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 15:23:14 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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.325 0.656 0.520- 76 1.57 43 1.59 78 1.60 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.35 20 2.40 18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38 24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38 25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36 26 0.354 0.539 0.432- 43 1.67 27 2.34 6 2.35 38 2.38 27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.459 0.068- 33 2.35 36 2.35 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.459 0.194- 25 2.35 7 2.35 28 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.348 0.537 0.950- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.596 0.540 0.824- 56 1.69 36 2.35 16 2.36 40 2.39 38 0.350 0.464 0.564- 40 2.37 20 2.37 23 2.38 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.608 0.659 0.739- 75 1.59 77 1.59 56 1.59 74 1.81 43 0.356 0.594 0.519- 11 1.59 26 1.67 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.136 0.601 0.760- 63 0.97 17 1.68 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.00 21 1.69 51 0.854 0.594 0.529- 66 0.97 5 1.68 52 0.614 0.591 0.212- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.591 0.597 0.743- 42 1.59 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.00 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.042 0.622 0.726- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.00 66 0.944 0.621 0.522- 51 0.97 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 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 0.683 0.175 0.655- 58 1.00 73 0.432 0.753 0.656- 79 0.91 74 0.482 0.688 0.614- 80 1.43 11 1.77 42 1.81 75 0.804 0.678 0.720- 42 1.59 76 0.343 0.678 0.385- 11 1.57 77 0.549 0.681 0.870- 42 1.59 78 0.130 0.670 0.563- 11 1.60 79 0.420 0.788 0.676- 73 0.91 80 0.583 0.719 0.529- 74 1.43 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) 0.848583010 0.307316330 0.063365030 0.849126150 0.385153500 0.443978090 0.098557990 0.307124970 0.192419990 0.098615470 0.383315500 0.318192420 0.855804190 0.540880250 0.435939610 0.103209850 0.537424170 0.307799380 0.848444420 0.458595260 0.066130000 0.845130480 0.229496950 0.441969760 0.099486410 0.458479490 0.191579160 0.094952050 0.228732410 0.314108160 0.324790350 0.656117340 0.519956760 0.849015330 0.307790700 0.565098970 0.849218160 0.383879380 0.938595390 0.098810650 0.308372140 0.693564420 0.099643000 0.386563610 0.813431030 0.849300600 0.537433330 0.947950560 0.100099040 0.541758080 0.824374500 0.850395350 0.464011860 0.562506840 0.845137800 0.228707840 0.942456700 0.099086780 0.465570180 0.692038740 0.095218100 0.229632520 0.815104890 0.348706080 0.307306470 0.063417550 0.349234790 0.385015920 0.443335040 0.598674920 0.307394840 0.192502140 0.599693020 0.383386350 0.318632070 0.354465990 0.539264570 0.432466620 0.606493910 0.538790470 0.309779960 0.351291110 0.458564640 0.067594180 0.345020830 0.229281280 0.441783880 0.600741970 0.459208760 0.194367770 0.595125830 0.228986350 0.314135260 0.348484970 0.307596790 0.564954590 0.349871070 0.384033960 0.939191490 0.598737060 0.308062360 0.692965280 0.599436090 0.386075530 0.812863220 0.347617500 0.536648780 0.950386500 0.596235510 0.539784760 0.824143250 0.349792120 0.463738380 0.563745950 0.345136170 0.228701400 0.942609310 0.600584760 0.464579690 0.691372050 0.595066230 0.229434370 0.815029400 0.607958870 0.659267270 0.738920200 0.355933950 0.593932740 0.518749390 0.111830640 0.589988760 0.211529610 0.334113270 0.177860720 0.540986640 0.083807970 0.176948230 0.215931620 0.363479250 0.589084930 0.046394110 0.136351530 0.601390480 0.760392570 0.333936840 0.177034850 0.041100320 0.084143950 0.178775330 0.714370760 0.853858950 0.594058290 0.529262890 0.613727660 0.590626110 0.212020250 0.833935650 0.178147290 0.541348010 0.584146090 0.177218830 0.215896440 0.861880960 0.589826240 0.044237000 0.591335870 0.596614940 0.742590930 0.834054410 0.177074290 0.041017720 0.583984520 0.178464860 0.714598680 0.012317680 0.593378880 0.150788390 0.933186760 0.174974350 0.601486010 0.182843750 0.173558700 0.155834740 0.262842280 0.593457440 0.105583990 0.042132440 0.622202450 0.726188860 0.933026130 0.173675090 0.101181970 0.183594750 0.175331370 0.654481240 0.943642020 0.620912870 0.521781850 0.513521850 0.593712890 0.151485550 0.433238760 0.174610950 0.601173190 0.683090520 0.173785870 0.155731800 0.762520920 0.593795550 0.104823340 0.432964160 0.173693340 0.101219360 0.683365430 0.175172330 0.654581020 0.431889240 0.753063650 0.656051560 0.482130690 0.687684310 0.613969310 0.804068850 0.677670150 0.719829550 0.342555700 0.677768060 0.384691800 0.548874690 0.681469670 0.869535940 0.129579540 0.669546840 0.563141750 0.420460120 0.787922130 0.676384670 0.582680820 0.718521760 0.529122390 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) 