -444.94815164 energy(sigma->0) = -444.98166529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.7909710E-04 (-0.1900707E-04) number of electron 325.9999824 magnetization augmentation part 9.1892093 magnetization Broyden mixing: rms(total) = 0.18711E-01 rms(broyden)= 0.18706E-01 rms(prec ) = 0.21068E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 3.1618 2.3978 1.3223 1.3223 1.3916 1.3916 0.8330 0.8330 1.0160 1.0160 0.8166 0.8166 0.6519 0.6181 0.6181 0.3416 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.86186043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45885874 PAW double counting = 34496.25679768 -33826.61924648 entropy T*S EENTRO = -0.04868267 eigenvalues EBANDS = -2592.64422985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99834302 eV energy without entropy = -444.94966035 energy(sigma->0) = -444.98211546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.9347804E-03 (-0.6671412E-04) number of electron 325.9999824 magnetization augmentation part 9.1840298 magnetization Broyden mixing: rms(total) = 0.44248E-02 rms(broyden)= 0.42227E-02 rms(prec ) = 0.49599E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1922 3.9827 2.6842 2.4795 1.4064 1.4064 1.0586 1.0586 0.8295 0.8295 0.8568 0.8568 0.7656 0.7656 0.3416 0.3416 0.6307 0.6307 0.5340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.68466338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46544632 PAW double counting = 34511.48369220 -33841.84851552 entropy T*S EENTRO = -0.04637359 eigenvalues EBANDS = -2592.82888382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.99927780 eV energy without entropy = -444.95290421 energy(sigma->0) = -444.98381994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.7633768E-03 (-0.1673942E-04) number of electron 325.9999824 magnetization augmentation part 9.1849305 magnetization Broyden mixing: rms(total) = 0.54467E-02 rms(broyden)= 0.54448E-02 rms(prec ) = 0.61981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2074 4.5801 2.6854 2.2940 1.4257 1.4257 1.1043 1.1043 0.8375 0.8375 0.9846 0.9846 0.6900 0.6900 0.7185 0.7185 0.5885 0.5885 0.3416 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.52268587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46297342 PAW double counting = 34511.24886713 -33841.61324380 entropy T*S EENTRO = -0.04660166 eigenvalues EBANDS = -2592.98937038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00004118 eV energy without entropy = -444.95343952 energy(sigma->0) = -444.98450729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1408545E-03 (-0.5146263E-05) number of electron 325.9999824 magnetization augmentation part 9.1840346 magnetization Broyden mixing: rms(total) = 0.24049E-02 rms(broyden)= 0.23815E-02 rms(prec ) = 0.27034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 5.7360 2.8524 2.4562 1.4938 1.4938 1.1279 1.1279 0.8502 0.8502 0.9532 0.9532 0.8139 0.8139 0.7314 0.7314 0.7631 0.3416 0.3416 0.6133 0.5700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.44245863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46245641 PAW double counting = 34510.61249230 -33840.97642248 entropy T*S EENTRO = -0.04603314 eigenvalues EBANDS = -2593.07023647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00018203 eV energy without entropy = -444.95414889 energy(sigma->0) = -444.98483765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.1766055E-03 (-0.3372697E-05) number of electron 325.9999824 magnetization augmentation part 9.1821348 magnetization Broyden mixing: rms(total) = 0.29839E-02 rms(broyden)= 0.29401E-02 rms(prec ) = 0.33083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3194 6.6372 2.6632 2.5737 1.7705 1.3567 1.3567 1.1228 1.1228 0.8416 0.8416 0.8833 0.8833 0.7543 0.7543 0.3416 0.3416 0.7670 0.7670 0.7366 0.6249 0.5671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.39067470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46567127 