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 2.35 18 2.36 3 0.099 0.308 0.192- 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 2.35 23 2.36 5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.39 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.344 0.660 0.519- 76 1.61 43 1.71 78 1.72 74 1.73 80 1.82 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.103 0.542 0.822- 48 1.62 16 2.38 36 2.39 20 2.40 18 0.851 0.464 0.560- 2 2.36 20 2.38 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 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.40 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 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.350 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38 27 0.607 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 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 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 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 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39 37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39 38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.38 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 2.38 35 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.338 0.592 0.524- 26 1.64 11 1.71 44 0.113 0.590 0.209- 59 1.01 6 1.68 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 0.047- 62 1.02 36 1.67 48 0.112 0.603 0.779- 63 0.99 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 0.869 0.592 0.537- 66 0.99 5 1.64 52 0.616 0.591 0.210- 67 1.01 27 1.68 53 0.834 0.179 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 0.043- 70 1.02 16 1.67 56 0.595 0.596 0.743- 37 1.63 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 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 1.02 63 0.094 0.627 0.707- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.952 0.621 0.533- 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 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.750 0.647- 79 1.02 74 0.449 0.688 0.645- 42 1.70 11 1.73 75 0.794 0.680 0.721- 42 1.60 76 0.277 0.681 0.387- 11 1.61 77 0.542 0.681 0.879- 42 1.60 78 0.137 0.664 0.582- 11 1.72 79 0.435 0.790 0.662- 73 1.02 80 0.564 0.676 0.469- 11 1.82 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) 0.849352700 0.307867840 0.062548380 0.849971200 0.385316270 0.444377540 0.099275320 0.307583670 0.192425880 0.099450740 0.383581670 0.317571070 0.859917930 0.542749160 0.438373500 0.102871970 0.537675060 0.305434970 0.847120310 0.459115860 0.066563550 0.845708630 0.229941820 0.442192050 0.099291900 0.458644860 0.192064480 0.095442570 0.229164060 0.313715080 0.344051280 0.659798230 0.519395250 0.849927230 0.308193780 0.565051980 0.849328220 0.384599190 0.939024460 0.099579460 0.309423190 0.694562290 0.100531670 0.387967160 0.813017220 0.851799800 0.537444140 0.950350130 0.102998470 0.541928660 0.822265430 0.851174060 0.464394570 0.560357430 0.845698530 0.229179550 0.942524720 0.100861110 0.466039750 0.690340800 0.095863140 0.230351790 0.814961390 0.349394070 0.307895650 0.062692620 0.350036590 0.384697820 0.443430510 0.599432320 0.308103520 0.192396000 0.600485240 0.384155930 0.317859390 0.350322560 0.540093190 0.434367300 0.606916690 0.541685810 0.312550480 0.353751380 0.458913440 0.068711620 0.345333280 0.229581990 0.442046500 0.601850220 0.461238470 0.199487400 0.595605710 0.229623360 0.313959640 0.348882320 0.307799190 0.564851610 0.351222880 0.384734450 0.939641060 0.599309800 0.308616830 0.693418300 0.600163240 0.386729790 0.812064960 0.353347970 0.537096670 0.952762500 0.600738420 0.541089630 0.820267230 0.351409910 0.463197080 0.561135390 0.345856620 0.229203950 0.942683170 0.601347790 0.464905780 0.690807940 0.595676130 0.229935660 0.814700530 0.597557870 0.661307960 0.744080240 0.337585030 0.592185280 0.524190420 0.113058850 0.589523870 0.209145090 0.334620520 0.178038240 0.540419410 0.084343810 0.177413700 0.215950980 0.363329210 0.589450620 0.046518570 0.111507600 0.602990260 0.778723510 0.334619110 0.177688970 0.041054850 0.084793450 0.179773050 0.713973850 0.868770790 0.591759710 0.537484370 0.616470970 0.591166220 0.209712330 0.834382110 0.178519450 0.540868630 0.584795260 0.177962980 0.215906310 0.862054880 0.590071850 0.043492450 0.594875740 0.596237110 0.742760290 0.834649100 0.177672240 0.040911220 0.584521640 0.179117390 0.714373700 0.013013840 0.594194180 0.149375120 0.933556110 0.175266240 0.601083530 0.183348870 0.173889280 0.155821370 0.263081460 0.594027430 0.106865110 0.094272810 0.626939020 0.707028520 0.933631760 0.174075340 0.101061740 0.184309680 0.175976350 0.654180430 0.951691490 0.621469570 0.532662110 0.514946470 0.595285160 0.150573420 0.433622210 0.174710910 0.600715390 0.683770350 0.174357320 0.155764340 0.763252810 0.594159610 0.105387480 0.433648190 0.174198310 