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 15:50:32 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 2.37 3 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 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.100 0.459 0.192- 4 2.34 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 0.320 0.657 0.522- 76 1.58 43 1.59 78 1.61 74 1.75 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 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.100 0.542 0.825- 48 1.67 16 2.34 36 2.35 20 2.41 18 0.851 0.464 0.562- 20 2.37 2 2.37 40 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 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.41 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 2.37 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 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.540 0.432- 43 1.67 27 2.34 6 2.35 38 2.39 27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.195- 25 2.34 7 2.35 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.69 28 2.35 17 2.35 37 2.35 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39 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 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.659 0.741- 77 1.58 75 1.59 56 1.60 74 1.79 43 0.357 0.595 0.517- 11 1.59 26 1.67 44 0.112 0.590 0.211- 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 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.136 0.603 0.771- 63 0.98 17 1.67 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 0.858 0.593 0.533- 66 0.98 5 1.68 52 0.614 0.591 0.212- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.744- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 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 0.105- 47 1.01 63 0.058 0.623 0.717- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.945 0.621 0.524- 51 0.98 67 0.514 0.594 0.152- 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 0.684 0.175 0.654- 58 1.01 73 0.435 0.752 0.654- 79 0.96 74 0.470 0.687 0.622- 80 1.52 11 1.75 42 1.79 75 0.797 0.679 0.719- 42 1.59 76 0.313 0.677 0.384- 11 1.58 77 0.546 0.681 0.872- 42 1.58 78 0.127 0.669 0.572- 11 1.61 79 0.432 0.789 0.665- 73 0.96 80 0.585 0.705 0.516- 74 1.52 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) 0.848963800 0.307567650 0.063029400 0.849482430 0.385198290 0.444160570 0.098898730 0.307304580 0.192430240 0.098851060 0.383454440 0.317863060 0.856705430 0.541127590 0.436548630 0.103246790 0.537574430 0.307296610 0.848234430 0.458844220 0.066296960 0.845326870 0.229679860 0.442001530 0.099502500 0.458567200 0.191624740 0.095145330 0.228926680 0.313998000 0.320133390 0.656530100 0.521626840 0.849380530 0.307922680 0.565073170 0.849331380 0.384231930 0.938900560 0.099135410 0.308754380 0.693888330 0.099921910 0.387068930 0.813343450 0.850198550 0.537292550 0.948542630 0.100432710 0.541960150 0.824816020 0.850838510 0.464060480 0.561998280 0.845363050 0.228920120 0.942464530 0.099721730 0.465971960 0.691688560 0.095486370 0.229940590 0.815064850 0.349058690 0.307552430 0.063142830 0.349480640 0.385083720 0.443421020 0.599068050 0.307686790 0.192463250 0.600049920 0.383614060 0.318477990 0.354408550 0.539793900 0.432152730 0.606783160 0.539469910 0.310349680 0.352065560 0.458840190 0.067986940 0.345172660 0.229442790 0.441826340 0.601355100 0.459680500 0.195477460 0.595315450 0.229278150 0.314042220 0.348749640 0.307741850 0.564886470 0.350253090 0.384376880 0.939564850 0.598996010 0.308287650 0.693250730 0.599673070 0.386351140 0.812548870 0.348617720 0.536691870 0.950865280 0.597679750 0.539377120 0.824816830 0.350298490 0.463964670 0.563119340 0.345418520 0.228907410 0.942633300 0.601043130 0.464647530 0.691354330 0.595315180 0.229622330 0.814924030 0.603848620 0.658996390 0.741107080 0.356903100 0.594609250 0.517009480 0.111815900 0.589951390 0.210958810 0.334395560 0.177964890 0.540713510 0.084062800 0.177127920 0.216007990 0.364260410 0.589148490 0.046395450 0.135623000 0.602839370 0.770967270 0.334209610 0.177261440 0.041025050 0.084409060 0.179167590 0.714246900 0.858264080 0.593045990 0.532721090 0.613803840 0.591133730 0.212485180 0.834169780 0.178275140 0.541075800 0.584450480 0.177515800 0.215939530 0.861960740 0.589880450 0.043891560 0.594204570 0.595953520 0.743863650 0.834340490 0.177291930 0.040892530 0.584266440 0.178680820 0.714565670 0.012445290 0.593475720 0.150082560 0.933354880 0.175150910 0.601316550 0.183053910 0.173744640 0.155832700 0.263345480 0.593568750 0.105454050 0.058324000 0.622732880 0.716689060 0.933274520 0.173876080 0.101123030 0.183878960 0.175640690 0.654358480 0.944800730 0.621025780 0.523648690 0.513926880 0.594001410 0.151508950 0.433462560 0.174715340 0.600979970 0.683382550 0.174070740 0.155729920 0.762889430 0.593909030 0.104578790 0.433213650 0.173941890 0.101215780 