0.84858301 0.30731633 0.06336503 0.84912615 0.38515350 0.44397809 0.09855799 0.30712497 0.19241999 0.09861547 0.38331550 0.31819242 0.85580419 0.54088025 0.43593961 0.10320985 0.53742417 0.30779938 0.84844442 0.45859526 0.06613000 0.84513048 0.22949695 0.44196976 0.09948641 0.45847949 0.19157916 0.09495205 0.22873241 0.31410816 0.32479035 0.65611734 0.51995676 0.84901533 0.30779070 0.56509897 0.84921816 0.38387938 0.93859539 0.09881065 0.30837214 0.69356442 0.09964300 0.38656361 0.81343103 0.84930060 0.53743333 0.94795056 0.10009904 0.54175808 0.82437450 0.85039535 0.46401186 0.56250684 0.84513780 0.22870784 0.94245670 0.09908678 0.46557018 0.69203874 0.09521810 0.22963252 0.81510489 0.34870608 0.30730647 0.06341755 0.34923479 0.38501592 0.44333504 0.59867492 0.30739484 0.19250214 0.59969302 0.38338635 0.31863207 0.35446599 0.53926457 0.43246662 0.60649391 0.53879047 0.30977996 0.35129111 0.45856464 0.06759418 0.34502083 0.22928128 0.44178388 0.60074197 0.45920876 0.19436777 0.59512583 0.22898635 0.31413526 0.34848497 0.30759679 0.56495459 0.34987107 0.38403396 0.93919149 0.59873706 0.30806236 0.69296528 0.59943609 0.38607553 0.81286322 0.34761750 0.53664878 0.95038650 0.59623551 0.53978476 0.82414325 0.34979212 0.46373838 0.56374595 0.34513617 0.22870140 0.94260931 0.60058476 0.46457969 0.69137205 0.59506623 0.22943437 0.81502940 0.60795887 0.65926727 0.73892020 0.35593395 0.59393274 0.51874939 0.11183064 0.58998876 0.21152961 0.33411327 0.17786072 0.54098664 0.08380797 0.17694823 0.21593162 0.36347925 0.58908493 0.04639411 0.13635153 0.60139048 0.76039257 0.33393684 0.17703485 0.04110032 0.08414395 0.17877533 0.71437076 0.85385895 0.59405829 0.52926289 0.61372766 0.59062611 0.21202025 0.83393565 0.17814729 0.54134801 0.58414609 0.17721883 0.21589644 0.86188096 0.58982624 0.04423700 0.59133587 0.59661494 0.74259093 0.83405441 0.17707429 0.04101772 0.58398452 0.17846486 0.71459868 0.01231768 0.59337888 0.15078839 0.93318676 0.17497435 0.60148601 0.18284375 0.17355870 0.15583474 0.26284228 0.59345744 0.10558399 0.04213244 0.62220245 0.72618886 0.93302613 0.17367509 0.10118197 0.18359475 0.17533137 0.65448124 0.94364202 0.62091287 0.52178185 0.51352185 0.59371289 0.15148555 0.43323876 0.17461095 0.60117319 0.68309052 0.17378587 0.15573180 0.76252092 0.59379555 0.10482334 0.43296416 0.17369334 0.10121936 0.68336543 0.17517233 0.65458102 0.43188924 0.75306365 0.65605156 0.48213069 0.68768431 0.61396931 0.80406885 0.67767015 0.71982955 0.34255570 0.67776806 0.38469180 0.54887469 0.68146967 0.86953594 0.12957954 0.66954684 0.56314175 0.42046012 0.78792213 0.67638467 0.58268082 0.71852176 0.52912239 position of ions in cartesian coordinates (Angst): 6.50277646 7.78315484 0.68670331 6.50693860 9.75447457 4.81150600 0.75525973 7.77830842 2.08530546 0.75570021 9.70792502 3.44833399 6.55811309 13.69844139 4.72439090 0.79090740 13.61091201 3.33570191 6.50171443 11.61447527 0.71666800 6.47631938 5.81228566 4.78974120 0.76237431 11.61154326 2.07619317 0.72762705 5.79292276 3.40407180 2.48890093 16.61695898 5.63490660 6.50608938 7.79516883 6.12412446 6.50764368 9.72220595 10.17180228 0.75719589 7.80989449 7.51633795 0.76357427 9.79018730 8.81536356 6.50827543 13.61114400 10.27318669 0.76706895 13.72067349 8.93396079 6.51666461 11.75165717 6.09603288 6.47637548 5.79230050 10.21364830 0.75931190 11.79112349 7.49980376 0.72966582 5.81571913 8.83350362 2.67216956 7.78290512 0.68727248 2.67622112 9.75099019 4.80453710 4.58770578 7.78514320 2.08619574 4.59550758 9.70971938 3.45309859 2.71630833 13.65752235 4.68675320 4.64762348 13.64551520 3.35716597 2.69197891 11.61369979 0.73253570 2.64392912 5.80682355 4.78772677 4.60354579 11.63001290 2.10641406 4.56050875 5.79935410 3.40436549 2.67047517 7.79025782 6.12255978 2.68109700 9.72612088 10.17826237 4.58818196 7.80204894 7.50984491 4.59353870 9.77782609 8.80921006 2.66382766 13.59127433 10.29958560 4.56901234 13.67069679 8.93145468 2.68049199 11.74473096 6.10946143 2.64481298 5.79213740 10.21530217 4.60234107 11.76603814 7.49257866 4.56005203 5.81070074 8.83268552 4.65884962 16.69673473 8.00787033 2.72755745 15.04205936 5.62182201 0.85696938 14.94217333 2.29240138 2.56034340 4.50453617 5.86281287 0.64222885 4.48142626 2.34010711 2.78537784 14.91928275 0.50278503 1.04487541 15.23093557 8.24057198 2.55899140 4.48362002 0.44541485 0.64480350 4.52769976 7.74182166 6.54320652 15.04523906 5.73575955 4.70305643 14.95831499 2.29771857 6.39053228 4.51179390 5.86672913 4.47636990 4.48827953 2.33972585 6.60467998 14.93805732 0.47940787 4.53146591 15.10998929 8.04765098 6.39144235 4.48461888 0.44451970 4.47513178 4.51983674 7.74429169 0.09439161 15.02803219 1.63413299 7.15110346 4.43143538 6.51846028 1.40114994 4.39558235 1.68882159 2.01418668 15.03002182 1.14424115 0.32286510 15.75802369 7.86989748 7.14987254 4.39853006 1.09653532 1.40690493 4.44047734 7.09278336 7.23122316 15.72536353 