0.101185820 0.683867210 0.175624970 0.654334680 0.442854070 0.750008090 0.646974650 0.449055900 0.687605860 0.645174510 0.794094010 0.679884470 0.720827540 0.277361490 0.680883190 0.387182680 0.542453280 0.680540810 0.878897750 0.137466120 0.664291940 0.581736090 0.435207380 0.789816730 0.662185010 0.564301870 0.676092080 0.468716050 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) 0.84935270 0.30786784 0.06254838 0.84997120 0.38531627 0.44437754 0.09927532 0.30758367 0.19242588 0.09945074 0.38358167 0.31757107 0.85991793 0.54274916 0.43837350 0.10287197 0.53767506 0.30543497 0.84712031 0.45911586 0.06656355 0.84570863 0.22994182 0.44219205 0.09929190 0.45864486 0.19206448 0.09544257 0.22916406 0.31371508 0.34405128 0.65979823 0.51939525 0.84992723 0.30819378 0.56505198 0.84932822 0.38459919 0.93902446 0.09957946 0.30942319 0.69456229 0.10053167 0.38796716 0.81301722 0.85179980 0.53744414 0.95035013 0.10299847 0.54192866 0.82226543 0.85117406 0.46439457 0.56035743 0.84569853 0.22917955 0.94252472 0.10086111 0.46603975 0.69034080 0.09586314 0.23035179 0.81496139 0.34939407 0.30789565 0.06269262 0.35003659 0.38469782 0.44343051 0.59943232 0.30810352 0.19239600 0.60048524 0.38415593 0.31785939 0.35032256 0.54009319 0.43436730 0.60691669 0.54168581 0.31255048 0.35375138 0.45891344 0.06871162 0.34533328 0.22958199 0.44204650 0.60185022 0.46123847 0.19948740 0.59560571 0.22962336 0.31395964 0.34888232 0.30779919 0.56485161 0.35122288 0.38473445 0.93964106 0.59930980 0.30861683 0.69341830 0.60016324 0.38672979 0.81206496 0.35334797 0.53709667 0.95276250 0.60073842 0.54108963 0.82026723 0.35140991 0.46319708 0.56113539 0.34585662 0.22920395 0.94268317 0.60134779 0.46490578 0.69080794 0.59567613 0.22993566 0.81470053 0.59755787 0.66130796 0.74408024 0.33758503 0.59218528 0.52419042 0.11305885 0.58952387 0.20914509 0.33462052 0.17803824 0.54041941 0.08434381 0.17741370 0.21595098 0.36332921 0.58945062 0.04651857 0.11150760 0.60299026 0.77872351 0.33461911 0.17768897 0.04105485 0.08479345 0.17977305 0.71397385 0.86877079 0.59175971 0.53748437 0.61647097 0.59116622 0.20971233 0.83438211 0.17851945 0.54086863 0.58479526 0.17796298 0.21590631 0.86205488 0.59007185 0.04349245 0.59487574 0.59623711 0.74276029 0.83464910 0.17767224 0.04091122 0.58452164 0.17911739 0.71437370 0.01301384 0.59419418 0.14937512 0.93355611 0.17526624 0.60108353 0.18334887 0.17388928 0.15582137 0.26308146 0.59402743 0.10686511 0.09427281 0.62693902 0.70702852 0.93363176 0.17407534 0.10106174 0.18430968 0.17597635 0.65418043 0.95169149 0.62146957 0.53266211 0.51494647 0.59528516 0.15057342 0.43362221 0.17471091 0.60071539 0.68377035 0.17435732 0.15576434 0.76325281 0.59415961 0.10538748 0.43364819 0.17419831 0.10118582 0.68386721 0.17562497 0.65433468 0.44285407 0.75000809 0.64697465 0.44905590 0.68760586 0.64517451 0.79409401 0.67988447 0.72082754 0.27736149 0.68088319 0.38718268 0.54245328 0.68054081 0.87889775 0.13746612 0.66429194 0.58173609 0.43520738 0.78981673 0.66218501 0.56430187 0.67609208 0.46871605 position of ions in cartesian coordinates (Angst): 6.50867468 7.79712249 0.67785306 6.51341430 9.75859692 4.81583494 0.76075670 7.78992554 2.08536929 0.76210097 9.71466609 3.44160025 6.58963709 13.74577378 4.75076760 0.78831819 13.61726610 3.31007818 6.49156765 11.62766009 0.72136650 6.48074980 5.82355252 4.79215022 0.76088376 11.61573145 2.08145271 0.73138596 5.80385482 3.39981189 2.63649936 16.71018193 5.62882137 6.51307736 7.80537731 6.12361522 6.50848708 9.74043601 10.17645222 0.76308736 7.83651359 7.52715212 0.77038424 9.82573389 8.81087900 6.52742705 13.61141778 10.29919145 0.78928758 13.72499363 8.91110425 6.52263194 11.76134976 6.07273916 6.48067241 5.80424712 10.21438545 0.77290877 11.80301592 7.48140274 0.73460883 5.83393550 8.83194847 2.67744170 7.79782681 0.67941622 2.68236539 9.74293393 4.80557173 4.59350981 7.80309137 2.08504547 4.60157844 9.72920991 3.44472485 2.68455681 13.67850815 4.70735137 4.65086329 13.71884316 3.38719081 2.71083220 11.62253356 0.74464569 2.64632346 5.81443940 4.79057285 4.61203842 11.68141774 2.16189682 4.56418612 5.81548714 3.40246225 2.67352011 7.79538385 6.12144376 2.69145605 9.74386163 10.18313447 4.59257093 7.81609156 7.51475441 4.59911092 9.79439601 8.80055911 2.70774083 13.60261768 10.32533493 4.60351859 13.70374419 8.88944924 2.69288928 11.73102189 6.08117012 2.65033386 5.80486508 10.21610261 4.60818825 11.77429677 7.48646526 4.56472575 5.82339651 8.82912147 4.57914571 16.74841766 8.06379102 2.58694784 14.99780284 5.68078787 0.86638127 14.93039944 2.26655972 2.56423051 4.50903207 5.85666566 0.64633505 4.49321485 2.34031692 2.78422807 14.92854429 0.50413384 0.85449389 15.27145192 8.43922915 2.56421970 4.50018639 0.44492208 0.64978069 4.55296822 7.73752025 6.65747744 14.98702477 5.82485786 4.72407869 14.97199392 2.27270705 