0.683593300 0.175387380 0.654467890 0.435113640 0.751832830 0.653711540 0.469926250 0.686633860 0.621791320 0.797376070 0.679069590 0.719393670 0.312835560 0.677124460 0.384435810 0.545835630 0.681212290 0.871522970 0.127293900 0.668777200 0.571883680 0.432016200 0.789227160 0.664879820 0.584607530 0.705161860 0.515818120 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) 0.84896380 0.30756765 0.06302940 0.84948243 0.38519829 0.44416057 0.09889873 0.30730458 0.19243024 0.09885106 0.38345444 0.31786306 0.85670543 0.54112759 0.43654863 0.10324679 0.53757443 0.30729661 0.84823443 0.45884422 0.06629696 0.84532687 0.22967986 0.44200153 0.09950250 0.45856720 0.19162474 0.09514533 0.22892668 0.31399800 0.32013339 0.65653010 0.52162684 0.84938053 0.30792268 0.56507317 0.84933138 0.38423193 0.93890056 0.09913541 0.30875438 0.69388833 0.09992191 0.38706893 0.81334345 0.85019855 0.53729255 0.94854263 0.10043271 0.54196015 0.82481602 0.85083851 0.46406048 0.56199828 0.84536305 0.22892012 0.94246453 0.09972173 0.46597196 0.69168856 0.09548637 0.22994059 0.81506485 0.34905869 0.30755243 0.06314283 0.34948064 0.38508372 0.44342102 0.59906805 0.30768679 0.19246325 0.60004992 0.38361406 0.31847799 0.35440855 0.53979390 0.43215273 0.60678316 0.53946991 0.31034968 0.35206556 0.45884019 0.06798694 0.34517266 0.22944279 0.44182634 0.60135510 0.45968050 0.19547746 0.59531545 0.22927815 0.31404222 0.34874964 0.30774185 0.56488647 0.35025309 0.38437688 0.93956485 0.59899601 0.30828765 0.69325073 0.59967307 0.38635114 0.81254887 0.34861772 0.53669187 0.95086528 0.59767975 0.53937712 0.82481683 0.35029849 0.46396467 0.56311934 0.34541852 0.22890741 0.94263330 0.60104313 0.46464753 0.69135433 0.59531518 0.22962233 0.81492403 0.60384862 0.65899639 0.74110708 0.35690310 0.59460925 0.51700948 0.11181590 0.58995139 0.21095881 0.33439556 0.17796489 0.54071351 0.08406280 0.17712792 0.21600799 0.36426041 0.58914849 0.04639545 0.13562300 0.60283937 0.77096727 0.33420961 0.17726144 0.04102505 0.08440906 0.17916759 0.71424690 0.85826408 0.59304599 0.53272109 0.61380384 0.59113373 0.21248518 0.83416978 0.17827514 0.54107580 0.58445048 0.17751580 0.21593953 0.86196074 0.58988045 0.04389156 0.59420457 0.59595352 0.74386365 0.83434049 0.17729193 0.04089253 0.58426644 0.17868082 0.71456567 0.01244529 0.59347572 0.15008256 0.93335488 0.17515091 0.60131655 0.18305391 0.17374464 0.15583270 0.26334548 0.59356875 0.10545405 0.05832400 0.62273288 0.71668906 0.93327452 0.17387608 0.10112303 0.18387896 0.17564069 0.65435848 0.94480073 0.62102578 0.52364869 0.51392688 0.59400141 0.15150895 0.43346256 0.17471534 0.60097997 0.68338255 0.17407074 0.15572992 0.76288943 0.59390903 0.10457879 0.43321365 0.17394189 0.10121578 0.68359330 0.17538738 0.65446789 0.43511364 0.75183283 0.65371154 0.46992625 0.68663386 0.62179132 0.79737607 0.67906959 0.71939367 0.31283556 0.67712446 0.38443581 0.54583563 0.68121229 0.87152297 0.12729390 0.66877720 0.57188368 0.43201620 0.78922716 0.66487982 0.58460753 0.70516186 0.51581812 position of ions in cartesian coordinates (Angst): 6.50569450 7.78951982 0.68306600 6.50966881 9.75560893 4.81348358 0.75787086 7.78285725 2.08541654 0.75750556 9.71144384 3.44476463 6.56501938 13.70470557 4.73099101 0.79119048 13.61471753 3.33025326 6.50010526 11.62078048 0.71847739 6.47782434 5.81691807 4.79008550 0.76249761 11.61376462 2.07668713 0.72910818 5.79784288 3.40287797 2.45321418 16.62741262 5.65300569 6.50888794 7.79851138 6.12384486 6.50851130 9.73113471 10.17510948 0.75968456 7.81957518 7.51984824 0.76571159 9.80298513 8.81441444 6.51515651 13.60757858 10.27960310 0.76962590 13.72579115 8.93874566 6.52006059 11.75288853 6.09052148 6.47810159 5.79767674 10.21373315 0.76417759 11.80129905 7.49600876 0.73172160 5.82352137 8.83306970 2.67487165 7.78913435 0.68429527 2.67810509 9.75270731 4.80546888 4.59071837 7.79253718 2.08577428 4.59824254 9.71548641 3.45142878 2.71586816 13.67092827 4.68335149 4.64984003 13.66272283 3.36334017 2.69791359 11.62067842 0.73679215 2.64509261 5.81091399 4.78818692 4.60824427 11.64196028 2.11844006 4.56196182 5.80674428 3.40335719 2.67250337 7.79393164 6.12182155 2.68402445 9.73480574 10.18230857 4.59016632 7.80775468 7.51293841 4.59535470 9.78480624 8.80580337 2.67149245 13.59236564 10.30477426 4.58007969 13.66037282 8.93875444 2.68437236 11.75046203 6.10267070 2.64697666 5.79735485 10.21556216 4.60585361 11.76775627 7.49238663 4.56195976 5.81546105 8.83154359 4.62735236 16.68987437 8.03157011 2.73498415 15.05919279 5.60296616 0.85685642 14.94122689 2.28621547 2.56250662 4.50717440 5.85985289 0.64418164 4.48597713 2.34093475 2.79136395 14.92089249 0.50279955 1.03929261 15.26763045 8.35517276 2.56108166 4.48935868 0.44459913 0.64683507 4.53763422 7.74047936 6.57696347 15.01960135 5.77323696 4.70364021 