5.65468557 3.93516929 15.03649139 1.64168829 3.31995194 4.42223184 6.51507017 5.23459096 4.40133570 1.68770601 5.84327406 15.03858486 1.13599779 3.31784765 4.39899227 1.09694052 5.23669763 4.43644946 7.09386470 3.30961044 19.07224061 7.10980133 3.69461569 17.41643037 6.65374504 6.16166000 17.16280975 7.80097999 2.62503858 17.16528944 4.16900506 4.20608164 17.25903716 9.42338706 0.99298097 16.95707718 6.10291356 3.22202795 19.95507345 7.33015653 4.46514139 18.19742580 5.73423691 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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 2361 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) : 0.2104086E+04 (-0.1160676E+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 = 23177.24777712 -Hartree energ DENC = -37348.66443146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58572680 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01314877 eigenvalues EBANDS = -535.15766145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2104.08561513 eV energy without entropy = 2104.09876390 energy(sigma->0) = 2104.08999805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2243842E+04 (-0.2153798E+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 = 23177.24777712 -Hartree energ DENC = -37348.66443146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58572680 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00346219 eigenvalues EBANDS = -2779.01584648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.75595895 eV energy without entropy = -139.75942113 energy(sigma->0) = -139.75711301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3226707E+03 (-0.3194879E+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 = 23177.24777712 -Hartree energ DENC = -37348.66443146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58572680 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00324024 eigenvalues EBANDS = -3101.68631042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.42664483 eV energy without entropy = -462.42988507 energy(sigma->0) = -462.42772491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1237814E+02 (-0.1231909E+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 = 23177.24777712 -Hartree energ DENC = -37348.66443146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58572680 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00349133 eigenvalues EBANDS = -3114.06470500 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.80478832 eV energy without entropy = -474.80827965 energy(sigma->0) = -474.80595210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4655694E+00 (-0.4650810E+00) number of electron 325.9999978 magnetization augmentation part 11.8667498 magnetization Broyden mixing: rms(total) = 0.42237E+01 rms(broyden)= 0.42197E+01 rms(prec ) = 0.43780E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37348.66443146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58572680 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350163 eigenvalues EBANDS = -3114.53028473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.27035775 eV energy without entropy = -475.27385938 energy(sigma->0) = -475.27152496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2944391E+02 (-0.1258385E+02) number of electron 325.9999987 magnetization augmentation part 9.5349892 magnetization Broyden mixing: rms(total) = 0.24879E+01 rms(broyden)= 0.24870E+01 rms(prec ) = 0.25145E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0718 1.0718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37743.82401682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50489556 PAW double counting = 19912.47020158 -19243.07202551 entropy T*S EENTRO = 0.00385683 eigenvalues EBANDS = -2709.03901439 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82645143 eV energy without entropy = -445.83030826 energy(sigma->0) = -445.82773704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1610748E+00 (-0.1599492E+01) number of electron 325.9999990 magnetization augmentation part 8.9657550 magnetization Broyden mixing: rms(total) = 0.10490E+01 rms(broyden)= 0.10488E+01 rms(prec ) = 0.10740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 1.1948 1.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37813.79463476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.42365908 PAW double counting = 28309.41592790 -27640.12029794 entropy T*S EENTRO = 0.00329314 eigenvalues EBANDS = -2645.04512493 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98752619 eV energy without entropy = -445.99081933 energy(sigma->0) = -445.98862390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5000162E+00 (-0.1821714E+00) number of electron 325.9999989 magnetization augmentation part 9.1903160 magnetization Broyden mixing: rms(total) = 0.45141E+00 rms(broyden)= 0.45137E+00 rms(prec ) = 0.46482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 1.0404 1.0404 2.