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 23:11:03 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 2.37 18 2.38 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.851 0.459 0.065- 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 0.458 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 0.332 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 0.850 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 7 2.36 37 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 2.38 40 2.38 5 2.38 19 0.845 0.229 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 2.38 38 2.38 17 2.40 21 0.095 0.230 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 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 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 0.435- 43 1.65 6 2.36 27 2.37 38 2.38 27 0.606 0.538 0.309- 52 1.68 5 2.37 26 2.37 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 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 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 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 2.35 37 2.35 17 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.349 0.464 0.563- 23 2.37 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 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.354 0.593 0.523- 11 1.64 26 1.65 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 0.048- 62 1.01 36 1.68 48 0.126 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 0.528- 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 0.743- 42 1.63 37 1.64 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 0.026 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 0.938 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 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.438 0.726 0.650- 74 1.07 74 0.448 0.684 0.645- 73 1.07 11 1.68 42 1.68 75 0.798 0.675 0.718- 42 1.61 76 0.366 0.680 0.393- 11 1.60 77 0.560 0.679 0.880- 42 1.60 78 0.124 0.668 0.546- 11 1.62 79 0.456 0.786 0.638- 80 0.582 0.765 0.513- 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) 0.848474770 0.307267060 0.063057770 0.848810590 0.385269770 0.444893260 0.098458020 0.307121330 0.193187920 0.098554280 0.383360490 0.318143620 0.856083020 0.540961510 0.436939680 0.103462590 0.537481400 0.307495260 0.850625380 0.458939270 0.064580080 0.845255040 0.229357460 0.442144990 0.099511500 0.458440300 0.193067810 0.095152000 0.228616950 0.314038090 0.331540240 0.657393530 0.528699730 0.848994050 0.307742060 0.564644640 0.849503540 0.383930210 0.939052710 0.099094540 0.308380110 0.693853790 0.099415540 0.386575200 0.812267830 0.851081280 0.537833230 0.949196320 0.102288460 0.541676810 0.824799390 0.850002460 0.463942250 0.562923620 0.845205310 0.228541100 0.942563830 0.099070600 0.465311630 0.693447550 0.095333810 0.229500170 0.814760280 0.348331180 0.307068460 0.063036850 0.348862800 0.385398790 0.444448420 0.598315000 0.307256960 0.193233390 0.599144270 0.383667810 0.317905770 0.353925990 0.540071580 0.434560270 0.606348610 0.538347200 0.308846300 0.350682090 0.457967040 0.067296340 0.345194620 0.229334820 0.442010520 0.602041800 0.459024850 0.193425760 0.595198240 0.228680340 0.314068930 0.348665670 0.307818270 0.564200860 0.349174210 0.383681270 0.939357850 0.598617990 0.307913890 0.693436040 0.599239800 0.385778680 0.812495520 0.351059280 0.536525800 0.952423190 0.598764350 0.539541410 0.824355930 0.348903160 0.463812630 0.563328020 0.345171670 0.228464790 0.942667200 0.599435840 0.464076390 0.692666050 0.595104960 0.229275220 0.814738490 0.596927800 0.658930330 0.743191950 0.353951420 0.593134940 0.522508150 0.110791210 0.589766750 0.211881470 0.334254710 0.178036000 0.541116060 0.083973510 0.176909380 0.216066370 0.363044820 0.588794190 0.047693940 0.125628280 0.598671190 0.754100950 0.334107460 0.176902310 0.041024550 0.084310220 0.178596570 0.714563290 0.853844390 0.593303430 0.527558760 0.614386400 0.590176180 0.212124180 0.834100100 0.178086970 0.541325150 0.584258130 0.176998440 0.216003260 0.861774630 0.590076730 0.044891270 0.593606710 0.594395920 0.743487680 0.834137330 0.176962410 0.040919320 0.584238500 0.178295460 0.714758690 0.011128970 0.593396900 0.151330950 0.933298670 0.174772140 0.601507120 0.182866080 0.173351300 0.155857800 0.262310970 0.593890800 0.106460140 0.026302470 0.622216900 0.736240640 0.933034120 0.173441490 0.101158290 0.183617480 0.175037690 0.654530650 0.938143360 0.622406270 0.518000470 0.513155530 0.594079620 0.152900660 0.433430800 0.174539040 0.601234650 0.683132760 0.173513690 