6.39395355 4.52121929 5.86153397 4.48134456 4.50712602 2.33983282 6.60601275 14.94427769 0.47133899 4.55859228 15.10042030 8.04948638 6.39599952 4.49976268 0.44336553 4.47924778 4.53636284 7.74185352 0.09972636 15.04868064 1.61881701 7.15393383 4.43882785 6.51409850 1.40502073 4.40395468 1.68867670 2.01601954 15.04445750 1.15812498 0.72242197 15.87798301 7.66225190 7.15451354 4.40866688 1.09523235 1.41238351 4.45681224 7.08952341 7.29290706 15.73946262 5.77259778 3.94608629 15.07631102 1.63180330 3.32289036 4.42476345 6.51010887 5.23980057 4.41580836 1.68805865 5.84888261 15.04780511 1.14211152 3.32308944 4.41178124 1.09657704 5.24054282 4.44791312 7.09119505 3.39363502 18.99485489 7.01143250 3.44116027 17.41444353 6.99192391 6.08522181 17.21889006 7.81179547 2.12544883 17.24418385 4.19599937 4.15687373 17.23551266 9.52484343 1.05341662 16.82399053 6.30442526 3.33503767 20.00305647 7.17627112 4.32430166 17.12284324 5.07959770 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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 2352 Maximum index for augmentation-charges 4212 (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) : 0.2100308E+04 (-0.1160113E+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 = 23873.86831716 -Hartree energ DENC = -38054.56846616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00694932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00294521 eigenvalues EBANDS = -529.08862182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.30847659 eV energy without entropy = 2100.30553138 energy(sigma->0) = 2100.30749485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2238498E+04 (-0.2148348E+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 = 23873.86831716 -Hartree energ DENC = -38054.56846616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00694932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01700831 eigenvalues EBANDS = -2767.60076020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.18959869 eV energy without entropy = -138.20660700 energy(sigma->0) = -138.19526813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3276183E+03 (-0.3242381E+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 = 23873.86831716 -Hartree energ DENC = -38054.56846616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00694932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02218618 eigenvalues EBANDS = -3095.17989530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.80792828 eV energy without entropy = -465.78574210 energy(sigma->0) = -465.80053288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1250490E+02 (-0.1245545E+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 = 23873.86831716 -Hartree energ DENC = -38054.56846616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00694932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02193772 eigenvalues EBANDS = -3107.68504067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.31282519 eV energy without entropy = -478.29088747 energy(sigma->0) = -478.30551261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.4805848E+00 (-0.4803562E+00) number of electron 325.9999819 magnetization augmentation part 12.2057023 magnetization Broyden mixing: rms(total) = 0.42637E+01 rms(broyden)= 0.42603E+01 rms(prec ) = 0.44518E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38054.56846616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00694932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02198757 eigenvalues EBANDS = -3108.16557567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.79341003 eV energy without entropy = -478.77142246 energy(sigma->0) = -478.78608084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3109971E+02 (-0.1447402E+02) number of electron 325.9999840 magnetization augmentation part 9.3806575 magnetization Broyden mixing: rms(total) = 0.26935E+01 rms(broyden)= 0.26914E+01 rms(prec ) = 0.27498E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9047 0.9047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38458.85534633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.29680724 PAW double counting = 19861.04637089 -19192.07542673 entropy T*S EENTRO = 0.01375090 eigenvalues EBANDS = -2692.87004776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.69370042 eV energy without entropy = -447.70745132 energy(sigma->0) = -447.69828405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2500818E+00 (-0.3059035E+01) number of electron 325.9999834 magnetization augmentation part 9.1085370 magnetization Broyden mixing: rms(total) = 0.13429E+01 rms(broyden)= 0.13407E+01 rms(prec ) = 0.14107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 1.1984 0.8032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38505.14846244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.10611142 PAW double counting = 