14.97117107 2.30275714 6.39232644 4.51503185 5.86377912 4.47870247 4.49580065 2.34019283 6.60529135 14.93943025 0.47566425 4.55344904 15.09323804 8.06144378 6.39363461 4.49013088 0.44316298 4.47729216 4.52530618 7.74393395 0.09536950 15.03048478 1.62648372 7.15239178 4.43590698 6.51662379 1.40276042 4.40029150 1.68879949 2.01804275 15.03284088 1.14283296 0.44694264 15.77145747 7.76694568 7.15177597 4.40362038 1.09589657 1.40908286 4.44831124 7.09145298 7.24010247 15.72822311 5.67491700 3.93827307 15.04379851 1.64194188 3.32166694 4.42487564 6.51297619 5.23682882 4.40855038 1.68768563 5.84609799 15.04145888 1.13334754 3.31975952 4.40528709 1.09690172 5.23844382 4.44189586 7.09263869 3.33431933 19.04106862 7.08444192 3.60109185 17.38982647 6.73851420 6.11037256 17.19825225 7.79625624 2.39729018 17.14898950 4.16623083 4.18279302 17.25251870 9.44492102 0.97546589 16.93758512 6.19765213 3.31058334 19.98812490 7.20547548 4.47990596 17.85907030 5.59005508 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2363 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 : 1704 total energy-change (2. order) : 0.2096567E+04 (-0.1161284E+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 = 23436.97024072 -Hartree energ DENC = -37610.63444921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45989722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01653642 eigenvalues EBANDS = -540.29954884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.56695635 eV energy without entropy = 2096.58349277 energy(sigma->0) = 2096.57246849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237185E+04 (-0.2151571E+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 = 23436.97024072 -Hartree energ DENC = -37610.63444921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45989722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00341704 eigenvalues EBANDS = -2777.50432496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.61786632 eV energy without entropy = -140.62128335 energy(sigma->0) = -140.61900533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3216466E+03 (-0.3184625E+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 = 23436.97024072 -Hartree energ DENC = -37610.63444921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45989722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00322062 eigenvalues EBANDS = -3099.15068565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.26442341 eV energy without entropy = -462.26764404 energy(sigma->0) = -462.26549695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1247845E+02 (-0.1241422E+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 = 23436.97024072 -Hartree energ DENC = -37610.63444921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45989722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343367 eigenvalues EBANDS = -3111.62935098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.74287571 eV energy without entropy = -474.74630937 energy(sigma->0) = -474.74402026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4389660E+00 (-0.4385985E+00) number of electron 325.9999840 magnetization augmentation part 11.8268073 magnetization Broyden mixing: rms(total) = 0.42254E+01 rms(broyden)= 0.42212E+01 rms(prec ) = 0.43792E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -37610.63444921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45989722 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00344261 eigenvalues EBANDS = -3112.06832594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.18184172 eV energy without entropy = -475.18528432 energy(sigma->0) = -475.18298925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2938935E+02 (-0.1255061E+02) number of electron 325.9999849 magnetization augmentation part 9.5036038 magnetization Broyden mixing: rms(total) = 0.24849E+01 rms(broyden)= 0.24840E+01 rms(prec ) = 0.25117E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38003.66003954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.30124883 PAW double counting = 19920.72634180 -19251.27037060 entropy T*S EENTRO = 0.00380213 eigenvalues EBANDS = -2708.74559364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.79249609 eV energy without entropy = -445.79629822 energy(sigma->0) = -445.79376347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1527740E+00 (-0.1601627E+01) number of electron 325.9999849 magnetization augmentation part 8.9346897 magnetization Broyden mixing: rms(total) = 0.10489E+01 rms(broyden)= 0.10487E+01 rms(prec ) = 0.10739E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1985 1.1985 1.1985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38073.43207883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.23087088 PAW double counting = 28339.31662114 -27669.95743456 entropy T*S EENTRO = 0.00327166 