0.155732010 0.761537190 0.594294170 0.104762480 0.433015080 0.173441140 0.101266870 0.683500120 0.174906230 0.654623180 0.438004360 0.725509900 0.650413360 0.448193870 0.683508520 0.644560990 0.797520920 0.674822330 0.717961540 0.366402390 0.679732330 0.392994590 0.560282340 0.679289350 0.880440670 0.123923550 0.667767670 0.546148540 0.456201500 0.786112820 0.637659740 0.581605880 0.765018840 0.512991170 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) 0.84847477 0.30726706 0.06305777 0.84881059 0.38526977 0.44489326 0.09845802 0.30712133 0.19318792 0.09855428 0.38336049 0.31814362 0.85608302 0.54096151 0.43693968 0.10346259 0.53748140 0.30749526 0.85062538 0.45893927 0.06458008 0.84525504 0.22935746 0.44214499 0.09951150 0.45844030 0.19306781 0.09515200 0.22861695 0.31403809 0.33154024 0.65739353 0.52869973 0.84899405 0.30774206 0.56464464 0.84950354 0.38393021 0.93905271 0.09909454 0.30838011 0.69385379 0.09941554 0.38657520 0.81226783 0.85108128 0.53783323 0.94919632 0.10228846 0.54167681 0.82479939 0.85000246 0.46394225 0.56292362 0.84520531 0.22854110 0.94256383 0.09907060 0.46531163 0.69344755 0.09533381 0.22950017 0.81476028 0.34833118 0.30706846 0.06303685 0.34886280 0.38539879 0.44444842 0.59831500 0.30725696 0.19323339 0.59914427 0.38366781 0.31790577 0.35392599 0.54007158 0.43456027 0.60634861 0.53834720 0.30884630 0.35068209 0.45796704 0.06729634 0.34519462 0.22933482 0.44201052 0.60204180 0.45902485 0.19342576 0.59519824 0.22868034 0.31406893 0.34866567 0.30781827 0.56420086 0.34917421 0.38368127 0.93935785 0.59861799 0.30791389 0.69343604 0.59923980 0.38577868 0.81249552 0.35105928 0.53652580 0.95242319 0.59876435 0.53954141 0.82435593 0.34890316 0.46381263 0.56332802 0.34517167 0.22846479 0.94266720 0.59943584 0.46407639 0.69266605 0.59510496 0.22927522 0.81473849 0.59692780 0.65893033 0.74319195 0.35395142 0.59313494 0.52250815 0.11079121 0.58976675 0.21188147 0.33425471 0.17803600 0.54111606 0.08397351 0.17690938 0.21606637 0.36304482 0.58879419 0.04769394 0.12562828 0.59867119 0.75410095 0.33410746 0.17690231 0.04102455 0.08431022 0.17859657 0.71456329 0.85384439 0.59330343 0.52755876 0.61438640 0.59017618 0.21212418 0.83410010 0.17808697 0.54132515 0.58425813 0.17699844 0.21600326 0.86177463 0.59007673 0.04489127 0.59360671 0.59439592 0.74348768 0.83413733 0.17696241 0.04091932 0.58423850 0.17829546 0.71475869 0.01112897 0.59339690 0.15133095 0.93329867 0.17477214 0.60150712 0.18286608 0.17335130 0.15585780 0.26231097 0.59389080 0.10646014 0.02630247 0.62221690 0.73624064 0.93303412 0.17344149 0.10115829 0.18361748 0.17503769 0.65453065 0.93814336 0.62240627 0.51800047 0.51315553 0.59407962 0.15290066 0.43343080 0.17453904 0.60123465 0.68313276 0.17351369 0.15573201 0.76153719 0.59429417 0.10476248 0.43301508 0.17344114 0.10126687 0.68350012 0.17490623 0.65462318 0.43800436 0.72550990 0.65041336 0.44819387 0.68350852 0.64456099 0.79752092 0.67482233 0.71796154 0.36640239 0.67973233 0.39299459 0.56028234 0.67928935 0.88044067 0.12392355 0.66776767 0.54614854 0.45620150 0.78611282 0.63765974 0.58160588 0.76501884 0.51299117 position of ions in cartesian coordinates (Angst): 6.50194701 7.78190701 0.68337345 6.50452043 9.75741925 4.82142393 0.75449365 7.77821623 2.09362772 0.75523130 9.70906444 3.44780513 6.56024979 13.70049939 4.73522892 0.79284417 13.61236143 3.33240608 6.51842735 11.62318774 0.69987112 6.47727390 5.80875290 4.79164021 0.76256658 11.61055073 2.09232605 0.72915929 5.78999860 3.40331243 2.54062601 16.64928002 5.72965644 6.50592630 7.79393696 6.11920077 6.50983058 9.72349328 10.17675837 0.75937137 7.81009634 7.51947392 0.76183122 9.79048083 8.80275766 6.52192096 13.62127195 10.28668731 0.78384670 13.71861523 8.93856544 6.51365385 11.74989421 6.10054963 6.47689281 5.78807761 10.21480929 0.75918791 11.78457540 7.51507140 0.73055252 5.81236721 8.82976899 2.66929667 7.77687723 0.68314673 2.67337052 9.76068684 4.81660308 4.58494768 7.78165122 2.09412049 4.59130246 9.71684769 3.44522748 2.71217025 13.67796085 4.70944263 4.64651003 13.63428886 3.34704765 2.68731192 11.59856485 0.72930793 2.64526089 5.80817952 4.79018293 4.61350652 11.62535516 2.09620525 4.56106363 5.79160403 3.40364665 2.67185990 7.79586707 6.11439141 2.67575689 9.71718858 10.18006525 4.58726952 7.79828876 7.51494666 4.59203451 9.77030801 8.80522520 2.69020237 13.58815972 10.32165774 4.58839109 13.66453366 8.93375955 2.67367981 11.74661143 6.10493222 2.64508502 5.78614496 10.21592954 4.59353679 11.75329147 7.50660208 4.56034882 5.80667008 8.82953285 4.57431742 