26758.19839270 -26089.10812171 entropy T*S EENTRO = -0.00882439 eigenvalues EBANDS = -2650.23290560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.44361865 eV energy without entropy = -447.43479426 energy(sigma->0) = -447.44067719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2448 total energy-change (2. order) : 0.2975965E+00 (-0.7558728E+00) number of electron 325.9999841 magnetization augmentation part 8.9707158 magnetization Broyden mixing: rms(total) = 0.98722E+00 rms(broyden)= 0.98418E+00 rms(prec ) = 0.10621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0238 1.2855 1.2855 0.5003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38513.41664097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.78858046 PAW double counting = 30692.12284322 -30022.74709973 entropy T*S EENTRO = 0.00533994 eigenvalues EBANDS = -2644.64923641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14602212 eV energy without entropy = -447.15136206 energy(sigma->0) = -447.14780210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1571205E+01 (-0.5782826E+00) number of electron 325.9999836 magnetization augmentation part 9.3556776 magnetization Broyden mixing: rms(total) = 0.43197E+00 rms(broyden)= 0.42760E+00 rms(prec ) = 0.49113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1603 2.2464 0.9772 0.9772 0.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38526.77565080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.02580951 PAW double counting = 32731.99521572 -32062.38164868 entropy T*S EENTRO = -0.03793641 eigenvalues EBANDS = -2631.15079734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57481663 eV energy without entropy = -445.53688023 energy(sigma->0) = -445.56217116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4566083E+00 (-0.7142527E+00) number of electron 325.9999842 magnetization augmentation part 9.0619374 magnetization Broyden mixing: rms(total) = 0.60233E+00 rms(broyden)= 0.59837E+00 rms(prec ) = 0.68236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 2.2889 1.0767 1.0767 0.7282 0.3698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38557.45669494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07449140 PAW double counting = 34825.06795575 -34155.65364034 entropy T*S EENTRO = 0.01830296 eigenvalues EBANDS = -2603.83203113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03142494 eV energy without entropy = -446.04972790 energy(sigma->0) = -446.03752593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.5657779E+00 (-0.2786288E+00) number of electron 325.9999836 magnetization augmentation part 9.2251018 magnetization Broyden mixing: rms(total) = 0.17776E+00 rms(broyden)= 0.17152E+00 rms(prec ) = 0.19298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0486 2.3438 1.0505 1.0505 0.7441 0.7441 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38562.83020607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32025029 PAW double counting = 34801.00058781 -34131.50534307 entropy T*S EENTRO = -0.07646628 eigenvalues EBANDS = -2598.12466109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46564703 eV energy without entropy = -445.38918075 energy(sigma->0) = -445.44015827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4008144E-01 (-0.3737917E-01) number of electron 325.9999839 magnetization augmentation part 9.1280423 magnetization Broyden mixing: rms(total) = 0.19652E+00 rms(broyden)= 0.19534E+00 rms(prec ) = 0.22240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0987 2.2642 1.4233 0.9851 0.9851 1.1328 0.5572 0.3433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38562.47203411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46004689 PAW double counting = 34804.11886979 -34134.60377132 entropy T*S EENTRO = -0.04055523 eigenvalues EBANDS = -2598.71847585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50572847 eV energy without entropy = -445.46517324 energy(sigma->0) = -445.49221006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.1414411E-01 (-0.2340193E-01) number of electron 325.9999837 magnetization augmentation part 9.2333454 magnetization Broyden mixing: rms(total) = 0.13338E+00 rms(broyden)= 0.13132E+00 rms(prec ) = 0.15019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1507 2.3594 2.3594 0.9086 0.9086 0.9208 0.9208 0.4943 0.3340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38561.98470602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37774127 PAW double counting = 34651.16524352 -33981.57619375 entropy T*S EENTRO = -0.07490949 eigenvalues EBANDS = -2599.14895127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49158437 eV energy without entropy = -445.41667487 energy(sigma->0) = -445.46661453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.3835585E-03 (-0.6081875E-02) number of electron 325.9999838 magnetization augmentation