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 13:30:40 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 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.859 0.543 0.439- 51 1.64 6 2.36 27 2.38 18 2.38 6 0.103 0.538 0.306- 44 1.67 9 2.35 5 2.36 26 2.37 7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 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 2.35 7 2.36 28 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.349 0.663 0.517- 76 1.62 43 1.69 74 1.73 80 1.77 78 1.78 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 2.36 1 2.36 15 2.36 14 0.100 0.309 0.695- 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 1.67 7 2.35 37 2.38 17 2.38 17 0.102 0.543 0.822- 48 1.62 16 2.38 36 2.39 20 2.42 18 0.851 0.464 0.560- 2 2.36 20 2.38 5 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.42 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 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 0.443- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.352 0.542 0.435- 43 1.63 6 2.37 27 2.37 38 2.40 27 0.607 0.541 0.311- 52 1.67 30 2.36 26 2.37 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.198- 25 2.33 7 2.36 27 2.36 28 2.37 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 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 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.37 36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.37 17 2.39 37 0.601 0.541 0.821- 56 1.64 36 2.37 16 2.38 40 2.38 38 0.351 0.464 0.561- 23 2.37 20 2.38 40 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.597 0.661 0.745- 77 1.60 75 1.60 56 1.66 74 1.70 43 0.354 0.596 0.516- 26 1.63 11 1.69 44 0.113 0.589 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.540- 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 1.67 48 0.114 0.604 0.779- 63 0.96 17 1.62 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 0.867 0.592 0.536- 66 0.99 5 1.64 52 0.615 0.591 0.212- 67 1.01 27 1.67 53 0.834 0.178 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 1.01 16 1.67 56 0.596 0.596 0.743- 37 1.64 42 1.66 57 0.835 0.178 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 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.092 0.625 0.707- 48 0.96 64 0.934 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 0.99 67 0.515 0.595 0.151- 52 1.01 68 0.434 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 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.751 0.650- 79 0.99 74 0.442 0.687 0.651- 42 1.70 11 1.73 75 0.794 0.680 0.720- 42 1.60 76 0.271 0.679 0.384- 11 1.62 77 0.545 0.680 0.881- 42 1.60 78 0.135 0.665 0.581- 11 1.78 79 0.435 0.789 0.661- 73 0.99 80 0.566 0.676 0.472- 11 1.77 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) 0.849327680 0.307804780 0.062604060 0.849889520 0.385261840 0.444468460 0.099247130 0.307524890 0.192569220 0.099248520 0.383568050 0.317502630 0.859396310 0.542609110 0.438507230 0.103113160 0.537739110 0.305578460 0.847344200 0.459018230 0.066432710 0.845646900 0.229859160 0.442228350 0.099321910 0.458682420 0.192343210 0.095389670 0.229099530 0.313681160 0.349053790 0.662668000 0.517218040 0.849824100 0.308098380 0.564972360 0.849380340 0.384525310 0.939153600 0.099524000 0.309287490 0.694508390 0.100329990 0.387720440 0.812983800 0.851111680 0.537247120 0.950485450 0.102293780 0.542714180 0.822198220 0.850898200 0.464361490 0.560219050 0.845655590 0.229117970 0.942603530 0.100598050 0.465792220 0.690423460 0.095803630 0.230265060 0.814881550 0.349326810 0.307816020 0.062734410 0.349860410 0.384833030 0.443430350 0.599380350 0.308024940 0.192524260 0.600473460 0.384006330 0.318011360 0.352248840 0.541843220 0.435295070 0.607213950 0.540658150 0.310786890 0.353439470 0.458946940 0.068448630 0.345323870 0.229539050 0.442058250 0.602003410 0.460652130 0.198486190 0.595583150 0.229537840 0.313914000 0.348886310 0.307806930 0.564751470 0.350952970 0.384675630 0.939820560 0.599258510 0.308554010 0.693519920 0.600078250 0.386641660 0.812154560 0.352823790 0.537041080 0.952555940 0.600611590 0.540543910 0.821411740 0.351372880 0.463705110 0.561223390 0.345789900 0.229123820 0.942745660 0.601384040 0.464827470 0.691256760 0.595634280 0.229862530 0.814644160 0.596907380 0.661299450 0.745336010 0.353967190 0.595844350 0.516416340 0.112829870 0.589391010 0.209353260 0.334605360 0.178041010 0.540481200 0.084291030 0.177352650 0.215940550 0.363365260 0.589265110 0.046447180 0.113612370 0.603695970 0.778898720 0.334538560 0.177599250 0.041070050 0.084693260 0.179661260 0.713987740 0.867166790 0.591773550 0.536393740 0.614905630 0.591262160 0.211542150 0.834371450 0.178459500 0.540896280 0.584758160 0.177872140 0.215917160 0.861654050 0.589906640 0.043551230 0.595982650 0.595778770 0.743377620 0.834591220 0.177595400 0.040931760 0.584472710 0.179025950 0.714394280 0.013059680 0.594062190 0.149808240 0.933518490 0.175230590 0.601126070 0.183306180 0.173837740 0.155829410 0.263278240 0.593926060 0.106493500 0.091948530 0.625304430 0.707187590 0.933581470 0.174007430 0.101062960 0.184229010 0.175885450 0.654237680 0.949803340 0.621470080 0.529676670 0.514972400 0.594984190 