16.68820132 8.05416439 2.71236513 15.02185412 5.66255667 0.84900412 14.93655066 2.29621458 2.56142727 4.50897534 5.86421543 0.64349740 4.48044234 2.34156743 2.78204876 14.91191941 0.51687163 0.96270207 15.16206629 8.17238806 2.56029888 4.48026328 0.44459371 0.64607765 4.52317245 7.74390816 6.54309495 15.02612133 5.71729145 4.70810442 14.94691997 2.29884489 6.39179248 4.51026622 5.86648140 4.47722848 4.48269789 2.34088349 6.60386517 14.94440128 0.48649836 4.54886758 15.05378995 8.05736929 6.39207777 4.48178539 0.44345331 4.47707805 4.51554648 7.74602576 0.08528241 15.02848857 1.64001285 7.15196104 4.42631417 6.51868905 1.40132106 4.39032969 1.68907150 2.01011519 15.04099718 1.15373622 0.20155846 15.75838965 7.97883124 7.14993376 4.39261386 1.09627869 1.40707911 4.43303954 7.09331883 7.18908638 15.76318568 5.61370577 3.93236214 15.04577927 1.65702421 3.32142356 4.42041063 6.51573622 5.23491465 4.39444242 1.68770828 5.83573564 15.05121301 1.13533823 3.31823786 4.39260500 1.09745540 5.23772977 4.42971016 7.09432160 3.35647121 18.37440883 7.04869869 3.43455445 17.31067348 6.98527503 6.11148256 17.09068529 7.78073588 2.80777815 17.21503694 4.25898455 4.29349960 17.20381794 9.54156446 0.94963856 16.91201756 5.91875373 3.49591771 19.90925050 6.91048439 4.45690402 19.37502015 5.55941869 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 2358 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097959E+04 (-0.1159914E+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 = 22477.06843545 -Hartree energ DENC = -36660.77952624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71736052 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01012819 eigenvalues EBANDS = -528.14473398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.95901683 eV energy without entropy = 2097.94888864 energy(sigma->0) = 2097.95564077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2236670E+04 (-0.2145932E+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 = 22477.06843545 -Hartree energ DENC = -36660.77952624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71736052 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00431437 eigenvalues EBANDS = -2764.80863538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.71069839 eV energy without entropy = -138.71501276 energy(sigma->0) = -138.71213651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3249071E+03 (-0.3193192E+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 = 22477.06843545 -Hartree energ DENC = -36660.77952624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71736052 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03163958 eigenvalues EBANDS = -3089.67978572 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.61780268 eV energy without entropy = -463.58616311 energy(sigma->0) = -463.60725616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1307167E+02 (-0.1302814E+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 = 22477.06843545 -Hartree energ DENC = -36660.77952624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71736052 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02972165 eigenvalues EBANDS = -3102.75337207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.68947109 eV energy without entropy = -476.65974945 energy(sigma->0) = -476.67956388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4448828E+00 (-0.4446830E+00) number of electron 325.9999936 magnetization augmentation part 12.3292643 magnetization Broyden mixing: rms(total) = 0.43276E+01 rms(broyden)= 0.43246E+01 rms(prec ) = 0.45298E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -36660.77952624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.71736052 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02967603 eigenvalues EBANDS = -3103.19830048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.13435390 eV energy without entropy = -477.10467786 energy(sigma->0) = -477.12446189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2323876E+02 (-0.1487527E+02) number of electron 325.9999959 magnetization augmentation part 7.8860775 magnetization Broyden mixing: rms(total) = 0.41742E+01 rms(broyden)= 0.41721E+01 rms(prec ) = 0.45791E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5288 0.5288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37051.67846104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.86094763 PAW double counting = 19955.94975560 -19287.48010694 entropy T*S EENTRO = 0.01883361 eigenvalues EBANDS = -2709.51687104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.89559253 