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37829.00785743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.31453393 PAW double counting = 31609.53692175 -30939.99751816 entropy T*S EENTRO = 0.00316533 eigenvalues EBANDS = -2631.46640673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48751000 eV energy without entropy = -445.49067532 energy(sigma->0) = -445.48856510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.5080923E-01 (-0.5212426E-01) number of electron 325.9999989 magnetization augmentation part 9.2458001 magnetization Broyden mixing: rms(total) = 0.84627E-01 rms(broyden)= 0.84601E-01 rms(prec ) = 0.89768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 2.5038 1.0954 1.0954 1.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37877.90101001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51194637 PAW double counting = 34681.93014464 -34012.62451549 entropy T*S EENTRO = 0.00318647 eigenvalues EBANDS = -2586.48610407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43670076 eV energy without entropy = -445.43988724 energy(sigma->0) = -445.43776292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8717264E-02 (-0.1289765E-01) number of electron 325.9999989 magnetization augmentation part 9.2047615 magnetization Broyden mixing: rms(total) = 0.50352E-01 rms(broyden)= 0.50311E-01 rms(prec ) = 0.53823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 2.3897 1.6968 1.0061 1.0830 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37889.18910460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.24980851 PAW double counting = 35053.38261179 -34384.02476622 entropy T*S EENTRO = 0.00317862 eigenvalues EBANDS = -2575.99679746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44541803 eV energy without entropy = -445.44859665 energy(sigma->0) = -445.44647757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.3798342E-02 (-0.2115681E-02) number of electron 325.9999989 magnetization augmentation part 9.2191795 magnetization Broyden mixing: rms(total) = 0.18782E-01 rms(broyden)= 0.18767E-01 rms(prec ) = 0.22219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 2.5548 1.9158 1.0981 1.0244 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37888.49552774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11064292 PAW double counting = 34900.24527772 -34230.77380717 entropy T*S EENTRO = 0.00316635 eigenvalues EBANDS = -2576.66861978 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44921637 eV energy without entropy = -445.45238272 energy(sigma->0) = -445.45027182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2461468E-02 (-0.5825476E-03) number of electron 325.9999989 magnetization augmentation part 9.2211063 magnetization Broyden mixing: rms(total) = 0.11020E-01 rms(broyden)= 0.11016E-01 rms(prec ) = 0.13983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 2.7999 2.4625 0.9553 1.1186 1.1186 1.0606 1.0606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37891.91590107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29753100 PAW double counting = 34912.72433256 -34243.25435628 entropy T*S EENTRO = 0.00316560 eigenvalues EBANDS = -2573.43610098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45167784 eV energy without entropy = -445.45484344 energy(sigma->0) = -445.45273304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2517023E-02 (-0.3203386E-03) number of electron 325.9999989 magnetization augmentation part 9.2153590 magnetization Broyden mixing: rms(total) = 0.66633E-02 rms(broyden)= 0.66571E-02 rms(prec ) = 0.87017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4194 2.6835 2.2687 1.0645 1.0645 1.1200 1.1200 1.0171 1.0171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37894.30535659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.39173241 PAW double counting = 34891.73437460 -34222.25363075 entropy T*S EENTRO = 0.00316153 eigenvalues EBANDS = -2571.15412739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45419486 eV energy without entropy = -445.45735639 energy(sigma->0) = -445.45524870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8024656E-03 (-0.6154243E-04) number of electron 325.9999989 magnetization augmentation part 9.2183963 magnetization Broyden mixing: rms(total) = 0.46751E-02 rms(broyden)= 0.46729E-02 rms(prec ) = 0.68711E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 2.8085 2.2550 1.5213 1.1121 1.1121 1.0103 1.0103 0.9843 0.7964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37894.23904405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38314493 PAW double counting = 34886.67877354 -34217.20067779 entropy T*S EENTRO = 0.00316184 eigenvalues EBANDS = -2571.21000711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45499733 eV energy without entropy = -445.45815917 energy(sigma->0) = -445.45605127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1824331E-02 (-0.4018921E-04) number of electron 325.9999989 