eigenvalues EBANDS = -2644.95863528 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94527007 eV energy without entropy = -445.94854173 energy(sigma->0) = -445.94636063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.5063639E+00 (-0.1866895E+00) number of electron 325.9999849 magnetization augmentation part 9.1597154 magnetization Broyden mixing: rms(total) = 0.44926E+00 rms(broyden)= 0.44922E+00 rms(prec ) = 0.46277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 1.0410 1.0410 2.3454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38088.07198110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.10304961 PAW double counting = 31658.63941807 -30989.01752475 entropy T*S EENTRO = 0.00314912 eigenvalues EBANDS = -2631.94713204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43890616 eV energy without entropy = -445.44205529 energy(sigma->0) = -445.43995587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5265107E-01 (-0.5325728E-01) number of electron 325.9999849 magnetization augmentation part 9.2201032 magnetization Broyden mixing: rms(total) = 0.85884E-01 rms(broyden)= 0.85839E-01 rms(prec ) = 0.91224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 2.4907 1.0908 1.0908 1.0280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38136.06480783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26828746 PAW double counting = 34726.33020969 -34056.92359722 entropy T*S EENTRO = 0.00321951 eigenvalues EBANDS = -2587.85168162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38625509 eV energy without entropy = -445.38947460 energy(sigma->0) = -445.38732826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.7520707E-02 (-0.1279082E-01) number of electron 325.9999849 magnetization augmentation part 9.1786666 magnetization Broyden mixing: rms(total) = 0.50679E-01 rms(broyden)= 0.50642E-01 rms(prec ) = 0.54258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 2.4246 1.6604 0.9796 1.0684 1.0684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38147.02461569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00020756 PAW double counting = 35087.36365770 -34417.92471172 entropy T*S EENTRO = 0.00345668 eigenvalues EBANDS = -2577.66388525 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39377580 eV energy without entropy = -445.39723248 energy(sigma->0) = -445.39492802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4751694E-02 (-0.2312407E-02) number of electron 325.9999849 magnetization augmentation part 9.1888818 magnetization Broyden mixing: rms(total) = 0.21761E-01 rms(broyden)= 0.21743E-01 rms(prec ) = 0.25039E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4163 2.5227 1.8767 1.0150 1.0150 1.0344 1.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38146.95858649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91646549 PAW double counting = 34970.51381827 -34300.96241134 entropy T*S EENTRO = 0.00351378 eigenvalues EBANDS = -2577.76344213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39852749 eV energy without entropy = -445.40204127 energy(sigma->0) = -445.39969875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2214946E-02 (-0.5098780E-03) number of electron 325.9999849 magnetization augmentation part 9.1920950 magnetization Broyden mixing: rms(total) = 0.12302E-01 rms(broyden)= 0.12296E-01 rms(prec ) = 0.15343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 2.7582 2.4790 0.9546 1.1063 1.1063 1.0394 1.0394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38149.68273690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06715171 PAW double counting = 34963.51685679 -34293.96464284 entropy T*S EENTRO = 0.00359707 eigenvalues EBANDS = -2575.19308318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40074244 eV energy without entropy = -445.40433951 energy(sigma->0) = -445.40194146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2811602E-02 (-0.3816293E-03) number of electron 325.9999849 magnetization augmentation part 9.1870761 magnetization Broyden mixing: rms(total) = 0.72178E-02 rms(broyden)= 0.72107E-02 rms(prec ) = 0.93206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 2.6889 2.3686 0.9959 0.9959 1.0487 1.0487 0.9982 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.01095283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16770953 PAW double counting = 34932.85564997 -34263.29455803 entropy T*S EENTRO = 0.00375673 eigenvalues EBANDS = -2572.97727433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40355404 eV energy without entropy = -445.40731077 energy(sigma->0) = -445.40480628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.6997950E-03 (-0.7605281E-04) number of electron 325.9999849 magnetization augmentation part 9.1904233 magnetization Broyden mixing: rms(total) = 0.52731E-02 rms(broyden)= 0.52703E-02 rms(prec ) = 0.75010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 2.7797 2.3232 1.3905 0.9939 0.9939 1.0961 1.0961 0.9755 0.7018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38151.93593816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16006808 PAW double counting = 34928.61924284 -34259.05803748 entropy T*S EENTRO = 0.00378913 eigenvalues EBANDS = -2573.04549316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40425383 eV energy without entropy = -445.40804296 energy(sigma->0) = -445.40551688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1621638E-02 (-0.5291984E-04) number of electron 325.9999849 magnetization augmentation part 9.1902704 magnetization Broyden mixing: rms(total) = 0.32742E-02 rms(broyden)= 0.32712E-02 rms(prec ) = 0.51639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4531 3.1656 2.4011 2.1962 0.9849 0.9849 1.0584 1.0584 1.0727 0.8044 0.8044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.56472764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18629784 PAW double counting = 34922.50075613 -34252.94862399 entropy T*S EENTRO = 0.00380335 eigenvalues EBANDS = -2572.43549609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40587547 eV energy without entropy = -445.40967882 energy(sigma->0) = -445.40714326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2485520E-02 (-0.3994654E-04) number of electron 325.9999849 magnetization augmentation part 9.1908854 magnetization Broyden mixing: rms(total) = 0.36795E-02 rms(broyden)= 0.36779E-02 rms(prec ) = 0.43693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 3.7532 2.4463 2.4463 0.9647 0.9647 1.0342 1.0342 1.0148 1.0148 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38153.04751419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19686413 PAW double counting = 34912.90698097 -34243.35706118 entropy T*S EENTRO = 0.00385176 eigenvalues EBANDS = -2571.96359741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40836099 eV energy without entropy = -445.41221276 energy(sigma->0) = -445.40964491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1075288E-02 (-0.2841503E-04) number of electron 325.9999849 magnetization augmentation part 9.1917181 magnetization Broyden mixing: rms(total) = 0.22037E-02 rms(broyden)= 0.22018E-02 rms(prec ) = 0.26430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 3.8667 2.5231 2.5231 1.0632 1.0632 1.0428 1.0428 1.0168 1.0216 1.0216 0.7398 0.7398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38153.19803241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20268117 PAW double counting = 34916.25697030 -34246.70720407 entropy T*S EENTRO = 0.00386728 eigenvalues EBANDS = -2571.81983348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40943628 eV energy without entropy = -445.41330356 energy(sigma->0) = -445.41072537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5441788E-03 (-0.1818240E-04) number of electron 325.9999849 magnetization augmentation part 9.1920599 magnetization Broyden mixing: rms(total) = 0.20144E-02 rms(broyden)= 0.20122E-02 rms(prec ) = 0.22903E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5345 4.5469 2.7251 2.3504 1.0182 1.0182 1.2762 1.2762 1.0000 1.0000 1.0453 1.0453 0.8231 0.8231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38153.11075506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20099661 PAW double counting = 34923.11745635 -34253.56744251 entropy T*S EENTRO = 0.00383571 eigenvalues EBANDS = -2571.90618648 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40998046 eV energy without entropy = -445.41381617 energy(sigma->0) = -445.41125903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3731502E-03 (-0.5024846E-05) number of electron 325.9999849 magnetization augmentation part 9.1917011 magnetization Broyden mixing: rms(total) = 0.17071E-02 rms(broyden)= 0.17068E-02 rms(prec ) = 0.18787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6041 5.4849 2.8027 2.3018 2.3018 1.0429 1.0429 0.9722 0.9722 1.0205 1.0205 0.9060 0.9060 0.8416 0.8416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38153.03087197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19928833 PAW double counting = 34925.55928947 -34256.00963582 entropy T*S EENTRO = 0.00378383 eigenvalues EBANDS = -2571.98432238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41035361 eV energy without entropy = -445.41413744 energy(sigma->0) = -445.41161489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.1823350E-03 (-0.3185607E-05) number of electron 325.9999849 magnetization augmentation part 9.1917160 magnetization Broyden mixing: rms(total) = 0.93716E-03 rms(broyden)= 0.93684E-03 rms(prec ) = 0.10501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 6.3232 3.0738 2.3537 2.3537 1.0841 1.0841 0.9894 0.9894 1.0756 1.0756 0.9774 0.9774 