eV energy without entropy = -453.91442614 energy(sigma->0) = -453.90187040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3856113E+00 (-0.8311915E+01) number of electron 325.9999960 magnetization augmentation part 9.5994828 magnetization Broyden mixing: rms(total) = 0.21816E+01 rms(broyden)= 0.21786E+01 rms(prec ) = 0.23190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7591 1.1592 0.3590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37085.73083174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.39279423 PAW double counting = 23488.15339008 -22817.74982118 entropy T*S EENTRO = -0.02038829 eigenvalues EBANDS = -2675.50543399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.50998124 eV energy without entropy = -453.48959295 energy(sigma->0) = -453.50318515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6601077E+01 (-0.9855259E+00) number of electron 325.9999961 magnetization augmentation part 9.6463641 magnetization Broyden mixing: rms(total) = 0.13620E+01 rms(broyden)= 0.13619E+01 rms(prec ) = 0.14977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1093 0.4006 0.9471 1.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37134.06067313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.21286566 PAW double counting = 29033.78366423 -28364.32940862 entropy T*S EENTRO = -0.01560777 eigenvalues EBANDS = -2624.45005415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.90890412 eV energy without entropy = -446.89329636 energy(sigma->0) = -446.90370153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.3194991E+00 (-0.2476104E+01) number of electron 325.9999958 magnetization augmentation part 8.8366616 magnetization Broyden mixing: rms(total) = 0.11876E+01 rms(broyden)= 0.11776E+01 rms(prec ) = 0.12370E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 1.9580 0.9635 0.3855 0.2402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37160.88439003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52168565 PAW double counting = 34773.13716049 -34104.82851866 entropy T*S EENTRO = 0.05131742 eigenvalues EBANDS = -2603.17596777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.22840326 eV energy without entropy = -447.27972068 energy(sigma->0) = -447.24550907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8172359E+00 (-0.3213749E+00) number of electron 325.9999963 magnetization augmentation part 8.7955860 magnetization Broyden mixing: rms(total) = 0.10890E+01 rms(broyden)= 0.10884E+01 rms(prec ) = 0.11468E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8694 1.8709 0.9629 0.4013 0.5560 0.5560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37161.54692451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54347273 PAW double counting = 34865.06153445 -34196.49705931 entropy T*S EENTRO = 0.02692925 eigenvalues EBANDS = -2601.94942961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.41116734 eV energy without entropy = -446.43809659 energy(sigma->0) = -446.42014376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.9663613E+00 (-0.6659348E-01) number of electron 325.9999957 magnetization augmentation part 8.8630833 magnetization Broyden mixing: rms(total) = 0.89770E+00 rms(broyden)= 0.89739E+00 rms(prec ) = 0.95132E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 1.4507 1.4507 1.3785 0.8618 0.4042 0.4419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37160.83469270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.16467789 PAW double counting = 34400.58509351 -33731.60101343 entropy T*S EENTRO = 0.00449050 eigenvalues EBANDS = -2601.71367145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44480603 eV energy without entropy = -445.44929652 energy(sigma->0) = -445.44630286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.2163094E+00 (-0.1088130E+01) number of electron 325.9999961 magnetization augmentation part 9.6869876 magnetization Broyden mixing: rms(total) = 0.12062E+01 rms(broyden)= 0.11959E+01 rms(prec ) = 0.13239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 2.2597 0.8711 0.8711 0.9800 0.9800 0.3897 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37169.25546955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.32094790 PAW double counting = 33410.13769736 -32740.25543833 entropy T*S EENTRO = -0.01075247 eigenvalues EBANDS = -2593.54840999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.66111542 eV energy without entropy = -445.65036295 energy(sigma->0) = -445.65753127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1338425E+01 (-0.1363493E+00) number of electron 325.9999965 magnetization augmentation part 8.9662779 magnetization Broyden mixing: rms(total) = 0.53304E+00 rms(broyden)= 0.51599E+00 rms(prec ) = 0.56375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8868 2.3491 0.9944 0.9944 0.8201 0.8201 0.4116 0.4116 0.2933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37170.18845781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90736438 PAW double counting = 34669.25085058 -33999.73677428 entropy T*S EENTRO = 0.02046036 eigenvalues EBANDS = -2592.52644366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32269077 eV energy without entropy = -444.34315114 energy(sigma->0) = -444.32951090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1147018E+00 (-0.3193162E-01) number of electron 325.9999964 magnetization augmentation part 9.0783605 magnetization Broyden mixing: rms(total) = 0.20836E+00 rms(broyden)= 0.20819E+00 rms(prec ) = 0.22338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9108 2.3063 1.2337 1.2337 0.9460 0.6171 0.6171 0.4960 0.3737 0.3737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37173.75719975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91157490 PAW double counting = 34681.70505770 -34012.16763912 entropy T*S EENTRO = -0.02528119 eigenvalues EBANDS = -2588.82481119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20798900 eV energy without entropy = -444.18270782 energy(sigma->0) = -444.19956194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1207069E-01 (-0.5843460E-02) number of electron 325.9999963 magnetization augmentation part 9.1469239 magnetization Broyden mixing: rms(total) = 0.97449E-01 rms(broyden)= 0.96265E-01 rms(prec ) = 0.99190E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 2.4514 1.4229 1.4229 1.0832 1.0832 0.6823 0.6823 0.4826 0.3793 0.3621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37176.60425840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.91301388 PAW double counting = 34670.53802363 -34000.94745180 entropy T*S EENTRO = -0.02690188 eigenvalues EBANDS = -2586.01865339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19591831 eV energy without entropy = -444.16901643 energy(sigma->0) = -444.18695102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.3103785E-01 (-0.3676984E-02) number of electron 325.9999963 magnetization augmentation part 9.2114295 magnetization Broyden mixing: rms(total) = 0.13928E+00 rms(broyden)= 0.13804E+00 rms(prec ) = 0.15311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 2.4392 2.0778 1.2368 1.2368 0.9762 0.9762 0.6323 0.6323 0.4796 0.3819 0.3558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37182.19160689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10369798 PAW double counting = 34780.21646287 -34110.60602035 entropy T*S EENTRO = -0.05256428 eigenvalues EBANDS = -2580.64723514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22695616 eV energy without entropy = -444.17439188 energy(sigma->0) = -444.20943473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.3438477E-02 (-0.1084221E-02) number of electron 325.9999963 magnetization augmentation part 9.1614997 magnetization Broyden mixing: rms(total) = 0.45632E-01 rms(broyden)= 0.45044E-01 rms(prec ) = 0.48740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0290 2.3296 1.8642 1.5649 1.1533 1.1533 0.8897 0.8897 0.6424 0.6424 0.4796 0.3830 0.3553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37183.49038401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17212281 PAW double counting = 34807.30913372 -34137.70031458 entropy T*S EENTRO = -0.03593899 eigenvalues EBANDS = -2579.42844628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22351768 eV energy without entropy = -444.18757869 energy(sigma->0) = -444.21153802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.3263217E-02 (-0.3104894E-03) number of electron 325.9999963 magnetization augmentation part 9.1697891 magnetization Broyden mixing: rms(total) = 0.48680E-01 rms(broyden)= 0.48676E-01 rms(prec ) = 0.53667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 2.4389 2.0860 2.0860 1.2514 1.2514 0.9828 0.9828 0.6472 0.6472 0.7797 0.4781 0.3829 0.3552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37184.11554404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17980943 PAW double counting = 34811.55354726 -34141.94713904 entropy T*S EENTRO = -0.03824130 eigenvalues EBANDS = -2578.80952287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22678090 eV energy without entropy = -444.18853960 