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 08:27:27 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 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.438- 51 1.64 6 2.36 27 2.37 18 2.38 6 0.103 0.537 0.306- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.656 0.520- 76 1.55 43 1.65 78 1.67 74 1.70 80 2.12 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 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.38 37 2.39 17 0.102 0.542 0.821- 48 1.56 16 2.38 36 2.39 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 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 0.691- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 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 2.35 24 2.36 26 0.351 0.539 0.435- 43 1.64 6 2.36 27 2.36 38 2.37 27 0.606 0.541 0.312- 52 1.68 26 2.36 5 2.37 30 2.39 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.39 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 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.38 17 2.39 37 0.600 0.541 0.821- 56 1.64 36 2.38 40 2.38 16 2.39 38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 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- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.597 0.661 0.741- 77 1.59 75 1.59 56 1.64 74 1.69 43 0.333 0.591 0.527- 26 1.64 11 1.65 44 0.113 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.111 0.599 0.769- 63 0.93 17 1.56 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 0.863 0.593 0.532- 66 0.98 5 1.64 52 0.617 0.590 0.208- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.594 0.596 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.074 0.626 0.716- 48 0.93 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.530- 51 0.98 67 0.514 0.595 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 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.447 0.743 0.645- 74 0.461 0.687 0.634- 42 1.69 11 1.70 80 1.76 75 0.796 0.678 0.722- 42 1.59 76 0.318 0.682 0.392- 11 1.55 77 0.548 0.680 0.877- 42 1.59 78 0.143 0.666 0.569- 11 1.67 79 0.432 0.792 0.664- 80 0.555 0.710 0.497- 74 1.76 11 2.12 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) 0.848920620 0.307564630 0.062688660 0.849495190 0.385260680 0.444365340 0.098807940 0.307363830 0.192644020 0.099146930 0.383376090 0.317784990 0.858045900 0.542250600 0.437994090 0.103099520 0.537497250 0.305902350 0.847595500 0.458760960 0.066207840 0.845288410 0.229670680 0.442150970 0.099171060 0.458473760 0.192287890 0.095133530 0.228935480 0.313862140 0.347570100 0.655626370 0.519752040 0.849343070 0.307998780 0.564786170 0.849342810 0.384191010 0.938916860 0.099073380 0.308906090 0.694270760 0.100111800 0.387342260 0.812795160 0.851864000 0.537314710 0.950160740 0.102091440 0.542214930 0.821034030 0.850942400 0.464274980 0.561113700 0.845271460 0.228914070 0.942593080 0.100489240 0.465692380 0.691220380 0.095400250 0.229985850 0.814982670 0.348904190 0.307573850 0.062806360 0.349696820 0.384682890 0.443734150 0.598992680 0.307697510 0.192587820 0.599946170 0.383797960 0.317777930 0.351351920 0.539446260 0.434917920 0.605847580 0.541150560 0.311773880 0.352463460 0.458552700 0.067890620 0.345061600 0.229371530 0.442062210 0.601278770 0.460560370 0.197849460 0.595205050 0.229238340 0.313929110 0.348591670 0.307621210 0.564641560 0.350495510 0.384276640 0.939397290 0.598877040 0.308305880 0.693415450 0.599861490 0.386327510 0.812122740 0.351957980 0.536952260 0.952315980 0.599564630 0.540642950 0.820667130 0.350619110 0.463126680 0.561610870 0.345350960 0.228930760 0.942738210 0.600845750 0.464549260 0.691116550 0.595258350 0.229671040 0.814826240 0.597478690 0.660988750 0.741430720 0.333484750 0.590550380 0.526885940 0.112625970 0.589632300 0.209924110 0.334260620 0.177932290 0.540721410 0.084050070 0.177216840 0.215994260 0.362494760 0.589307410 0.046503300 0.110971890 0.599450760 0.768991430 0.334248230 0.177388940 0.041064840 0.084450860 0.179301300 0.714256260 0.862878060 0.592797200 0.532028820 0.616733600 0.590286600 0.208436630 0.834094520 0.178349330 0.541130000 0.584421990 0.177570680 0.215893170 0.862004550 0.589890710 0.043907710 0.593977970 0.596194030 0.742667140 0.834331920 0.177381520 0.040949060 0.584206540 0.178830040 0.714556370 0.012644520 0.593959500 0.150002660 0.933290660 0.175074740 0.601328870 0.183014870 0.173684960 0.155836820 0.262603790 0.593839090 0.106783300 0.073613560 0.626417370 0.716464030 0.933246240 0.173848010 0.101179250 0.183871970 0.175618350 0.654347860 0.948871120 0.621287290 0.530482990 0.514399320 0.594746240 0.150586760 0.433273400 0.174615860 0.601016530 0.683367380 0.174006590 0.155711530 0.762843950 0.593870140 0.105381570 0.433267720 0.173891510 0.101206470 0.683512880 0.175383400 0.654470190 0.447366140 0.743191310 0.644605100 0.460871770 0.686529840 0.633912300 0.796127780 0.677653780 0.721634950 0.318427080 0.681669410 0.392401330 