0.151306220 0.433616440 0.174698120 0.600746700 0.683694810 0.174277450 0.155752360 0.763431550 0.594173800 0.105022620 0.433556120 0.174131500 0.101196280 0.683814560 0.175545490 0.654379260 0.441668810 0.750738640 0.649693810 0.441873110 0.687350160 0.651329450 0.794144210 0.679643160 0.720085930 0.270962740 0.679098080 0.383762880 0.544674800 0.680366050 0.881202420 0.134591960 0.665114200 0.580993280 0.435125680 0.789455650 0.661177800 0.566433240 0.675705040 0.471908500 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) 0.84932768 0.30780478 0.06260406 0.84988952 0.38526184 0.44446846 0.09924713 0.30752489 0.19256922 0.09924852 0.38356805 0.31750263 0.85939631 0.54260911 0.43850723 0.10311316 0.53773911 0.30557846 0.84734420 0.45901823 0.06643271 0.84564690 0.22985916 0.44222835 0.09932191 0.45868242 0.19234321 0.09538967 0.22909953 0.31368116 0.34905379 0.66266800 0.51721804 0.84982410 0.30809838 0.56497236 0.84938034 0.38452531 0.93915360 0.09952400 0.30928749 0.69450839 0.10032999 0.38772044 0.81298380 0.85111168 0.53724712 0.95048545 0.10229378 0.54271418 0.82219822 0.85089820 0.46436149 0.56021905 0.84565559 0.22911797 0.94260353 0.10059805 0.46579222 0.69042346 0.09580363 0.23026506 0.81488155 0.34932681 0.30781602 0.06273441 0.34986041 0.38483303 0.44343035 0.59938035 0.30802494 0.19252426 0.60047346 0.38400633 0.31801136 0.35224884 0.54184322 0.43529507 0.60721395 0.54065815 0.31078689 0.35343947 0.45894694 0.06844863 0.34532387 0.22953905 0.44205825 0.60200341 0.46065213 0.19848619 0.59558315 0.22953784 0.31391400 0.34888631 0.30780693 0.56475147 0.35095297 0.38467563 0.93982056 0.59925851 0.30855401 0.69351992 0.60007825 0.38664166 0.81215456 0.35282379 0.53704108 0.95255594 0.60061159 0.54054391 0.82141174 0.35137288 0.46370511 0.56122339 0.34578990 0.22912382 0.94274566 0.60138404 0.46482747 0.69125676 0.59563428 0.22986253 0.81464416 0.59690738 0.66129945 0.74533601 0.35396719 0.59584435 0.51641634 0.11282987 0.58939101 0.20935326 0.33460536 0.17804101 0.54048120 0.08429103 0.17735265 0.21594055 0.36336526 0.58926511 0.04644718 0.11361237 0.60369597 0.77889872 0.33453856 0.17759925 0.04107005 0.08469326 0.17966126 0.71398774 0.86716679 0.59177355 0.53639374 0.61490563 0.59126216 0.21154215 0.83437145 0.17845950 0.54089628 0.58475816 0.17787214 0.21591716 0.86165405 0.58990664 0.04355123 0.59598265 0.59577877 0.74337762 0.83459122 0.17759540 0.04093176 0.58447271 0.17902595 0.71439428 0.01305968 0.59406219 0.14980824 0.93351849 0.17523059 0.60112607 0.18330618 0.17383774 0.15582941 0.26327824 0.59392606 0.10649350 0.09194853 0.62530443 0.70718759 0.93358147 0.17400743 0.10106296 0.18422901 0.17588545 0.65423768 0.94980334 0.62147008 0.52967667 0.51497240 0.59498419 0.15130622 0.43361644 0.17469812 0.60074670 0.68369481 0.17427745 0.15575236 0.76343155 0.59417380 0.10502262 0.43355612 0.17413150 0.10119628 0.68381456 0.17554549 0.65437926 0.44166881 0.75073864 0.64969381 0.44187311 0.68735016 0.65132945 0.79414421 0.67964316 0.72008593 0.27096274 0.67909808 0.38376288 0.54467480 0.68036605 0.88120242 0.13459196 0.66511420 0.58099328 0.43512568 0.78945565 0.66117780 0.56643324 0.67570504 0.47190850 position of ions in cartesian coordinates (Angst): 6.50848294 7.79552542 0.67845648 6.51278838 9.75721841 4.81682026 0.76054068 7.78843687 2.08692271 0.76055133 9.71432115 3.44085855 6.58563986 13.74222684 4.75221686 0.79016646 13.61888825 3.31163322 6.49328334 11.62518750 0.71994855 6.48027676 5.82145906 4.79254361 0.76111373 11.61668271 2.08447338 0.73098058 5.80222052 3.39944429 2.67483410 16.78286230 5.60522638 6.51228706 7.80296119 6.12275236 6.50888648 9.73856491 10.17785174 0.76266236 7.83307683 7.52656799 0.76883875 9.81948541 8.81051682 6.52215392 13.60642801 10.30065795 0.78388747 13.74488787 8.91037588 6.52051800 11.76051197 6.07123950 6.48034335 5.80268753 10.21523953 0.77089292 11.79674692 7.48229855 0.73415280 5.83173896 8.83108323 2.67692628 7.79581009 0.67986911 2.68101531 9.74635828 4.80556999 4.59311156 7.80110124 2.08643546 4.60148817 9.72542111 3.44637179 2.69931809 13.72282976 4.71740585 4.65314122 13.69281644 3.36807833 2.70844200 11.62338199 0.74179560 2.64625135 5.81335189 4.79070019 4.61321233 11.66656797 2.15104645 4.56401324 5.81332124 3.40196764 2.67355068 7.79557987 6.12035852 2.68938770 9.74237194 10.18507976 4.59217789 7.81450057 7.51585569 4.59845964 9.79216401 8.80153013 2.70372399 13.60120980 10.32309639 4.60254668 13.68992317 8.90185259 2.69260552 11.74388836 6.08212380 2.64982258 5.80283569 10.21677983 4.60846604 11.77231347 7.49132923 4.56440505 5.82154441 8.82851057 4.57416094 16.74820213 8.07740013 2.71248597 15.09047318 5.59653814 0.86462658 14.92703460 2.26881571 2.56411433 4.50910223 5.85733529 0.64593059 4.49166868 2.34020388 2.78450432 14.92384603 0.50336017 0.87062295 15.28932488 8.44112794 2.56360244 4.49791413 0.44508681 0.64901292 4.55013700 7.73767078 6.64518583 14.98737528 5.81303842 4.71208333 14.97442372 2.29253728 6.39387186 4.51970099 5.86183362 4.48106026 4.50482539 2.33995040 6.60294115 14.94009355 0.47197600 4.56707465 15.08881228 8.05617655 6.39555598 4.49781662 