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 21:23:59 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.851 0.459 0.064- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68 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 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.102 0.542 0.825- 48 1.64 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 32 2.35 4 2.36 25 2.36 38 2.36 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.434- 43 1.66 6 2.36 27 2.37 38 2.38 27 0.607 0.538 0.309- 52 1.68 5 2.36 26 2.37 30 2.37 28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 28 2.36 7 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 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.36 37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.596 0.659 0.743- 77 1.60 75 1.62 56 1.64 74 1.68 43 0.353 0.593 0.523- 11 1.64 26 1.66 44 0.111 0.590 0.212- 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 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.127 0.599 0.754- 63 0.99 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.593 0.527- 66 0.99 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.594 0.594 0.744- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.027 0.622 0.736- 48 0.99 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.939 0.622 0.518- 51 0.99 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.437 0.726 0.651- 74 1.07 74 0.450 0.684 0.644- 73 1.07 42 1.68 11 1.68 75 0.798 0.675 0.718- 42 1.62 76 0.365 0.680 0.393- 11 1.60 77 0.561 0.679 0.881- 42 1.60 78 0.125 0.668 0.546- 11 1.62 79 0.455 0.786 0.639- 80 0.582 0.766 0.512- 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) 0.848475820 0.307181510 0.063061160 0.848956350 0.385274460 0.444905960 0.098452140 0.307081290 0.193118940 0.098702350 0.383349820 0.318088300 0.856081670 0.540970620 0.436806740 0.103285930 0.537520610 0.307481220 0.850795810 0.459011550 0.064462380 0.845214140 0.229344760 0.442133560 0.099529340 0.458526710 0.193135420 0.095099430 0.228587400 0.314033970 0.332991760 0.657113560 0.528583370 0.848916860 0.307709390 0.564647420 0.849433590 0.383912880 0.939049680 0.099096460 0.308362660 0.693849580 0.099429110 0.386656170 0.812195850 0.850999520 0.537869190 0.948867180 0.102362380 0.541709770 0.824547880 0.850123140 0.463977110 0.563024310 0.845142920 0.228498130 0.942572040 0.099163400 0.465407630 0.693400130 0.095282740 0.229446290 0.814809200 0.348297100 0.307051310 0.063039280 0.348693270 0.385521140 0.444750080 0.598286040 0.307136770 0.193108610 0.598950450 0.383589260 0.317908830 0.353935890 0.539769720 0.433891400 0.606644400 0.538296760 0.308603600 0.350376770 0.458054990 0.067080060 0.345139780 0.229294470 0.442022760 0.601885990 0.459017650 0.193249760 0.595139820 0.228640520 0.314089730 0.348690570 0.307836730 0.564137810 0.349194270 0.383693710 0.939375010 0.598552920 0.307923370 0.693490950 0.599141830 0.385814640 0.812382920 0.350500860 0.536501320 0.952286290 0.598246550 0.539144210 0.824889510 0.348769990 0.463870640 0.563338440 0.345167860 0.228452930 0.942655750 0.599239670 0.464085450 0.692474990 0.595090090 0.229277580 0.814733570 0.596436280 0.658886640 0.743020060 0.352977590 0.592822410 0.523333020 0.110984890 0.589790590 0.211914120 0.334250650 0.177986810 0.541080360 0.083922690 0.176883860 0.216065100 0.362916100 0.588780920 0.047380020 0.126689470 0.598657330 0.753762040 0.334077460 0.176901980 0.041013330 0.084290450 0.178555110 0.714582920 0.853751140 0.593378860 0.527227590 0.614356390 0.590194590 0.211985710 0.834054570 0.178087110 0.541316680 0.584220240 0.176984200 0.215992320 0.861688420 0.589988250 0.044897380 0.594087630 0.594238690 0.743669340 0.834100620 0.176934730 0.040930130 0.584207280 0.178299860 0.714789350 0.011284310 0.593298520 0.151356540 0.933236520 0.174781220 0.601505230 0.182814720 0.173355030 0.155843430 0.262380670 0.593848380 0.106375020 0.026891080 0.622055900 0.736277400 0.933010000 0.173448200 0.101173150 0.183564250 0.175022960 0.654516370 0.938778300 0.622298080 0.518300460 0.513059400 0.593982650 0.152787760 0.433365580 0.174517970 0.601252690 0.683099060 0.173522080 0.155723640 0.761499900 0.594242370 0.104834770 0.432962090 0.173447880 0.101269630 0.683426030 0.174911420 0.654628400 0.437372960 0.726029190 0.651486070 0.449809630 0.683935630 0.643808060 0.797543070 0.674943480 0.718349210 0.364628570 0.680178050 0.393189590 0.560540640 0.679413300 0.880578280 0.125402620 0.667753450 0.545825080 0.454748600 0.785524430 0.639431070 0.582133730 0.766067510 0.512496450 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) 0.84847582 0.30718151 0.06306116 0.84895635 0.38527446 0.44490596 0.09845214 0.30708129 0.19311894 0.09870235 0.38334982 0.31808830 0.85608167 0.54097062 0.43680674 0.10328593 0.53752061 0.30748122 0.85079581 0.45901155 0.06446238 0.84521414 0.22934476 0.44213356 0.09952934 0.45852671 0.19313542 0.09509943 0.22858740 0.31403397 0.33299176 0.65711356 0.52858337 0.84891686 0.30770939 0.56464742 0.84943359 0.38391288 0.93904968 0.09909646 0.30836266 0.69384958 0.09942911 0.38665617 0.81219585 0.85099952 0.53786919 0.94886718 0.10236238 0.54170977 0.82454788 0.85012314 0.46397711 0.56302431 0.84514292 0.22849813 0.94257204 0.09916340 0.46540763 0.69340013 0.09528274 0.22944629 0.81480920 0.34829710 0.30705131 0.06303928 0.34869327 0.38552114 0.44475008 0.59828604 0.30713677 0.19310861 0.59895045 0.38358926 0.31790883 0.35393589 0.53976972 0.43389140 0.60664440 0.53829676 0.30860360 0.35037677 0.45805499 0.06708006 0.34513978 0.22929447 0.44202276 0.60188599 0.45901765 0.19324976 0.59513982 0.22864052 0.31408973 0.34869057 0.30783673 0.56413781 0.34919427 0.38369371 0.93937501 0.59855292 0.30792337 0.69349095 0.59914183 0.38581464 0.81238292 0.35050086 0.53650132 0.95228629 0.59824655 0.53914421 0.82488951 0.34876999 0.46387064 0.56333844 0.34516786 0.22845293 0.94265575 0.59923967 0.46408545 0.69247499 0.59509009 0.22927758 0.81473357 0.59643628 0.65888664 0.74302006 0.35297759 0.59282241 0.52333302 0.11098489 0.58979059 0.21191412 0.33425065 0.17798681 0.54108036 0.08392269 0.17688386 0.21606510 0.36291610 0.58878092 0.04738002 0.12668947 0.59865733 0.75376204 0.33407746 0.17690198 0.04101333 0.08429045 0.17855511 0.71458292 0.85375114 0.59337886 0.52722759 0.61435639 0.59019459 0.21198571 0.83405457 0.17808711 0.54131668 0.58422024 0.17698420 0.21599232 0.86168842 0.58998825 0.04489738 0.59408763 0.59423869 0.74366934 0.83410062 0.17693473 0.04093013 0.58420728 0.17829986 0.71478935 0.01128431 0.59329852 0.15135654 0.93323652 0.17478122 0.60150523 0.18281472 0.17335503 0.15584343 0.26238067 0.59384838 0.10637502 0.02689108 0.62205590 0.73627740 0.93301000 0.17344820 0.10117315 0.18356425 0.17502296 0.65451637 0.93877830 0.62229808 0.51830046 0.51305940 0.59398265 0.15278776 0.43336558 0.17451797 0.60125269 0.68309906 0.17352208 0.15572364 0.76149990 0.59424237 0.10483477 0.43296209 0.17344788 0.10126963 0.68342603 0.17491142 0.65462840 0.43737296 0.72602919 0.65148607 0.44980963 0.68393563 0.64380806 0.79754307 0.67494348 0.71834921 0.36462857 0.68017805 0.39318959 0.56054064 0.67941330 0.88057828 0.12540262 0.66775345 0.54582508 0.45474860 0.78552443 0.63943107 0.58213373 0.76606751 0.51249645 position of ions in cartesian coordinates (Angst): 6.50195506 7.77974036 0.68341019 6.50563741 9.75753803 4.82156156 0.75444859 7.77720217 2.09288016 0.75636598 9.70879421 3.44720561 6.56023945 13.70073012 4.73378821 0.79149041 13.61335447 3.33225393 6.51973337 11.62501832 0.69859557 6.47696048 5.80843126 4.79151634 0.76270329 11.61273916 2.09305876 0.72875644 5.78925021 3.40326778 2.55174916 16.64218944 5.72839541 6.50533479 7.79310955 6.11923090 6.50929454 9.72305438 10.17672554 0.75938608 7.80965440 7.51942830 0.76193521 9.79253149 8.80197760 6.52129442 13.62218268 10.28312034 0.78441315 13.71944998 8.93583976 6.51457863 11.75077708 6.10164083 6.47641471 5.78698934 10.21489827 0.75989905 11.78700672 7.51455749 0.73016116 5.81100263 8.83029915 2.66903551 7.77644289 0.68317307 2.67207140 9.76378550 4.81987225 4.58472575 7.77860726 2.09276821 4.58981719 9.71485832 3.44526065 2.71224612 13.67031588 4.70219391 4.64877670 13.63301140 3.34441745 2.68497223 11.60079229 0.72696405 2.64484065 5.80715761 4.79031558 4.61231253 11.62517281 2.09429789 4.56061595 5.79059554 3.40387207 2.67205071 7.79633459 6.11370812 2.67591061 9.71750364 10.18025122 4.58677088 7.79852885 7.51554173 4.59128376 9.77121874 8.80400492 2.68592314 13.58753973 10.32017412 4.58442314 13.65447409 8.93954209 2.67265931 11.74808060 6.10504514 2.64505583 5.78584460 10.21580545 