0.8730 0.8730 0.7987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.92186634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19743693 PAW double counting = 34928.18530174 -34258.63432745 entropy T*S EENTRO = 0.00375171 eigenvalues EBANDS = -2572.09294746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41053594 eV energy without entropy = -445.41428765 energy(sigma->0) = -445.41178651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.8113156E-04 (-0.1885309E-05) number of electron 325.9999849 magnetization augmentation part 9.1915635 magnetization Broyden mixing: rms(total) = 0.36869E-03 rms(broyden)= 0.36790E-03 rms(prec ) = 0.45972E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6490 6.5712 3.1030 2.3930 2.3930 1.1245 1.1245 1.1892 1.1892 1.0192 1.0192 0.9311 0.9311 0.9188 0.9188 0.7791 0.7791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.82659735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19692120 PAW double counting = 34928.62563159 -34259.07470810 entropy T*S EENTRO = 0.00373845 eigenvalues EBANDS = -2572.18771780 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41061708 eV energy without entropy = -445.41435553 energy(sigma->0) = -445.41186323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3653280E-04 (-0.3951440E-06) number of electron 325.9999849 magnetization augmentation part 9.1914792 magnetization Broyden mixing: rms(total) = 0.28672E-03 rms(broyden)= 0.28662E-03 rms(prec ) = 0.35581E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 6.9363 3.2551 2.5418 2.2235 1.8342 1.0938 1.0938 0.9899 0.9899 0.9643 0.9643 1.1377 1.0317 1.0317 0.9273 0.8100 0.8100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.75944756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19660263 PAW double counting = 34927.81584035 -34258.26481260 entropy T*S EENTRO = 0.00373167 eigenvalues EBANDS = -2572.25468302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41065361 eV energy without entropy = -445.41438528 energy(sigma->0) = -445.41189750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.3737208E-04 (-0.2607864E-06) number of electron 325.9999849 magnetization augmentation part 9.1914876 magnetization Broyden mixing: rms(total) = 0.17497E-03 rms(broyden)= 0.17490E-03 rms(prec ) = 0.21729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7371 7.4285 3.6682 2.6645 2.3204 2.3204 1.1119 1.1119 1.1053 1.1053 1.0440 1.0440 0.9464 0.9464 0.9599 0.9599 0.9376 0.7967 0.7967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.66631086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19638033 PAW double counting = 34926.36390293 -34256.81315060 entropy T*S EENTRO = 0.00371840 eigenvalues EBANDS = -2572.34734610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41069098 eV energy without entropy = -445.41440938 energy(sigma->0) = -445.41193045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.1787125E-04 (-0.2863075E-06) number of electron 325.9999849 magnetization augmentation part 9.1914759 magnetization Broyden mixing: rms(total) = 0.16217E-03 rms(broyden)= 0.16203E-03 rms(prec ) = 0.18016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6779 7.4552 3.7767 2.7047 2.3309 2.3309 1.1130 1.1130 1.0868 1.0868 0.9477 0.9477 1.0735 1.0735 0.9399 0.9399 0.9408 0.8059 0.8059 0.4063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.60004377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19590098 PAW double counting = 34925.74625931 -34256.19575940 entropy T*S EENTRO = 0.00370737 eigenvalues EBANDS = -2572.41288826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41070885 eV energy without entropy = -445.41441623 energy(sigma->0) = -445.41194464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6459388E-05 (-0.1332969E-06) number of electron 325.9999849 magnetization augmentation part 9.1914759 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23436.97024072 -Hartree energ DENC = -38152.57575949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19576454 PAW double counting = 34925.78513297 -34256.23455902 entropy T*S EENTRO = 0.00370481 eigenvalues EBANDS = -2572.43711404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41071531 eV energy without entropy = -445.41442012 energy(sigma->0) = -445.41195025 -------------------------------------------------------------------------------------------------------- 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 -89.2406 2 -89.2773 3 -89.2377 4 -89.2523 5 -89.6001 6 -89.5523 7 -89.1568 8 -89.6053 9 -89.1597 10 -89.5984 11 -91.6690 12 -89.2097 13 -89.2577 14 -89.2300 15 -89.3329 16 -89.4984 17 -89.5523 18 -89.2701 19 -89.5933 20 -89.3113 21 -89.6069 22 -89.2377 23 -89.3072 24 -89.2410 25 -89.2487 26 -89.7813 27 -89.5411 28 -89.1154 29 -89.6115 30 -89.1617 31 -89.5994 32 -89.2198 33 -89.2587 34 -89.2200 