0.547918400 0.680491650 0.876570610 0.143225140 0.665637370 0.568775540 0.431981780 0.791578060 0.664005240 0.555212930 0.710279190 0.496510910 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) 0.84892062 0.30756463 0.06268866 0.84949519 0.38526068 0.44436534 0.09880794 0.30736383 0.19264402 0.09914693 0.38337609 0.31778499 0.85804590 0.54225060 0.43799409 0.10309952 0.53749725 0.30590235 0.84759550 0.45876096 0.06620784 0.84528841 0.22967068 0.44215097 0.09917106 0.45847376 0.19228789 0.09513353 0.22893548 0.31386214 0.34757010 0.65562637 0.51975204 0.84934307 0.30799878 0.56478617 0.84934281 0.38419101 0.93891686 0.09907338 0.30890609 0.69427076 0.10011180 0.38734226 0.81279516 0.85186400 0.53731471 0.95016074 0.10209144 0.54221493 0.82103403 0.85094240 0.46427498 0.56111370 0.84527146 0.22891407 0.94259308 0.10048924 0.46569238 0.69122038 0.09540025 0.22998585 0.81498267 0.34890419 0.30757385 0.06280636 0.34969682 0.38468289 0.44373415 0.59899268 0.30769751 0.19258782 0.59994617 0.38379796 0.31777793 0.35135192 0.53944626 0.43491792 0.60584758 0.54115056 0.31177388 0.35246346 0.45855270 0.06789062 0.34506160 0.22937153 0.44206221 0.60127877 0.46056037 0.19784946 0.59520505 0.22923834 0.31392911 0.34859167 0.30762121 0.56464156 0.35049551 0.38427664 0.93939729 0.59887704 0.30830588 0.69341545 0.59986149 0.38632751 0.81212274 0.35195798 0.53695226 0.95231598 0.59956463 0.54064295 0.82066713 0.35061911 0.46312668 0.56161087 0.34535096 0.22893076 0.94273821 0.60084575 0.46454926 0.69111655 0.59525835 0.22967104 0.81482624 0.59747869 0.66098875 0.74143072 0.33348475 0.59055038 0.52688594 0.11262597 0.58963230 0.20992411 0.33426062 0.17793229 0.54072141 0.08405007 0.17721684 0.21599426 0.36249476 0.58930741 0.04650330 0.11097189 0.59945076 0.76899143 0.33424823 0.17738894 0.04106484 0.08445086 0.17930130 0.71425626 0.86287806 0.59279720 0.53202882 0.61673360 0.59028660 0.20843663 0.83409452 0.17834933 0.54113000 0.58442199 0.17757068 0.21589317 0.86200455 0.58989071 0.04390771 0.59397797 0.59619403 0.74266714 0.83433192 0.17738152 0.04094906 0.58420654 0.17883004 0.71455637 0.01264452 0.59395950 0.15000266 0.93329066 0.17507474 0.60132887 0.18301487 0.17368496 0.15583682 0.26260379 0.59383909 0.10678330 0.07361356 0.62641737 0.71646403 0.93324624 0.17384801 0.10117925 0.18387197 0.17561835 0.65434786 0.94887112 0.62128729 0.53048299 0.51439932 0.59474624 0.15058676 0.43327340 0.17461586 0.60101653 0.68336738 0.17400659 0.15571153 0.76284395 0.59387014 0.10538157 0.43326772 0.17389151 0.10120647 0.68351288 0.17538340 0.65447019 0.44736614 0.74319131 0.64460510 0.46087177 0.68652984 0.63391230 0.79612778 0.67765378 0.72163495 0.31842708 0.68166941 0.39240133 0.54791840 0.68049165 0.87657061 0.14322514 0.66563737 0.56877554 0.43198178 0.79157806 0.66400524 0.55521293 0.71027919 0.49651091 position of ions in cartesian coordinates (Angst): 6.50536360 7.78944333 0.67937331 6.50976659 9.75718903 4.81570272 0.75717513 7.78435783 2.08773333 0.75977284 9.70945953 3.44391856 6.57529154 13.73314715 4.74665583 0.79006193 13.61276285 3.31514330 6.49520908 11.61867183 0.71751158 6.47752961 5.81668558 4.79170502 0.75995775 11.61139814 2.08387386 0.72901775 5.79806575 3.40140562 2.66346443 16.60452457 5.63268799 6.50860088 7.80043870 6.12073457 6.50859889 9.73009836 10.17528613 0.75920922 7.82341742 7.52399274 0.76716673 9.80990755 8.80847248 6.52791902 13.60813981 10.29713898 0.78233691 13.73224376 8.89775925 6.52085671 11.75832100 6.08093506 6.47739973 5.79752352 10.21512628 0.77005910 11.79421835 7.49093498 0.73106166 5.82466763 8.83217909 2.67368770 7.78967684 0.68064885 2.67976170 9.74255581 4.80886235 4.59014081 7.79280868 2.08712428 4.59744750 9.72014389 3.44384205 2.69244490 13.66212387 4.71331858 4.64267059 13.70528731 3.37877460 2.70096274 11.61339739 0.73574830 2.64424155 5.80910924 4.79074311 4.60765934 11.66424404 2.14414604 4.56111582 5.80573605 3.40213139 2.67129283 7.79087629 6.11916739 2.68588214 9.73226704 10.18049268 4.58925465 7.80821638 7.51472352 4.59679858 9.78420778 8.80118529 2.69708920 13.59896033 10.32049588 4.59452372 13.69243148 8.89378306 2.68682930 11.72923892 6.08632302 2.64645894 5.79794621 10.21669909 4.60434107 11.76526747 7.48980974 4.56152426 5.81669469 8.83048382 4.57853895 16.74033328 8.03507748 2.55552699 14.95639703 5.70999992 0.86306407 14.93314556 2.27500216 2.56147256 4.50634876 5.85993851 0.64408409 4.48822913 2.34078595 2.77783360 14.92491733 0.50396835 0.85038869 15.18180984 8.33376006 2.56137761 4.49258777 0.44503035 0.64715539 4.54102058 7.74058080 6.61232086 15.01330045 5.76573465 4.72609125 14.94971649 2.25888195 6.39174972 4.51691080 5.86436650 4.47848415 4.49719056 2.33969042 6.60562707 14.93969010 0.47583927 4.55171258 15.09932924 8.04847689 6.39356894 4.49239985 0.44377561 4.47683314 4.52908536 7.74383317 0.09689622 15.04273709 1.62561783 7.15189966 