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 16:58:54 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 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36 7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.338 0.661 0.519- 76 1.60 78 1.66 43 1.66 74 1.73 80 1.93 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36 17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.38 38 2.38 15 2.39 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 0.349 0.385 0.444- 25 2.36 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.356 0.541 0.433- 43 1.65 27 2.34 6 2.36 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.34 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.36 37 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.36 16 2.36 40 2.39 38 0.351 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.660 0.745- 77 1.59 75 1.60 56 1.62 74 1.72 43 0.365 0.596 0.515- 26 1.65 11 1.66 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.68 48 0.131 0.603 0.775- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.534- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.597 0.595 0.745- 42 1.62 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.070 0.623 0.711- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.945 0.622 0.524- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.437 0.752 0.655- 79 0.96 74 0.449 0.687 0.645- 42 1.72 11 1.73 75 0.793 0.679 0.719- 42 1.60 76 0.293 0.678 0.380- 11 1.60 77 0.548 0.680 0.879- 42 1.59 78 0.136 0.667 0.572- 11 1.66 79 0.434 0.790 0.662- 73 0.96 80 0.567 0.691 0.490- 11 1.93 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) 0.849065550 0.307611860 0.062886420 0.849693500 0.385206600 0.444498960 0.099019550 0.307357720 0.192639640 0.099030170 0.383475900 0.317592940 0.857215950 0.541560000 0.437220170 0.104430340 0.537992090 0.307641800 0.848830820 0.458801190 0.066050790 0.845409380 0.229692900 0.442068830 0.099870740 0.458695130 0.192821960 0.095235710 0.228951990 0.313894720 0.338321440 0.661419070 0.519098730 0.849490910 0.307956840 0.564959060 0.849461780 0.384225770 0.939148490 0.099326100 0.308922310 0.694129590 0.100060450 0.387357860 0.812984980 0.850528250 0.537154560 0.949396980 0.100952440 0.542012060 0.824452910 0.850939870 0.464105490 0.561401020 0.845426290 0.228958220 0.942545950 0.100127220 0.466223610 0.691995970 0.095581790 0.230003280 0.815021240 0.349088920 0.307620230 0.062938080 0.349447600 0.385460120 0.443895480 0.599113420 0.307724390 0.192600650 0.600068780 0.383695400 0.318143250 0.355647920 0.541479700 0.433094260 0.606625500 0.539583770 0.310062250 0.352144620 0.458733920 0.067832440 0.345264060 0.229493610 0.441866770 0.601792070 0.459773430 0.196135460 0.595400140 0.229313700 0.313981060 0.348879950 0.307924660 0.564702250 0.350340630 0.384419050 0.939768770 0.599093360 0.308341720 0.693520850 0.599771460 0.386372110 0.812402090 0.349687890 0.536749590 0.951516660 0.598746860 0.539922280 0.823696430 0.350519070 0.464909970 0.561828660 0.345574580 0.228939650 0.942664270 0.600826140 0.464592970 0.691620370 0.595431090 0.229656200 0.814803410 0.598541940 0.659576970 0.744540430 0.365126540 0.596257070 0.514763010 0.111984470 0.589582830 0.210142900 0.334481410 0.178061110 0.540660790 0.084150870 0.177211850 0.215992630 0.364215390 0.588996360 0.046562950 0.130524830 0.603255600 0.775472660 0.334314090 0.177380380 0.041023590 0.084482620 0.179335340 0.714159330 0.862362780 0.592413100 0.533850840 0.614526870 0.591061500 0.212234930 0.834230750 0.178328450 0.541013240 0.584533580 0.177632510 0.215917780 0.861636910 0.589753280 0.043942860 0.597472170 0.595443000 0.745274140 0.834432130 0.177399200 0.040887960 0.584348950 0.178776590 0.714514220 0.012276650 0.593630100 0.149958150 0.933435150 0.175140620 0.601270580 0.183149390 0.173740400 0.155808030 0.263513310 0.593790040 0.105721320 0.070014940 0.623338650 0.711189730 0.933384960 0.173874950 0.101106750 0.183998610 0.175678460 0.654298740 0.944991930 0.621615250 0.523913150 0.514053660 0.594345690 0.152065220 0.433585150 0.174696300 0.600912790 0.683493880 0.174103920 0.155717800 0.762584360 0.594174900 0.104748780 0.433318700 0.173963090 0.101223650 0.683699190 0.175384020 0.654418000 0.437196560 0.751834820 0.654921350 0.449384040 0.687071200 0.644867080 0.793322340 0.678976650 0.719159840 0.292803640 0.678094380 0.380027680 0.548154290 0.680263340 0.878704390 0.136252750 0.667385720 0.571855970 0.433988150 0.789753910 0.661517880 0.566592490 0.690721820 0.490365530 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) 0.84906555 0.30761186 0.06288642 0.84969350 0.38520660 0.44449896 0.09901955 0.30735772 0.19263964 0.09903017 0.38347590 0.31759294 0.85721595 0.54156000 0.43722017 0.10443034 0.53799209 0.30764180 0.84883082 0.45880119 0.06605079 0.84540938 0.22969290 0.44206883 0.09987074 0.45869513 0.19282196 0.09523571 0.22895199 0.31389472 0.33832144 0.66141907 0.51909873 0.84949091 0.30795684 0.56495906 