magnetization augmentation part 9.2177424 magnetization Broyden mixing: rms(total) = 0.29278E-02 rms(broyden)= 0.29259E-02 rms(prec ) = 0.46324E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 3.3259 2.3832 2.2913 1.0190 1.0190 1.0746 1.0746 1.1271 0.8361 0.8361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.12071983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41575154 PAW double counting = 34879.15960826 -34209.69124754 entropy T*S EENTRO = 0.00316153 eigenvalues EBANDS = -2570.35302694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45682166 eV energy without entropy = -445.45998319 energy(sigma->0) = -445.45787550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2303206E-02 (-0.3593491E-04) number of electron 325.9999989 magnetization augmentation part 9.2186499 magnetization Broyden mixing: rms(total) = 0.28168E-02 rms(broyden)= 0.28154E-02 rms(prec ) = 0.34647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5379 3.8882 2.5801 2.2936 0.9970 0.9970 1.0471 1.0471 1.1034 1.1034 0.9299 0.9299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.65942171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42190608 PAW double counting = 34868.60425877 -34199.13729593 entropy T*S EENTRO = 0.00316065 eigenvalues EBANDS = -2569.82138405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45912486 eV energy without entropy = -445.46228551 energy(sigma->0) = -445.46017841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1025136E-02 (-0.2622026E-04) number of electron 325.9999989 magnetization augmentation part 9.2200680 magnetization Broyden mixing: rms(total) = 0.20099E-02 rms(broyden)= 0.20083E-02 rms(prec ) = 0.23723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5061 4.0630 2.5784 2.3290 1.0980 1.0980 1.0948 1.0948 1.0768 0.9825 0.9825 0.8377 0.8377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.72089208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41963537 PAW double counting = 34871.07616862 -34201.60652309 entropy T*S EENTRO = 0.00316063 eigenvalues EBANDS = -2569.76135077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46015000 eV energy without entropy = -445.46331063 energy(sigma->0) = -445.46120354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3943609E-03 (-0.9760492E-05) number of electron 325.9999989 magnetization augmentation part 9.2198360 magnetization Broyden mixing: rms(total) = 0.17482E-02 rms(broyden)= 0.17468E-02 rms(prec ) = 0.20046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5920 4.7851 2.7349 2.3578 1.6824 1.0157 1.0157 1.0024 1.0024 1.1671 1.0542 1.0542 0.9124 0.9124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.71014122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42059629 PAW double counting = 34877.88458997 -34208.41448605 entropy T*S EENTRO = 0.00316057 eigenvalues EBANDS = -2569.77391524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46054436 eV energy without entropy = -445.46370493 energy(sigma->0) = -445.46159788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3834054E-03 (-0.4196262E-05) number of electron 325.9999989 magnetization augmentation part 9.2196286 magnetization Broyden mixing: rms(total) = 0.10576E-02 rms(broyden)= 0.10572E-02 rms(prec ) = 0.12122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6729 5.9014 2.9941 2.4404 2.2351 1.0405 1.0405 1.0149 1.0149 0.9507 0.9507 0.9996 0.9996 0.9189 0.9189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.65452548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41941547 PAW double counting = 34883.15142276 -34213.68185632 entropy T*S EENTRO = 0.00316080 eigenvalues EBANDS = -2569.82819631 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46092777 eV energy without entropy = -445.46408856 energy(sigma->0) = -445.46198136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1532371E-03 (-0.3432496E-05) number of electron 325.9999989 magnetization augmentation part 9.2193605 magnetization Broyden mixing: rms(total) = 0.71669E-03 rms(broyden)= 0.71609E-03 rms(prec ) = 0.79936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6580 6.2382 3.0665 2.4037 2.3233 0.9964 0.9964 0.9953 0.9953 1.0240 1.0240 1.0886 1.0886 0.9306 0.9306 0.7683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.56692611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41792725 PAW double counting = 34885.46898727 -34215.99961848 entropy T*S EENTRO = 0.00316094 eigenvalues EBANDS = -2569.91426318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46108100 eV energy without entropy = -445.46424194 energy(sigma->0) = -445.46213465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4372862E-04 (-0.8660734E-06) number of electron 325.9999989 magnetization augmentation part 9.2193099 magnetization Broyden mixing: rms(total) = 0.44521E-03 rms(broyden)= 0.44499E-03 rms(prec ) = 0.51456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6710 6.6847 3.0443 2.4001 