4.43397788 6.51675731 1.40246125 4.39878003 1.68884414 2.01235910 15.03968756 1.15723839 0.56410807 15.86477160 7.76450697 7.15155926 4.40290947 1.09650584 1.40902929 4.44774546 7.09133789 7.27129428 15.73484616 5.74898209 3.94189343 15.06266222 1.63194787 3.32021739 4.42235619 6.51337240 5.23671257 4.40692570 1.68748634 5.84574947 15.04047394 1.14204747 3.32017387 4.40401116 1.09680083 5.23782755 4.44179507 7.09266361 3.42821147 18.82221176 6.98575307 3.53170646 17.38719203 6.86987241 6.10080679 17.16239516 7.82054558 2.44013856 17.26409581 4.25255524 4.19875349 17.23426763 9.49962361 1.09754857 16.85806516 6.16396841 3.31031958 20.04766426 7.19599743 4.25465220 17.98867282 5.38081782 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2353 Maximum index for augmentation-charges 4211 (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) : 0.2106738E+04 (-0.1160348E+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 = 23391.76214514 -Hartree energ DENC = -37565.10503961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39558399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00129116 eigenvalues EBANDS = -530.40334973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2106.73798383 eV energy without entropy = 2106.73669267 energy(sigma->0) = 2106.73755344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2243987E+04 (-0.2153651E+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 = 23391.76214514 -Hartree energ DENC = -37565.10503961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39558399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00653555 eigenvalues EBANDS = -2774.39602709 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.24944914 eV energy without entropy = -137.25598468 energy(sigma->0) = -137.25162765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3249503E+03 (-0.3197974E+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 = 23391.76214514 -Hartree energ DENC = -37565.10503961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39558399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02229566 eigenvalues EBANDS = -3099.31753676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.19979002 eV energy without entropy = -462.17749436 energy(sigma->0) = -462.19235813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1299040E+02 (-0.1294105E+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 = 23391.76214514 -Hartree energ DENC = -37565.10503961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39558399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02232818 eigenvalues EBANDS = -3112.30790591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.19019168 eV energy without entropy = -475.16786350 energy(sigma->0) = -475.18274896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4725711E+00 (-0.4722960E+00) number of electron 325.9999760 magnetization augmentation part 12.2903837 magnetization Broyden mixing: rms(total) = 0.43339E+01 rms(broyden)= 0.43307E+01 rms(prec ) = 0.45260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -37565.10503961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.39558399 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02230442 eigenvalues EBANDS = -3112.78050074 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.66276276 eV energy without entropy = -475.64045833 energy(sigma->0) = -475.65532795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.2868377E+02 (-0.1491464E+02) number of electron 325.9999809 magnetization augmentation part 9.3480746 magnetization Broyden mixing: rms(total) = 0.27687E+01 rms(broyden)= 0.27656E+01 rms(prec ) = 0.28203E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8905 0.8905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -37968.94434199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13826306 PAW double counting = 20000.29476976 -19331.65392168 entropy T*S EENTRO = 0.04510304 eigenvalues EBANDS = -2700.50288529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.97899375 eV energy without entropy = -447.02409679 energy(sigma->0) = -446.99402810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2907579E+01 (-0.2383608E+01) number of electron 325.9999811 magnetization augmentation part 8.8219402 magnetization Broyden mixing: rms(total) = 0.13238E+01 rms(broyden)= 0.13233E+01 rms(prec ) = 0.13695E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0896 1.0896 1.