0.44358813 4.47887282 4.53404701 7.74207655 0.10007763 15.04533784 1.62351085 7.15364554 4.43792497 6.51455951 1.40469359 4.40264937 1.68876383 2.01752748 15.04189018 1.15409775 0.70461078 15.83658506 7.66397578 7.15412816 4.40694697 1.09524557 1.41176533 4.45451008 7.09014384 7.27843797 15.73947554 5.74024379 3.94628500 15.06868859 1.63974485 3.32284614 4.42443953 6.51044818 5.23922170 4.41378555 1.68792882 5.85025231 15.04816449 1.13815744 3.32238390 4.41008920 1.09669040 5.24013935 4.44590019 7.09167818 3.38455226 19.01335694 7.04090074 3.38611783 17.40796762 7.05862660 6.08560650 17.21277860 7.80375845 2.07641457 17.19897379 4.15893811 4.17389746 17.23108666 9.54981974 1.03139165 16.84481525 6.29637523 3.33441160 19.99391168 7.16535572 4.34063456 17.11304098 5.11419511 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 2362 Maximum index for augmentation-charges 4216 (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) : 0.2100620E+04 (-0.1160285E+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 = 23834.22955067 -Hartree energ DENC = -38012.13992626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02331476 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00244948 eigenvalues EBANDS = -531.58284486 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.61989667 eV energy without entropy = 2100.61744720 energy(sigma->0) = 2100.61908018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2241534E+04 (-0.2152695E+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 = 23834.22955067 -Hartree energ DENC = -38012.13992626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02331476 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01722302 eigenvalues EBANDS = -2773.13207570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.91456061 eV energy without entropy = -140.93178364 energy(sigma->0) = -140.92030162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3253835E+03 (-0.3220383E+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 = 23834.22955067 -Hartree energ DENC = -38012.13992626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02331476 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02333802 eigenvalues EBANDS = -3098.47502067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.29806663 eV energy without entropy = -466.27472861 energy(sigma->0) = -466.29028729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1241305E+02 (-0.1236222E+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 = 23834.22955067 -Hartree energ DENC = -38012.13992626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02331476 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02588536 eigenvalues EBANDS = -3110.88552785 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.71112115 eV energy without entropy = -478.68523579 energy(sigma->0) = -478.70249270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4725879E+00 (-0.4723528E+00) number of electron 325.9999974 magnetization augmentation part 12.2201174 magnetization Broyden mixing: rms(total) = 0.42685E+01 rms(broyden)= 0.42651E+01 rms(prec ) = 0.44563E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38012.13992626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02331476 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02596464 eigenvalues EBANDS = -3111.35803650 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.18370908 eV energy without entropy = -479.15774444 energy(sigma->0) = -479.17505420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3162052E+02 (-0.1448739E+02) number of electron 325.9999962 magnetization augmentation part 9.4079542 magnetization Broyden mixing: rms(total) = 0.26967E+01 rms(broyden)= 0.26947E+01 rms(prec ) = 0.27537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9064 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38418.41422354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35062271 PAW double counting = 19865.53373927 -19196.56464587 entropy T*S EENTRO = 0.02011927 eigenvalues EBANDS = -2693.60022830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.56319158 eV energy without entropy = -447.58331085 energy(sigma->0) = -447.56989801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2629794E+00 (-0.4260238E+01) number of electron 325.9999971 magnetization augmentation part 9.1143241 magnetization Broyden mixing: rms(total) = 0.13469E+01 rms(broyden)= 0.13450E+01 rms(prec ) = 0.14148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9986 1.1945 0.8027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38467.66589109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25388389 PAW double counting = 26781.20722449 -26112.15774757 entropy T*S EENTRO = -0.01373918 eigenvalues EBANDS = -2648.56132639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.82617098 eV energy without entropy = -447.81243180 energy(sigma->0) = -447.82159125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.8549715E+00 (-0.7936245E+00) number of electron 325.9999961 magnetization augmentation part 8.9985685 magnetization Broyden mixing: rms(total) = 0.99492E+00 rms(broyden)= 0.99219E+00 rms(prec ) = 