4.59203352 11.75352092 7.50453151 4.56023487 5.80672985 8.82947953 4.57055086 16.68709482 8.05230158 2.70490257 15.01393892 5.67149600 0.85048831 14.93715444 2.29656842 2.56139616 4.50772955 5.86382854 0.64310797 4.47979602 2.34155367 2.78106237 14.91158334 0.51346960 0.97083408 15.16171527 8.16871521 2.56006898 4.48025493 0.44447212 0.64592615 4.52212243 7.74412090 6.54238036 15.02803168 5.71370247 4.70787445 14.94738623 2.29734426 6.39144358 4.51026977 5.86638960 4.47693812 4.48233725 2.34076493 6.60320453 14.94216042 0.48656458 4.55255292 15.04980791 8.05933799 6.39179646 4.48108436 0.44357046 4.47683881 4.51565791 7.74635803 0.08647280 15.02599698 1.64029018 7.15148478 4.42654413 6.51866857 1.40092748 4.39042416 1.68891577 2.01064931 15.03992284 1.15281375 0.20606904 15.75431213 7.97922962 7.14974893 4.39278380 1.09643973 1.40667120 4.43266649 7.09316408 7.19395199 15.76044563 5.61695684 3.93162549 15.04332339 1.65580068 3.32092378 4.41987701 6.51593173 5.23465641 4.39465490 1.68761757 5.83544988 15.04990111 1.13612166 3.31783179 4.39277570 1.09748531 5.23716201 4.42984161 7.09437817 3.35163273 18.38756047 7.06032393 3.44693618 17.32149055 6.97711534 6.11165230 17.09375356 7.78493716 2.79418519 17.22632533 4.26109782 4.29547898 17.20695712 9.54305577 0.96097282 16.91165743 5.91524831 3.48478400 19.89434882 6.92968076 4.46094899 19.40157897 5.55405728 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 2357 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097302E+04 (-0.1159868E+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 = 22448.48728874 -Hartree energ DENC = -36633.20470215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67335095 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01073177 eigenvalues EBANDS = -527.75181779 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.30220441 eV energy without entropy = 2097.29147264 energy(sigma->0) = 2097.29862715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2236015E+04 (-0.2145261E+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 = 22448.48728874 -Hartree energ DENC = -36633.20470215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67335095 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00402592 eigenvalues EBANDS = -2763.76051870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.71320235 eV energy without entropy = -138.71722827 energy(sigma->0) = -138.71454432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3249110E+03 (-0.3191443E+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 = 22448.48728874 -Hartree energ DENC = -36633.20470215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67335095 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03159461 eigenvalues EBANDS = -3088.63587712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.62418129 eV energy without entropy = -463.59258669 energy(sigma->0) = -463.61364976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1314348E+02 (-0.1309679E+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 = 22448.48728874 -Hartree energ DENC = -36633.20470215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67335095 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02963135 eigenvalues EBANDS = -3101.78131876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.76765967 eV energy without entropy = -476.73802832 energy(sigma->0) = -476.75778255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4665514E+00 (-0.4663305E+00) number of electron 325.9999922 magnetization augmentation part 12.3235570 magnetization Broyden mixing: rms(total) = 0.43218E+01 rms(broyden)= 0.43187E+01 rms(prec ) = 0.45244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -36633.20470215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67335095 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02963311 eigenvalues EBANDS = -3102.24786837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.23421105 eV energy without entropy = -477.20457794 energy(sigma->0) = -477.22433335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2357066E+02 (-0.1481594E+02) number of electron 325.9999912 magnetization augmentation part 7.8891185 magnetization Broyden mixing: rms(total) = 0.42012E+01 rms(broyden)= 0.41991E+01 rms(prec ) = 0.46079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5239 0.5239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37023.63939840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.80192708 PAW double counting = 19946.16150055 -19277.67814366 entropy T*S EENTRO = 0.01874747 eigenvalues EBANDS = -2708.69734576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.66354978 eV energy without entropy = -453.68229724 energy(sigma->0) = -453.66979893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.5501740E-01 (-0.8300282E+01) number of electron 325.9999956 magnetization augmentation part 9.5931885 magnetization Broyden mixing: rms(total) = 0.21817E+01 rms(broyden)= 0.21786E+01 rms(prec ) = 0.23185E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7568 1.1569 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37057.71382055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35805589 PAW double counting = 23445.74082985 -22775.35019903 entropy T*S EENTRO = -0.02076275 eigenvalues EBANDS = -2674.99179874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.60853238 eV energy without entropy = -453.58776963 energy(sigma->0) = -453.60161146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6549463E+01 (-0.9857099E+00) number of electron 325.9999954 magnetization augmentation part 9.6379231 magnetization Broyden mixing: rms(total) = 0.13682E+01 rms(broyden)= 0.13681E+01 rms(prec ) = 0.15031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 0.3976 0.9488 1.9860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37105.44157162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.16239677 PAW double counting = 28989.29670814 -28319.84491366 entropy T*S EENTRO = -0.01634620 eigenvalues EBANDS = -2624.58450584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.05906946 eV energy without entropy = -447.04272326 energy(sigma->0) = -447.05362073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1346803E+00 (-0.2622067E+01) number of electron 325.9999945 magnetization augmentation part 8.8242396 magnetization Broyden mixing: rms(total) = 0.11985E+01 rms(broyden)= 0.11884E+01 rms(prec ) = 0.12489E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8852 1.9631 0.9645 0.3847 0.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37132.12507809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47306503 PAW double counting = 34792.38214875 -34124.06251687 entropy T*S EENTRO = 0.05048007 eigenvalues EBANDS = -2603.28101163 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.19374979 eV energy without entropy = -447.24422986 energy(sigma->0) = -447.21057648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8486040E+00 (-0.3213242E+00) number of electron 325.9999953 magnetization augmentation part 8.7873982 magnetization Broyden mixing: rms(total) = 0.10914E+01 rms(broyden)= 0.10908E+01 rms(prec ) = 0.11494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8609 1.8905 0.9658 0.3975 0.5253 0.5253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37132.52408348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47314367 PAW double counting = 34859.61089148 -34191.03225292 entropy T*S EENTRO = 0.02726175 eigenvalues EBANDS = -2602.26926925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.34514581 eV energy without entropy = -446.37240756 energy(sigma->0) = -446.35423306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.8482093E+00 (-0.5780398E-01) number of electron 325.9999944 magnetization augmentation part 8.8526812 magnetization Broyden mixing: rms(total) = 0.92184E+00 rms(broyden)= 0.92150E+00 rms(prec ) = 0.97641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9679 1.5120 1.2934 1.2934 0.8909 0.4232 0.3945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37132.19594419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15090131 PAW double counting = 34436.38967536 -33767.44297643 entropy T*S EENTRO = 0.00674807 eigenvalues EBANDS = -2601.77450362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49693656 eV energy without entropy = -445.50368462 energy(sigma->0) = -445.49918591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.3201677E+00 (-0.5825264E+00) number of electron 325.9999952 magnetization augmentation part 9.6597497 magnetization Broyden mixing: rms(total) = 0.11256E+01 rms(broyden)= 0.11144E+01 rms(prec ) = 