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38004.36160588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63620926 PAW double counting = 27001.92137143 -26332.87469958 entropy T*S EENTRO = 0.02226630 eigenvalues EBANDS = -2666.05897551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07141463 eV energy without entropy = -444.09368093 energy(sigma->0) = -444.07883673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.1297952E+01 (-0.2909574E+01) number of electron 325.9999788 magnetization augmentation part 9.4711446 magnetization Broyden mixing: rms(total) = 0.11431E+01 rms(broyden)= 0.11381E+01 rms(prec ) = 0.12673E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9710 1.4824 0.7152 0.7152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38010.30424615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.93433093 PAW double counting = 30649.15675692 -29979.55135465 entropy T*S EENTRO = -0.01516180 eigenvalues EBANDS = -2663.23371125 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36936665 eV energy without entropy = -445.35420485 energy(sigma->0) = -445.36431272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2576 total energy-change (2. order) : 0.1697183E+01 (-0.5089908E+00) number of electron 325.9999815 magnetization augmentation part 9.1171804 magnetization Broyden mixing: rms(total) = 0.65803E+00 rms(broyden)= 0.64944E+00 rms(prec ) = 0.69250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 2.0327 0.8223 0.8223 0.4313 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38031.87003125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.50156464 PAW double counting = 32510.45344758 -31841.15297254 entropy T*S EENTRO = 0.00397625 eigenvalues EBANDS = -2642.25218741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67218338 eV energy without entropy = -443.67615963 energy(sigma->0) = -443.67350879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4124735E+00 (-0.1929173E+00) number of electron 325.9999805 magnetization augmentation part 9.2027881 magnetization Broyden mixing: rms(total) = 0.22686E+00 rms(broyden)= 0.22573E+00 rms(prec ) = 0.24295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0489 2.3438 0.9572 0.9572 0.4933 0.4933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38054.02150114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.62555177 PAW double counting = 34661.85550918 -33992.49153546 entropy T*S EENTRO = -0.02508625 eigenvalues EBANDS = -2621.84666736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25970992 eV energy without entropy = -443.23462366 energy(sigma->0) = -443.25134783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1762368E-02 (-0.2534548E-01) number of electron 325.9999808 magnetization augmentation part 9.1595478 magnetization Broyden mixing: rms(total) = 0.19474E+00 rms(broyden)= 0.19463E+00 rms(prec ) = 0.21540E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 2.3413 1.5536 0.8849 0.8849 0.5388 0.5388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38065.99171680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85070964 PAW double counting = 35374.80197530 -34705.51937574 entropy T*S EENTRO = -0.02314391 eigenvalues EBANDS = -2611.02041539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25794755 eV energy without entropy = -443.23480364 energy(sigma->0) = -443.25023291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.8587089E-02 (-0.5502321E-01) number of electron 325.9999802 magnetization augmentation part 9.2584247 magnetization Broyden mixing: rms(total) = 0.18400E+00 rms(broyden)= 0.18159E+00 rms(prec ) = 0.21038E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1620 2.2986 2.2986 0.9366 0.9366 0.6039 0.6039 0.4560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38066.75857895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95905798 PAW double counting = 35232.20125417 -34562.80396493 entropy T*S EENTRO = -0.05286830 eigenvalues EBANDS = -2610.45545394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26653464 eV energy without entropy = -443.21366633 energy(sigma->0) = -443.24891187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.1759145E-01 (-0.1681991E-01) number of electron 325.9999806 magnetization augmentation part 9.1790754 magnetization Broyden mixing: rms(total) = 0.66627E-01 rms(broyden)= 0.64671E-01 rms(prec ) = 0.72344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 2.4457 2.4457 0.9050 0.9050 0.5857 0.5857 0.6941 0.4358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38065.94534695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06718651 PAW double counting = 35162.69378192 -34493.27502142 entropy T*S EENTRO = -0.02642937 eigenvalues EBANDS = -2611.40713323 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.24894318 eV energy without entropy = -443.22251382 energy(sigma->0) = -443.24013339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2127500E-02 (-0.1979057E-02) number of electron 325.9999805 magnetization augmentation part 9.1993109 magnetization Broyden mixing: rms(total) = 0.22490E-01 rms(broyden)= 0.22279E-01 rms(prec ) = 0.26706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1350 2.5277 2.5277 0.8900 0.8900 0.8989 0.8989 0.5770 0.5770 0.4277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38065.76638802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09530049 PAW double counting = 35114.66958059 -34445.21668326 entropy T*S EENTRO = -0.03460935 eigenvalues EBANDS = -2611.64229049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25107068 eV energy without entropy = -443.21646134 energy(sigma->0) = -443.23953424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1918943E-02 (-0.3856969E-03) number of electron 325.9999805 magnetization augmentation part 9.2018855 magnetization Broyden mixing: rms(total) = 0.12902E-01 rms(broyden)= 0.12896E-01 rms(prec ) = 0.16681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1561 2.5338 2.4918 1.4015 0.9925 0.9925 0.7790 0.7790 0.5821 0.5821 0.4269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38065.23468783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11672964 PAW double counting = 35086.23494048 -34416.77297571 entropy T*S EENTRO = -0.03413654 eigenvalues EBANDS = -2612.20687902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25298963 eV energy without entropy = -443.21885309 energy(sigma->0) = -443.24161078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.2580587E-02 (-0.2099665E-03) number of electron 325.9999805 magnetization augmentation part 9.1991947 magnetization Broyden mixing: rms(total) = 0.94970E-02 rms(broyden)= 0.94721E-02 rms(prec ) = 0.12485E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1943 2.7603 2.4784 1.5568 1.1373 0.9340 0.9340 0.8743 0.8743 0.5798 0.5798 0.4278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38064.71636648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15036401 PAW double counting = 35065.65305276 -34396.19871937 entropy T*S EENTRO = -0.03334358 eigenvalues EBANDS = -2612.75457690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25557021 eV energy without entropy = -443.22222664 energy(sigma->0) = -443.24445569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2180241E-02 (-0.8898602E-04) number of electron 325.9999805 magnetization augmentation part 9.2054322 magnetization Broyden mixing: rms(total) = 0.70979E-02 rms(broyden)= 0.70341E-02 rms(prec ) = 0.98715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2107 2.9799 2.3441 1.9559 1.0916 1.0916 0.9320 0.9320 0.8083 0.8083 0.5786 0.5786 0.4280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38063.89215110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14502943 PAW double counting = 35045.48109895 -34376.02141236 entropy T*S EENTRO = -0.03420151 eigenvalues EBANDS = -2613.58013322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25775046 eV energy without entropy = -443.22354895 energy(sigma->0) = -443.24634995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2121136E-02 (-0.6796757E-04) number of electron 325.9999805 magnetization augmentation part 9.2033406 magnetization Broyden mixing: rms(total) = 0.38441E-02 rms(broyden)= 0.38194E-02 rms(prec ) = 0.55775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 3.2035 2.3140 2.3140 1.1964 1.1964 0.9038 0.9038 0.9406 0.8028 0.8028 0.5777 0.5777 0.4281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38063.29976860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16175018 PAW double counting = 35048.47677500 -34379.02466742 entropy T*S EENTRO = -0.03244775 eigenvalues EBANDS = -2614.18553235 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.25987159 eV energy without entropy = -443.22742384 energy(sigma->0) = -443.24905567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1981610E-02 (-0.3763906E-04) number of electron 325.9999805 magnetization augmentation part 9.2003050 magnetization Broyden mixing: rms(total) = 0.75130E-02 rms(broyden)= 0.74671E-02 rms(prec ) = 0.86911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3357 3.9015 2.5478 2.5478 1.3856 1.3856 0.9279 0.9279 0.9694 0.9694 0.7758 0.7758 0.5784 0.5784 0.4280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38062.62642835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16722318 PAW double counting = 35055.84813869 -34386.39772518 entropy T*S EENTRO = -0.03079749 eigenvalues EBANDS = -2614.86628340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26185320 eV energy without entropy = -443.23105571 energy(sigma->0) = -443.25158737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1546851E-02 (-0.4847358E-04) number of electron 325.9999805 magnetization augmentation part 9.2011145 magnetization Broyden mixing: rms(total) = 0.36502E-02 rms(broyden)= 0.36385E-02 rms(prec ) = 0.40978E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 4.8760 2.5461 2.5461 1.4065 1.4065 1.0029 1.0029 0.9605 0.9605 0.4280 0.5786 0.5786 0.8205 0.8205 0.7101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38061.84180206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16270938 PAW double counting = 35058.56567423 -34389.11543607 entropy T*S EENTRO = -0.03009821 eigenvalues EBANDS = -2615.64846668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26340005 eV energy without