0.10725E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 1.2827 1.2827 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38475.81019999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.87425571 PAW double counting = 30684.24438628 -30014.85741058 entropy T*S EENTRO = 0.00536736 eigenvalues EBANDS = -2642.53902314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.97119949 eV energy without entropy = -446.97656685 energy(sigma->0) = -446.97298861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9940533E+00 (-0.9631893E+00) number of electron 325.9999974 magnetization augmentation part 9.4250582 magnetization Broyden mixing: rms(total) = 0.56276E+00 rms(broyden)= 0.55800E+00 rms(prec ) = 0.65050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1421 2.2292 0.9626 0.9626 0.4139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38490.75316251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.13245021 PAW double counting = 32687.92382601 -32018.34189497 entropy T*S EENTRO = -0.00285194 eigenvalues EBANDS = -2628.04693787 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97714619 eV energy without entropy = -445.97429425 energy(sigma->0) = -445.97619554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1996792E+00 (-0.9190530E-01) number of electron 325.9999959 magnetization augmentation part 9.0699985 magnetization Broyden mixing: rms(total) = 0.64724E+00 rms(broyden)= 0.64248E+00 rms(prec ) = 0.72982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 2.2684 1.0336 1.0336 0.6600 0.3367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38521.63605220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24155921 PAW double counting = 34806.30712654 -34136.97621193 entropy T*S EENTRO = 0.01804791 eigenvalues EBANDS = -2600.24271977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.17682536 eV energy without entropy = -446.19487326 energy(sigma->0) = -446.18284133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6344761E+00 (-0.1499617E+00) number of electron 325.9999965 magnetization augmentation part 9.1511288 magnetization Broyden mixing: rms(total) = 0.18391E+00 rms(broyden)= 0.18258E+00 rms(prec ) = 0.20466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0691 2.2873 1.2958 0.8511 0.8132 0.8132 0.3542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.19579655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47304471 PAW double counting = 34812.18188596 -34142.75895872 entropy T*S EENTRO = -0.05768106 eigenvalues EBANDS = -2595.29626845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54234923 eV energy without entropy = -445.48466817 energy(sigma->0) = -445.52312221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2891948E-01 (-0.4566120E-01) number of electron 325.9999968 magnetization augmentation part 9.2583107 magnetization Broyden mixing: rms(total) = 0.19164E+00 rms(broyden)= 0.18942E+00 rms(prec ) = 0.21464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 2.3050 1.3174 0.8923 0.8923 0.6400 0.6400 0.3626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38525.13876963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50216357 PAW double counting = 34693.08363650 -34023.54835170 entropy T*S EENTRO = -0.07736878 eigenvalues EBANDS = -2596.50400354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57126871 eV energy without entropy = -445.49389992 energy(sigma->0) = -445.54547911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4693793E-02 (-0.3503793E-01) number of electron 325.9999964 magnetization augmentation part 9.1649553 magnetization Broyden mixing: rms(total) = 0.16109E+00 rms(broyden)= 0.15964E+00 rms(prec ) = 0.18132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1153 2.2439 2.2439 0.9387 0.9387 0.9676 0.6111 0.6111 0.3669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.13511768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62662117 PAW double counting = 34691.48773445 -34021.97920469 entropy T*S EENTRO = -0.05597841 eigenvalues EBANDS = -2595.63144221 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57596250 eV energy without entropy = -445.51998409 energy(sigma->0) = -445.55730303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.4583631E-01 (-0.7561076E-01) number of electron 325.9999971 magnetization augmentation part 9.3146389 magnetization Broyden mixing: rms(total) = 0.32159E+00 rms(broyden)= 0.31959E+00 rms(prec ) = 0.36911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1379 2.5598 2.4467 1.0048 1.0048 0.9030 0.9030 0.6014 0.4087 0.