0.12418E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 2.2329 0.8526 0.8526 0.9820 0.9820 0.3818 0.3818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37139.70128273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.30547221 PAW double counting = 33401.10509978 -32731.35023608 entropy T*S EENTRO = -0.00708162 eigenvalues EBANDS = -2593.89790336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17676884 eV energy without entropy = -445.16968722 energy(sigma->0) = -445.17440830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.7708244E+00 (-0.1109428E+00) number of electron 325.9999958 magnetization augmentation part 8.9495032 magnetization Broyden mixing: rms(total) = 0.56552E+00 rms(broyden)= 0.54951E+00 rms(prec ) = 0.59754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8846 2.3418 1.0031 1.0031 0.7627 0.7627 0.4830 0.3963 0.3243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37140.35721576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.84660020 PAW double counting = 34592.67526107 -33923.19974917 entropy T*S EENTRO = 0.01705629 eigenvalues EBANDS = -2593.75706004 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40594445 eV energy without entropy = -444.42300074 energy(sigma->0) = -444.41162988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.2186855E+00 (-0.3174823E-01) number of electron 325.9999955 magnetization augmentation part 9.0687729 magnetization Broyden mixing: rms(total) = 0.20970E+00 rms(broyden)= 0.20954E+00 rms(prec ) = 0.22448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9334 2.3343 1.2761 1.2761 0.9746 0.6144 0.6144 0.5668 0.3720 0.3720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37144.54865948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85862302 PAW double counting = 34582.17348267 -33912.64837973 entropy T*S EENTRO = -0.02477143 eigenvalues EBANDS = -2589.36671691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18725891 eV energy without entropy = -444.16248748 energy(sigma->0) = -444.17900177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.9811012E-02 (-0.6428012E-02) number of electron 325.9999954 magnetization augmentation part 9.1584711 magnetization Broyden mixing: rms(total) = 0.91180E-01 rms(broyden)= 0.89226E-01 rms(prec ) = 0.92041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 2.4676 1.5322 1.5322 1.0155 1.0155 0.6421 0.6421 0.5778 0.3716 0.3716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37147.30850231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85635938 PAW double counting = 34609.57870220 -33939.99325498 entropy T*S EENTRO = -0.03376491 eigenvalues EBANDS = -2586.64615022 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17744790 eV energy without entropy = -444.14368299 energy(sigma->0) = -444.16619293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3401797E-01 (-0.3161352E-02) number of electron 325.9999954 magnetization augmentation part 9.2176489 magnetization Broyden mixing: rms(total) = 0.15649E+00 rms(broyden)= 0.15547E+00 rms(prec ) = 0.17304E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0355 2.4442 1.8290 1.1925 1.1925 1.2438 0.9857 0.6106 0.6106 0.5412 0.3702 0.3702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37152.38339420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02980454 PAW double counting = 34747.14121694 -34077.54441407 entropy T*S EENTRO = -0.05584127 eigenvalues EBANDS = -2581.76800075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21146587 eV energy without entropy = -444.15562460 energy(sigma->0) = -444.19285211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.9725625E-02 (-0.9698999E-03) number of electron 325.9999955 magnetization augmentation part 9.1652094 magnetization Broyden mixing: rms(total) = 0.53234E-01 rms(broyden)= 0.52594E-01 rms(prec ) = 0.57512E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0734 2.3047 1.9231 1.9231 1.1848 1.1848 0.9078 0.9078 0.6248 0.6248 0.5537 0.3704 0.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37153.47565938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10451889 PAW double counting = 34784.15711658 -34114.55517346 entropy T*S EENTRO = -0.03882235 eigenvalues EBANDS = -2580.76288346 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20174024 eV energy without entropy = -444.16291789 energy(sigma->0) = -444.18879946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.5721646E-02 (-0.3878865E-03) number of electron 325.9999955 magnetization augmentation part 9.1755453 magnetization Broyden mixing: rms(total) = 0.65927E-01 rms(broyden)= 0.65915E-01 rms(prec ) = 0.73671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1143 2.4589 2.4589 1.7195 1.2418 1.2418 1.0294 1.0294 0.6217 0.6217 0.7766 0.5451 0.3704 0.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37154.47387652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12150778 PAW double counting = 34791.95828992 -34122.35821727 entropy T*S EENTRO = -0.04249694 eigenvalues EBANDS = -2579.78183181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20746189 eV energy without entropy = -444.16496495 energy(sigma->0) = -444.19329624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1118413E-02 (-0.2337800E-03) number of electron 325.9999955 magnetization augmentation part 9.1418262 magnetization Broyden mixing: rms(total) = 0.15411E-01 rms(broyden)= 0.13403E-01 rms(prec ) = 0.14677E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1158 2.7827 1.9966 1.9966 1.2066 1.2066 1.1650 1.1650 0.7892 0.7892 0.6215 0.6215 0.5403 0.3703 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37155.54551195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17962015 PAW double counting = 34814.06055670 -34144.47238036 entropy T*S EENTRO = -0.03003136 eigenvalues EBANDS = -2578.76775960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20634347 eV energy without entropy = -444.17631211 energy(sigma->0) = -444.19633302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3043368E-02 (-0.8706194E-04) number of electron 325.9999955 magnetization augmentation part 9.1469647 magnetization Broyden mixing: rms(total) = 0.63811E-02 rms(broyden)= 0.63591E-02 rms(prec ) = 0.75731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1194 2.8696 2.2504 1.5318 1.2949 1.2949 1.2681 1.2681 0.9132 0.9132 0.6211 0.6211 0.3703 0.3703 0.5403 0.6641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37156.01178965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19220092 PAW double counting = 34820.03868839 -34150.45444338 entropy T*S EENTRO = -0.03196839 eigenvalues EBANDS = -2578.31123769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20938684 eV energy without entropy = -444.17741845 energy(sigma->0) = -444.19873071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.9494087E-03 (-0.3258865E-04) number of electron 325.9999955 magnetization augmentation part 9.1504247 magnetization Broyden mixing: rms(total) = 0.10824E-01 rms(broyden)= 0.10792E-01 rms(prec ) = 0.12419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 2.9193 2.0678 2.0678 1.3545 1.3545 1.1366 1.1366 0.9734 0.9734 0.6213 0.6213 0.7968 0.7968 0.5408 0.3703 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37156.42551482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19743717 PAW double counting = 34821.37785504 -34151.79734696 entropy T*S EENTRO = -0.03331503 eigenvalues EBANDS = -2577.89861460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21033625 eV energy without entropy = -444.17702122 energy(sigma->0) = -444.19923124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.6341489E-03 (-0.1010678E-04) number of electron 325.9999955 magnetization augmentation part 9.1449227 magnetization Broyden mixing: rms(total) = 0.30477E-02 rms(broyden)= 0.28150E-02 rms(prec ) = 0.37421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2461 3.5173 2.7770 2.5929 1.2755 1.2755 1.2824 1.2824 1.2580 0.6214 0.6214 0.9244 0.9092 0.7821 0.7821 0.5418 0.3703 0.3703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37156.66119974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20395635 PAW double counting = 34824.25890828 -34154.68246781 entropy T*S EENTRO = -0.03114819 eigenvalues EBANDS = -2577.66818225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21097040 eV energy without entropy = -444.17982221 energy(sigma->0) = -444.20058767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2121409E-02 (-0.5306285E-04) number of electron 325.9999955 magnetization augmentation part 9.1443431 magnetization Broyden mixing: rms(total) = 0.30593E-02 rms(broyden)= 0.30432E-02 rms(prec ) = 0.34740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 