PAW double counting = 34515.49600684 -33845.86146887 entropy T*S EENTRO = -0.04519010 eigenvalues EBANDS = -2593.12472305 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00035864 eV energy without entropy = -444.95516854 energy(sigma->0) = -444.98529527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5509626E-04 (-0.2557846E-05) number of electron 325.9999824 magnetization augmentation part 9.1817677 magnetization Broyden mixing: rms(total) = 0.27696E-02 rms(broyden)= 0.27686E-02 rms(prec ) = 0.30723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3065 6.7137 2.5070 2.5070 1.9582 1.4442 1.4442 0.9636 0.9636 0.8419 0.8419 0.9951 0.9951 1.0044 0.7522 0.7522 0.3416 0.3416 0.7240 0.7240 0.7533 0.6046 0.5701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.36051458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46671215 PAW double counting = 34517.13566470 -33847.50158785 entropy T*S EENTRO = -0.04525951 eigenvalues EBANDS = -2593.15544864 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00041373 eV energy without entropy = -444.95515422 energy(sigma->0) = -444.98532723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1770524E-04 (-0.3742415E-06) number of electron 325.9999824 magnetization augmentation part 9.1822323 magnetization Broyden mixing: rms(total) = 0.15283E-02 rms(broyden)= 0.15255E-02 rms(prec ) = 0.16889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 7.0557 2.6851 2.3108 2.3108 1.4073 1.4073 1.1364 1.1364 1.2126 1.2126 0.8307 0.8307 0.9282 0.9282 0.7533 0.7533 0.3416 0.3416 0.7369 0.7369 0.7262 0.6162 0.5691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.31369523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46524715 PAW double counting = 34515.36609954 -33845.73130033 entropy T*S EENTRO = -0.04546334 eigenvalues EBANDS = -2593.20133920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00043144 eV energy without entropy = -444.95496809 energy(sigma->0) = -444.98527699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.4089173E-04 (-0.1191992E-05) number of electron 325.9999824 magnetization augmentation part 9.1831169 magnetization Broyden mixing: rms(total) = 0.95049E-03 rms(broyden)= 0.92642E-03 rms(prec ) = 0.10470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 7.3598 2.9212 2.4964 2.2586 1.6361 1.6361 1.0998 1.0998 1.2077 0.8328 0.8328 0.9227 0.9227 0.9637 0.9637 0.7504 0.7504 0.3416 0.3416 0.7378 0.7378 0.7253 0.6160 0.5698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.23420785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46306778 PAW double counting = 34514.06737900 -33844.43179630 entropy T*S EENTRO = -0.04583852 eigenvalues EBANDS = -2593.27909642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00047233 eV energy without entropy = -444.95463381 energy(sigma->0) = -444.98519282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1423885E-04 (-0.2174363E-06) number of electron 325.9999824 magnetization augmentation part 9.1826046 magnetization Broyden mixing: rms(total) = 0.40222E-03 rms(broyden)= 0.39421E-03 rms(prec ) = 0.45762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3844 7.6278 3.1043 2.4940 2.3942 1.5813 1.5813 1.2648 1.2648 1.1212 1.1212 0.8310 0.8310 0.9434 0.9434 0.9655 0.9655 0.7602 0.7602 0.3416 0.3416 0.7387 0.7387 0.7093 0.6174 0.5689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.21437154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46357758 PAW double counting = 34515.09898851 -33845.46381603 entropy T*S EENTRO = -0.04560699 eigenvalues EBANDS = -2593.29927809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00048657 eV energy without entropy = -444.95487958 energy(sigma->0) = -444.98528424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1433413E-04 (-0.9008021E-07) number of electron 325.9999824 magnetization augmentation part 9.1826627 magnetization Broyden mixing: rms(total) = 0.18223E-03 