2.4001 1.0481 1.0481 1.2041 1.2041 0.9551 0.9551 1.0617 1.0617 0.9878 0.8928 0.8938 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.50142893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41645885 PAW double counting = 34884.53771697 -34215.06767711 entropy T*S EENTRO = 0.00316093 eigenvalues EBANDS = -2569.97900677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46112473 eV energy without entropy = -445.46428566 energy(sigma->0) = -445.46217837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3778722E-04 (-0.4829392E-06) number of electron 325.9999989 magnetization augmentation part 9.2193732 magnetization Broyden mixing: rms(total) = 0.30678E-03 rms(broyden)= 0.30666E-03 rms(prec ) = 0.36646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7071 7.1471 3.1360 2.4699 2.4699 1.8686 0.9804 0.9804 1.0395 1.0395 1.0497 1.0497 0.9654 0.9654 1.0599 1.0599 0.8696 0.8696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.44568939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41584048 PAW double counting = 34882.87260335 -34213.40214085 entropy T*S EENTRO = 0.00316091 eigenvalues EBANDS = -2570.03458833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46116252 eV energy without entropy = -445.46432343 energy(sigma->0) = -445.46221616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4013273E-04 (-0.2546367E-06) number of electron 325.9999989 magnetization augmentation part 9.2193518 magnetization Broyden mixing: rms(total) = 0.28598E-03 rms(broyden)= 0.28591E-03 rms(prec ) = 0.31821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7341 7.3816 3.4833 2.6579 2.3007 2.3007 1.0428 1.0428 1.1421 1.1421 0.9438 0.9438 1.0277 1.0277 1.0169 1.0169 0.9333 0.9046 0.9046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.38024741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41622516 PAW double counting = 34881.87131265 -34212.40130707 entropy T*S EENTRO = 0.00316089 eigenvalues EBANDS = -2570.09999821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46120265 eV energy without entropy = -445.46436354 energy(sigma->0) = -445.46225628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1818213E-04 (-0.2212312E-06) number of electron 325.9999989 magnetization augmentation part 9.2192996 magnetization Broyden mixing: rms(total) = 0.15440E-03 rms(broyden)= 0.15427E-03 rms(prec ) = 0.17393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6932 7.4505 3.5927 2.7461 2.2964 2.2964 1.0550 1.0550 1.1090 1.1090 0.8905 0.8905 1.0367 1.0367 1.0489 1.0489 0.9320 0.9320 0.8220 0.8220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.33517624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41617923 PAW double counting = 34881.66385848 -34212.19431112 entropy T*S EENTRO = 0.00316087 eigenvalues EBANDS = -2570.14458337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46122083 eV energy without entropy = -445.46438171 energy(sigma->0) = -445.46227446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.8651052E-05 (-0.2032777E-06) number of electron 325.9999989 magnetization augmentation part 9.2192996 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23177.24777712 -Hartree energ DENC = -37895.30779909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41588928 PAW double counting = 34881.59934262 -34212.12964077 entropy T*S EENTRO = 0.00316087 eigenvalues EBANDS = -2570.17183371 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46122948 eV energy without entropy = -445.46439035 energy(sigma->0) = -445.46228311 -------------------------------------------------------------------------------------------------------- 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 -89.2569 2 -89.3005 3 -89.2560 4 -89.2746 5 -89.6012 6 -89.5659 7 -89.1915 8 -89.6211 9 -89.1829 10 -89.6139 11 -91.4581 12 -89.2282 13 -89.2724 14 -89.2422 15 -89.3381 16 -89.5594 17 -89.5759 18 -89.2873 19 -89.6101 20 -89.3153 21 -89.6226 22 -89.2553 23 -89.3229 24 -89.2571 25 -89.2703 26 -89.7818 27 -89.5462 28 -89.1429 29 -89.6245 30 -89.1796 31 -89.6135 32 -89.2348 33 -89.2748 34 -89.2388 35 -89.3310 36 -89.4728 37 -89.7988 38 -89.3301 39 -89.6106 40 -89.3449 41 -89.6222 42 -91.3584 43 -76.9570 44 -76.4379 45 -76.4309 46 -76.4326 47 -76.3527 48 -76.3625 49 -76.4331 50 -76.4363 51 -76.3980 52 -76.4032 53 -76.4257 54 -76.4298 55 -76.4239 56 -76.8675 57 -76.4321 58 -76.4291 59 -39.6443 60 -39.7456 61 -39.7760 62 -39.5926 63 -40.4761 64 -39.7727 65 -39.7508 66 -40.5543 67 -39.5613 68 -39.7532 69 -39.7721 70 -39.6264 71 -39.7757 72 -39.7435 73 -40.3110 74 -71.0484 75 -81.6165 76 -81.4931 77 -81.2502 78 -82.0493 79 -79.3377 80 -81.9757 E-fermi : -0.0251 XC(G=0): -5.5286 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5726 2.00000 2 -26.3031 2.00000 3 -25.9474 2.00000 4 -25.6397 2.00000 5 -25.3232 2.00000 6 -23.9702 2.00000 7 -21.2081 2.00000 8 -21.1684 2.00000 9 -21.1249 2.00000 10 -21.1142 2.00000 11 -20.9163 2.00000 