part 9.1925206 magnetization Broyden mixing: rms(total) = 0.40267E-01 rms(broyden)= 0.39142E-01 rms(prec ) = 0.44146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 2.5750 2.4680 0.9278 0.9278 1.0037 1.0037 0.8045 0.4717 0.3317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38562.58384416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48472103 PAW double counting = 34522.28506031 -33852.67457616 entropy T*S EENTRO = -0.06581120 eigenvalues EBANDS = -2598.68694200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49120081 eV energy without entropy = -445.42538961 energy(sigma->0) = -445.46926374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.3396594E-02 (-0.1370655E-02) number of electron 325.9999837 magnetization augmentation part 9.2195768 magnetization Broyden mixing: rms(total) = 0.45243E-01 rms(broyden)= 0.44928E-01 rms(prec ) = 0.52928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 2.8315 2.4173 0.9888 0.9888 1.0276 1.0276 0.8638 0.8638 0.4675 0.3313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.69562595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56732596 PAW double counting = 34502.03343565 -33832.41424347 entropy T*S EENTRO = -0.07290528 eigenvalues EBANDS = -2597.66277568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49459740 eV energy without entropy = -445.42169212 energy(sigma->0) = -445.47029564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2526101E-03 (-0.2964314E-03) number of electron 325.9999837 magnetization augmentation part 9.2078913 magnetization Broyden mixing: rms(total) = 0.20436E-01 rms(broyden)= 0.20383E-01 rms(prec ) = 0.24547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1739 3.0855 2.4122 1.0055 1.0055 1.1205 1.1205 0.8783 0.7404 0.7404 0.4723 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38564.42557274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62336740 PAW double counting = 34509.46301923 -33839.85824652 entropy T*S EENTRO = -0.07082879 eigenvalues EBANDS = -2596.97677997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49485001 eV energy without entropy = -445.42402123 energy(sigma->0) = -445.47124042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1633613E-02 (-0.1309554E-03) number of electron 325.9999838 magnetization augmentation part 9.2032889 magnetization Broyden mixing: rms(total) = 0.12206E-01 rms(broyden)= 0.12156E-01 rms(prec ) = 0.15116E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1607 2.9342 2.4185 1.2923 1.2923 1.0275 1.0275 0.8365 0.8365 0.7942 0.6641 0.4731 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38564.36255803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63272366 PAW double counting = 34500.90347020 -33831.30021690 entropy T*S EENTRO = -0.07051118 eigenvalues EBANDS = -2597.04958274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49648362 eV energy without entropy = -445.42597244 energy(sigma->0) = -445.47297990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1377638E-02 (-0.1436462E-03) number of electron 325.9999838 magnetization augmentation part 9.1966937 magnetization Broyden mixing: rms(total) = 0.17863E-01 rms(broyden)= 0.17656E-01 rms(prec ) = 0.20398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 3.0188 2.4593 1.6048 1.6048 0.9397 0.9397 0.9192 0.9192 0.7554 0.7554 0.3314 0.4690 0.6251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38564.01436961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62409595 PAW double counting = 34502.59034731 -33832.98537158 entropy T*S EENTRO = -0.06771308 eigenvalues EBANDS = -2597.39504162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49786126 eV energy without entropy = -445.43014818 energy(sigma->0) = -445.47529023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2155814E-02 (-0.2896593E-03) number of electron 325.9999837 magnetization augmentation part 9.2089084 magnetization Broyden mixing: rms(total) = 0.22519E-01 rms(broyden)= 0.22327E-01 rms(prec ) = 0.26094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2262 2.8230 2.8230 2.6345 1.0435 1.0435 0.9803 0.9803 0.8786 0.8786 0.8334 0.8334 0.3314 0.4689 0.6150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.91282975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62317459 PAW double counting = 34497.23931005 -33827.63232700 entropy T*S EENTRO = -0.07118267 eigenvalues EBANDS = -2597.49635367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50001708 eV energy without entropy = -445.42883441 energy(sigma->0) = -445.47628952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1850264E-02 (-0.2649143E-03) number of electron 325.9999838 magnetization augmentation part 9.1958295 magnetization Broyden mixing: rms(total) = 0.15688E-01 rms(broyden)= 0.15419E-01 rms(prec ) = 0.17867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2274 3.0797 