entropy = -443.23330184 energy(sigma->0) = -443.25336732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5306599E-03 (-0.1281022E-04) number of electron 325.9999805 magnetization augmentation part 9.2013345 magnetization Broyden mixing: rms(total) = 0.36847E-02 rms(broyden)= 0.36799E-02 rms(prec ) = 0.41267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 5.1840 2.6458 2.6458 1.7171 1.7171 1.2071 1.2071 0.9392 0.9392 0.4280 0.5783 0.5783 0.8139 0.8139 0.8894 0.8051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38061.34087139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15984831 PAW double counting = 35059.22802988 -34389.77651511 entropy T*S EENTRO = -0.02911609 eigenvalues EBANDS = -2616.14932565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26393071 eV energy without entropy = -443.23481462 energy(sigma->0) = -443.25422535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2259539E-03 (-0.1376676E-04) number of electron 325.9999805 magnetization augmentation part 9.2025960 magnetization Broyden mixing: rms(total) = 0.14079E-02 rms(broyden)= 0.13749E-02 rms(prec ) = 0.15202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4629 5.9359 2.6311 2.6311 1.9345 1.9345 1.0902 1.0902 0.9589 0.9589 0.4280 0.5784 0.5784 0.9134 0.9134 0.8199 0.8199 0.6535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38060.92378241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15487210 PAW double counting = 35060.17651260 -34390.72397436 entropy T*S EENTRO = -0.02840529 eigenvalues EBANDS = -2616.56339866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26415667 eV energy without entropy = -443.23575138 energy(sigma->0) = -443.25468824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.6572695E-04 (-0.3030463E-05) number of electron 325.9999805 magnetization augmentation part 9.2028860 magnetization Broyden mixing: rms(total) = 0.13027E-02 rms(broyden)= 0.12934E-02 rms(prec ) = 0.14796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 6.1150 2.6808 2.6808 2.1711 2.1711 1.0734 1.0734 0.4280 0.5783 0.5783 0.9463 0.9463 0.8731 0.8224 0.8654 0.8654 0.7917 0.7917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38060.72126037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15357069 PAW double counting = 35059.17221512 -34389.71869027 entropy T*S EENTRO = -0.02783936 eigenvalues EBANDS = -2616.76623756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26422239 eV energy without entropy = -443.23638304 energy(sigma->0) = -443.25494261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.3123184E-04 (-0.2866698E-05) number of electron 325.9999805 magnetization augmentation part 9.2030312 magnetization Broyden mixing: rms(total) = 0.12689E-02 rms(broyden)= 0.12627E-02 rms(prec ) = 0.15089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 6.1331 2.6877 2.6877 2.1738 2.1738 1.0746 1.0746 0.4280 0.5783 0.5783 0.9463 0.9463 0.8487 0.8487 0.8558 0.8558 0.7823 0.7823 0.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38060.53820422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15248531 PAW double counting = 35059.11270158 -34389.65847643 entropy T*S EENTRO = -0.02714935 eigenvalues EBANDS = -2616.94962986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26425362 eV energy without entropy = -443.23710428 energy(sigma->0) = -443.25520384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.3962741E-06 (-0.3993579E-06) number of electron 325.9999805 magnetization augmentation part 9.2030312 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23391.76214514 -Hartree energ DENC = -38060.52053641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15259534 PAW double counting = 35059.27556494 -34389.82139534 entropy T*S EENTRO = -0.02703916 eigenvalues EBANDS = -2616.96746273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.26425402 eV energy without entropy = -443.23721486 energy(sigma->0) = -443.25524097 -------------------------------------------------------------------------------------------------------- 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 -89.7132 2 -89.7544 3 -89.7102 4 -89.7337 5 -89.9269 6 -89.8920 7 -89.6047 8 -90.0516 9 -89.6146 10 -90.0443 11 -91.1647 12 -89.6843 13 -89.7464 14 -89.7066 15 -89.8161 16 -89.8765 17 -89.9461 18 -89.7270 19 -90.0388 20 -89.7438 21 -90.0517 22 -89.7106 23 -89.7679 24 -89.7128 25 -89.7197 26 -90.0764 27 -89.9823 28 -89.6001 29 -90.0556 30 -89.6417 31 -90.0485 32 -89.6888 33 -89.7469 34 -89.6956 35 -89.7925 36 -89.8809 37 -90.1152 38 -89.7653 39 -90.0386 40 -89.7841 41 -90.0517 42 -90.9799 43 -77.1118 44 -76.7691 45 -76.8395 46 -76.8387 47 -76.6867 48 -76.8030 49 -76.8388 50 -76.8419 51 -76.5954 52 -76.8516 53 -76.8331 54 -76.8393 55 -76.6922 56 -76.8982 57 -76.8401 58 -76.8353 59 -39.9595 60 -40.1448 61 -40.1740 62 -39.8610 63 -41.1939 64 -40.1707 65 -40.1462 66 -40.4576 67 -39.9904 68 -40.1549 69 -40.1714 70 -39.8441 71 -40.1721 72 -40.1408 73 -36.4588 74 -70.1810 75 -81.0352 76 -81.0161 77 -80.9472 78 -80.6559 79 -76.8927 80 -80.2452 E-fermi : -0.6689 XC(G=0): -5.5224 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.6363 2.00000 2 -25.4548 2.00000 3 -24.9178 2.00000 4 -24.5989 2.00000 5 -23.6675 2.00000 6 -21.5970 2.00000 7 -21.5769 2.00000 8 -21.5334 2.00000 9 -21.3027 2.00000 10 -21.1737 2.00000 11 -21.0471 2.00000 12 -21.0469 2.00000 13 -21.0456 2.00000 14 -21.0440 2.00000 15 -21.0394 2.00000 16 -20.9387 2.00000 17 -20.9222 2.00000 18 -20.8909 2.00000 19 -20.6072 2.00000 20 -20.5471 2.00000 21 -20.3999 2.00000 22 -20.2974 2.00000 23 -16.7052 2.00000 24 -12.2573 2.00000 25 -11.6323 2.00000 26 -11.3329 2.00000 27 -11.1890 2.00000 28 -11.0963 2.00000 29 -10.9244 2.00000 30 -10.7717 2.00000 31 -10.6369 2.00000 32 -10.6044 2.00000 33 -10.4619 2.00000 34 -10.2602 2.00000 35 -10.2352 2.00000 36 -10.1298 2.00000 37 -10.1151 2.00000 38 -10.0669 2.00000 39 -9.9783 2.00000 40 -9.9528 2.00000 41 -9.7386 2.00000 42 -9.6501 2.00000 43 -9.6154 2.00000 44 -9.5552 2.00000 45 -9.5314 2.00000 46 -9.4580 2.00000 47 -9.3214 2.00000 48 -9.0277 2.00000 49 -9.0137 2.00000 50 -8.9815 2.00000 51 -8.7906 2.00000 52 -8.6857 2.00000 53 -8.5875 2.00000 54 -8.5025 2.00000 55 -8.3311 2.00000 56 -8.2229 2.00000 57 -8.1322 2.00000 58 -7.9308 2.00000 59 -7.7575 2.00000 60 -7.7002 2.00000 61 -7.6149 2.00000 62 -7.5896 2.00000 63 -7.5701 2.00000 64 -7.4960 2.00000 65 -7.4697 2.00000 66 -7.3622 2.00000 67 -7.2800 2.00000 68 -7.0987 2.00000 69 -7.0037 2.00000 70 -6.9804 2.00000 71 -6.8984 2.00000 72 -6.8081 2.00000 73 -6.7339 2.00000 74 -6.7235 2.00000 75 -6.6532 2.00000 76 -6.6157 2.00000 77 -6.5390 2.00000 78 -6.3546 2.00000 79 -6.2826 2.00000 80 -6.2104 2.00000 81 -6.1487 2.00000 82 -6.0820 2.00000 83 -5.9902 2.00000 84 -5.9398 2.00000 85 -5.8594 2.00000 86 -5.7775 2.00000 87 -5.7192 2.00000 88 -5.6561 2.00000 89 -5.5860 2.00000 90 -5.5569 2.00000 91 -5.5516 2.00000 92 -5.4404 2.00000 93 -5.3897 2.00000 94 -5.3142 2.00000 95 -5.2000 2.00000 96 -5.1136 2.00000 97 -5.0987 2.00000 98 -4.9673 2.00000 99 -4.9219 2.00000 100 -4.9095 2.00000 101 -4.8640 2.00000 102 -4.8622 2.00000 103 -4.8287 2.00000 104 -4.7491 2.00000 105 -4.7171 2.00000 106 -4.6398 2.00000 107 -4.6233 2.00000 108 -4.6121 2.00000 109 -4.5712 2.00000 110 -4.5367 2.00000 111 -4.5022 2.00000 112 -4.4949 2.00000 113 -4.4169 2.00000 114 -4.3991 2.00000 115 -4.3693 2.00000 116 -4.3090 2.00000 117 -4.2814 2.00000 118 -4.1383 2.00000 119 -4.1083 2.00000 120 -4.0934 2.00000 121 -4.0243 2.00000 122 -3.9924 2.00000 123 -3.9767 2.00000 124 -3.7982 2.00000 125 -3.7494 2.00000 126 -3.6559 2.00000 127 -3.6217 2.00000 128 -3.6151 2.00000 129 -3.5770 2.00000 130 -3.5393 2.00000 131 -3.4635 2.00000 132 -3.4273 2.00000 133 -3.3902 2.00000 134 -3.3587 2.00000 135 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-.100E+02 -.829E-02 -.284E-01 -.590E-03 0.363E+02 -.813E+03 -.661E+02 -.388E+02 0.838E+03 0.699E+02 0.287E+01 -.291E+02 -.445E+01 -.388E-02 0.674E-02 0.416E-02 -.232E+03 -.852E+03 0.270E+03 0.244E+03 0.866E+03 -.282E+03 -.105E+02 -.146E+02 0.119E+02 0.126E-01 -.207E-01 -.316E-01 ----------------------------------------------------------------------------------------------- -.106E+03 0.490E+02 0.337E+02 -.568E-13 -.341E-12 -.114E-12 0.106E+03 -.487E+02 -.336E+02 0.533E-02 -.308E+00 -.221E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50536 7.78944 0.67937 0.002712 0.001406 0.037304 6.50977 9.75719 4.81570 -0.000997 0.009651 0.004092 0.75718 7.78436 2.08773 0.003773 -0.001420 -0.031065 0.75977 9.70946 3.44392 -0.008840 0.011684 -0.006027 6.57529 13.73315 4.74666 0.039772 -0.400953 -0.410442 0.79006 13.61276 3.31514 -0.029174 -0.063533 0.149544 6.49521 11.61867 0.71751 -0.002449 0.049066 0.008572 6.47753 5.81669 4.79171 -0.000085 -0.002258 -0.029659 0.75996 11.61140 2.08387 0.013152 0.000981 -0.017132 0.72902 5.79807 3.40141 0.000155 -0.007663 0.029262 2.66346 16.60452 5.63269 -2.376327 0.182853 1.526438 6.50860 7.80044 6.12073 -0.000081 -0.000389 0.033591 6.50860 9.73010 10.17529 -0.010542 0.010562 0.001689 0.75921 7.82342 7.52399 0.003592 0.000288 -0.035212 0.76717 9.80991 8.80847 0.004335 0.003571 0.005579 6.52792 13.60814 10.29714 -0.006520 -0.112389 -0.252756 0.78234 13.73224 8.89776 -0.177693 -1.927730 1.091648 6.52086 11.75832 6.08094 0.000643 -0.034568 0.016790 6.47740 5.79752 10.21513 0.004787 -0.008069 -0.022442 0.77006 11.79422 7.49093 -0.016115 0.015350 -0.018601 0.73106 5.82467 8.83218 0.002701 -0.006017 0.020397 2.67369 7.78968 0.68065 0.005566 0.003891 0.039621 2.67976 9.74256 4.80886 0.002709 0.020049 -0.023434 4.59014 7.79281 2.08712 0.001568 0.012898 -0.038372 4.59745 9.72014 3.44384 0.000144 0.018124 0.009764 2.69244 13.66212 4.71332 0.029434 -0.714816 -0.688754 4.64267 13.70529 3.37877 0.074018 -0.357183 0.076805 2.70096 11.61340 0.73575 -0.000428 