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.21286037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57428793 PAW double counting = 34511.37556615 -33841.79677017 entropy T*S EENTRO = -0.05793186 eigenvalues EBANDS = -2595.61551537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62179881 eV energy without entropy = -445.56386695 energy(sigma->0) = -445.60248819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.6049477E-01 (-0.3631255E-01) number of electron 325.9999966 magnetization augmentation part 9.2122762 magnetization Broyden mixing: rms(total) = 0.37565E-01 rms(broyden)= 0.30004E-01 rms(prec ) = 0.34581E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0970 2.7480 2.3381 1.1472 0.8256 0.8256 0.8304 0.8304 0.6615 0.3817 0.3817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.72553217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72745048 PAW double counting = 34494.54828525 -33824.97933944 entropy T*S EENTRO = -0.07326978 eigenvalues EBANDS = -2595.17032325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56130404 eV energy without entropy = -445.48803425 energy(sigma->0) = -445.53688077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1004262E-01 (-0.7437048E-03) number of electron 325.9999966 magnetization augmentation part 9.2126912 magnetization Broyden mixing: rms(total) = 0.30122E-01 rms(broyden)= 0.29818E-01 rms(prec ) = 0.33703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 2.9344 2.4190 0.9692 0.9692 0.9854 0.8925 0.8925 0.6810 0.6810 0.3892 0.3892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38527.33667513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75918954 PAW double counting = 34499.31711303 -33829.74369344 entropy T*S EENTRO = -0.07404102 eigenvalues EBANDS = -2594.60466451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57134666 eV energy without entropy = -445.49730563 energy(sigma->0) = -445.54666632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1924532E-02 (-0.7160882E-03) number of electron 325.9999967 magnetization augmentation part 9.2291402 magnetization Broyden mixing: rms(total) = 0.30915E-01 rms(broyden)= 0.30674E-01 rms(prec ) = 0.36376E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0978 2.7044 2.3271 1.1546 1.1546 1.1060 0.9081 0.9081 0.8264 0.6531 0.6531 0.3893 0.3893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38527.38684097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76235649 PAW double counting = 34477.71929698 -33808.13228604 entropy T*S EENTRO = -0.07803548 eigenvalues EBANDS = -2594.56918706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57327119 eV energy without entropy = -445.49523571 energy(sigma->0) = -445.54725936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1290827E-02 (-0.1298438E-03) number of electron 325.9999967 magnetization augmentation part 9.2259087 magnetization Broyden mixing: rms(total) = 0.23965E-01 rms(broyden)= 0.23963E-01 rms(prec ) = 0.27912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1625 2.7064 2.4249 2.4249 0.9414 0.9414 0.9796 0.9796 0.8902 0.7208 0.7208 0.6028 0.3899 0.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38527.58412170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78095814 PAW double counting = 34493.66323449 -33824.08292633 entropy T*S EENTRO = -0.07782326 eigenvalues EBANDS = -2594.38530823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57456202 eV energy without entropy = -445.49673876 energy(sigma->0) = -445.54862093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2050108E-02 (-0.8276908E-04) number of electron 325.9999967 magnetization augmentation part 9.2202077 magnetization Broyden mixing: rms(total) = 0.15357E-01 rms(broyden)= 0.15333E-01 rms(prec ) = 0.17657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 2.8954 2.4435 2.4435 1.0777 1.0777 1.0134 1.0134 0.8541 0.8541 0.7046 0.6475 0.6475 0.3895 0.3895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38527.63926940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79711563 PAW double counting = 34500.25211651 -33830.68024491 entropy T*S EENTRO = -0.07717384 eigenvalues EBANDS = -2594.34058098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57661212 eV energy without entropy = -445.49943828 energy(sigma->0) = -445.55088751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1680708E-02 (-0.2555006E-03) number of electron 325.9999966 magnetization augmentation part 9.2125276 magnetization Broyden mixing: rms(total) = 0.16460E-01 rms(broyden)= 0.16244E-01 rms(prec ) = 0.18630E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 3.3905 2.4946 2.1459 1.0157 1.0157 1.2121 1.2121 0.9507 0.9507 0.7433 0.7433 0.3897 0.3897 0.6282 0.6282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38527.34159618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79007199 PAW double counting = 34490.91953379 -33821.34751380 entropy T*S EENTRO = -0.07484462 eigenvalues EBANDS = -2594.63536889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57829283 eV energy without entropy = -445.50344821 energy(sigma->0) = -445.55334463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.9792620E-03 (-0.8897803E-04) number of electron 325.9999966 magnetization augmentation part 9.2193334 magnetization Broyden mixing: rms(total) = 0.36591E-02 rms(broyden)= 0.35117E-02 rms(prec ) = 0.42764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 3.9866 2.6600 2.4367 1.0755 1.0755 1.1344 1.0910 1.0910 0.9597 0.9597 0.7412 0.7412 0.3897 0.3897 0.6184 0.6184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38527.13119696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78083852 PAW double counting = 34477.87625720 -33808.29794328 entropy T*S EENTRO = -0.07624016 eigenvalues EBANDS = -2594.84241230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57927209 eV energy without entropy = -445.50303193 energy(sigma->0) = -445.55385871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.9101312E-03 (-0.3310162E-04) number of electron 325.9999966 magnetization augmentation part 9.2203665 magnetization Broyden mixing: rms(total) = 0.44493E-02 rms(broyden)= 0.44395E-02 rms(prec ) = 0.50443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 4.9606 2.9404 2.3348 1.5317 0.9971 0.9971 0.9942 0.9942 1.1078 0.9942 0.9942 0.7778 0.7778 0.3897 0.3897 0.6220 0.6220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38527.05834802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78189378 PAW double counting = 34482.38301647 -33812.80346459 entropy T*S EENTRO = -0.07635133 eigenvalues EBANDS = -2594.91835341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58018223 eV energy without entropy = -445.50383089 energy(sigma->0) = -445.55473178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.5237229E-03 (-0.1112510E-04) number of electron 325.9999967 magnetization augmentation part 9.2205588 magnetization Broyden mixing: rms(total) = 0.65966E-02 rms(broyden)= 0.65904E-02 rms(prec ) = 0.75885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 6.3462 2.8403 2.4767 2.1744 1.0084 1.0084 0.9985 0.9985 1.1097 0.8965 0.8965 0.9557 0.3897 0.3897 0.7208 0.7208 0.6087 0.6087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.98968443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78062652 PAW double counting = 34485.41376583 -33815.83608981 entropy T*S EENTRO = -0.07653440 eigenvalues EBANDS = -2594.98421455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58070595 eV energy without entropy = -445.50417155 energy(sigma->0) = -445.55519448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.1495133E-03 (-0.9935390E-05) number of electron 325.9999966 magnetization augmentation part 9.2185301 magnetization Broyden mixing: rms(total) = 0.10856E-02 rms(broyden)= 0.93831E-03 rms(prec ) = 0.10544E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 6.5426 2.9182 2.4081 1.9837 1.3314 0.9955 0.9955 0.9980 0.9980 0.8547 0.8547 0.9083 0.9083 0.7583 0.7583 0.3897 0.3897 0.6161 0.6161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.95116120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78214292 PAW double counting = 34486.59978324 -33817.02236804 entropy T*S EENTRO = -0.07599457 eigenvalues EBANDS = -2595.02468270 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58085546 eV energy without entropy = -445.50486089 energy(sigma->0) = -445.55552394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.5681750E-04 (-0.9533455E-06) number of electron 325.9999966 magnetization augmentation part 9.2186284 magnetization Broyden mixing: rms(total) = 0.63603E-03 rms(broyden)= 0.63498E-03 rms(prec ) = 0.71499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 7.0259 2.8965 2.4830 2.4830 1.3676 1.3676 0.9865 0.9865 1.0129 1.0129 0.9575 0.9575 0.9493 0.3897 0.3897 0.7665 0.7665 0.7706 0.6121 0.6121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.94711118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78240767 PAW double counting = 34487.40234944 -33817.82522415 entropy T*S EENTRO = -0.07606206 eigenvalues EBANDS = -2595.02869688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58091228 eV energy without entropy = -445.50485022 energy(sigma->0) = -445.55555826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1013215E-03 (-0.1504648E-05) number of electron 325.9999966 magnetization augmentation part 9.2180840 magnetization Broyden mixing: rms(total) = 0.13247E-02 rms(broyden)= 0.13175E-02 rms(prec ) = 0.15197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 7.3053 3.0588 2.5042 2.5042 1.4024 1.4024 0.9806 0.9806 1.0236 1.0236 0.9666 0.9666 0.3897 0.3897 0.8883 0.8883 0.7625 0.7625 0.7669 0.6122 0.6122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.90924975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78246067 PAW double counting = 34487.80428840 -33818.22678825 entropy T*S EENTRO = -0.07595046 eigenvalues EBANDS = -2595.06719911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58101360 eV energy without entropy = -445.50506314 energy(sigma->0) = -445.55569678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2009531E-04 (-0.3103900E-06) number of electron 325.9999966 magnetization augmentation part 9.2182991 magnetization Broyden mixing: rms(total) = 0.52517E-03 rms(broyden)= 0.52305E-03 rms(prec ) = 0.59530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 7.3846 3.0247 2.5277 2.5277 1.4113 1.4113 1.2226 1.2226 0.9912 0.9912 0.9707 0.9707 0.9069 0.9069 0.3897 0.3897 0.8837 0.7427 0.7427 0.6880 0.6139 0.6139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.88700660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78156780 PAW double counting = 34487.73443488 -33818.15673645 entropy T*S EENTRO = -0.07601851 eigenvalues EBANDS = -2595.08869970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58103370 eV energy without entropy = -445.50501519 