35 -89.3095 36 -89.4396 37 -89.7565 38 -89.3232 39 -89.5935 40 -89.3229 41 -89.6045 42 -91.4837 43 -77.0456 44 -76.4296 45 -76.4264 46 -76.4243 47 -76.3515 48 -76.3718 49 -76.4254 50 -76.4302 51 -76.4589 52 -76.4106 53 -76.4175 54 -76.4228 55 -76.4234 56 -76.8961 57 -76.4254 58 -76.4209 59 -39.6315 60 -39.7366 61 -39.7661 62 -39.5825 63 -40.4191 64 -39.7636 65 -39.7425 66 -40.5918 67 -39.5605 68 -39.7468 69 -39.7633 70 -39.6447 71 -39.7657 72 -39.7339 73 -39.5131 74 -71.3683 75 -81.6379 76 -81.5747 77 -81.3992 78 -82.1953 79 -79.1562 80 -82.1054 E-fermi : 0.0130 XC(G=0): -5.5279 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5335 2.00000 2 -26.1779 2.00000 3 -25.9779 2.00000 4 -25.6800 2.00000 5 -25.4441 2.00000 6 -23.5568 2.00000 7 -21.2287 2.00000 8 -21.1881 2.00000 9 -21.1606 2.00000 10 -21.1170 2.00000 11 -20.9558 2.00000 12 -20.7466 2.00000 13 -20.6293 2.00000 14 -20.6279 2.00000 15 -20.6274 2.00000 16 -20.6264 2.00000 17 -20.6237 2.00000 18 -20.6117 2.00000 19 -20.5914 2.00000 20 -20.1885 2.00000 21 -20.1287 2.00000 22 -20.0597 2.00000 23 -16.8818 2.00000 24 -11.8154 2.00000 25 -11.2375 2.00000 26 -11.1689 2.00000 27 -10.7625 2.00000 28 -10.7491 2.00000 29 -10.6088 2.00000 30 -10.3792 2.00000 31 -10.3383 2.00000 32 -10.1735 2.00000 33 -10.0557 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-5.9079 2.00000 87 -5.8476 2.00000 88 -5.7747 2.00000 89 -5.7175 2.00000 90 -5.6592 2.00000 91 -5.4389 2.00000 92 -5.3268 2.00000 93 -5.2958 2.00000 94 -5.2156 2.00000 95 -5.1721 2.00000 96 -5.1289 2.00000 97 -5.0526 2.00000 98 -5.0183 2.00000 99 -4.9215 2.00000 100 -4.8353 2.00000 101 -4.7782 2.00000 102 -4.7357 2.00000 103 -4.6577 2.00000 104 -4.5540 2.00000 105 -4.4584 2.00000 106 -4.4453 2.00000 107 -4.4323 2.00000 108 -4.3908 2.00000 109 -4.2901 2.00000 110 -4.2204 2.00000 111 -4.1742 2.00000 112 -4.1547 2.00000 113 -4.1240 2.00000 114 -4.1222 2.00000 115 -4.0964 2.00000 116 -4.0295 2.00000 117 -3.9986 2.00000 118 -3.9366 2.00000 119 -3.9282 2.00000 120 -3.8356 2.00000 121 -3.8093 2.00000 122 -3.6711 2.00000 123 -3.6464 2.00000 124 -3.5351 2.00000 125 -3.5251 2.00000 126 -3.3479 2.00000 127 -3.3299 2.00000 128 -3.3154 2.00000 129 -3.2519 2.00000 130 -3.1984 2.00000 131 -3.1920 2.00000 132 -3.1574 2.00000 133 -3.0730 2.00000 134 -3.0560 2.00000 135 -3.0071 2.00000 136 -2.9500 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-.149E+02 0.918E-05 -.151E-02 0.160E-03 0.407E+02 -.846E+03 -.622E+02 -.420E+02 0.898E+03 0.687E+02 0.122E+01 -.509E+02 -.646E+01 0.122E-03 -.105E-02 -.107E-03 -.225E+03 -.846E+03 0.302E+03 0.248E+03 0.861E+03 -.329E+03 -.230E+02 -.155E+02 0.275E+02 0.133E-03 -.140E-02 -.260E-03 ----------------------------------------------------------------------------------------------- -.673E+02 0.331E+02 0.295E+02 0.000E+00 -.227E-12 0.171E-12 0.673E+02 -.330E+02 -.295E+02 0.117E-02 -.920E-02 -.116E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50569 7.78952 0.68307 0.004652 0.003370 0.050414 6.50967 9.75561 4.81348 0.019911 -0.006115 -0.038803 0.75787 7.78286 2.08542 0.003094 0.017255 -0.042394 0.75751 9.71144 3.44476 0.011937 0.012859 0.047245 6.56502 13.70471 4.73099 0.017100 -0.034934 -0.000902 0.79119 13.61472 3.33025 -0.006508 -0.009604 0.012962 6.50011 11.62078 0.71848 0.056665 0.015740 0.020309 6.47782 5.81692 4.79009 -0.002137 0.003403 -0.019932 0.76250 11.61376 2.07669 0.017922 0.011334 -0.004108 0.72911 5.79784 3.40288 -0.000377 0.002946 0.021984 2.45321 16.62741 5.65301 -0.082672 -0.358068 0.012540 6.50889 7.79851 6.12384 -0.001589 0.008979 0.050666 6.50851 9.73113 10.17511 -0.000894 -0.013836 -0.061203 0.75968 7.81958 7.51985 0.006454 0.025320 -0.053052 0.76571 9.80299 8.81441 0.009187 0.053173 0.026267 6.51516 13.60758 10.27960 -0.049235 0.031568 -0.063864 0.76963 13.72579 8.93875 0.133901 0.049095 0.090960 6.52006 11.75289 6.09052 0.007947 -0.028958 0.125181 6.47810 5.79768 10.21373 -0.004169 0.002648 -0.020606 0.76418 11.80130 7.49601 0.002988 0.006632 -0.071803 0.73172 5.82352 8.83307 -0.000655 0.001124 0.026949 2.67487 7.78913 0.68430 0.001873 0.012011 0.049600 2.67811 9.75271 4.80547 -0.022236 0.057203 -0.023353 4.59072 7.79254 2.08577 -0.000984 -0.004467 -0.047700 4.59824 9.71549 3.45143 -0.009596 0.038287 0.034948 2.71587 13.67093 4.68335 -0.039104 -0.526131 -0.279874 4.64984 13.66272 3.36334 0.032769 -0.087156 -0.042258 2.69791 11.62068 0.73679 -0.018951 -0.049177 0.065968 2.64509 5.81091 4.78819 0.001826 0.011722 -0.023231 4.60824 11.64196 2.11844 -0.002026 0.003466 -0.064602 4.56196 5.80674 3.40336 -0.000344 -0.004660 0.025384 2.67250 7.79393 6.12182 0.003430 0.038929 0.042092 2.68402 9.73481 10.18231 -0.001068 -0.006873 -0.058295 4.59017 7.80775 7.51294 0.000217 0.006742 -0.051985 4.59535 9.78481 8.80580 -0.007549 -0.014883 0.079270 2.67149 13.59237 10.30477 