rms(broyden)= 0.18200E-03 rms(prec ) = 0.21264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 7.6833 3.4452 2.5294 2.5294 1.5372 1.5372 1.4826 1.4826 1.0531 1.0531 0.8319 0.8319 0.9574 0.9574 0.7546 0.7546 0.3416 0.3416 0.9554 0.9554 0.7380 0.7380 0.8324 0.7444 0.6167 0.5690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.17268678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46284766 PAW double counting = 34514.57804872 -33844.94269807 entropy T*S EENTRO = -0.04564861 eigenvalues EBANDS = -2593.34038381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00050090 eV energy without entropy = -444.95485230 energy(sigma->0) = -444.98528470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6730290E-05 (-0.4994038E-07) number of electron 325.9999824 magnetization augmentation part 9.1826627 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.57814578 -Hartree energ DENC = -38291.14687692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46229766 PAW double counting = 34514.22843025 -33844.59287206 entropy T*S EENTRO = -0.04574566 eigenvalues EBANDS = -2593.36576089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00050763 eV energy without entropy = -444.95476197 energy(sigma->0) = -444.98525908 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.944E-02 ----------------------------------------------------------------------------------------------- -.967E+02 0.545E+02 0.407E+02 0.853E-13 0.000E+00 0.171E-12 0.968E+02 -.544E+02 -.406E+02 -.256E-02 -.682E-01 -.156E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50687 7.79281 0.68002 0.001113 0.000638 -0.018210 6.51153 9.75766 4.81693 -0.002400 -0.005787 -0.002295 0.75891 7.78662 2.08585 -0.000153 -0.006870 0.021003 0.75999 9.71203 3.44171 -0.005483 0.001268 -0.001427 6.58362 13.73466 4.74280 -0.061873 -0.068245 0.018383 0.78786 13.61534 3.31528 0.033491 -0.023944 0.032240 6.49288 11.62497 0.71969 0.011556 -0.016704 -0.024717 6.47892 5.81961 4.79111 0.002766 -0.002121 0.019216 0.76087 11.61342 2.08188 -0.002892 0.018645 0.020791 0.73002 5.80053 3.40149 0.002192 -0.000363 -0.018802 2.58895 16.70786 5.64370 0.457645 -0.347788 0.044941 6.51099 7.80207 6.12275 0.000858 -0.007331 -0.015753 6.50845 9.73572 10.17713 0.007486 0.001853 0.011812 0.76110 7.82907 7.52452 0.001108 -0.010264 0.020312 0.76824 9.81573 8.80856 -0.008251 -0.018341 0.010884 6.52220 13.60759 10.29140 -0.004467 -0.043192 0.052833 0.77915 13.71000 8.92745 -0.017187 0.096444 -0.104945 6.52139 11.75799 6.07832 -0.002380 0.011512 -0.034038 6.47916 5.80032 10.21432 0.001256 0.000980 0.016557 0.76984 11.79190 7.48338 -0.003371 0.058064 0.081561 0.73274 5.82865 8.83230 0.002006 -0.000878 -0.018627 2.67551 7.79318 0.68145 0.000694 -0.004958 -0.020532 2.68059 9.74356 4.80688 0.000400 0.028126 0.004736 4.59171 7.79785 2.08523 0.001534 -0.003050 0.027533 4.59990 9.72494 3.44424 0.003912 -0.029712 0.014646 2.69155 13.67040 4.69907 0.128154 0.278750 0.087457 4.65028 13.69727 3.37744 -0.026548 -0.072199 -0.033239 2.70600 11.62032 0.74009 -0.005856 0.014322 -0.030070 2.64550 5.81148 4.78937 0.001293 0.005661 0.022023 4.60929 11.66784 2.15009 0.025368 -0.053251 -0.057580 4.56270 5.80988 3.40331 0.001168 0.005717 -0.023111 2.67247 7.79349 6.12159 0.004467 0.001532 -0.026374 2.68797 9.73795 10.18300 -0.009744 0.007697 0.017451 4.59123 7.81166 7.51373 0.001724 0.001647 0.027105 4.59749 9.78936 8.80107 0.003265 -0.000360 -0.011418 2.69987 13.60050 10.31434 -0.043824 -0.044047 0.054739 4.59881 13.69120 8.90902 -0.020437 -0.251359 0.082792 2.69033 11.73065 6.08826 -0.014497 0.121928 -0.045682 2.64838 5.80058 10.21580 0.001816 -0.000275 0.016296 4.60627 11.77094 7.48816 0.009133 -0.001972 0.070358 4.56319 5.81941 8.83053 0.002912 -0.004042 -0.019691 4.60734 16.72308 8.07076 -0.157004 0.092546 -0.077673 2.63952 15.01605 5.66379 0.375006 0.867687 -0.309635 0.86381 14.93204 2.27434 -0.037958 0.034209 -0.054336 2.56285 