energy(sigma->0) = -445.55569419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1460106E-04 (-0.1955859E-06) number of electron 325.9999966 magnetization augmentation part 9.2185641 magnetization Broyden mixing: rms(total) = 0.24660E-03 rms(broyden)= 0.23757E-03 rms(prec ) = 0.27856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4635 7.6174 3.5841 2.4767 2.4767 1.6336 0.9881 0.9881 1.1867 1.1867 1.3237 1.3237 0.9736 0.9736 0.9154 0.9154 0.3897 0.3897 0.7717 0.7717 0.7749 0.7749 0.6126 0.6126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.86575815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78078344 PAW double counting = 34487.20059866 -33817.62271683 entropy T*S EENTRO = -0.07607129 eigenvalues EBANDS = -2595.10930900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58104830 eV energy without entropy = -445.50497700 energy(sigma->0) = -445.55569120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1889779E-04 (-0.1379335E-06) number of electron 325.9999966 magnetization augmentation part 9.2184395 magnetization Broyden mixing: rms(total) = 0.25125E-03 rms(broyden)= 0.24987E-03 rms(prec ) = 0.29132E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4832 7.7085 3.6622 2.4740 2.4740 2.4246 1.2062 1.2062 0.9934 0.9934 1.2084 1.2084 1.0920 0.9581 0.9581 0.9253 0.9253 0.3897 0.3897 0.8839 0.7630 0.7630 0.7654 0.6123 0.6123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.85145334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78089024 PAW double counting = 34487.32542290 -33817.74764669 entropy T*S EENTRO = -0.07603629 eigenvalues EBANDS = -2595.12366890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58106719 eV energy without entropy = -445.50503091 energy(sigma->0) = -445.55572176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7208924E-05 (-0.5126904E-07) number of electron 325.9999966 magnetization augmentation part 9.2184395 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23834.22955067 -Hartree energ DENC = -38526.84182422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78086338 PAW double counting = 34487.17655522 -33817.59868201 entropy T*S EENTRO = -0.07605928 eigenvalues EBANDS = -2595.13335238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58107440 eV energy without entropy = -445.50501513 energy(sigma->0) = -445.55572131 -------------------------------------------------------------------------------------------------------- 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 -89.8697 2 -89.8839 3 -89.8678 4 -89.8658 5 -90.0147 6 -90.0284 7 -89.7452 8 -90.2202 9 -89.7562 10 -90.2131 11 -90.1679 12 -89.8446 13 -89.8761 14 -89.8683 15 -89.9522 16 -90.0855 17 -90.1021 18 -89.8522 19 -90.2047 20 -89.9009 21 -90.2189 22 -89.8712 23 -89.9061 24 -89.8716 25 -89.8560 26 -90.0058 27 -90.0479 28 -89.7421 29 -90.2240 30 -89.7601 31 -90.2160 32 -89.8510 33 -89.8870 34 -89.8530 35 -89.9186 36 -90.0650 37 -90.1932 38 -89.8762 39 -90.2057 40 -89.9031 41 -90.2157 42 -90.2759 43 -76.1253 44 -76.7981 45 -76.9977 46 -76.9972 47 -76.7334 48 -76.3469 49 -76.9986 50 -77.0030 51 -76.4092 52 -76.7725 53 -76.9903 54 -76.9960 55 -76.7990 56 -76.5641 57 -76.9981 58 -76.9921 59 -40.0272 60 -40.3054 61 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-.922E+01 -.704E-03 -.113E-02 -.192E-03 0.183E+02 -.833E+03 -.335E+02 -.207E+02 0.878E+03 0.395E+02 0.248E+01 -.451E+02 -.617E+01 -.881E-04 0.882E-03 0.446E-04 -.230E+03 -.757E+03 0.246E+03 0.260E+03 0.765E+03 -.255E+03 -.302E+02 -.795E+01 0.928E+01 -.141E-03 -.133E-02 -.675E-03 ----------------------------------------------------------------------------------------------- -.791E+02 0.618E+02 0.409E+02 0.000E+00 -.205E-11 -.341E-12 0.792E+02 -.618E+02 -.408E+02 -.479E-03 -.157E-01 -.214E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50848 7.79553 0.67846 0.000776 -0.000987 0.003057 6.51279 9.75722 4.81682 0.001359 -0.002165 -0.015517 0.76054 7.78844 2.08692 0.000944 -0.002698 0.000945 0.76055 9.71432 3.44086 -0.002185 -0.007235 0.022513 6.58564 13.74223 4.75222 -0.077939 -0.160487 -0.020533 0.79017 13.61889 3.31163 0.093166 0.030566 0.070845 6.49328 11.62519 0.71995 0.055366 -0.038030 -0.010336 6.48028 5.82146 4.79254 0.001583 -0.001189 -0.007189 0.76111 11.61668 2.08447 0.015447 -0.010742 0.027212 0.73098 5.80222 3.39944 0.003093 -0.000095 0.006019 2.67483 16.78286 5.60523 0.039546 -0.585743 0.218702 6.51229 7.80296 6.12275 0.000689 -0.002276 0.002739 6.50889 9.73856 10.17785 0.011874 -0.021953 -0.017298 0.76266 7.83308 7.52657 0.002029 -0.011085 -0.004480 0.76884 9.81949 8.81052 -0.003410 0.010010 0.025157 6.52215 13.60643 10.30066 0.080184 -0.003855 0.008729 0.78389 13.74489 8.91038 0.006985 -0.042640 -0.066509 6.52052 11.76051 6.07124 0.005656 -0.013621 0.010802 6.48034 5.80269 10.21524 0.000764 0.000722 -0.005530 0.77089 11.79675 7.48230 0.007634 0.160817 0.085040 0.73415 5.83174 8.83108 -0.001975 -0.003771 0.006099 2.67693 7.79581 0.67987 0.000885 -0.001552 0.001292 2.68102 9.74636 4.80557 -0.000110 0.078987 0.003083 4.59311 7.80110 2.08644 0.002503 -0.008336 0.001381 4.60149 9.72542 3.44637 -0.001364 -0.034646 0.024187 2.69932 13.72283 4.71741 0.133969 0.129533 0.066078 