0.84946178 0.38422577 0.93914849 0.09932610 0.30892231 0.69412959 0.10006045 0.38735786 0.81298498 0.85052825 0.53715456 0.94939698 0.10095244 0.54201206 0.82445291 0.85093987 0.46410549 0.56140102 0.84542629 0.22895822 0.94254595 0.10012722 0.46622361 0.69199597 0.09558179 0.23000328 0.81502124 0.34908892 0.30762023 0.06293808 0.34944760 0.38546012 0.44389548 0.59911342 0.30772439 0.19260065 0.60006878 0.38369540 0.31814325 0.35564792 0.54147970 0.43309426 0.60662550 0.53958377 0.31006225 0.35214462 0.45873392 0.06783244 0.34526406 0.22949361 0.44186677 0.60179207 0.45977343 0.19613546 0.59540014 0.22931370 0.31398106 0.34887995 0.30792466 0.56470225 0.35034063 0.38441905 0.93976877 0.59909336 0.30834172 0.69352085 0.59977146 0.38637211 0.81240209 0.34968789 0.53674959 0.95151666 0.59874686 0.53992228 0.82369643 0.35051907 0.46490997 0.56182866 0.34557458 0.22893965 0.94266427 0.60082614 0.46459297 0.69162037 0.59543109 0.22965620 0.81480341 0.59854194 0.65957697 0.74454043 0.36512654 0.59625707 0.51476301 0.11198447 0.58958283 0.21014290 0.33448141 0.17806111 0.54066079 0.08415087 0.17721185 0.21599263 0.36421539 0.58899636 0.04656295 0.13052483 0.60325560 0.77547266 0.33431409 0.17738038 0.04102359 0.08448262 0.17933534 0.71415933 0.86236278 0.59241310 0.53385084 0.61452687 0.59106150 0.21223493 0.83423075 0.17832845 0.54101324 0.58453358 0.17763251 0.21591778 0.86163691 0.58975328 0.04394286 0.59747217 0.59544300 0.74527414 0.83443213 0.17739920 0.04088796 0.58434895 0.17877659 0.71451422 0.01227665 0.59363010 0.14995815 0.93343515 0.17514062 0.60127058 0.18314939 0.17374040 0.15580803 0.26351331 0.59379004 0.10572132 0.07001494 0.62333865 0.71118973 0.93338496 0.17387495 0.10110675 0.18399861 0.17567846 0.65429874 0.94499193 0.62161525 0.52391315 0.51405366 0.59434569 0.15206522 0.43358515 0.17469630 0.60091279 0.68349388 0.17410392 0.15571780 0.76258436 0.59417490 0.10474878 0.43331870 0.17396309 0.10122365 0.68369919 0.17538402 0.65441800 0.43719656 0.75183482 0.65492135 0.44938404 0.68707120 0.64486708 0.79332234 0.67897665 0.71915984 0.29280364 0.67809438 0.38002768 0.54815429 0.68026334 0.87870439 0.13625275 0.66738572 0.57185597 0.43398815 0.78975391 0.66151788 0.56659249 0.69072182 0.49036553 position of ions in cartesian coordinates (Angst): 6.50647422 7.79063949 0.68151648 6.51128626 9.75581939 4.81715080 0.75879671 7.78420309 2.08768586 0.75887810 9.71198734 3.44183726 6.56893155 13.71565687 4.73826866 0.80026014 13.62529527 3.33399417 6.50467546 11.61969070 0.71580958 6.47845662 5.81724832 4.79081485 0.76531947 11.61700460 2.08966171 0.72980077 5.79848389 3.40175869 2.59259103 16.75123165 5.62560790 6.50973379 7.79937652 6.12260822 6.50951057 9.73097870 10.17779636 0.76114584 7.82382821 7.52246284 0.76677323 9.81030263 8.81052960 6.51768303 13.60408382 10.28886192 0.77360864 13.72710583 8.93481054 6.52083732 11.75402846 6.08404882 6.47858620 5.79864167 10.21461552 0.76728490 11.80767239 7.49934025 0.73245281 5.82510907 8.83259708 2.67510330 7.79085147 0.68207634 2.67785190 9.76224009 4.81061073 4.59106605 7.79348945 2.08726332 4.59838707 9.71754644 3.44780112 2.72536558 13.71362318 4.69355510 4.64863187 13.66560648 3.36022522 2.69851944 11.61798700 0.73511779 2.64579302 5.81220107 4.78862507 4.61159281 11.64431384 2.12557098 4.56261081 5.80764463 3.40269438 2.67350194 7.79856152 6.11982511 2.68469528 9.73587374 10.18451850 4.59091233 7.80912407 7.51586577 4.59610868 9.78533733 8.80421267 2.67969327 13.59382747 10.31183344 4.58825706 13.67417965 8.92661237 2.68606269 11.77440288 6.08868326 2.64817256 5.79817136 10.21589779 4.60419079 11.76637448 7.49526977 4.56284799 5.81631885 8.83023640 4.58668674 16.70457826 8.06877822 2.79800119 15.10092581 5.57862058 0.85814819 14.93189267 2.27737324 2.56316449 4.50961128 5.85928155 0.64485653 4.48810276 2.34076829 2.79101896 14.91703961 0.50461480 1.00022482 15.27817198 8.40399884 2.56188230 4.49237098 0.44458331 0.64739877 4.54188269 7.73953034 6.60837222 15.00357265 5.78548035 4.70918086 14.96934176 2.30004512 6.39279366 4.51638199 5.86310115 4.47933928 4.49875647 2.33995712 6.60280981 14.93620952 0.47622020 4.57848899 15.08030851 8.07672963 6.39433686 4.49284762 0.44311345 4.47792444 4.52773167 7.74337638 0.09407720 15.03439464 1.62513546 7.15300690 4.43564637 6.51612561 1.40349209 4.40018412 1.68853213 2.01932885 15.03844531 1.14572943 0.53653149 15.78679932 7.70734801 7.15262229 4.40359176 1.09572014 1.40999975 4.44926781 7.09080556 7.24156766 15.74315214 5.67778302 3.93924460 15.05251781 1.64797033 3.32260636 4.42439343 6.51224814 5.23768195 4.40939070 1.68755429 5.84376021 15.04819235 1.13518976 3.32056453 4.40582401 1.09698701 5.23925526 4.44181077 7.09209801 3.35028096 19.04111902 7.09755295 3.44367484 17.40090263 6.98859221 6.07930842 17.19589843 7.79372217 2.24378357 17.17355389 4.11845878 4.20056114 17.22848540 9.52274794 1.04411845 16.90234422 6.19735183 3.32569459 20.00146548 7.16904126 4.34185491 17.49335896 