12 -20.6998 2.00000 13 -20.6351 2.00000 14 -20.6340 2.00000 15 -20.6324 2.00000 16 -20.6307 2.00000 17 -20.6247 2.00000 18 -20.6074 2.00000 19 -20.6013 2.00000 20 -20.1932 2.00000 21 -20.1332 2.00000 22 -20.0532 2.00000 23 -16.3501 2.00000 24 -11.8303 2.00000 25 -11.2393 2.00000 26 -11.0532 2.00000 27 -10.7731 2.00000 28 -10.7359 2.00000 29 -10.6181 2.00000 30 -10.3571 2.00000 31 -10.3073 2.00000 32 -10.1814 2.00000 33 -10.0516 2.00000 34 -9.8464 2.00000 35 -9.8342 2.00000 36 -9.7126 2.00000 37 -9.7084 2.00000 38 -9.6412 2.00000 39 -9.5801 2.00000 40 -9.5695 2.00000 41 -9.4712 2.00000 42 -9.3466 2.00000 43 -9.1464 2.00000 44 -9.1285 2.00000 45 -9.1123 2.00000 46 -9.0432 2.00000 47 -8.9195 2.00000 48 -8.8975 2.00000 49 -8.8355 2.00000 50 -8.7688 2.00000 51 -8.6076 2.00000 52 -8.5704 2.00000 53 -8.3255 2.00000 54 -8.2861 2.00000 55 -8.2262 2.00000 56 -8.0982 2.00000 57 -8.0740 2.00000 58 -8.0449 2.00000 59 -7.9391 2.00000 60 -7.8607 2.00000 61 -7.7401 2.00000 62 -7.5869 2.00000 63 -7.4858 2.00000 64 -7.3684 2.00000 65 -7.3025 2.00000 66 -7.2667 2.00000 67 -7.1409 2.00000 68 -7.1255 2.00000 69 -7.0746 2.00000 70 -6.8500 2.00000 71 -6.7648 2.00000 72 -6.6913 2.00000 73 -6.5669 2.00000 74 -6.5540 2.00000 75 -6.4753 2.00000 76 -6.4517 2.00000 77 -6.3874 2.00000 78 -6.3239 2.00000 79 -6.3017 2.00000 80 -6.2930 2.00000 81 -6.2794 2.00000 82 -6.2263 2.00000 83 -6.1495 2.00000 84 -6.0683 2.00000 85 -6.0272 2.00000 86 -5.8641 2.00000 87 -5.8294 2.00000 88 -5.7705 2.00000 89 -5.6927 2.00000 90 -5.6067 2.00000 91 -5.4411 2.00000 92 -5.3271 2.00000 93 -5.2980 2.00000 94 -5.1759 2.00000 95 -5.1689 2.00000 96 -5.1087 2.00000 97 -5.0445 2.00000 98 -5.0229 2.00000 99 -4.8886 2.00000 100 -4.7784 2.00000 101 -4.7420 2.00000 102 -4.6685 2.00000 103 -4.5479 2.00000 104 -4.4967 2.00000 105 -4.4595 2.00000 106 -4.4528 2.00000 107 -4.4225 2.00000 108 -4.3208 2.00000 109 -4.2560 2.00000 110 -4.2122 2.00000 111 -4.1778 2.00000 112 -4.1491 2.00000 113 -4.1257 2.00000 114 -4.1104 2.00000 115 -4.0914 2.00000 116 -4.0365 2.00000 117 -4.0070 2.00000 118 -3.9709 2.00000 119 -3.9248 2.00000 120 -3.8455 2.00000 121 -3.8263 2.00000 122 -3.6840 2.00000 123 -3.6056 2.00000 124 -3.5524 2.00000 125 -3.5392 2.00000 126 -3.4723 2.00000 127 -3.4538 2.00000 128 -3.3415 2.00000 129 -3.2571 2.00000 130 -3.2057 2.00000 131 -3.1942 2.00000 132 -3.1612 2.00000 133 -3.0797 2.00000 134 -3.0314 2.00000 135 -2.9969 2.00000 136 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-.138E+02 0.121E-03 -.116E-02 0.302E-03 0.640E+02 -.854E+03 -.938E+02 -.695E+02 0.910E+03 0.108E+03 0.518E+01 -.534E+02 -.132E+02 0.177E-03 -.442E-03 -.164E-03 -.226E+03 -.900E+03 0.288E+03 0.251E+03 0.926E+03 -.317E+03 -.242E+02 -.264E+02 0.289E+02 -.110E-03 -.717E-03 -.454E-04 ----------------------------------------------------------------------------------------------- -.622E+02 0.358E+02 0.229E+02 0.142E-12 0.000E+00 0.171E-12 0.622E+02 -.358E+02 -.229E+02 0.117E-02 -.685E-02 -.376E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50278 7.78315 0.68670 0.003535 0.010429 0.010858 6.50694 9.75447 4.81151 0.016267 -0.001359 0.018506 0.75526 7.77831 2.08531 0.001176 0.022917 -0.001273 0.75570 9.70793 3.44833 0.009864 0.013246 -0.017642 6.55811 13.69844 4.72439 0.011570 0.120852 0.133762 0.79091 13.61091 3.33570 0.001656 0.021046 -0.050928 6.50171 11.61448 0.71667 0.042908 0.049994 -0.069705 6.47632 5.81229 4.78974 -0.001866 -0.011783 0.011175 0.76237 11.61154 2.07619 0.001757 0.008807 0.032235 0.72763 5.79292 3.40407 0.000615 -0.010723 -0.013352 2.48890 16.61696 5.63491 0.473819 0.022753 0.309448 6.50609 7.79517 6.12412 0.000227 0.014931 0.003484 6.50764 9.72221 10.17180 -0.001834 -0.005792 0.003614 0.75720 7.80989 7.51634 0.007718 0.031832 -0.011953 0.76357 9.79019 8.81536 0.005421 0.060421 -0.032215 6.50828 13.61114 10.27319 -0.032058 0.088908 0.007564 0.76707 13.72067 8.93396 0.178423 0.210414 -0.088745 6.51666 11.75166 6.09603 0.008641 -0.026982 0.074388 6.47638 5.79230 10.21365 -0.005766 -0.010950 0.017784 0.75931 11.79112 7.49980 0.001328 -0.027856 -0.020792 0.72967 5.81572 8.83350 -0.001744 -0.013794 -0.007157 2.67217 7.78291 0.68727 0.000902 0.018611 0.013186 2.67622 9.75099 4.80454 -0.022089 0.041731 0.034763 4.58771 7.78514 2.08620 0.000065 -0.000786 -0.009652 4.59551 9.70972 3.45310 -0.008946 0.029417 -0.025301 2.71631 13.65752 4.68675 -0.041009 -0.355612 -0.152814 4.64762 13.64552 3.35717 0.006095 -0.024985 -0.084381 2.69198 11.61370 0.73254 -0.013954 -0.031846 -0.002751 2.64393 5.80682 4.78773 0.000290 -0.004884 0.011088 4.60355 11.63001 2.10641 0.010914 0.014689 -0.010622 4.56051 5.79935 3.40437 -0.002482 -0.016828 -0.005570 2.67048 7.79026 6.12256 0.007178 0.041244 -0.008198 2.68110 9.72612 10.17826 -0.002981 -0.006679 0.000059 4.58818 7.80205 7.50984 -0.001025 0.022121 -0.004115 4.59354 9.77783 8.80921 -0.007074 0.006054 0.001524 2.66383 13.59127 10.29959 0.121341 0.031604 