0.042131 0.010480 2.64424 5.80911 4.79074 0.003945 -0.006728 -0.041070 4.60766 11.66424 2.14415 -0.021488 -0.034516 0.012137 4.56112 5.80574 3.40213 0.003499 -0.007226 0.034679 2.67129 7.79088 6.11917 0.003190 0.012859 0.046828 2.68588 9.73227 10.18049 0.000948 0.010803 0.003455 4.58925 7.80822 7.51472 0.006292 -0.003383 -0.035689 4.59680 9.78421 8.80119 -0.007375 0.006287 0.022573 2.69709 13.59896 10.32050 -0.077937 -0.094149 -0.269798 4.59452 13.69243 8.89378 0.018904 -0.312825 0.419025 2.68683 11.72924 6.08632 0.020178 -0.019408 0.056410 2.64646 5.79795 10.21670 0.004190 -0.010444 -0.022558 4.60434 11.76527 7.48981 -0.000068 0.029381 -0.028285 4.56152 5.81669 8.83048 0.002705 -0.009656 0.021886 4.57854 16.74033 8.03508 1.233479 -0.690898 0.983503 2.55553 14.95640 5.71000 1.033008 1.227668 -0.035876 0.86306 14.93315 2.27500 0.026248 0.068225 0.013839 2.56147 4.50635 5.85994 0.001002 0.009112 0.002886 0.64408 4.48823 2.34079 -0.002347 0.003052 -0.004134 2.77783 14.92492 0.50397 0.055486 0.097635 0.084941 0.85039 15.18181 8.33376 1.033081 0.606236 0.510322 2.56138 4.49259 0.44503 -0.002790 0.001982 0.002799 0.64716 4.54102 7.74058 -0.002276 0.006474 -0.006111 6.61232 15.01330 5.76573 -0.199874 0.307957 0.332379 4.72609 14.94972 2.25888 -0.059485 0.233455 0.135376 6.39175 4.51691 5.86437 -0.000242 0.004897 0.001205 4.47848 4.49719 2.33969 -0.001662 0.007635 -0.002213 6.60563 14.93969 0.47584 -0.002420 0.087272 0.088889 4.55171 15.09933 8.04848 -0.196631 0.507432 -0.290337 6.39357 4.49240 0.44378 -0.002948 0.005139 0.002027 4.47683 4.52909 7.74383 -0.001526 0.001683 -0.005183 0.09690 15.04274 1.62562 -0.018635 -0.020064 -0.015764 7.15190 4.43398 6.51676 0.002373 -0.001078 -0.000659 1.40246 4.39878 1.68884 0.003378 -0.001319 -0.000535 2.01236 15.03969 1.15724 -0.006018 -0.023057 -0.032888 0.56411 15.86477 7.76451 -0.730305 1.370287 -1.339147 7.15156 4.40291 1.09651 0.002738 -0.002727 -0.002191 1.40903 4.44775 7.09134 0.001234 -0.002986 0.001323 7.27129 15.73485 5.74898 0.121491 0.116440 -0.161137 3.94189 15.06266 1.63195 -0.054416 -0.031448 -0.063829 3.32022 4.42236 6.51337 0.005761 -0.002111 -0.000563 5.23671 4.40693 1.68749 0.002360 -0.000947 0.000116 5.84575 15.04047 1.14205 0.047458 -0.008271 -0.068077 3.32017 4.40401 1.09680 0.000189 -0.000293 -0.000655 5.23783 4.44180 7.09266 0.003437 -0.004587 -0.000228 3.42821 18.82221 6.98575 -0.747105 3.400802 0.914105 3.53171 17.38719 6.86987 -0.299438 0.479675 0.675436 6.10081 17.16240 7.82055 -0.054407 0.130855 -0.172149 2.44014 17.26410 4.25256 -0.425760 -0.256192 -2.281402 4.19875 17.23427 9.49962 -0.209302 0.083469 -0.109227 1.09755 16.85807 6.16397 -0.075044 -0.032121 0.236682 3.31032 20.04766 7.19600 0.420213 -3.832440 -0.610093 4.25465 17.98867 5.38082 1.582900 -0.153356 -0.490703 ----------------------------------------------------------------------------------- total drift: 0.070004 -0.010342 0.073880 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.2642540210 eV energy without entropy= -443.2372148564 energy(sigma->0) = -443.25524097 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.929 0.173 1.805 6 0.709 0.929 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.625 0.939 0.480 2.044 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.713 0.918 0.151 1.783 17 0.703 0.941 0.218 1.862 18 0.726 0.920 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.917 0.055 1.697 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.707 0.930 0.171 1.808 27 0.709 0.920 0.152 1.782 28 0.725 0.939 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.726 0.930 0.058 1.714 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.920 0.152 1.784 37 0.705 0.910 0.167 1.782 38 0.724 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.055 1.698 41 0.706 0.916 0.149 1.770 42 0.629 0.962 0.491 2.083 43 1.245 2.957 0.006 4.208 44 1.246 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.228 3.038 0.008 4.274 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.241 2.958 0.010 4.209 52 1.246 2.943 0.009 4.197 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.973 0.005 4.214 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 0.136 0.006 0.000 0.142 63 0.155 0.007 0.001 0.163 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 0.135 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.097 0.003 0.000 0.100 74 1.016 2.070 0.011 3.097 75 1.474 3.752 0.006 5.231 76 1.477 3.768 0.007 5.252 77 1.475 3.746 0.006 5.228 78 1.470 3.756 0.004 5.230 79 1.476 3.665 0.002 5.143 80 1.502 3.612 0.004 5.117 -------------------------------------------------- tot 61.80 110.48 5.09 177.36 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 752.907 User time (sec): 751.247 System time (sec): 1.660 Elapsed time (sec): 752.986 Maximum memory used (kb): 1579532. Average memory used (kb): N/A Minor page faults: 164110 Major page faults: 0 Voluntary context switches: 8270