3.6813 2.8384 2.2154 1.4292 1.3143 1.3143 1.2016 1.2016 0.6214 0.6214 0.8934 0.8934 0.7874 0.7874 0.3703 0.3703 0.5412 0.6331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37157.57680483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21562818 PAW double counting = 34824.13636965 -34154.56610158 entropy T*S EENTRO = -0.03084974 eigenvalues EBANDS = -2576.76049644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21309181 eV energy without entropy = -444.18224207 energy(sigma->0) = -444.20280856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.9040889E-04 (-0.7266748E-05) number of electron 325.9999955 magnetization augmentation part 9.1437008 magnetization Broyden mixing: rms(total) = 0.49720E-02 rms(broyden)= 0.49620E-02 rms(prec ) = 0.55333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2092 4.1125 2.7838 2.2742 1.3363 1.3363 1.0131 1.0131 1.1422 1.1039 1.1039 0.6212 0.6212 0.3703 0.3703 0.9269 0.9269 0.5424 0.6879 0.6879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37157.61339742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21440947 PAW double counting = 34824.58422130 -34155.01363281 entropy T*S EENTRO = -0.03046796 eigenvalues EBANDS = -2576.72347776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21318222 eV energy without entropy = -444.18271426 energy(sigma->0) = -444.20302623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.2108761E-03 (-0.5233044E-05) number of electron 325.9999955 magnetization augmentation part 9.1439118 magnetization Broyden mixing: rms(total) = 0.40397E-02 rms(broyden)= 0.40394E-02 rms(prec ) = 0.45402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 4.8942 2.8106 2.0854 1.6184 1.4840 1.4840 1.0376 1.0376 1.0967 1.0967 0.9285 0.9285 0.6214 0.6214 0.3703 0.3703 0.7227 0.7227 0.5418 0.6556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37157.76717608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21605326 PAW double counting = 34827.58582674 -34158.01517450 entropy T*S EENTRO = -0.03056620 eigenvalues EBANDS = -2576.57151926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21339309 eV energy without entropy = -444.18282689 energy(sigma->0) = -444.20320436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.1511167E-03 (-0.2620260E-05) number of electron 325.9999955 magnetization augmentation part 9.1448875 magnetization Broyden mixing: rms(total) = 0.19009E-02 rms(broyden)= 0.18864E-02 rms(prec ) = 0.21130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 5.4716 2.7411 2.3165 2.3165 1.4481 1.4481 1.2242 1.2242 1.0154 1.0154 0.6214 0.6214 0.3703 0.3703 0.9232 0.9232 0.5419 0.7860 0.7860 0.7328 0.7328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37157.87986480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21536473 PAW double counting = 34828.01105853 -34158.43938908 entropy T*S EENTRO = -0.03098288 eigenvalues EBANDS = -2576.45889366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21354421 eV energy without entropy = -444.18256133 energy(sigma->0) = -444.20321658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1237020E-03 (-0.1773986E-05) number of electron 325.9999955 magnetization augmentation part 9.1460391 magnetization Broyden mixing: rms(total) = 0.12383E-02 rms(broyden)= 0.12004E-02 rms(prec ) = 0.12923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 6.5314 2.7395 2.4489 2.4489 1.7191 1.3125 1.3125 1.0364 1.0364 1.1026 0.9232 0.9232 0.6214 0.6214 0.8923 0.8923 0.3703 0.3703 0.7544 0.7544 0.5420 0.6817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37157.95663209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21337595 PAW double counting = 34828.09633365 -34158.52301915 entropy T*S EENTRO = -0.03144911 eigenvalues EBANDS = -2576.38144010 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21366791 eV energy without entropy = -444.18221880 energy(sigma->0) = -444.20318487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4365817E-04 (-0.4938274E-06) number of electron 325.9999955 magnetization augmentation part 9.1462208 magnetization Broyden mixing: rms(total) = 0.12930E-02 rms(broyden)= 0.12890E-02 rms(prec ) = 0.14211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 6.7692 2.9921 2.3506 2.3506 2.1547 1.3678 1.3678 1.0633 1.0633 1.0619 1.0619 1.0106 1.0106 0.6214 0.6214 0.3703 0.3703 0.8990 0.5419 0.7597 0.7597 0.7256 0.7256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37157.98374726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21242726 PAW double counting = 34827.13343042 -34157.55975006 entropy T*S EENTRO = -0.03150317 eigenvalues EBANDS = -2576.35373170 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21371157 eV energy without entropy = -444.18220840 energy(sigma->0) = -444.20321051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2979097E-04 (-0.4827138E-06) number of electron 325.9999955 magnetization augmentation part 9.1462608 magnetization Broyden mixing: rms(total) = 0.10713E-02 rms(broyden)= 0.10712E-02 rms(prec ) = 0.11999E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 7.0665 3.0757 2.5136 2.3592 2.3592 1.3526 1.3526 1.0747 1.0747 1.1610 1.1610 0.6214 0.6214 0.9729 0.9729 0.3703 0.3703 0.9189 0.9189 0.5419 0.7389 0.7389 0.8026 0.7100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37158.00454968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21177430 PAW double counting = 34825.88797538 -34156.31396936 entropy T*S EENTRO = -0.03148073 eigenvalues EBANDS = -2576.33265423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21374136 eV energy without entropy = -444.18226063 energy(sigma->0) = -444.20324779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1453083E-04 (-0.1257145E-06) number of electron 325.9999955 magnetization augmentation part 9.1460638 magnetization Broyden mixing: rms(total) = 0.57410E-03 rms(broyden)= 0.57150E-03 rms(prec ) = 0.64151E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 7.3665 3.1104 2.8263 2.2631 2.2631 1.5140 1.5140 1.2613 1.2613 1.0993 1.0993 1.0333 1.0333 0.6214 0.6214 0.3703 0.3703 0.9442 0.9442 0.5419 0.7500 0.7500 0.7768 0.7642 0.7642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37158.01851684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21207277 PAW double counting = 34825.57505876 -34156.00115101 entropy T*S EENTRO = -0.03138984 eigenvalues EBANDS = -2576.31899269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21375589 eV energy without entropy = -444.18236605 energy(sigma->0) = -444.20329261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1470549E-04 (-0.6683010E-07) number of electron 325.9999955 magnetization augmentation part 9.1458896 magnetization Broyden mixing: rms(total) = 0.20147E-03 rms(broyden)= 0.19459E-03 rms(prec ) = 0.22192E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 7.5051 3.6134 2.7244 2.3536 2.0540 2.0540 1.2963 1.2963 1.0849 1.0849 1.1582 1.1582 1.1201 0.6214 0.6214 0.3703 0.3703 0.9701 0.9701 0.8967 0.8967 0.5419 0.7369 0.7369 0.7363 0.7363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37158.02873890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21196684 PAW double counting = 34825.29054569 -34155.71650442 entropy T*S EENTRO = -0.03132520 eigenvalues EBANDS = -2576.30887756 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21377060 eV energy without entropy = -444.18244540 energy(sigma->0) = -444.20332886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6984003E-05 (-0.3713160E-07) number of electron 325.9999955 magnetization augmentation part 9.1458896 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22448.48728874 -Hartree energ DENC = -37158.03067636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21171051 PAW double counting = 34825.14043833 -34155.56627880 entropy T*S EENTRO = -0.03129514 eigenvalues EBANDS = -2576.30683908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21377758 eV energy without entropy = -444.18248244 energy(sigma->0) = -444.20334587 -------------------------------------------------------------------------------------------------------- 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 -89.7199 2 -89.7446 3 -89.7162 4 -89.7208 5 -89.8367 6 -89.8595 7 -89.5797 8 -90.0595 9 -89.5801 10 -90.0534 11 -90.3704 12 -89.6852 13 -89.7261 14 -89.6969 15 -89.7668 16 -89.8297 17 -89.8075 18 -89.6933 19 -90.0544 20 -89.6996 21 -90.0618 22 -89.7115 23 -89.7596 24 -89.7165 25 -89.7199 26 -89.9698 27 -89.8498 28 -89.5493 29 -90.0640 30 -89.5780 31 -90.0524 32 -89.6949 33 -89.7222 34 -89.6934 35 -89.7637 36 -89.7721 37 -89.9273 38 -89.7143 39 -90.0476 40 -89.7260 41 -90.0597 42 -90.2993 