5.31421874 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2355 Maximum index for augmentation-charges 4210 (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) : 0.2101791E+04 (-0.1160283E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -37774.71323633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11178175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01412128 eigenvalues EBANDS = -531.52502903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.79094076 eV energy without entropy = 2101.77681949 energy(sigma->0) = 2101.78623367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239808E+04 (-0.2150541E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -37774.71323633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11178175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01773753 eigenvalues EBANDS = -2771.33628994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.01670390 eV energy without entropy = -138.03444143 energy(sigma->0) = -138.02261641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3263719E+03 (-0.3214363E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -37774.71323633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11178175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03089127 eigenvalues EBANDS = -3097.65952113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.38856388 eV energy without entropy = -464.35767261 energy(sigma->0) = -464.37826679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1273649E+02 (-0.1268916E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -37774.71323633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11178175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03082148 eigenvalues EBANDS = -3110.39608491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.12505787 eV energy without entropy = -477.09423639 energy(sigma->0) = -477.11478405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4911583E+00 (-0.4908687E+00) number of electron 326.0000024 magnetization augmentation part 12.2358275 magnetization Broyden mixing: rms(total) = 0.42859E+01 rms(broyden)= 0.42825E+01 rms(prec ) = 0.44812E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -37774.71323633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.11178175 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03086258 eigenvalues EBANDS = -3110.88720208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.61621614 eV energy without entropy = -477.58535357 energy(sigma->0) = -477.60592862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2906368E+02 (-0.1479721E+02) number of electron 326.0000009 magnetization augmentation part 9.3643576 magnetization Broyden mixing: rms(total) = 0.27165E+01 rms(broyden)= 0.27141E+01 rms(prec ) = 0.27709E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8962 0.8962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38183.42750201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58906738 PAW double counting = 19891.26691534 -19222.38895694 entropy T*S EENTRO = 0.03370622 eigenvalues EBANDS = -2693.32358989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.55253549 eV energy without entropy = -448.58624171 energy(sigma->0) = -448.56377090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2750049E+01 (-0.2564111E+01) number of electron 326.0000018 magnetization augmentation part 8.8502117 magnetization Broyden mixing: rms(total) = 0.12708E+01 rms(broyden)= 0.12705E+01 rms(prec ) = 0.13022E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0979 1.0979 1.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38225.03259194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30408190 PAW double counting = 26781.51091939 -26112.46298450 entropy T*S EENTRO = -0.02111404 eigenvalues EBANDS = -2652.79862140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80248617 eV energy without entropy = -445.78137213 energy(sigma->0) = -445.79544816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4646006E+00 (-0.1132692E+01) number of electron 326.0000035 magnetization augmentation part 9.4660749 magnetization Broyden mixing: rms(total) = 0.98151E+00 rms(broyden)= 0.97724E+00 rms(prec ) = 0.10934E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0428 1.5795 0.7744 0.7744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38231.37037533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.83105539 PAW double counting = 30669.12918275 -29999.36585197 entropy T*S EENTRO = -0.02140115 eigenvalues EBANDS = -2649.16752088 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26708677 eV energy without entropy = -446.24568562 energy(sigma->0) = -446.25995305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) :-0.9464968E-01 (-0.6000169E+00) number of electron 326.0000014 magnetization augmentation part 9.0928064 magnetization Broyden mixing: rms(total) = 0.64959E+00 rms(broyden)= 0.64338E+00 rms(prec ) = 0.70215E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 