0.093554 4.56901 13.67070 8.93145 0.007858 0.056174 -0.025412 2.68049 11.74473 6.10946 -0.018720 -0.020191 0.037323 2.64481 5.79214 10.21530 0.001505 -0.013249 0.013141 4.60234 11.76604 7.49258 -0.027526 -0.017973 -0.054864 4.56005 5.81070 8.83269 -0.001311 -0.008561 -0.014507 4.65885 16.69673 8.00787 -0.263282 0.426649 -0.403359 2.72756 15.04206 5.62182 -0.174336 -0.322657 0.228915 0.85697 14.94217 2.29240 -0.010721 -0.011175 0.075296 2.56034 4.50454 5.86281 -0.009202 0.017995 -0.034784 0.64223 4.48143 2.34011 -0.008368 0.011981 0.037275 2.78538 14.91928 0.50279 -0.023875 -0.041781 -0.062391 1.04488 15.23094 8.24057 0.166898 -0.513951 0.181419 2.55899 4.48362 0.44541 -0.008081 0.013899 -0.035485 0.64480 4.52770 7.74182 -0.007665 0.009535 0.038971 6.54321 15.04524 5.73576 -0.230211 -0.351678 -0.077836 4.70306 14.95831 2.29772 0.009872 0.009011 0.042345 6.39053 4.51179 5.86673 -0.008905 0.012025 -0.036079 4.47637 4.48828 2.33973 -0.009329 0.012609 0.036591 6.60468 14.93806 0.47941 -0.023861 0.025311 -0.031536 4.53147 15.10999 8.04765 -0.102214 -0.570626 -0.038722 6.39144 4.48462 0.44452 -0.009048 0.011525 -0.037028 4.47513 4.51984 7.74429 -0.007756 0.012310 0.037951 0.09439 15.02803 1.63413 -0.007408 -0.025817 0.009934 7.15110 4.43144 6.51846 0.015941 0.009189 0.014272 1.40115 4.39558 1.68882 0.014988 0.009207 -0.014150 2.01419 15.03002 1.14424 0.005898 0.010009 0.022448 0.32287 15.75802 7.86990 -0.361276 0.098166 -0.023445 7.14987 4.39853 1.09654 0.015208 0.009154 0.013730 1.40690 4.44048 7.09278 0.016818 0.007535 -0.015506 7.23122 15.72536 5.65469 0.106035 0.152731 -0.132776 3.93517 15.03649 1.64169 -0.012217 -0.033185 0.021001 3.31995 4.42223 6.51507 0.017189 0.013333 0.013473 5.23459 4.40134 1.68771 0.015262 0.011516 -0.012744 5.84327 15.03858 1.13600 -0.019292 -0.009370 0.017293 3.31785 4.39899 1.09694 0.015344 0.009458 0.015490 5.23670 4.43645 7.09386 0.015880 0.008195 -0.013756 3.30961 19.07224 7.10980 0.000167 -1.983038 -0.304727 3.69462 17.41643 6.65375 -0.450899 -0.898555 0.759368 6.16166 17.16281 7.80098 0.245975 0.137304 -0.126719 2.62504 17.16529 4.16901 -0.030358 0.429137 -0.497719 4.20608 17.25904 9.42339 -0.194540 0.261457 -0.184524 0.99298 16.95708 6.10291 0.001169 0.133237 0.014281 3.22203 19.95507 7.33016 -0.321481 2.435980 0.662995 4.46514 18.19743 5.73424 0.900990 0.136011 -0.275267 ----------------------------------------------------------------------------------- total drift: 0.026177 -0.032096 -0.002809 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4612294846 eV energy without entropy= -445.4643903505 energy(sigma->0) = -445.46228311 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.927 0.057 1.707 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.920 0.152 1.777 6 0.707 0.928 0.149 1.785 7 0.724 0.940 0.060 1.724 8 0.706 0.915 0.147 1.768 9 0.723 0.942 0.060 1.725 10 0.706 0.917 0.147 1.770 11 0.632 0.967 0.500 2.099 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.926 0.057 1.707 15 0.722 0.921 0.060 1.703 16 0.709 0.925 0.149 1.782 17 0.705 0.917 0.152 1.774 18 0.723 0.926 0.057 1.705 19 0.706 0.917 0.148 1.771 20 0.724 0.917 0.055 1.696 21 0.706 0.915 0.147 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.708 25 0.722 0.935 0.063 1.720 26 0.707 0.917 0.156 1.780 27 0.708 0.928 0.150 1.786 28 0.723 0.946 0.060 1.730 29 0.706 0.915 0.147 1.768 30 0.723 0.941 0.059 1.724 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.932 0.062 1.716 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.707 36 0.708 0.933 0.149 1.791 37 0.706 0.905 0.148 1.759 38 0.722 0.923 0.056 1.702 39 0.706 0.917 0.148 1.771 40 0.722 0.922 0.056 1.700 41 0.706 0.915 0.147 1.768 42 0.625 0.951 0.489 2.065 43 1.238 2.982 0.006 4.225 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.247 2.935 0.010 4.192 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.938 0.010 4.193 52 1.247 2.933 0.009 4.189 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.976 0.005 4.217 57 1.247 2.931 0.009 4.187 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 0.138 0.006 0.000 0.144 63 0.153 0.006 0.000 0.159 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.158 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 0.137 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 0.154 0.009 0.001 0.164 74 0.980 2.067 0.021 3.068 75 1.474 3.756 0.006 5.235 76 1.475 3.756 0.006 5.238 77 1.476 3.747 0.006 5.229 78 1.473 3.755 0.005 5.234 79 1.471 3.772 0.009 5.251 80 1.493 3.644 0.011 5.149 -------------------------------------------------- tot 61.80 110.53 5.00 177.33 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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): 712.652 User time (sec): 711.020 System time (sec): 1.632 Elapsed time (sec): 712.767 Maximum memory used (kb): 1565924. Average memory used (kb): N/A Minor page faults: 166397 Major page faults: 0 Voluntary context switches: 7471