3.0797 2.4871 1.1911 1.1911 0.9421 0.9421 0.9526 0.9526 0.7950 0.7950 0.6946 0.3314 0.4640 0.5126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.96938162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64486441 PAW double counting = 34511.86959068 -33842.27166671 entropy T*S EENTRO = -0.06774487 eigenvalues EBANDS = -2597.45772060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50186734 eV energy without entropy = -445.43412247 energy(sigma->0) = -445.47928572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.8572501E-03 (-0.3842000E-04) number of electron 325.9999838 magnetization augmentation part 9.1974841 magnetization Broyden mixing: rms(total) = 0.84518E-02 rms(broyden)= 0.84507E-02 rms(prec ) = 0.97053E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2991 4.2128 2.9532 2.3685 1.6224 1.2740 0.9303 0.9303 0.9684 0.9684 0.8040 0.8040 0.8812 0.3314 0.7035 0.4676 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.76358136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63781311 PAW double counting = 34506.38691253 -33836.78711130 entropy T*S EENTRO = -0.06847370 eigenvalues EBANDS = -2597.65847524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50272459 eV energy without entropy = -445.43425089 energy(sigma->0) = -445.47990003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.5851286E-03 (-0.3077673E-04) number of electron 325.9999838 magnetization augmentation part 9.2028450 magnetization Broyden mixing: rms(total) = 0.48749E-02 rms(broyden)= 0.47406E-02 rms(prec ) = 0.54405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 5.9208 2.7133 2.3621 2.3621 1.2971 1.0299 1.0299 0.9511 0.9511 0.7501 0.7501 0.8230 0.8230 0.3314 0.6871 0.4678 0.5776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.50732075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62603778 PAW double counting = 34498.43917621 -33828.83378115 entropy T*S EENTRO = -0.06967119 eigenvalues EBANDS = -2597.90794199 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50330972 eV energy without entropy = -445.43363853 energy(sigma->0) = -445.48008599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2441401E-03 (-0.8092457E-05) number of electron 325.9999838 magnetization augmentation part 9.2039204 magnetization Broyden mixing: rms(total) = 0.57934E-02 rms(broyden)= 0.57850E-02 rms(prec ) = 0.66387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 6.1827 2.5446 2.5446 2.2002 1.4229 1.0238 1.0238 0.9417 0.9417 0.7845 0.7845 0.9208 0.7589 0.7589 0.3314 0.4675 0.6362 0.5574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.44485458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62584119 PAW double counting = 34497.89205569 -33828.28626435 entropy T*S EENTRO = -0.06972817 eigenvalues EBANDS = -2597.97079502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50355386 eV energy without entropy = -445.43382569 energy(sigma->0) = -445.48031114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.4197079E-04 (-0.3609076E-05) number of electron 325.9999838 magnetization augmentation part 9.2022356 magnetization Broyden mixing: rms(total) = 0.14177E-02 rms(broyden)= 0.13729E-02 rms(prec ) = 0.15472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4191 6.8022 2.8126 2.3241 2.3241 1.2240 1.2240 0.9618 0.9618 1.0495 1.0495 0.9165 0.9165 0.3314 0.7660 0.7660 0.8159 0.4676 0.6807 0.5682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.45810018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62885031 PAW double counting = 34501.15658773 -33831.55181126 entropy T*S EENTRO = -0.06930423 eigenvalues EBANDS = -2597.96000956 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50359583 eV energy without entropy = -445.43429160 energy(sigma->0) = -445.48049442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.8724539E-04 (-0.1218658E-05) number of electron 325.9999838 magnetization augmentation part 9.2019354 magnetization Broyden mixing: rms(total) = 0.11847E-02 rms(broyden)= 0.11837E-02 rms(prec ) = 0.13770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 7.0581 2.8401 2.2165 2.2165 1.6710 1.6710 0.9642 0.9642 0.9050 0.9050 0.9675 0.9675 0.9098 0.9098 0.7785 0.7785 0.3314 0.4676 0.6642 0.5634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.43812724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62952956 PAW double counting = 34503.53605745 -33833.93173174 entropy T*S EENTRO = -0.06933325 eigenvalues EBANDS = -2597.98026923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50368308 eV energy without entropy = -445.43434983 energy(sigma->0) = -445.48057199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.5014173E-04 (-0.7764721E-06) number of electron 325.9999838 magnetization augmentation part 9.2016223 magnetization Broyden mixing: rms(total) = 0.93497E-03 rms(broyden)= 0.93399E-03 rms(prec ) = 