2.1924 0.8945 0.8945 0.4063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38259.58294740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75417534 PAW double counting = 32558.08343392 -31888.74605373 entropy T*S EENTRO = 0.00353865 eigenvalues EBANDS = -2623.57170764 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.36173645 eV energy without entropy = -446.36527509 energy(sigma->0) = -446.36291600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.3306434E+00 (-0.1284943E+00) number of electron 326.0000011 magnetization augmentation part 9.0237061 magnetization Broyden mixing: rms(total) = 0.54565E+00 rms(broyden)= 0.54532E+00 rms(prec ) = 0.60708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0935 2.2701 1.0194 1.0194 0.5792 0.5792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38287.69507931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25921713 PAW double counting = 34621.83005340 -33952.62046305 entropy T*S EENTRO = 0.00338966 eigenvalues EBANDS = -2597.50603535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.03109308 eV energy without entropy = -446.03448275 energy(sigma->0) = -446.03222297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.6249826E+00 (-0.5627590E-01) number of electron 326.0000014 magnetization augmentation part 9.0676838 magnetization Broyden mixing: rms(total) = 0.38021E+00 rms(broyden)= 0.38014E+00 rms(prec ) = 0.43455E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0820 2.3897 1.1391 1.1391 0.6906 0.6906 0.4431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38288.21622478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27633253 PAW double counting = 34603.06286644 -33933.57099162 entropy T*S EENTRO = 0.00759464 eigenvalues EBANDS = -2596.66351208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40611047 eV energy without entropy = -445.41370510 energy(sigma->0) = -445.40864201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.1369094E+00 (-0.1802804E+00) number of electron 326.0000024 magnetization augmentation part 9.2617829 magnetization Broyden mixing: rms(total) = 0.19905E+00 rms(broyden)= 0.19392E+00 rms(prec ) = 0.21813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 2.5145 1.3375 0.9790 0.9790 0.6514 0.6514 0.4363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38290.86945274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36630823 PAW double counting = 34587.07875189 -33917.46709084 entropy T*S EENTRO = -0.06529198 eigenvalues EBANDS = -2594.01025004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.26920106 eV energy without entropy = -445.20390908 energy(sigma->0) = -445.24743707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2000748E-01 (-0.1150550E-01) number of electron 326.0000019 magnetization augmentation part 9.1710729 magnetization Broyden mixing: rms(total) = 0.11638E+00 rms(broyden)= 0.11492E+00 rms(prec ) = 0.13190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 2.5163 1.3983 0.9505 0.9505 0.6614 0.6614 0.4599 0.2307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38293.57892786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68282387 PAW double counting = 34716.99857930 -34047.42920948 entropy T*S EENTRO = -0.01904402 eigenvalues EBANDS = -2591.64125476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28920854 eV energy without entropy = -445.27016452 energy(sigma->0) = -445.28286053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1149073E-01 (-0.1512290E-02) number of electron 326.0000019 magnetization augmentation part 9.1749308 magnetization Broyden mixing: rms(total) = 0.77538E-01 rms(broyden)= 0.77535E-01 rms(prec ) = 0.88680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1234 2.4481 2.4481 0.9492 0.9492 0.7950 0.7950 0.6588 0.6588 0.4084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38293.95756080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.69062068 PAW double counting = 34710.30265685 -34040.72520092 entropy T*S EENTRO = -0.02156371 eigenvalues EBANDS = -2591.26449433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27771781 eV energy without entropy = -445.25615410 energy(sigma->0) = -445.27052991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1286618E-02 (-0.1417611E-02) number of electron 326.0000021 magnetization augmentation part 9.2145489 magnetization Broyden mixing: rms(total) = 0.60406E-01 rms(broyden)= 0.59254E-01 rms(prec ) = 0.66349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.6671 2.3925 1.0489 1.0489 0.8607 0.8607 0.6313 0.6313 0.6306 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38295.24081491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74596730 PAW double counting = 34619.98487477 -33950.36562379 entropy T*S EENTRO = -0.04711419 eigenvalues EBANDS = -2590.05411803 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27900443 eV energy without entropy = -445.23189024 energy(sigma->0) = -445.26329970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.8821644E-03 (-0.5671020E-03) number of electron 326.0000020 magnetization augmentation part 9.1878388 magnetization Broyden mixing: rms(total) = 0.26076E-01 rms(broyden)= 0.25563E-01 rms(prec ) = 0.30466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0834 2.6806 2.4482 1.0910 1.0910 0.8815 0.8815 0.6600 0.6600 0.5549 0.5549 0.4132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38296.10650899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81959186 PAW double counting = 34649.05281465 -33979.45200801 entropy T*S EENTRO = -0.03111718 eigenvalues EBANDS = -2589.26048335 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27988660 eV energy without entropy = -445.24876942 energy(sigma->0) = -445.26951420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2089615E-02 (-0.2882124E-03) number of electron 326.0000019 magnetization augmentation part 9.1809812 magnetization Broyden mixing: rms(total) = 0.40666E-01 rms(broyden)= 0.40606E-01 rms(prec ) = 0.46769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1414 2.9395 2.4584 1.1410 1.1410 1.1037 1.1037 0.7298 0.7298 0.6150 0.6150 0.7101 0.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38296.61729089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84398687 PAW double counting = 34654.75250115 -33985.15978946 entropy T*S EENTRO = -0.02844742 eigenvalues EBANDS = -2588.77076089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28197621 eV energy without entropy = -445.25352879 energy(sigma->0) = -445.27249374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.1010309E-02 (-0.2115432E-03) number of electron 326.0000021 magnetization augmentation part 9.2068766 magnetization Broyden mixing: rms(total) = 0.30695E-01 rms(broyden)= 0.30086E-01 rms(prec ) = 0.34644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 2.9274 2.4566 1.2281 1.2281 1.1501 1.1501 0.7281 0.7281 0.6142 0.6142 0.6793 0.4078 0.4670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38296.92463662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84116406 PAW double counting = 34637.21775156 -33967.61601220 entropy T*S EENTRO = -0.04261134 eigenvalues EBANDS = -2588.45646639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28298652 eV energy without entropy = -445.24037518 energy(sigma->0) = -445.26878274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1023615E-02 (-0.1053884E-03) number of electron 326.0000021 magnetization augmentation part 9.2061291 magnetization Broyden mixing: rms(total) = 0.24360E-01 rms(broyden)= 0.24355E-01 rms(prec ) = 0.27924E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 2.8464 2.4582 1.5245 1.5245 1.1411 1.1411 0.8526 0.8526 0.6939 0.6939 0.6024 0.6024 0.7428 0.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.17444452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85155570 PAW double counting = 34643.54309871 -33973.94835754 entropy T*S EENTRO = -0.04125060 eigenvalues EBANDS = -2588.21243630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28401013 eV energy without entropy = -445.24275953 energy(sigma->0) = -445.27025993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.1038321E-02 (-0.4385036E-04) number of electron 326.0000020 magnetization augmentation part 9.2027550 magnetization Broyden mixing: rms(total) = 0.16094E-01 rms(broyden)= 0.16082E-01 rms(prec ) = 0.18626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1736 3.2934 2.3676 1.7603 1.7603 1.1100 1.1100 0.9264 0.9264 0.7112 0.7112 0.6062 0.6062 0.6528 0.6528 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.28973115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85873889 PAW double counting = 34651.33893652 -33981.75527076 entropy T*S EENTRO = -0.03969252 eigenvalues EBANDS = -2588.09585385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28504845 eV energy without entropy = -445.24535593 energy(sigma->0) = -445.27181761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.1016646E-02 (-0.5381277E-04) number of electron 326.0000020 magnetization augmentation part 9.1941205 magnetization Broyden mixing: rms(total) = 0.10083E-01 rms(broyden)= 0.98010E-02 rms(prec ) = 0.11056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1778 3.4510 2.5211 2.0869 1.3785 0.9261 0.9261 1.0857 1.0857 0.6065 0.6065 0.7022 0.7022 0.8499 0.8499 0.6582 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.45139807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87756038 PAW double counting = 34661.93223650 -33992.35528907 entropy T*S EENTRO = -0.03465103 eigenvalues EBANDS = -2587.95234823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28606510 eV energy without entropy = -445.25141408 energy(sigma->0) = -445.27451476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.6032492E-03 (-0.2479662E-04) number of electron 326.0000020 magnetization augmentation part 9.1991840 magnetization Broyden mixing: rms(total) = 0.74641E-02 rms(broyden)= 0.73904E-02 rms(prec ) = 0.86937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 