0.078809 -0.035157 0.004351 4.58008 13.66037 8.93875 -0.007895 -0.079113 0.092183 2.68437 11.75046 6.10267 -0.011760 0.017868 0.083050 2.64698 5.79735 10.21556 0.003025 0.002175 -0.022478 4.60585 11.76776 7.49239 -0.028188 -0.018311 -0.119602 4.56196 5.81546 8.83154 -0.000974 0.003826 0.021778 4.62735 16.68987 8.03157 0.087972 -0.177591 0.036083 2.73498 15.05919 5.60297 -0.099365 -0.133639 0.365778 0.85686 14.94123 2.28622 -0.016171 0.037734 0.020988 2.56251 4.50717 5.85985 -0.000685 0.002477 -0.004939 0.64418 4.48598 2.34093 -0.000649 -0.006603 0.007320 2.79136 14.92089 0.50280 -0.026029 0.020614 0.008422 1.03929 15.26763 8.35517 0.095534 -0.074389 -0.199667 2.56108 4.48936 0.44460 -0.000562 -0.004489 -0.005351 0.64684 4.53763 7.74048 -0.000149 -0.006353 0.007878 6.57696 15.01960 5.77324 -0.043679 -0.043117 0.019435 4.70364 14.97117 2.30276 0.006018 0.059625 -0.013379 6.39233 4.51503 5.86378 -0.001453 -0.007383 -0.006906 4.47870 4.49580 2.34019 -0.001557 -0.006042 0.005611 6.60529 14.93943 0.47566 -0.029059 0.078852 0.037438 4.55345 15.09324 8.06144 -0.092883 -0.098213 -0.140080 6.39363 4.49013 0.44316 -0.000665 -0.005308 -0.006872 4.47729 4.52531 7.74393 0.000174 -0.005943 0.006937 0.09537 15.03048 1.62648 -0.002539 -0.035860 0.015164 7.15239 4.43591 6.51662 0.006408 0.008822 0.005854 1.40276 4.40029 1.68880 0.005876 0.008687 -0.006575 2.01804 15.03284 1.14283 0.023100 0.006027 0.004740 0.44694 15.77146 7.76695 -0.181159 -0.210814 0.210592 7.15178 4.40362 1.09590 0.005930 0.008422 0.005018 1.40908 4.44831 7.09145 0.006485 0.008161 -0.006763 7.24010 15.72822 5.67492 -0.117887 -0.005261 -0.155003 3.93827 15.04380 1.64194 -0.005666 -0.035575 0.030024 3.32167 4.42488 6.51298 0.008431 0.012868 0.005836 5.23683 4.40855 1.68769 0.005612 0.010295 -0.005944 5.84610 15.04146 1.13335 -0.018365 -0.005506 0.013765 3.31976 4.40529 1.09690 0.005246 0.008097 0.006585 5.23844 4.44190 7.09264 0.007304 0.006362 -0.006466 3.33432 19.04107 7.08444 -0.101100 -0.063289 0.080561 3.60109 17.38983 6.73851 0.503589 0.380336 -0.706298 6.11037 17.19825 7.79626 0.115111 0.141008 -0.196305 2.39729 17.14899 4.16623 0.152436 0.514828 -0.204612 4.18279 17.25252 9.44492 -0.293761 0.245600 -0.121532 0.97547 16.93759 6.19765 -0.174421 0.110833 0.151599 3.31058 19.98812 7.20548 -0.057838 0.375899 0.080232 4.47991 17.85907 5.59006 0.115622 -0.280404 0.786775 ----------------------------------------------------------------------------------- total drift: 0.049411 0.036204 0.042798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4107153111 eV energy without entropy= -445.4144201164 energy(sigma->0) = -445.41195025 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.722 0.930 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.922 0.155 1.782 6 0.707 0.930 0.150 1.787 7 0.724 0.943 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.942 0.060 1.726 10 0.706 0.917 0.148 1.771 11 0.630 0.964 0.500 2.095 12 0.724 0.929 0.057 1.710 13 0.722 0.933 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.919 0.060 1.702 16 0.709 0.930 0.150 1.790 17 0.705 0.919 0.158 1.782 18 0.723 0.926 0.057 1.706 19 0.706 0.918 0.148 1.772 20 0.723 0.916 0.055 1.694 21 0.706 0.916 0.148 1.769 22 0.723 0.926 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.707 25 0.722 0.936 0.063 1.720 26 0.707 0.920 0.158 1.785 27 0.708 0.928 0.151 1.788 28 0.723 0.947 0.060 1.730 29 0.706 0.915 0.147 1.769 30 0.723 0.941 0.059 1.723 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.708 33 0.722 0.931 0.062 1.715 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.709 0.934 0.150 1.793 37 0.706 0.911 0.151 1.769 38 0.722 0.922 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.722 0.923 0.057 1.702 41 0.706 0.916 0.148 1.769 42 0.625 0.955 0.493 2.074 43 1.237 2.984 0.006 4.227 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.245 2.939 0.010 4.193 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 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.191 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 0.137 0.006 0.000 0.144 63 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 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 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.141 0.007 0.001 0.149 74 1.004 2.028 0.016 3.048 75 1.474 3.754 0.006 5.234 76 1.476 3.753 0.006 5.235 77 1.476 3.748 0.006 5.229 78 1.473 3.759 0.005 5.237 79 1.471 3.750 0.008 5.230 80 1.497 3.617 0.008 5.122 -------------------------------------------------- tot 61.80 110.48 5.01 177.29 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 715.388 User time (sec): 713.796 System time (sec): 1.592 Elapsed time (sec): 715.585 Maximum memory used (kb): 1569008. Average memory used (kb): N/A Minor page faults: 163409 Major page faults: 0 Voluntary context switches: 9504