43 -76.5095 44 -76.6649 45 -76.8477 46 -76.8516 47 -76.5938 48 -76.3965 49 -76.8477 50 -76.8491 51 -76.3585 52 -76.6197 53 -76.8416 54 -76.8486 55 -76.6503 56 -76.4376 57 -76.8536 58 -76.8433 59 -39.8526 60 -40.1568 61 -40.1881 62 -39.8158 63 -40.1767 64 -40.1875 65 -40.1579 66 -40.1113 67 -39.7816 68 -40.1638 69 -40.1844 70 -39.8122 71 -40.1848 72 -40.1536 73 -37.8305 74 -68.0373 75 -80.5994 76 -80.3783 77 -80.3778 78 -80.8351 79 -79.3311 80 -78.8802 E-fermi : -0.7451 XC(G=0): -5.5522 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1146 2.00000 2 -24.9197 2.00000 3 -24.4206 2.00000 4 -24.3628 2.00000 5 -22.9587 2.00000 6 -21.5864 2.00000 7 -21.5431 2.00000 8 -21.4460 2.00000 9 -21.0564 2.00000 10 -21.0560 2.00000 11 -21.0531 2.00000 12 -21.0496 2.00000 13 -20.8672 2.00000 14 -20.8469 2.00000 15 -20.7015 2.00000 16 -20.6918 2.00000 17 -20.6176 2.00000 18 -20.6072 2.00000 19 -20.5688 2.00000 20 -20.5565 2.00000 21 -20.4617 2.00000 22 -20.2902 2.00000 23 -16.0638 2.00000 24 -12.2262 2.00000 25 -11.5494 2.00000 26 -11.2280 2.00000 27 -11.1523 2.00000 28 -10.8076 2.00000 29 -10.7972 2.00000 30 -10.6003 2.00000 31 -10.4834 2.00000 32 -10.3059 2.00000 33 -10.2720 2.00000 34 -10.1797 2.00000 35 -10.1620 2.00000 36 -10.0794 2.00000 37 -10.0506 2.00000 38 -9.9407 2.00000 39 -9.9211 2.00000 40 -9.8991 2.00000 41 -9.5879 2.00000 42 -9.5475 2.00000 43 -9.4982 2.00000 44 -9.4885 2.00000 45 -9.3599 2.00000 46 -9.2132 2.00000 47 -9.1405 2.00000 48 -9.0332 2.00000 49 -8.9428 2.00000 50 -8.7496 2.00000 51 -8.7102 2.00000 52 -8.5757 2.00000 53 -8.5381 2.00000 54 -8.3343 2.00000 55 -8.2057 2.00000 56 -8.0070 2.00000 57 -7.9396 2.00000 58 -7.8232 2.00000 59 -7.6789 2.00000 60 -7.6596 2.00000 61 -7.5484 2.00000 62 -7.5082 2.00000 63 -7.4398 2.00000 64 -7.4263 2.00000 65 -7.0124 2.00000 66 -6.9508 2.00000 67 -6.9196 2.00000 68 -6.8802 2.00000 69 -6.8462 2.00000 70 -6.7914 2.00000 71 -6.7629 2.00000 72 -6.7140 2.00000 73 -6.6544 2.00000 74 -6.6490 2.00000 75 -6.5871 2.00000 76 -6.5160 2.00000 77 -6.3836 2.00000 78 -6.2510 2.00000 79 -6.1752 2.00000 80 -6.1062 2.00000 81 -5.8797 2.00000 82 -5.7281 2.00000 83 -5.6682 2.00000 84 -5.6182 2.00000 85 -5.5950 2.00000 86 -5.5739 2.00000 87 -5.5043 2.00000 88 -5.5013 2.00000 89 -5.4337 2.00000 90 -5.4045 2.00000 91 -5.3689 2.00000 92 -5.2244 2.00000 93 -5.2200 2.00000 94 -5.0613 2.00000 95 -5.0080 2.00000 96 -4.9319 2.00000 97 -4.8778 2.00000 98 -4.8715 2.00000 99 -4.8599 2.00000 100 -4.8024 2.00000 101 -4.7321 2.00000 102 -4.6498 2.00000 103 -4.6423 2.00000 104 -4.5766 2.00000 105 -4.5741 2.00000 106 -4.5575 2.00000 107 -4.5086 2.00000 108 -4.5015 2.00000 109 -4.4379 2.00000 110 -4.4072 2.00000 111 -4.3913 2.00000 112 -4.3581 2.00000 113 -4.3023 2.00000 114 -4.2856 2.00000 115 -4.2752 2.00000 116 -4.2416 2.00000 117 -4.0966 2.00000 118 -4.0678 2.00000 119 -3.9863 2.00000 120 -3.9802 2.00000 121 -3.9380 2.00000 122 -3.9316 2.00000 123 -3.8626 2.00000 124 -3.6307 2.00000 125 -3.6034 2.00000 126 -3.5876 2.00000 127 -3.5685 2.00000 128 -3.4816 2.00000 129 -3.4432 2.00000 130 -3.4084 2.00000 131 -3.3715 2.00000 132 -3.3521 2.00000 133 -3.3230 2.00000 134 -3.3167 2.00000 135 -3.2011 2.00000 136 -3.0576 2.00000 137 -3.0185 2.00000 138 -2.5243 2.00000 139 -2.4975 2.00000 140 -2.4248 2.00000 141 -2.3295 2.00000 142 -2.2805 2.00000 143 -2.1961 2.00000 144 -2.1948 2.00000 145 -2.1831 2.00000 146 -2.1602 2.00000 147 -2.1143 2.00000 148 -2.1106 2.00000 149 -2.0887 2.00000 150 -2.0327 2.00000 151 -1.9904 2.00000 152 -1.9353 2.00000 153 -1.9143 2.00000 154 -1.8338 2.00000 155 -1.8157 2.00000 156 -1.6980 2.00000 157 -1.6508 2.00000 158 -1.6076 2.00000 159 -1.5178 2.00000 160 -1.3191 2.00038 161 -1.0718 2.04305 162 -0.8451 1.73991 163 -0.6932 0.57656 164 -0.5278 -0.06390 165 0.4402 -0.00000 166 0.7612 -0.00000 167 0.7661 -0.00000 168 0.8356 -0.00000 169 0.8380 -0.00000 170 0.8437 -0.00000 171 1.0130 -0.00000 172 1.0392 -0.00000 173 1.0766 -0.00000 174 1.1273 -0.00000 175 1.1872 -0.00000 176 1.3401 -0.00000 177 1.3545 -0.00000 178 1.4992 -0.00000 179 1.6833 -0.00000 180 1.7084 -0.00000 181 1.8283 -0.00000 182 1.8303 -0.00000 183 2.1941 -0.00000 184 2.2094 -0.00000 185 2.2769 -0.00000 186 2.3541 -0.00000 187 2.3634 -0.00000 188 2.4058 -0.00000 189 2.5274 -0.00000 190 2.5726 -0.00000 191 2.5950 -0.00000 192 2.6189 -0.00000 193 2.6437 -0.00000 194 2.6782 -0.00000 195 2.6816 -0.00000 196 2.9397 -0.00000 197 2.9472 -0.00000 198 3.0177 -0.00000 199 3.1093 -0.00000 200 3.2800 -0.00000 201 3.3062 -0.00000 202 3.3137 -0.00000 203 3.3260 -0.00000 204 3.3379 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1134 2.00000 2 -24.9198 2.00000 3 -24.4200 2.00000 4 -24.3622 2.00000 5 -22.9584 2.00000 6 -21.4295 2.00000 7 -21.4278 2.00000 8 -21.3966 2.00000 9 -21.3945 2.00000 10 -21.2883 2.00000 11 -21.2553 2.00000 12 -20.7378 2.00000 13 -20.7362 2.00000 14 -20.6977 2.00000 15 -20.6955 2.00000 16 -20.6924 2.00000 17 -20.6906 2.00000 18 -20.6269 2.00000 19 -20.5629 2.00000 20 -20.4746 2.00000 21 -20.4654 2.00000 22 -20.4209 2.00000 23 -16.0633 2.00000 24 -11.7004 2.00000 25 -11.6900 2.00000 26 -11.0826 2.00000 27 -11.0556 2.00000 28 -10.8465 2.00000 29 -10.8040 2.00000 30 -10.6957 2.00000 31 -10.6813 2.00000 32 -10.6046 2.00000 33 -10.4927 2.00000 34 -10.4254 2.00000 35 -10.3729 2.00000 36 -10.2140 2.00000 37 -10.1687 2.00000 38 -10.1524 2.00000 39 -10.1029 2.00000 40 -9.6189 2.00000 41 -9.5904 2.00000 42 -9.5420 2.00000 43 -9.4659 2.00000 44 -9.4259 2.00000 45 -9.3327 2.00000 46 -9.2680 2.00000 47 -9.2648 2.00000 48 -9.1986 2.00000 49 -9.1555 2.00000 50 -8.5742 2.00000 51 -8.5424 2.00000 52 -8.5162 2.00000 53 -8.3213 2.00000 54 -8.3181 2.00000 55 -8.2353 2.00000 56 -8.1450 2.00000 57 -7.9280 2.00000 58 -7.8289 2.00000 59 -7.6439 2.00000 60 -7.4159 2.00000 61 -7.4063 2.00000 62 -7.3502 2.00000 63 -7.3310 2.00000 64 -7.2204 2.00000 65 -7.2079 2.00000 66 -6.9607 2.00000 67 -6.8834 2.00000 68 -6.7803 2.00000 69 -6.7381 2.00000 70 -6.6611 2.00000 71 -6.5683 2.00000 72 -6.5003 2.00000 73 -6.4911 2.00000 74 -6.3793 2.00000 75 -6.2326 2.00000 76 -5.9629 2.00000 77 -5.8980 2.00000 78 -5.8535 2.00000 79 -5.8151 2.00000 80 -5.7628 2.00000 81 -5.7327 2.00000 82 -5.6905 2.00000 83 -5.6185 2.00000 84 -5.5290 2.00000 85 -5.5224 2.00000 86 -5.4499 2.00000 87 -5.4087 2.00000 88 -5.3722 2.00000 89 -5.3274 2.00000 90 -5.3047 2.00000 91 -5.2613 2.00000 92 -5.2467 2.00000 93 -5.2094 2.00000 94 -5.1457 2.00000 95 -5.1031 2.00000 96 -5.0605 2.00000 97 -5.0143 2.00000 98 -4.8735 2.00000 99 -4.8629 2.00000 100 -4.8420 2.00000 101 -4.8207 2.00000 102 -4.7766 2.00000 103 -4.7643 2.00000 104 -4.7499 2.00000 105 -4.6950 2.00000 106 -4.6604 2.00000 107 -4.5585 2.00000 108 -4.5417 2.00000 109 -4.5089 2.00000 110 -4.4280 2.00000 111 -4.4174 2.00000 112 -4.3863 2.00000 113 -4.3488 2.00000 114 -4.3163 2.00000 115 -4.2165 2.00000 116 -4.1993 2.00000 117 -4.1722 2.00000 118 -4.1454 2.00000 119 -4.0813 2.00000 120 -4.0537 2.00000 121 -3.9448 2.00000 122 -3.9246 2.00000 123 -3.8405 2.00000 124 -3.8133 2.00000 125 -3.7692 2.00000 126 -3.7166 2.00000 127 -3.6978 2.00000 128 -3.6787 2.00000 129 -3.5552 2.00000 130 -3.5122 2.00000 131 -3.4466 2.00000 132 -3.3421 2.00000 133 -3.2934 2.00000 134 -3.2421 2.00000 135 -3.2081 2.00000 136 -3.1767 2.00000 137 -3.1237 2.00000 138 -3.1143 2.00000 139 -2.9666 2.00000 140 -2.9487 2.00000 141 -2.9388 2.00000 142 -2.8930 2.00000 143 -2.7700 2.00000 144 -2.7389 2.00000 145 -2.5629 2.00000 146 -2.4891 2.00000 147 -2.2752 2.00000 148 -2.2025 2.00000 149 -2.1980 2.00000 150 -2.0855 2.00000 151 -2.0834 2.00000 152 -2.0383 2.00000 153 -2.0245 2.00000 154 -1.9117 2.00000 155 -1.9096 2.00000 156 -1.9055 2.00000 157 -1.7976 2.00000 158 -1.7945 2.00000 159 -1.7476 2.00000 160 -1.7122 2.00000 161 -1.6511 2.00000 162 -1.5740 2.00000 163 -1.5412 2.00000 164 -0.6923 0.56961 165 0.5048 -0.00000 166 0.5150 -0.00000 167 0.9772 -0.00000 168 0.9796 -0.00000 169 1.6778 -0.00000 170 1.7015 -0.00000 171 1.7433 -0.00000 172 1.7456 -0.00000 173 1.7640 -0.00000 174 1.7836 -0.00000 175 1.9186 -0.00000 176 1.9295 -0.00000 177 2.1203 -0.00000 178 2.1320 -0.00000 179 2.3229 -0.00000 180 2.3316 -0.00000 181 2.3875 -0.00000 182 2.4005 -0.00000 183 2.4965 -0.00000 184 2.5059 -0.00000 185 2.5129 -0.00000 186 2.5260 -0.00000 187 2.5438 -0.00000 188 2.5552 -0.00000 189 2.7324 -0.00000 190 2.7385 -0.00000 191 2.7699 -0.00000 192 2.7817 -0.00000 193 2.9344 -0.00000 194 2.9684 -0.00000 195 3.4635 -0.00000 196 3.4726 -0.00000 197 3.5488 -0.00000 198 3.5571 -0.00000 199 3.6265 -0.00000 200 3.6299 -0.00000 201 3.6496 -0.00000 202 3.6546 -0.00000 203 3.7495 -0.00000 204 3.7636 