4.65314 13.69282 3.36808 -0.053329 0.006032 0.030761 2.70844 11.62338 0.74180 -0.029271 -0.029128 -0.011614 2.64625 5.81335 4.79070 0.001125 0.007514 -0.010229 4.61321 11.66657 2.15105 0.009256 -0.057908 -0.070618 4.56401 5.81332 3.40197 -0.001736 0.002530 -0.001122 2.67355 7.79558 6.12036 0.006448 0.018905 -0.002244 2.68939 9.74237 10.18508 -0.012460 -0.002434 -0.015415 4.59218 7.81450 7.51586 0.000874 0.001193 0.005065 4.59846 9.79216 8.80153 0.002319 -0.006674 0.014767 2.70372 13.60121 10.32310 -0.062420 -0.024470 -0.001258 4.60255 13.68992 8.90185 -0.029007 0.086426 -0.100914 2.69261 11.74389 6.08212 -0.024980 0.211667 -0.046658 2.64982 5.80284 10.21678 0.002025 0.002081 -0.005749 4.60847 11.77231 7.49133 -0.013626 -0.035496 0.005930 4.56441 5.82154 8.82851 0.001413 -0.000053 0.005257 4.57416 16.74820 8.07740 -0.248644 0.087409 0.012442 2.71249 15.09047 5.59654 -0.013427 -0.098539 0.013444 0.86463 14.92703 2.26882 0.002939 0.033522 -0.041630 2.56411 4.50910 5.85734 -0.000093 0.007637 0.001412 0.64593 4.49167 2.34020 0.000586 0.002555 0.001101 2.78450 14.92385 0.50336 0.047945 0.013653 0.034605 0.87062 15.28932 8.44113 0.208280 -0.644415 0.882523 2.56360 4.49791 0.44509 -0.000534 0.001718 -0.000797 0.64901 4.55014 7.73767 -0.000866 0.001244 0.000878 6.64519 14.98738 5.81304 0.097517 0.042868 0.063618 4.71208 14.97442 2.29254 0.058191 0.004053 -0.051595 6.39387 4.51970 5.86183 -0.000025 -0.003098 -0.000328 4.48106 4.50483 2.33995 -0.000680 0.003043 0.000740 6.60294 14.94009 0.47198 -0.018648 0.004474 0.042823 4.56707 15.08881 8.05618 0.105453 0.248025 0.107594 6.39556 4.49782 0.44359 0.000128 0.003149 -0.003398 4.47887 4.53405 7.74208 0.000228 -0.001712 0.001052 0.10008 15.04534 1.62351 -0.040684 0.011602 -0.041898 7.15365 4.43792 6.51456 0.004079 -0.004546 0.002432 1.40469 4.40265 1.68876 0.002501 -0.004931 -0.003190 2.01753 15.04189 1.15410 0.005603 0.011817 -0.001218 0.70461 15.83659 7.66398 -0.030456 0.570637 -0.923693 7.15413 4.40695 1.09525 0.002272 -0.005373 0.001246 1.41177 4.45451 7.09014 0.002440 -0.004598 -0.003357 7.27844 15.73948 5.74024 -0.012656 0.137295 -0.030680 3.94628 15.06869 1.63974 -0.035338 0.014785 0.029347 3.32285 4.42444 6.51045 0.005949 -0.002252 0.002152 5.23922 4.41379 1.68793 0.002955 -0.002748 -0.001734 5.85025 15.04816 1.13816 -0.041189 0.049919 0.023272 3.32238 4.41009 1.09669 0.002905 -0.004785 0.003477 5.24014 4.44590 7.09168 0.003538 -0.007014 -0.003030 3.38455 19.01336 7.04090 -0.106035 0.411910 0.320784 3.38612 17.40797 7.05863 -0.017903 0.197637 -0.147993 6.08561 17.21278 7.80376 -0.484727 -0.109095 0.048726 2.07641 17.19897 4.15894 0.193525 0.292408 0.215246 4.17390 17.23109 9.54982 0.250946 -0.189092 0.074317 1.03139 16.84482 6.29638 0.640412 -0.100867 -0.349237 3.33441 19.99391 7.16536 0.048988 -0.204221 -0.148716 4.34063 17.11304 5.11420 -0.809571 -0.401789 -0.363186 ----------------------------------------------------------------------------------- total drift: 0.055577 0.028689 0.081493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5810744035 eV energy without entropy= -445.5050151264 energy(sigma->0) = -445.55572131 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.705 0.923 0.172 1.800 6 0.712 0.923 0.154 1.789 7 0.727 0.940 0.060 1.727 8 0.707 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.149 1.771 11 0.592 0.868 0.435 1.894 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.716 0.915 0.153 1.785 17 0.706 0.906 0.182 1.794 18 0.727 0.919 0.055 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.910 0.054 1.690 21 0.706 0.914 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.924 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.704 0.914 0.179 1.797 27 0.714 0.912 0.153 1.779 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.935 0.059 1.722 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 0.924 0.061 1.708 36 0.715 0.916 0.155 1.786 37 0.706 0.911 0.173 1.790 38 0.726 0.914 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.625 0.940 0.473 2.038 43 1.238 2.959 0.005 4.202 44 1.247 2.939 0.009 4.196 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.238 2.974 0.008 4.220 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.946 0.010 4.200 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.963 0.005 4.206 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 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 0.136 0.006 0.000 0.142 63 0.145 0.007 0.000 0.152 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.142 0.006 0.000 0.148 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.137 74 1.016 2.056 0.006 3.079 75 1.475 3.743 0.006 5.223 76 1.474 3.747 0.005 5.227 77 1.475 3.746 0.006 5.227 78 1.471 3.732 0.003 5.206 79 1.471 3.739 0.006 5.217 80 1.482 3.691 0.004 5.177 -------------------------------------------------- tot 61.80 110.28 5.00 177.09 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 821.850 User time (sec): 819.594 System time (sec): 2.256 Elapsed time (sec): 822.082 Maximum memory used (kb): 1604236. Average memory used (kb): N/A Minor page faults: 179316 Major page faults: 0 Voluntary context switches: 10077