0.10511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 7.3423 3.0464 2.2675 2.2675 1.8688 1.8688 0.9624 0.9624 0.8959 0.8959 0.9548 0.9548 0.9636 0.9636 0.3314 0.7713 0.7713 0.8349 0.4676 0.6686 0.5646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.42564837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63061887 PAW double counting = 34504.94371355 -33835.33982338 entropy T*S EENTRO = -0.06930979 eigenvalues EBANDS = -2597.99347546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50373322 eV energy without entropy = -445.43442342 energy(sigma->0) = -445.48062995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3675860E-04 (-0.3656595E-06) number of electron 325.9999838 magnetization augmentation part 9.2012802 magnetization Broyden mixing: rms(total) = 0.38384E-03 rms(broyden)= 0.37514E-03 rms(prec ) = 0.39869E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 7.3993 3.3031 2.3666 2.3666 1.9499 1.5859 1.1857 1.1857 1.0519 1.0519 0.3314 0.8856 0.8856 0.9311 0.9311 0.7688 0.7688 0.8231 0.8231 0.4676 0.6646 0.5645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.39036690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63011744 PAW double counting = 34505.55193705 -33835.94808943 entropy T*S EENTRO = -0.06923151 eigenvalues EBANDS = -2598.02832799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50376998 eV energy without entropy = -445.43453847 energy(sigma->0) = -445.48069281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1561569E-04 (-0.2566166E-06) number of electron 325.9999838 magnetization augmentation part 9.2011142 magnetization Broyden mixing: rms(total) = 0.50950E-03 rms(broyden)= 0.50635E-03 rms(prec ) = 0.56824E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4459 7.4694 3.2518 2.4635 2.4635 1.7675 1.7675 1.2704 1.2704 1.0315 1.0315 0.3314 0.9429 0.9429 0.8296 0.8296 0.7734 0.7734 0.8138 0.8138 0.4676 0.7190 0.6673 0.5644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.36184269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62930546 PAW double counting = 34505.16377390 -33835.55972314 entropy T*S EENTRO = -0.06918832 eigenvalues EBANDS = -2598.05630216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50378559 eV energy without entropy = -445.43459727 energy(sigma->0) = -445.48072282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5412021E-05 (-0.1032764E-06) number of electron 325.9999838 magnetization augmentation part 9.2011142 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23873.86831716 -Hartree energ DENC = -38563.34571481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62873410 PAW double counting = 34504.45333052 -33834.84906417 entropy T*S EENTRO = -0.06921198 eigenvalues EBANDS = -2598.07205603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50379100 eV energy without entropy = -445.43457902 energy(sigma->0) = -445.48072034 -------------------------------------------------------------------------------------------------------- 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 -89.8549 2 -89.8671 3 -89.8519 4 -89.8501 5 -89.9774 6 -89.9643 7 -89.7220 8 -90.2035 9 -89.7257 10 -90.1958 11 -90.3126 12 -89.8268 13 -89.8634 14 -89.8529 15 -89.9417 16 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0.227E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50867 7.79712 0.67785 0.002386 0.001946 -0.011751 6.51341 9.75860 4.81583 0.000397 -0.004632 -0.002597 0.76076 7.78993 2.08537 0.002568 -0.000691 0.016081 0.76210 9.71467 3.44160 -0.003823 -0.002620 -0.001109 6.58964 13.74577 4.75077 -0.044295 -0.046776 0.057027 0.78832 13.61727 3.31008 0.024992 -0.007228 -0.026024 6.49157 11.62766 0.72137 0.006183 -0.020098 -0.011184 6.48075 5.82355 4.79215 0.000434 -0.006716 0.012263 0.76088 11.61573 2.08145 -0.002599 0.013662 0.026164 0.73139 5.80385 3.39981 0.002512 -0.001765 -0.011982 2.63650 16.71018 5.62882 0.578565 -0.249930 -0.075474 6.51308 7.80538 6.12362 0.000548 -0.004951 -0.010256 6.50849 9.74044 10.17645 0.009564 0.000069 0.004334 0.76309 7.83651 7.52715 0.002341 -0.005277 0.012937 0.77038 9.82573 8.81088 -0.011239 -0.016408 0.006582 6.52743 13.61142 10.29919 0.002167 -0.028378 0.036598 0.78929 13.72499 8.91110 0.003483 0.279983 -0.138734 6.52263 11.76135 6.07274 -0.007679 0.007168 -0.032407 6.48067 5.80425 10.21439 0.001085 0.001604 0.010847 0.77291 11.80302 7.48140 0.003589 0.033947 0.035198 0.73461 5.83394 8.83195 0.002798 -0.000260 -0.014705 2.67744 7.79783 0.67942 0.000703 -0.001534 -0.011322 2.68237 9.74293 4.80557 -0.001806 0.024182 0.002305 4.59351 7.80309 2.08505 0.003190 -0.001237 0.019121 4.60158 9.72921 3.44472 0.005432 -0.024043 0.014511 2.68456 13.67851 4.70735 0.117196 0.307194 0.147973 4.65086 13.71884 3.38719 -0.021675 -0.066980 -0.084337 2.71083 11.62253 0.74465 -0.002636 0.005198 -0.018215 2.64632 5.81444 4.79057 0.001814 -0.000827 0.011901 