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1139 2.00000 2 -24.9192 2.00000 3 -24.4203 2.00000 4 -24.3624 2.00000 5 -22.9584 2.00000 6 -21.5696 2.00000 7 -21.5609 2.00000 8 -21.4456 2.00000 9 -21.0559 2.00000 10 -21.0555 2.00000 11 -21.0536 2.00000 12 -21.0498 2.00000 13 -20.8671 2.00000 14 -20.8468 2.00000 15 -20.7056 2.00000 16 -20.6911 2.00000 17 -20.6047 2.00000 18 -20.5956 2.00000 19 -20.5768 2.00000 20 -20.5691 2.00000 21 -20.4558 2.00000 22 -20.2936 2.00000 23 -16.0637 2.00000 24 -11.9753 2.00000 25 -11.9479 2.00000 26 -11.3365 2.00000 27 -11.2998 2.00000 28 -10.6966 2.00000 29 -10.6438 2.00000 30 -10.3233 2.00000 31 -10.2384 2.00000 32 -10.2007 2.00000 33 -10.1970 2.00000 34 -10.1294 2.00000 35 -10.0629 2.00000 36 -10.0271 2.00000 37 -10.0130 2.00000 38 -9.9905 2.00000 39 -9.9541 2.00000 40 -9.9321 2.00000 41 -9.9094 2.00000 42 -9.6081 2.00000 43 -9.5687 2.00000 44 -9.5182 2.00000 45 -9.5104 2.00000 46 -9.2156 2.00000 47 -9.1968 2.00000 48 -9.1554 2.00000 49 -9.0934 2.00000 50 -8.7190 2.00000 51 -8.6587 2.00000 52 -8.6429 2.00000 53 -8.6137 2.00000 54 -8.2148 2.00000 55 -8.1456 2.00000 56 -8.1372 2.00000 57 -8.1284 2.00000 58 -7.9189 2.00000 59 -7.7304 2.00000 60 -7.5915 2.00000 61 -7.5800 2.00000 62 -7.4227 2.00000 63 -7.3223 2.00000 64 -6.9636 2.00000 65 -6.9080 2.00000 66 -6.8644 2.00000 67 -6.8224 2.00000 68 -6.7952 2.00000 69 -6.7372 2.00000 70 -6.7221 2.00000 71 -6.7119 2.00000 72 -6.7018 2.00000 73 -6.6786 2.00000 74 -6.6300 2.00000 75 -6.6034 2.00000 76 -6.4782 2.00000 77 -6.4562 2.00000 78 -6.2786 2.00000 79 -6.1985 2.00000 80 -6.0770 2.00000 81 -6.0175 2.00000 82 -5.8971 2.00000 83 -5.7656 2.00000 84 -5.6415 2.00000 85 -5.5162 2.00000 86 -5.4758 2.00000 87 -5.4304 2.00000 88 -5.4125 2.00000 89 -5.3938 2.00000 90 -5.3177 2.00000 91 -5.2955 2.00000 92 -5.2937 2.00000 93 -5.2881 2.00000 94 -5.2780 2.00000 95 -5.2384 2.00000 96 -5.1784 2.00000 97 -5.0928 2.00000 98 -4.9935 2.00000 99 -4.9129 2.00000 100 -4.8203 2.00000 101 -4.7869 2.00000 102 -4.7622 2.00000 103 -4.6727 2.00000 104 -4.6661 2.00000 105 -4.6207 2.00000 106 -4.6188 2.00000 107 -4.4961 2.00000 108 -4.4834 2.00000 109 -4.4608 2.00000 110 -4.4460 2.00000 111 -4.4005 2.00000 112 -4.3397 2.00000 113 -4.3147 2.00000 114 -4.2922 2.00000 115 -4.2025 2.00000 116 -4.1671 2.00000 117 -4.1536 2.00000 118 -4.1380 2.00000 119 -4.0767 2.00000 120 -4.0308 2.00000 121 -3.8537 2.00000 122 -3.7935 2.00000 123 -3.5146 2.00000 124 -3.4885 2.00000 125 -3.4618 2.00000 126 -3.4427 2.00000 127 -3.4376 2.00000 128 -3.3277 2.00000 129 -3.3090 2.00000 130 -3.2986 2.00000 131 -3.2941 2.00000 132 -3.2752 2.00000 133 -3.2320 2.00000 134 -3.2062 2.00000 135 -3.0218 2.00000 136 -3.0058 2.00000 137 -2.8391 2.00000 138 -2.8128 2.00000 139 -2.6879 2.00000 140 -2.6329 2.00000 141 -2.5678 2.00000 142 -2.5648 2.00000 143 -2.5230 2.00000 144 -2.4979 2.00000 145 -2.2715 2.00000 146 -2.1492 2.00000 147 -2.1025 2.00000 148 -2.0653 2.00000 149 -2.0512 2.00000 150 -1.9519 2.00000 151 -1.9260 2.00000 152 -1.9132 2.00000 153 -1.8468 2.00000 154 -1.8415 2.00000 155 -1.6673 2.00000 156 -1.5273 2.00000 157 -1.5160 2.00000 158 -1.4600 2.00001 159 -1.4431 2.00001 160 -1.1232 2.02243 161 -1.1115 2.02646 162 -0.9412 2.04588 163 -0.8797 1.90002 164 -0.6921 0.56848 165 0.4855 -0.00000 166 0.5389 -0.00000 167 1.0865 -0.00000 168 1.0988 -0.00000 169 1.1157 -0.00000 170 1.1253 -0.00000 171 1.1930 -0.00000 172 1.2068 -0.00000 173 1.2199 -0.00000 174 1.2280 -0.00000 175 1.2489 -0.00000 176 1.2586 -0.00000 177 1.2985 -0.00000 178 1.3432 -0.00000 179 1.6384 -0.00000 180 1.6537 -0.00000 181 1.7830 -0.00000 182 1.8358 -0.00000 183 1.8855 -0.00000 184 1.9410 -0.00000 185 1.9762 -0.00000 186 2.0046 -0.00000 187 2.1101 -0.00000 188 2.1273 -0.00000 189 2.2280 -0.00000 190 2.2448 -0.00000 191 2.4904 -0.00000 192 2.5959 -0.00000 193 2.6060 -0.00000 194 2.6159 -0.00000 195 2.6529 -0.00000 196 2.6860 -0.00000 197 2.7394 -0.00000 198 2.7824 -0.00000 199 3.0182 -0.00000 200 3.0979 -0.00000 201 3.2083 -0.00000 202 3.2807 -0.00000 203 3.2895 -0.00000 204 3.3041 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.1136 2.00000 2 -24.9202 2.00000 3 -24.4202 2.00000 4 -24.3621 2.00000 5 -22.9586 2.00000 6 -21.4164 2.00000 7 -21.4145 2.00000 8 -21.4119 2.00000 9 -21.4085 2.00000 10 -21.2885 2.00000 11 -21.2555 2.00000 12 -20.7245 2.00000 13 -20.7222 2.00000 14 -20.7106 2.00000 15 -20.7074 2.00000 16 -20.6962 2.00000 17 -20.6911 2.00000 18 -20.6285 2.00000 19 -20.5577 2.00000 20 -20.4721 2.00000 21 -20.4562 2.00000 22 -20.4325 2.00000 23 -16.0633 2.00000 24 -11.4689 2.00000 25 -11.4593 2.00000 26 -11.4464 2.00000 27 -11.4284 2.00000 28 -10.9148 2.00000 29 -10.9086 2.00000 30 -10.8750 2.00000 31 -10.8529 2.00000 32 -10.4262 2.00000 33 -10.3527 2.00000 34 -10.2858 2.00000 35 -10.2825 2.00000 36 -9.9738 2.00000 37 -9.7603 2.00000 38 -9.7338 2.00000 39 -9.7168 2.00000 40 -9.7088 2.00000 41 -9.7071 2.00000 42 -9.6740 2.00000 43 -9.6655 2.00000 44 -9.3853 2.00000 45 -9.3654 2.00000 46 -9.3057 2.00000 47 -9.2902 2.00000 48 -9.2651 2.00000 49 -9.2267 2.00000 50 -9.1258 2.00000 51 -9.0812 2.00000 52 -8.5320 2.00000 53 -8.1465 2.00000 54 -8.0956 2.00000 55 -8.0907 2.00000 56 -8.0851 2.00000 57 -8.0700 2.00000 58 -8.0223 2.00000 59 -7.7886 2.00000 60 -7.6353 2.00000 61 -7.4216 2.00000 62 -7.0124 2.00000 63 -6.9632 2.00000 64 -6.8993 2.00000 65 -6.8642 2.00000 66 -6.8617 2.00000 67 -6.7947 2.00000 68 -6.7570 2.00000 69 -6.7314 2.00000 70 -6.7077 2.00000 71 -6.6513 2.00000 72 -6.6043 2.00000 73 -6.5849 2.00000 74 -6.3879 2.00000 75 -6.3361 2.00000 76 -6.3245 2.00000 77 -6.2366 2.00000 78 -5.9668 2.00000 79 -5.8881 2.00000 80 -5.8402 2.00000 81 -5.7306 2.00000 82 -5.6121 2.00000 83 -5.5797 2.00000 84 -5.5325 2.00000 85 -5.4850 2.00000 86 -5.4621 2.00000 87 -5.4069 2.00000 88 -5.3969 2.00000 89 -5.3798 2.00000 90 -5.3176 2.00000 91 -5.2359 2.00000 92 -5.1699 2.00000 93 -5.1147 2.00000 94 -5.0616 2.00000 95 -5.0501 2.00000 96 -5.0436 2.00000 97 -4.9980 2.00000 98 -4.9820 2.00000 99 -4.9676 2.00000 100 -4.9474 2.00000 101 -4.8867 2.00000 102 -4.8223 2.00000 103 -4.7356 2.00000 104 -4.7016 2.00000 105 -4.6819 2.00000 106 -4.5838 2.00000 107 -4.5483 2.00000 108 -4.4901 2.00000 109 -4.4487 2.00000 110 -4.2802 2.00000 111 -4.2102 2.00000 112 -4.2090 2.00000 113 -4.2049 2.00000 114 -4.1965 2.00000 115 -4.1163 2.00000 116 -4.0485 2.00000 117 -4.0182 2.00000 118 -3.9805 2.00000 119 -3.9396 2.00000 120 -3.9343 2.00000 121 -3.9096 2.00000 122 -3.8825 2.00000 123 -3.8724 2.00000 124 -3.8513 2.00000 125 -3.8156 2.00000 126 -3.8110 2.00000 127 -3.7326 2.00000 128 -3.7178 2.00000 129 -3.6631 2.00000 130 -3.6263 2.00000 131 -3.5103 2.00000 132 -3.5004 2.00000 133 -3.4549 2.00000 134 -3.4301 2.00000 135 -3.3843 2.00000 136 -3.2634 2.00000 137 -3.1719 2.00000 138 -3.1296 2.00000 139 -3.0979 2.00000 140 -3.0902 2.00000 141 -2.8157 2.00000 142 -2.8062 2.00000 143 -2.7500 2.00000 144 -2.7388 2.00000 145 -2.4096 2.00000 146 -2.3672 2.00000 147 -2.3565 2.00000 148 -2.3082 2.00000 149 -2.2889 2.00000 150 -2.2839 2.00000 151 -2.2735 2.00000 152 -2.2433 2.00000 153 -2.2163 2.00000 154 -1.9122 2.00000 155 -1.8225 2.00000 156 -1.7737 2.00000 157 -1.7140 2.00000 158 -1.7004 2.00000 159 -1.6668 2.00000 160 -1.6176 2.00000 161 -1.5791 2.00000 162 -1.5712 2.00000 163 -1.5383 2.00000 164 -0.6925 0.57111 165 1.2757 -0.00000 166 1.2790 -0.00000 167 1.2884 -0.00000 168 1.2918 -0.00000 169 1.3689 -0.00000 170 1.3811 -0.00000 171 1.4009 -0.00000 172 1.4091 -0.00000 173 1.4587 -0.00000 174 1.4709 -0.00000 175 1.5153 -0.00000 176 1.5165 -0.00000 177 1.8964 -0.00000 178 1.9098 -0.00000 179 1.9190 -0.00000 180 1.9262 -0.00000 181 2.2659 -0.00000 182 2.2678 -0.00000 183 2.2836 -0.00000 184 2.2939 -0.00000 185 2.7974 -0.00000 186 2.8037 -0.00000 187 2.8333 -0.00000 188 2.8488 -0.00000 189 2.9023 -0.00000 190 2.9159 -0.00000 191 2.9739 -0.00000 192 3.0251 -0.00000 193 3.2640 -0.00000 194 3.2750 -0.00000 195 3.2781 -0.00000 196 3.2839 -0.00000 197 3.4445 -0.00000 198 3.4724 -0.00000 199 3.4752 -0.00000 200 3.5068 -0.00000 201 3.8865 -0.00000 202 3.8991 -0.00000 203 3.9254 -0.00000 204 3.9308 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.178 26.761 0.001 0.001 0.000 0.003 0.002 0.000 26.761 37.347 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.293 -0.000 -0.000 8.005 -0.001 -0.000 0.001 0.002 -0.000 4.293 -0.000 -0.001 8.006 -0.000 0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.006 0.003 0.004 8.005 -0.001 -0.000 14.938 -0.001 -0.000 0.002 0.003 -0.001 8.006 -0.000 -0.001 14.938 -0.000 0.000 0.000 -0.000 -0.000 8.006 -0.000 -0.000 14.938 total augmentation occupancy for first ion, spin