3.2837 3.0166 2.5301 1.3106 1.3106 1.1021 1.1021 1.1289 1.0306 0.6083 0.6083 0.7126 0.7126 0.7776 0.7776 0.6913 0.4090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.44028931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87345041 PAW double counting = 34659.16311479 -33989.58285317 entropy T*S EENTRO = -0.03807484 eigenvalues EBANDS = -2587.95984065 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28666835 eV energy without entropy = -445.24859351 energy(sigma->0) = -445.27397674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8603692E-03 (-0.3757159E-04) number of electron 326.0000020 magnetization augmentation part 9.1968665 magnetization Broyden mixing: rms(total) = 0.31547E-02 rms(broyden)= 0.31083E-02 rms(prec ) = 0.33345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 3.5579 3.5579 2.4974 1.4228 1.4228 0.9768 0.9768 1.1414 1.1414 0.6075 0.6075 0.7112 0.7112 0.8103 0.8103 0.4090 0.7666 0.6251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.32945693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87444704 PAW double counting = 34661.61017927 -33992.02755395 entropy T*S EENTRO = -0.03641795 eigenvalues EBANDS = -2588.07655062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28752872 eV energy without entropy = -445.25111077 energy(sigma->0) = -445.27538940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.2613667E-03 (-0.5059593E-05) number of electron 326.0000020 magnetization augmentation part 9.1965242 magnetization Broyden mixing: rms(total) = 0.25062E-02 rms(broyden)= 0.24962E-02 rms(prec ) = 0.26592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 4.7853 3.1605 2.5190 1.7297 1.7297 1.0445 1.0445 1.1447 1.1447 0.6079 0.6079 0.7120 0.7120 0.8544 0.8544 0.4090 0.6789 0.6789 0.6883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.18153342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87012936 PAW double counting = 34660.83334447 -33991.25047235 entropy T*S EENTRO = -0.03616002 eigenvalues EBANDS = -2588.22092255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28779009 eV energy without entropy = -445.25163007 energy(sigma->0) = -445.27573675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1540785E-03 (-0.1212806E-04) number of electron 326.0000020 magnetization augmentation part 9.1961130 magnetization Broyden mixing: rms(total) = 0.26999E-02 rms(broyden)= 0.26950E-02 rms(prec ) = 0.29639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 5.4857 2.8333 2.4790 1.8766 1.8766 1.0203 1.0203 1.1420 1.1420 0.8874 0.8874 0.6080 0.6080 0.4090 0.7202 0.7202 0.7480 0.7480 0.6631 0.6631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.11420568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87062741 PAW double counting = 34659.71764506 -33990.13556339 entropy T*S EENTRO = -0.03591922 eigenvalues EBANDS = -2588.28835277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28794416 eV energy without entropy = -445.25202495 energy(sigma->0) = -445.27597109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2552697E-04 (-0.9392223E-06) number of electron 326.0000020 magnetization augmentation part 9.1965160 magnetization Broyden mixing: rms(total) = 0.14452E-02 rms(broyden)= 0.14422E-02 rms(prec ) = 0.15435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 6.1222 3.0291 2.4438 1.9600 1.9600 1.0066 1.0066 1.2805 1.0873 1.0873 0.9467 0.9467 0.9689 0.6078 0.6078 0.7131 0.7131 0.4090 0.7000 0.7000 0.6848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.11135319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87095857 PAW double counting = 34658.49084311 -33988.90833798 entropy T*S EENTRO = -0.03618773 eigenvalues EBANDS = -2588.29171690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28796969 eV energy without entropy = -445.25178196 energy(sigma->0) = -445.27590712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.6750776E-04 (-0.1353724E-05) number of electron 326.0000020 magnetization augmentation part 9.1967335 magnetization Broyden mixing: rms(total) = 0.95791E-03 rms(broyden)= 0.95766E-03 rms(prec ) = 0.10631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 6.8009 2.9572 2.3838 2.1739 2.1739 1.0087 1.0087 1.2516 1.2516 1.0750 1.0750 0.6079 0.6079 0.4090 0.7144 0.7144 0.8623 0.8623 0.7699 0.7699 0.6666 0.6666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38297.00177542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86828908 PAW double counting = 34656.64089458 -33987.05710112 entropy T*S EENTRO = -0.03617172 eigenvalues EBANDS = -2588.39999702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28803720 eV energy without entropy = -445.25186548 energy(sigma->0) = -445.27597996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1291139E-04 (-0.2958590E-06) number of electron 326.0000020 magnetization augmentation part 9.1968586 magnetization Broyden mixing: rms(total) = 0.42033E-03 rms(broyden)= 0.41728E-03 rms(prec ) = 0.45913E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 