4.50799 5.85846 0.004987 0.006685 -0.002889 0.64497 4.49028 2.34052 0.002392 0.001504 0.002670 2.78346 14.92515 0.50336 -0.003653 0.000693 0.034872 0.88878 15.24179 8.40822 -0.030957 0.775043 -0.568412 2.56245 4.49545 0.44505 0.002368 -0.000700 -0.002803 0.64811 4.54595 7.73899 0.002280 -0.000495 0.000338 6.62264 15.00561 5.79642 0.055330 0.053482 0.015197 4.71839 14.96678 2.27835 -0.062890 0.041007 0.010181 6.39274 4.51871 5.86301 0.004126 0.000096 -0.004183 4.47968 4.50164 2.33973 0.003488 0.003357 0.003962 6.60815 14.94072 0.47236 -0.084325 0.011860 0.070628 4.55078 15.08640 8.04869 0.146238 0.309192 0.018607 6.39452 4.49533 0.44364 0.002548 0.000573 -0.003344 4.47788 4.53187 7.74282 0.003828 -0.002464 0.003634 0.09825 15.04321 1.62289 0.020234 -0.018914 0.020947 7.15296 4.43643 6.51551 -0.000278 0.001957 -0.001960 1.40374 4.40134 1.68879 -0.000571 0.001104 0.001327 2.01430 15.04033 1.15474 0.047370 -0.014308 -0.050669 0.61619 15.87962 7.68541 0.237361 -0.870074 0.661247 7.15302 4.40558 1.09581 -0.000210 -0.001010 -0.002069 1.41063 4.45189 7.09055 -0.001727 0.000304 0.001705 7.28004 15.73563 5.74530 -0.144443 -0.054818 -0.143301 3.94278 15.06535 1.63147 0.036470 -0.033871 0.082446 3.32176 4.42373 6.51182 0.001303 0.003473 -0.003588 5.23819 4.41113 1.68778 -0.000566 0.002070 0.001482 5.84824 15.04282 1.13875 0.055129 0.009943 -0.056775 3.32149 4.40772 1.09671 -0.001994 0.000976 -0.000724 5.23923 4.44453 7.09200 -0.000714 -0.001513 0.002012 3.38842 18.97147 7.02461 -0.129932 1.196601 0.363801 3.47122 17.38771 6.96840 -0.192538 -0.028422 -0.002470 6.10891 17.20163 7.80628 -0.281198 -0.084065 0.050704 2.25672 17.20531 4.15741 -0.249954 -0.131924 0.017871 4.17071 17.24210 9.51776 0.164599 -0.133431 -0.063704 1.03555 16.85812 6.24813 -0.015857 0.144915 -0.063494 3.33196 19.96755 7.17314 0.054522 -0.925100 -0.201530 4.36701 17.57149 5.23973 -0.300765 -0.895899 -0.019231 ----------------------------------------------------------------------------------- total drift: 0.053338 0.019740 0.075004 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0005076342 eV energy without entropy= -444.9547619718 energy(sigma->0) = -444.98525908 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.923 0.166 1.793 6 0.709 0.931 0.153 1.793 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.148 1.771 11 0.602 0.878 0.436 1.916 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.714 0.922 0.152 1.788 17 0.704 0.913 0.183 1.800 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.916 0.055 1.696 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.063 1.719 26 0.705 0.915 0.165 1.785 27 0.710 0.918 0.151 1.779 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 0.934 0.058 1.719 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.713 0.921 0.152 1.786 37 0.706 0.915 0.169 1.790 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.625 0.947 0.481 2.053 43 1.239 2.944 0.005 4.188 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.233 2.961 0.007 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.243 2.944 0.010 4.197 52 1.246 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.238 2.971 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.135 0.005 0.000 0.141 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.151 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.126 0.006 0.000 0.132 74 1.023 2.036 0.007 3.066 75 1.474 3.747 0.006 5.227 76 1.475 3.748 0.006 5.229 77 1.475 3.744 0.006 5.225 78 1.470 3.753 0.004 5.228 79 1.471 3.732 0.006 5.209 80 1.493 3.626 0.003 5.121 -------------------------------------------------- tot 61.79 110.25 4.98 177.02 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 830.016 User time (sec): 828.136 System time (sec): 1.880 Elapsed time (sec): 830.409 Maximum memory used (kb): 1582936. Average memory used (kb): N/A Minor page faults: 174838 Major page faults: 0 Voluntary context switches: 10140