component: 1 5.510 -2.052 -0.007 0.025 -0.001 0.006 -0.006 0.000 -2.052 0.878 -0.013 -0.030 0.000 0.001 0.006 -0.000 -0.007 -0.013 2.973 0.007 0.008 -0.664 0.002 -0.003 0.025 -0.030 0.007 2.886 0.006 0.003 -0.646 -0.002 -0.001 0.000 0.008 0.006 2.856 -0.003 -0.002 -0.633 0.006 0.001 -0.664 0.003 -0.003 0.157 -0.001 0.001 -0.006 0.006 0.002 -0.646 -0.002 -0.001 0.152 0.000 0.000 -0.000 -0.003 -0.002 -0.633 0.001 0.000 0.149 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 28396.52128-33871.56707 27923.46756 137.18766 -137.34900 -98.96993 Hartree 32835.85945-27588.88871 31911.08405 118.64171 -137.54472 -68.67794 E(xc) -1327.71915 -1329.15856 -1327.17993 0.14746 -0.03753 -0.15073 Local -65485.81221 57185.02301-64059.81238 -271.78690 282.50103 150.02991 n-local 894.87067 908.33158 910.58385 -3.39171 2.82208 1.34596 augment -24.79753 -18.40276 -26.55812 1.80525 -1.64510 4.15784 Kinetic 4562.01169 4551.86513 4503.48747 17.48741 -10.14245 11.18471 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.5091485 -18.2407311 -20.3708549 0.0908690 -1.3956924 -1.0801919 in kB -3.4348763 -13.8950081 -15.5176453 0.0692201 -1.0631787 -0.8228439 external PRESSURE = -10.9491766 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.194E+00 0.141E+03 0.271E+01 0.176E+00 -.142E+03 -.314E+01 0.127E-01 0.567E+00 0.431E+00 0.994E-06 0.440E-03 -.686E-04 0.171E+00 0.825E+02 -.196E+01 -.174E+00 -.827E+02 0.166E+01 -.171E-01 0.225E+00 0.301E+00 -.938E-06 0.501E-03 -.728E-04 -.108E+00 0.141E+03 -.238E+01 0.832E-01 -.142E+03 0.284E+01 0.223E-01 0.535E+00 -.455E+00 0.641E-07 0.461E-03 -.123E-04 0.423E+00 0.878E+02 -.770E+00 -.457E+00 -.874E+02 0.714E+00 0.143E-01 -.491E+00 0.508E-01 -.202E-05 0.534E-03 -.862E-04 0.398E+01 -.333E+02 0.559E+02 -.310E+01 0.340E+02 -.574E+02 -.915E+00 -.691E+00 0.151E+01 -.180E-04 -.390E-04 0.559E-04 0.103E+02 -.403E+02 -.329E+02 -.105E+02 0.393E+02 0.346E+02 0.220E+00 0.101E+01 -.170E+01 0.459E-05 -.217E-03 0.120E-03 -.857E+00 0.277E+02 0.500E+00 0.863E+00 -.269E+02 -.124E+01 -.234E-01 -.756E+00 0.746E+00 -.589E-05 0.203E-03 0.405E-05 -.287E+01 0.209E+03 0.517E+02 0.288E+01 -.208E+03 -.532E+02 -.682E-02 -.107E+01 0.151E+01 -.305E-05 0.195E-03 0.202E-04 0.194E+01 0.281E+02 -.129E+01 -.181E+01 -.274E+02 0.195E+01 -.112E+00 -.688E+00 -.654E+00 -.254E-05 0.185E-03 -.560E-04 -.286E+01 0.211E+03 -.501E+02 0.286E+01 -.209E+03 0.516E+02 0.134E-02 -.133E+01 -.150E+01 0.339E-05 0.158E-03 -.142E-03 -.179E+02 -.341E+03 0.155E+02 0.208E+02 0.341E+03 -.135E+02 -.305E+01 -.458E+00 -.200E+01 0.932E-04 -.207E-03 -.321E-05 -.363E+00 0.141E+03 0.305E+01 0.344E+00 -.141E+03 -.337E+01 0.229E-01 0.211E+00 0.317E+00 -.117E-05 0.441E-03 -.253E-04 -.247E+00 0.876E+02 0.707E+00 0.277E+00 -.871E+02 -.656E+00 -.311E-01 -.520E+00 -.422E-01 0.316E-05 0.518E-03 0.688E-04 -.184E+00 0.140E+03 -.374E+01 0.157E+00 -.140E+03 0.397E+01 0.189E-01 0.308E+00 -.231E+00 -.150E-05 0.419E-03 0.111E-03 0.280E+00 0.814E+02 0.245E+01 -.302E+00 -.817E+02 -.208E+01 0.282E-01 0.202E+00 -.357E+00 -.274E-05 0.481E-03 0.897E-04 -.509E+01 -.414E+02 0.349E+02 0.499E+01 0.404E+02 -.366E+02 0.134E+00 0.976E+00 0.175E+01 -.541E-04 -.311E-03 -.201E-03 0.127E+02 -.245E+02 -.435E+02 -.128E+02 0.256E+02 0.457E+02 0.111E+00 -.131E+01 -.202E+01 -.133E-04 -.210E-03 0.258E-04 0.150E+00 0.251E+02 0.165E+01 0.189E-01 -.243E+02 -.207E+01 -.179E+00 -.801E+00 0.413E+00 -.332E-05 0.303E-03 -.569E-04 -.289E+01 0.211E+03 0.504E+02 0.290E+01 -.210E+03 -.519E+02 -.298E-02 -.133E+01 0.153E+01 0.303E-06 0.284E-04 0.570E-04 0.211E+01 0.225E+02 -.217E+01 -.220E+01 -.218E+02 0.255E+01 0.812E-01 -.674E+00 -.344E+00 -.591E-05 0.300E-03 0.107E-03 -.274E+01 0.209E+03 -.520E+02 0.277E+01 -.208E+03 0.536E+02 -.226E-01 -.107E+01 -.161E+01 0.912E-06 0.550E-04 0.464E-04 -.183E+00 0.141E+03 0.259E+01 0.170E+00 -.142E+03 -.307E+01 0.190E-01 0.520E+00 0.475E+00 -.350E-06 0.435E-03 -.697E-04 -.145E+00 0.832E+02 -.173E+01 0.132E+00 -.835E+02 0.144E+01 0.353E-01 0.181E+00 0.245E+00 -.157E-06 0.499E-03 -.762E-04 -.388E+00 0.141E+03 -.247E+01 0.350E+00 -.142E+03 0.294E+01 0.394E-01 0.564E+00 -.455E+00 -.152E-06 0.462E-03 -.116E-04 -.220E+00 0.875E+02 -.731E+00 0.287E+00 -.870E+02 0.665E+00 -.460E-01 -.484E+00 0.583E-01 0.359E-05 0.535E-03 -.876E-04 -.412E+01 -.791E+01 0.549E+02 0.426E+01 0.730E+01 -.573E+02 -.114E+00 0.779E+00 0.253E+01 0.246E-04 0.171E-04 0.849E-04 -.696E+01 -.446E+02 -.384E+02 0.686E+01 0.437E+02 0.400E+02 0.585E-01 0.987E+00 -.161E+01 -.200E-04 -.215E-03 0.132E-03 0.668E+00 0.313E+02 -.298E+00 -.708E+00 -.303E+02 -.640E+00 0.591E-01 -.999E+00 0.925E+00 0.665E-05 0.207E-03 0.942E-05 -.275E+01 0.209E+03 0.515E+02 0.276E+01 -.208E+03 -.530E+02 -.376E-02 -.106E+01 0.156E+01 0.939E-06 0.180E-03 0.292E-04 -.131E+01 0.278E+02 -.251E+01 0.134E+01 -.272E+02 0.321E+01 -.349E-01 -.638E+00 -.648E+00 0.137E-05 0.195E-03 -.527E-04 -.286E+01 0.211E+03 -.502E+02 0.286E+01 -.209E+03 0.516E+02 0.599E-02 -.132E+01 -.149E+01 -.198E-05 0.152E-03 -.142E-03 -.205E+00 0.141E+03 0.329E+01 0.173E+00 -.141E+03 -.356E+01 0.277E-01 0.222E+00 0.275E+00 0.117E-05 0.435E-03 -.255E-04 0.365E+00 0.881E+02 0.105E+01 -.351E+00 -.876E+02 -.927E+00 -.113E-01 -.448E+00 -.113E+00 -.209E-05 0.512E-03 0.682E-04 -.293E+00 0.140E+03 -.335E+01 0.282E+00 -.141E+03 0.363E+01 0.190E-01 0.309E+00 -.283E+00 0.146E-05 0.416E-03 0.106E-03 -.400E+00 0.831E+02 0.201E+01 0.403E+00 -.833E+02 -.170E+01 0.130E-02 0.222E+00 -.298E+00 0.286E-05 0.486E-03 0.888E-04 0.116E+02 -.340E+02 0.329E+02 -.118E+02 0.329E+02 -.346E+02 0.156E+00 0.111E+01 0.169E+01 0.246E-04 -.296E-03 -.184E-03 -.635E+01 -.107E+01 -.464E+02 0.635E+01 0.837E+00 0.490E+02 0.434E-02 0.438E+00 -.277E+01 0.136E-04 -.180E-04 -.530E-04 0.765E+00 0.291E+02 0.103E+01 -.788E+00 -.285E+02 -.140E+01 0.350E-01 -.638E+00 0.355E+00 0.391E-05 0.314E-03 -.616E-04 -.284E+01 0.212E+03 0.505E+02 0.283E+01 -.210E+03 -.519E+02 0.432E-02 -.136E+01 0.150E+01 0.250E-05 0.205E-04 0.649E-04 -.221E+01 0.277E+02 0.543E+00 0.216E+01 -.272E+02 -.182E+00 0.810E-01 -.564E+00 -.349E+00 0.537E-05 0.335E-03 0.115E-03 -.281E+01 0.210E+03 -.521E+02 0.281E+01 -.209E+03 0.536E+02 0.232E-02 -.111E+01 -.154E+01 -.136E-05 0.527E-04 0.490E-04 0.120E+02 -.349E+03 -.246E+02 -.157E+02 0.349E+03 0.231E+02 0.372E+01 -.487E+00 0.167E+01 0.899E-04 -.328E-03 -.295E-03 -.226E+02 -.189E+03 0.193E+02 0.254E+02 0.183E+03 -.120E+01 -.269E+01 0.649E+01 -.183E+02 0.759E-04 -.242E-03 0.126E-03 -.104E+01 -.449E+03 -.543E+01 0.231E+02 0.470E+03 0.119E+02 -.220E+02 -.217E+02 -.649E+01 -.390E-04 -.631E-03 0.306E-04 0.260E+02 0.620E+03 0.501E+02 -.496E+02 -.641E+03 -.564E+02 0.236E+02 0.208E+02 0.633E+01 -.102E-04 0.185E-03 0.271E-03 0.262E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.656E+01 -.154E-04 -.294E-04 -.433E-03 -.216E+01 -.431E+03 0.863E+01 0.251E+02 0.451E+03 -.151E+02 -.229E+02 -.206E+02 0.651E+01 0.138E-04 -.668E-03 0.329E-04 -.194E+02 -.357E+03 -.805E+02 0.533E+02 0.364E+03 0.727E+02 -.343E+02 -.680E+01 0.757E+01 -.269E-04 -.360E-03 -.204E-03 0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.209E+02 0.646E+01 -.784E-05 -.301E-03 -.366E-04 0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.603E+01 -.106E-04 -.600E-04 0.202E-03 0.428E+02 -.310E+03 0.431E+02 -.685E+02 0.309E+03 -.196E+02 0.257E+02 0.976E+00 -.235E+02 -.299E-04 -.134E-03 0.113E-03 -.465E+02 -.444E+03 -.251E+02 0.686E+02 0.466E+03 0.311E+02 -.221E+02 -.215E+02 -.607E+01 -.109E-03 -.589E-03 0.190E-04 0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.628E+01 -.411E-04 0.182E-03 0.270E-03 0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.652E+01 -.310E-04 -.552E-04 -.431E-03 -.455E+02 -.451E+03 0.613E+01 0.679E+02 0.472E+03 -.125E+02 -.224E+02 -.210E+02 0.631E+01 -.148E-03 -.762E-03 -.255E-04 -.545E+01 -.202E+03 -.103E+02 0.434E+01 0.197E+03 -.703E+01 0.109E+01 0.506E+01 0.173E+02 0.296E-04 -.356E-03 -.169E-03 0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.295E-04 -.297E-03 -.439E-04 0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.236E+02 0.207E+02 -.607E+01 -.145E-04 -.749E-04 0.195E-03 0.396E+02 -.846E+02 0.311E+02 -.447E+02 0.855E+02 -.355E+02 0.507E+01 -.841E+00 0.448E+01 -.259E-04 -.985E-04 -.677E-05 -.412E+02 0.109E+03 -.309E+02 0.465E+02 -.109E+03 0.356E+02 -.528E+01 0.817E+00 -.467E+01 -.408E-05 0.195E-04 0.460E-04 -.417E+02 0.109E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.863E+00 0.471E+01 -.214E-06 -.250E-04 -.543E-04 0.423E+02 -.863E+02 -.289E+02 -.475E+02 0.874E+02 0.333E+02 0.517E+01 -.112E+01 -.442E+01 -.614E-04 -.906E-04 0.567E-04 0.504E+02 -.114E+03 -.724E+01 -.562E+02 0.119E+03 0.568E+01 0.599E+01 -.498E+01 0.162E+01 -.604E-04 -.265E-04 -.497E-04 -.