6.9162 2.8828 2.4475 2.2844 2.2844 1.2598 1.2598 1.0077 1.0077 1.1386 1.1386 0.6079 0.6079 0.4090 0.7123 0.7123 0.8060 0.8060 0.8540 0.8540 0.7036 0.7036 0.6623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38296.98160451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86841692 PAW double counting = 34656.44553478 -33986.86173893 entropy T*S EENTRO = -0.03628225 eigenvalues EBANDS = -2588.42020054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28805011 eV energy without entropy = -445.25176786 energy(sigma->0) = -445.27595603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1243397E-04 (-0.1264307E-06) number of electron 326.0000020 magnetization augmentation part 9.1969425 magnetization Broyden mixing: rms(total) = 0.18670E-03 rms(broyden)= 0.18489E-03 rms(prec ) = 0.20902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 7.5585 3.0050 3.0050 2.5221 1.6714 1.6714 1.3397 1.3397 1.0115 1.0115 1.1091 1.1091 0.6079 0.6079 0.4090 0.7138 0.7138 0.8607 0.8607 0.8420 0.8420 0.7118 0.7118 0.6650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38296.94409928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86784398 PAW double counting = 34656.26537080 -33986.68135872 entropy T*S EENTRO = -0.03632033 eigenvalues EBANDS = -2588.45732341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28806255 eV energy without entropy = -445.25174222 energy(sigma->0) = -445.27595577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1459857E-04 (-0.1530523E-06) number of electron 326.0000020 magnetization augmentation part 9.1969510 magnetization Broyden mixing: rms(total) = 0.17355E-03 rms(broyden)= 0.17342E-03 rms(prec ) = 0.19146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 7.6065 3.1633 3.1633 2.4587 1.8069 1.8069 1.0083 1.0083 1.1756 1.1756 1.1661 1.1661 0.9713 0.9713 0.6079 0.6079 0.4090 0.7134 0.7134 0.8363 0.8363 0.7319 0.7319 0.6693 0.6693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38296.89552188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86722793 PAW double counting = 34656.21864644 -33986.63465933 entropy T*S EENTRO = -0.03632136 eigenvalues EBANDS = -2588.50527335 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28807714 eV energy without entropy = -445.25175578 energy(sigma->0) = -445.27597002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3890356E-05 (-0.3925527E-07) number of electron 326.0000020 magnetization augmentation part 9.1969510 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23597.81595021 -Hartree energ DENC = -38296.88368882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86718768 PAW double counting = 34656.22472980 -33986.64073661 entropy T*S EENTRO = -0.03634728 eigenvalues EBANDS = -2588.51705024 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28808103 eV energy without entropy = -445.25173376 energy(sigma->0) = -445.27596527 -------------------------------------------------------------------------------------------------------- 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 -89.7061 2 -89.7325 3 -89.7015 4 -89.7010 5 -89.8614 6 -89.8402 7 -89.5618 8 -90.0524 9 -89.5727 10 -90.0448 11 -90.6679 12 -89.6768 13 -89.7156 14 -89.6970 15 -89.7923 16 -89.8126 17 -89.8495 18 -89.6900 19 -90.0395 20 -89.7368 21 -90.0538 22 -89.7031 23 -89.7609 24 -89.7063 25 -89.7017 26 -89.9097 27 -89.8287 28 -89.5398 29 -90.0593 30 -89.5696 31 -90.0455 32 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----------------------------------------------------------------------------------- 6.50647 7.79064 0.68152 0.003415 -0.008786 -0.006858 6.51129 9.75582 4.81715 0.006420 0.000816 0.018080 0.75880 7.78420 2.08769 0.005190 0.002850 0.015327 0.75888 9.71199 3.44184 0.015830 -0.000655 -0.001588 6.56893 13.71566 4.73827 0.046596 0.040525 0.053961 0.80026 13.62530 3.33399 -0.043964 0.016810 -0.062950 6.50468 11.61969 0.71581 0.037002 0.005379 -0.016285 6.47846 5.81725 4.79081 0.000308 0.001403 0.014489 0.76532 11.61700 2.08966 0.008748 0.034630 0.063634 0.72980 5.79848 3.40176 0.000810 -0.001831 -0.009633 2.59259 16.75123 5.62561 0.580021 -0.349113 -0.207922 6.50973 7.79938 6.12261 0.001769 -0.001162 -0.012505 6.50951 9.73098 10.17780 0.013586 -0.000551 0.010174 0.76115 7.82383 7.52246 0.006008 0.018782 0.014843 0.76677 9.81030 8.81053 0.011294 0.030121 -0.051366 6.51768 13.60408 10.28886 -0.045574 0.050142 0.026581 0.77361 13.72711 8.93481 0.081793 0.372552 -0.062130 6.52084 11.75403 6.08405 0.003728 -0.006347 0.028353 6.47859 5.79864 10.21462 -0.000309 -0.000148 0.010865 0.76728 11.80767 7.49934 0.010416 0.003024 -0.015015 0.73245 5.82511 8.83260 0.001057 0.006683 -0.012111 2.67510 7.79085 0.68208 -0.000942 -0.004442 -0.011017 2.67785 9.76224 4.81061 -0.010814 0.068327 0.065865 4.59107 7.79349 2.08726 -0.001945 -0.001603 0.012450 4.59839 9.71755 3.44780 -0.013367 0.022103 -0.009330 2.72537 13.71362 4.69356 0.009812 0.179825 0.116152 4.64863 13.66561 3.36023 0.086809 -0.021968 -0.120654 