4.61204 11.68142 2.16190 0.026019 -0.058243 -0.049193 4.56419 5.81549 3.40246 0.000216 0.001701 -0.013581 2.67352 7.79538 6.12144 0.003581 0.003779 -0.018296 2.69146 9.74386 10.18313 -0.008157 0.005789 0.010817 4.59257 7.81609 7.51475 -0.000238 0.001899 0.019898 4.59911 9.79440 8.80056 0.002698 -0.003110 -0.002532 2.70774 13.60262 10.32533 -0.008413 -0.018513 0.027327 4.60352 13.70374 8.88945 -0.010339 -0.166463 0.050577 2.69289 11.73102 6.08117 -0.008491 0.111285 -0.039447 2.65033 5.80487 10.21610 0.000450 -0.001478 0.009821 4.60819 11.77430 7.48647 0.005616 -0.005184 0.035557 4.56473 5.82340 8.82912 0.003061 -0.003577 -0.013319 4.57915 16.74842 8.06379 -0.180182 0.196710 -0.028027 2.58695 14.99780 5.68079 0.405256 0.705023 -0.332524 0.86638 14.93040 2.26656 -0.028938 0.012058 -0.045849 2.56423 4.50903 5.85667 0.003642 0.008893 -0.002318 0.64634 4.49321 2.34032 0.001869 0.002710 0.000887 2.78423 14.92854 0.50413 -0.005218 -0.001587 0.028365 0.85449 15.27145 8.43923 0.005672 0.113159 -0.028403 2.56422 4.50019 0.44492 0.002120 0.001205 0.000355 0.64978 4.55297 7.73752 0.001716 0.003483 -0.000651 6.65748 14.98702 5.82486 0.079018 0.023082 0.009553 4.72408 14.97199 2.27271 -0.052313 0.026061 0.022767 6.39395 4.52122 5.86153 0.003600 0.001459 -0.003455 4.48134 4.50713 2.33983 0.002997 0.004411 0.002994 6.60601 14.94428 0.47134 -0.065331 0.007217 0.060195 4.55859 15.10042 8.04949 0.104710 0.173183 0.010054 6.39600 4.49976 0.44337 0.001940 0.002491 -0.000886 4.47925 4.53636 7.74185 0.002831 0.000912 0.001188 0.09973 15.04868 1.61882 0.019161 -0.007069 0.021629 7.15393 4.43883 6.51410 -0.000045 -0.000274 -0.001199 1.40502 4.40395 1.68868 -0.000118 -0.001742 0.000899 2.01602 15.04446 1.15812 0.032587 -0.006843 -0.030498 0.72242 15.87798 7.66225 0.165924 -0.342812 0.122188 7.15451 4.40867 1.09523 0.000234 -0.002943 -0.001634 1.41238 4.45681 7.08952 -0.001082 -0.001626 0.001752 7.29291 15.73946 5.77260 -0.095381 -0.016440 -0.099727 3.94609 15.07631 1.63180 0.030831 -0.019845 0.074192 3.32289 4.42476 6.51011 0.001066 0.000227 -0.002870 5.23980 4.41581 1.68806 -0.000019 -0.000658 0.000695 5.84888 15.04781 1.14211 0.035626 0.016164 -0.036286 3.32309 4.41178 1.09658 -0.000931 -0.000904 0.000089 5.24054 4.44791 7.09120 -0.000692 -0.003718 0.001772 3.39364 18.99485 7.01143 -0.117674 1.285722 0.414830 3.44116 17.41444 6.99192 -0.239899 0.119228 0.103309 6.08522 17.21889 7.81180 -0.244876 -0.073779 0.019326 2.12545 17.24418 4.19600 -0.226391 -0.074895 0.063073 4.15687 17.23551 9.52484 0.155715 -0.116582 0.104752 1.05342 16.82399 6.30443 0.090554 0.040563 -0.056690 3.33504 20.00306 7.17627 0.082439 -1.200952 -0.284326 4.32430 17.12284 5.07960 -0.652618 -0.923783 -0.090891 ----------------------------------------------------------------------------------- total drift: 0.066071 -0.011048 0.063737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5037910037 eV energy without entropy= -445.4345790226 energy(sigma->0) = -445.48072034 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.704 0.922 0.170 1.796 6 0.711 0.928 0.153 1.792 7 0.726 0.939 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.594 0.871 0.435 1.900 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 0.912 0.153 1.782 17 0.706 0.906 0.183 1.795 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.914 0.055 1.695 21 0.706 0.914 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.705 0.919 0.172 1.796 27 0.712 0.912 0.151 1.775 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.930 0.058 1.716 31 0.706 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.913 0.154 1.782 37 0.707 0.909 0.173 1.788 38 0.726 0.920 0.056 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.627 0.951 0.483 2.060 43 1.241 2.941 0.005 4.187 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.235 2.963 0.007 4.205 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.198 52 1.246 2.937 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.238 2.970 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.932 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 0.135 0.006 0.000 0.141 63 0.136 0.006 0.000 0.142 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.142 0.006 0.000 0.148 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 0.122 0.006 0.000 0.128 74 1.018 2.054 0.007 3.079 75 1.475 3.747 0.006 5.227 76 1.474 3.750 0.006 5.229 77 1.475 3.747 0.006 5.227 78 1.470 3.746 0.003 5.220 79 1.472 3.725 0.005 5.202 80 1.485 3.673 0.003 5.161 -------------------------------------------------- tot 61.79 110.26 5.00 177.04 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 801.953 User time (sec): 800.213 System time (sec): 1.740 Elapsed time (sec): 802.094 Maximum memory used (kb): 1601468. Average memory used (kb): N/A Minor page faults: 174485 Major page faults: 0 Voluntary context switches: 8672