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.854E+00 -.471E+01 0.475E-05 -.391E-04 -.343E-04 -.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.856E+00 0.466E+01 -.447E-05 0.821E-05 0.530E-04 -.302E+02 -.120E+03 0.269E+02 0.352E+02 0.125E+03 -.275E+02 -.511E+01 -.604E+01 0.578E+00 -.296E-04 -.621E-04 0.283E-04 0.378E+02 -.822E+02 0.289E+02 -.430E+02 0.831E+02 -.333E+02 0.515E+01 -.895E+00 0.438E+01 -.369E-04 -.851E-04 -.175E-04 -.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.356E+02 -.528E+01 0.848E+00 -.468E+01 -.125E-04 0.186E-04 0.362E-04 -.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.850E+00 0.471E+01 -.688E-05 -.272E-04 -.515E-04 0.352E+02 -.850E+02 -.331E+02 -.403E+02 0.860E+02 0.376E+02 0.509E+01 -.971E+00 -.442E+01 -.860E-04 -.932E-04 0.546E-04 -.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.849E+00 -.471E+01 0.448E-06 -.403E-04 -.386E-04 -.412E+02 0.109E+03 0.306E+02 0.464E+02 -.109E+03 -.353E+02 -.527E+01 0.831E+00 0.467E+01 -.807E-05 0.534E-05 0.533E-04 0.220E+02 -.133E+03 -.256E+02 -.224E+02 0.138E+03 0.258E+02 0.522E+00 -.566E+01 -.449E+00 0.601E-04 0.252E-04 -.927E-04 0.294E+02 -.478E+03 -.406E+02 -.308E+02 0.477E+03 0.418E+02 0.118E+01 0.129E+00 -.107E+01 0.198E-03 -.841E-04 -.345E-03 -.209E+03 -.756E+03 -.557E+02 0.250E+03 0.770E+03 0.476E+02 -.411E+02 -.142E+02 0.810E+01 -.213E-04 -.230E-03 -.404E-03 -.243E+02 -.753E+03 0.340E+03 0.319E+02 0.773E+03 -.383E+03 -.738E+01 -.194E+02 0.434E+02 0.260E-03 -.141E-03 0.490E-03 0.423E+02 -.787E+03 -.328E+03 -.508E+02 0.803E+03 0.372E+03 0.854E+01 -.162E+02 -.435E+02 0.125E-03 -.343E-03 -.564E-03 0.198E+03 -.741E+03 0.487E+02 -.237E+03 0.753E+03 -.429E+02 0.392E+02 -.115E+02 -.581E+01 -.583E-04 -.303E-03 0.125E-03 0.115E+03 -.837E+03 -.167E+03 -.119E+03 0.850E+03 0.172E+03 0.396E+01 -.129E+02 -.589E+01 0.104E-02 0.205E-03 -.112E-02 -.181E+03 -.727E+03 0.260E+03 0.187E+03 0.727E+03 -.268E+03 -.637E+01 0.109E+01 0.881E+01 0.415E-03 0.819E-04 -.203E-03 ----------------------------------------------------------------------------------------------- -.683E+02 0.988E+01 0.111E+02 -.114E-12 0.114E-12 -.568E-13 0.683E+02 -.986E+01 -.112E+02 0.144E-02 0.311E-02 -.245E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50196 7.77974 0.68341 -0.005216 0.020494 -0.000222 6.50564 9.75754 4.82156 -0.020472 -0.013365 -0.000023 0.75445 7.77720 2.09288 -0.002764 0.006783 0.005831 0.75637 9.70879 3.44721 -0.019053 -0.011555 -0.004848 6.56024 13.70073 4.73379 -0.029240 -0.064805 -0.039086 0.79149 13.61335 3.33225 0.022430 -0.001528 0.032282 6.51973 11.62502 0.69860 -0.017947 -0.030173 0.003897 6.47696 5.80843 4.79152 -0.001253 0.004152 0.002490 0.76270 11.61274 2.09306 0.013523 -0.021526 0.010307 0.72876 5.78925 3.40327 0.002383 0.008882 -0.002273 2.55175 16.64219 5.72840 -0.155153 0.057978 0.011110 6.50533 7.79311 6.11923 0.003482 0.009002 -0.005761 6.50929 9.72305 10.17673 -0.002259 -0.027595 0.009104 0.75939 7.80965 7.51943 -0.007559 -0.012320 -0.003842 0.76194 9.79253 8.80198 0.006228 -0.041552 0.010763 6.52129 13.62218 10.28312 0.029276 -0.020437 0.021128 0.78441 13.71945 8.93584 -0.014595 -0.217753 0.099705 6.51458 11.75078 6.10164 -0.010052 0.000158 -0.015416 6.47641 5.78699 10.21490 0.002691 0.019795 0.006265 0.75990 11.78701 7.51456 -0.013584 0.012398 0.036537 0.73016 5.81100 8.83030 0.001775 0.009625 -0.003810 2.66904 7.77644 0.68317 0.006490 0.006465 0.001188 2.67207 9.76379 4.81987 0.021342 -0.040717 -0.036927 4.58473 7.77861 2.09277 0.001833 0.031607 0.010028 4.58982 9.71486 3.44526 0.020712 -0.011577 -0.007675 2.71225 13.67032 4.70219 0.025421 0.168748 0.137663 4.64878 13.63301 3.34442 -0.040660 0.024965 0.029837 2.68497 11.60079 0.72696 0.018734 0.001068 -0.012752 2.64484 5.80716 4.79032 0.003697 0.004971 -0.002815 4.61231 11.62517 2.09430 -0.010977 0.002385 0.051527 4.56062 5.79060 3.40387 0.004773 0.017770 -0.008298 2.67205 7.79633 6.11371 -0.004386 -0.016072 0.011916 2.67591 9.71750 10.18025 0.001652 -0.011917 0.008775 4.58677 7.79853 7.51554 0.008193 -0.003987 -0.004446 4.59128 9.77122 8.80400 0.004479 -0.012293 0.009121 2.68592 13.58754 10.32017 -0.033855 0.009961 -0.011940 4.58442 13.65447 8.93954 0.007114 0.205657 -0.125404 2.67266 11.74808 6.10505 0.011367 0.021399 -0.006944 2.64506 5.78584 10.21581 -0.001279 0.007330 0.007177 4.59203 11.75352 7.50453 0.028119 -0.004940 0.012272 4.56023 5.80673 8.82948 0.001593 -0.002449 0.004404 4.57055 16.68709 8.05230 0.082680 -0.075001 0.169436 2.70490 15.01394 5.67150 0.142406 -0.161794 -0.205800 0.85049 14.93715 2.29657 -0.006991 -0.005535 0.001114 2.56140 4.50773 5.86383 -0.004882 0.001353 0.008706 0.64311 4.47980 2.34155 0.002271 0.001015 -0.001615 2.78106 14.91158 0.51347 0.012373 -0.002777 0.021481 0.97083 15.16172 8.16872 -0.388577 0.433589 -0.162224 2.56007 4.48025 0.44447 -0.001897 -0.008376 0.003322 0.64593 4.52212 7.74412 -0.002990 0.001664 -0.004691 6.54238 15.02803 5.71370 0.058083 0.156937 0.010164 4.70787 14.94739 2.29734 0.005934 -0.028707 0.023488 6.39144 4.51027 5.86639 0.000215 -0.005557 0.004345 4.47694 4.48234 2.34076 -0.000200 -0.000500 0.001167 6.60320 14.94216 0.48656 0.004462 -0.002791 -0.018639 4.55255 15.04981 8.05934 -0.023712 -0.091672 0.039562 6.39180 4.48108 0.44357 0.002253 0.003843 -0.001124 4.47684 4.51566 7.74636 -0.002754 -0.007100 -0.004682 0.08647 15.02600 1.64029 -0.011089 0.023890 -0.002463 7.15148 4.42654 6.51867 0.005303 -0.001509 0.003255 1.40093 4.39042 1.68892 0.003770 0.001320 0.002212 2.01065 15.03992 1.15281 0.001241 -0.011008 -0.003072 0.20607 15.75431 7.97923 0.270904 -0.214773 0.067213 7.14975 4.39278 1.09644 0.000505 0.000531 -0.001361 1.40667 4.43267 7.09316 0.004372 0.004312 0.002493 7.19395 15.76045 5.61696 -0.097395 -0.098424 0.007840 3.93163 15.04332 1.65580 0.003532 0.009215 0.005301 3.32092 4.41988 6.51593 0.005006 0.006955 0.000852 5.23466 4.39465 1.68762 0.000611 -0.001375 0.002199 5.83545 15.04990 1.13612 -0.002375 0.012879 0.009059 3.31783 4.39278 1.09749 0.003300 -0.000027 -0.001014 5.23716 4.42984 7.09438 0.005222 -0.000113 0.000366 3.35163 18.38756 7.06032 0.142871 -0.322885 -0.196702 3.44694 17.32149 6.97712 -0.159112 -0.208011 0.072427 6.11165 17.09375 7.78494 -0.139275 -0.047248 0.004567 2.79419 17.22633 4.26110 0.177607 -0.091052 0.093027 4.29548 17.20696 9.54306 0.041577 -0.010714 -0.089959 0.96097 16.91166 5.91525 -0.079152 0.050791 0.010412 3.48478 19.89435 6.92968 0.247043 0.175816 -0.364601 4.46095 19.40158 5.55406 -0.160147 0.427811 0.253097 ----------------------------------------------------------------------------------- total drift: 0.020699 0.023217 -0.034045 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2137775822 eV energy without entropy= -444.1824824448 energy(sigma->0) = -444.20334587 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.724 0.925 0.061 1.710 3 0.724 0.924 0.057 1.705 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.167 1.797 6 0.710 0.927 0.152 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.060 1.726 10 0.706 0.916 0.148 1.771 11 0.628 0.949 0.477 2.054 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.922 0.060 1.706 16 0.710 0.928 0.152 1.790 17 0.706 0.928 0.169 1.802 18 0.726 0.920 0.056 1.701 19 0.706 0.916 0.148 1.771 20 0.727 0.916 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.929 0.062 1.714 26 0.704 0.913 0.164 1.781 27 0.710 0.921 0.151 1.782 28 0.726 0.943 0.060 1.729 29 0.706 0.915 0.148 1.769 30 0.726 0.937 0.059 1.721 31 0.706 0.916 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.932 0.153 1.795 37 0.704 0.918 0.168 1.790 38 0.725 0.922 0.056 1.703 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.056 1.700 41 0.706 0.915 0.149 1.770 42 0.627 0.950 0.480 2.057 43 1.237 2.969 0.005 4.211 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.939 0.010 4.195 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.235 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 0.137 0.006 0.000 0.143 63 0.145 0.005 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.004 0.000 0.139 74 0.962 2.258 0.008 3.227 75 1.472 3.751 0.005 5.228 76 1.475 3.748 0.006 5.229 77 1.474 3.750 0.006 5.229 78 1.471 3.758 0.005 5.233 79 1.500 3.571 0.003 5.073 80 1.503 3.546 0.002 5.051 -------------------------------------------------- tot 61.82 110.35 5.00 177.17 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 790.376 User time (sec): 788.416 System time (sec): 1.960 Elapsed time (sec): 790.615 Maximum memory used (kb): 1604832. Average memory used (kb): N/A Minor page faults: 191148 Major page faults: 0 Voluntary context switches: 9623