2.69852 11.61799 0.73512 -0.003300 -0.024626 -0.009059 2.64579 5.81220 4.78863 0.002342 0.018344 0.016115 4.61159 11.64431 2.12557 0.028515 0.001288 -0.020724 4.56261 5.80764 3.40269 0.000251 -0.008860 -0.006672 2.67350 7.79856 6.11983 0.001961 0.037097 -0.031067 2.68470 9.73587 10.18452 -0.009375 -0.017683 0.010497 4.59091 7.80912 7.51587 -0.006229 -0.002224 0.011807 4.59611 9.78534 8.80421 -0.007786 -0.004220 -0.018009 2.67969 13.59383 10.31183 0.073813 -0.006707 0.053348 4.58826 13.67418 8.92661 0.001658 -0.183550 0.095754 2.68606 11.77440 6.08868 -0.009026 -0.032859 0.007091 2.64817 5.79817 10.21590 0.001060 0.001668 0.011566 4.60419 11.76637 7.49527 -0.021220 0.026334 0.008556 4.56285 5.81632 8.83024 0.000686 -0.002498 -0.014851 4.58669 16.70458 8.06878 -0.003335 0.253045 0.077834 2.79800 15.10093 5.57862 -0.041708 0.146462 0.045056 0.85815 14.93189 2.27737 0.004270 -0.009565 0.014847 2.56316 4.50961 5.85928 0.007588 0.014100 0.002952 0.64486 4.48810 2.34077 0.006771 0.000170 -0.001871 2.79102 14.91704 0.50461 -0.010500 -0.038133 0.002766 1.00022 15.27817 8.40400 0.036200 -0.323383 -0.059959 2.56188 4.49237 0.44458 0.005946 -0.000823 0.003481 0.64740 4.54188 7.73953 0.006845 0.000823 -0.002517 6.60837 15.00357 5.78548 0.013023 -0.138388 -0.000367 4.70918 14.96934 2.30005 0.012334 -0.042158 -0.004811 6.39279 4.51638 5.86310 0.007013 -0.000644 0.001421 4.47934 4.49876 2.33996 0.004989 -0.003161 -0.004478 6.60281 14.93621 0.47622 -0.033122 -0.010619 0.021155 4.57849 15.08031 8.07673 -0.000815 0.017101 -0.095716 6.39434 4.49285 0.44311 0.004514 -0.002595 0.003408 4.47792 4.52773 7.74338 0.008912 0.000050 -0.001563 0.09408 15.03439 1.62514 -0.021236 -0.023011 0.001472 7.15301 4.43565 6.51613 -0.004874 0.000168 -0.005316 1.40349 4.40018 1.68853 -0.003928 0.000491 0.003126 2.01933 15.03845 1.14573 0.001655 0.024013 0.007124 0.53653 15.78680 7.70735 -0.012447 -0.141614 0.134154 7.15262 4.40359 1.09572 -0.002967 0.000183 -0.004599 1.41000 4.44927 7.09081 -0.004272 0.002365 0.004069 7.24157 15.74315 5.67778 -0.040663 0.098448 -0.121009 3.93924 15.05252 1.64797 0.002287 0.010202 0.024247 3.32261 4.42439 6.51225 -0.002828 0.005664 -0.005621 5.23768 4.40939 1.68755 -0.003459 0.000519 0.002419 5.84376 15.04819 1.13519 0.000934 0.005185 -0.013450 3.32056 4.40582 1.09699 -0.003228 -0.000469 -0.003138 5.23926 4.44181 7.09210 -0.003410 -0.002433 0.003551 3.35028 19.04112 7.09755 -0.005465 -0.175948 0.074986 3.44367 17.40090 6.98859 -0.223769 0.055241 0.407366 6.07931 17.19590 7.79372 -0.099538 -0.020558 -0.091261 2.24378 17.17355 4.11846 -0.081306 0.244302 -0.081133 4.20056 17.22849 9.52275 -0.031084 -0.042459 0.100953 1.04412 16.90234 6.19735 -0.093438 -0.049605 -0.015409 3.32569 20.00147 7.16904 -0.038798 0.468114 0.024230 4.34185 17.49336 5.31422 -0.224136 -0.579951 -0.414159 ----------------------------------------------------------------------------------- total drift: 0.056220 0.005948 0.087704 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.2880810340 eV energy without entropy= -445.2517337566 energy(sigma->0) = -445.27596527 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.705 0.921 0.162 1.787 6 0.710 0.925 0.152 1.786 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.601 0.899 0.464 1.964 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.725 0.923 0.057 1.705 15 0.724 0.917 0.059 1.700 16 0.712 0.926 0.151 1.789 17 0.705 0.915 0.165 1.785 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.692 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.724 0.922 0.060 1.705 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.919 0.170 1.793 27 0.711 0.924 0.152 1.787 28 0.726 0.942 0.060 1.728 29 0.706 0.914 0.148 1.768 30 0.726 0.937 0.059 1.722 31 0.706 0.916 0.148 1.771 32 0.725 0.925 0.057 1.706 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.711 0.928 0.152 1.791 37 0.705 0.917 0.169 1.791 38 0.725 0.915 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.627 0.957 0.490 2.075 43 1.236 2.964 0.005 4.205 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.243 2.942 0.009 4.194 49 1.247 2.931 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.941 0.010 4.195 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.191 56 1.236 2.978 0.005 4.220 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 0.137 0.006 0.000 0.143 63 0.145 0.006 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.007 0.001 0.145 74 1.029 2.024 0.008 3.060 75 1.474 3.750 0.006 5.230 76 1.474 3.752 0.006 5.232 77 1.475 3.748 0.006 5.229 78 1.471 3.754 0.004 5.229 79 1.471 3.751 0.007 5.229 80 1.493 3.637 0.003 5.133 -------------------------------------------------- tot 61.82 110.32 5.00 177.14 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 795.206 User time (sec): 793.315 System time (sec): 1.892 Elapsed time (sec): 795.305 Maximum memory used (kb): 1603940. Average memory used (kb): N/A Minor page faults: 172131 Major page faults: 0 Voluntary context switches: 8466