energy(sigma->0) = -444.21403380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4164494E-03 (-0.3761625E-03) number of electron 325.9999963 magnetization augmentation part 9.1480013 magnetization Broyden mixing: rms(total) = 0.13129E-01 rms(broyden)= 0.12215E-01 rms(prec ) = 0.13324E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 2.7280 2.0915 2.0915 1.2086 1.2086 1.0998 1.0998 0.6479 0.6479 0.7207 0.7207 0.4756 0.3830 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37185.58533327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23890874 PAW double counting = 34836.73641482 -34167.15063893 entropy T*S EENTRO = -0.02998433 eigenvalues EBANDS = -2577.38687405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22719735 eV energy without entropy = -444.19721302 energy(sigma->0) = -444.21720257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1649666E-02 (-0.8212299E-04) number of electron 325.9999963 magnetization augmentation part 9.1449063 magnetization Broyden mixing: rms(total) = 0.16347E-01 rms(broyden)= 0.16245E-01 rms(prec ) = 0.17908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 2.8154 1.8831 1.8831 1.2385 1.2385 1.1627 1.1627 0.9574 0.9574 0.6448 0.6448 0.6373 0.4778 0.3830 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37186.09724057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25903569 PAW double counting = 34849.83067597 -34180.25225291 entropy T*S EENTRO = -0.02862908 eigenvalues EBANDS = -2576.89074576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22884701 eV energy without entropy = -444.20021793 energy(sigma->0) = -444.21930399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5534778E-03 (-0.3740318E-04) number of electron 325.9999963 magnetization augmentation part 9.1552040 magnetization Broyden mixing: rms(total) = 0.10704E-01 rms(broyden)= 0.10508E-01 rms(prec ) = 0.11961E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1051 2.8369 2.0605 2.0605 1.2972 1.2972 1.1695 1.1695 0.9133 0.9133 0.6458 0.6458 0.7284 0.7284 0.4773 0.3830 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37186.54340751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26310710 PAW double counting = 34850.12319248 -34180.54721477 entropy T*S EENTRO = -0.03241809 eigenvalues EBANDS = -2576.44296936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22940049 eV energy without entropy = -444.19698240 energy(sigma->0) = -444.21859446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.7778275E-03 (-0.1182831E-04) number of electron 325.9999963 magnetization augmentation part 9.1487682 magnetization Broyden mixing: rms(total) = 0.57807E-02 rms(broyden)= 0.56804E-02 rms(prec ) = 0.66320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 3.5839 2.6059 2.6059 1.2257 1.2257 1.2883 1.2883 1.3302 0.6462 0.6462 0.8894 0.8894 0.7439 0.7439 0.4776 0.3829 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37186.88410311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27293101 PAW double counting = 34858.40068036 -34188.83228936 entropy T*S EENTRO = -0.03006312 eigenvalues EBANDS = -2576.10764376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23017832 eV energy without entropy = -444.20011520 energy(sigma->0) = -444.22015728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2322046E-02 (-0.5766291E-04) number of electron 325.9999963 magnetization augmentation part 9.1540396 magnetization Broyden mixing: rms(total) = 0.10264E-01 rms(broyden)= 0.10188E-01 rms(prec ) = 0.11313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1949 3.6326 2.7974 2.2389 1.5566 1.2363 1.2363 1.2433 1.2433 0.6460 0.6460 0.8712 0.8712 0.7653 0.7653 0.3551 0.3829 0.4778 0.5419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37188.28588011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29494955 PAW double counting = 34869.17465335 -34199.61996266 entropy T*S EENTRO = -0.03209983 eigenvalues EBANDS = -2574.71447032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23250037 eV energy without entropy = -444.20040054 energy(sigma->0) = -444.22180042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.6271948E-06 (-0.9821122E-05) number of electron 325.9999963 magnetization augmentation part 9.1540396 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22477.06843545 -Hartree energ DENC = -37188.33696331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29241990 PAW double counting = 34867.09399731 -34197.53867210 entropy T*S EENTRO = -0.03148587 eigenvalues EBANDS = -2574.66210658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23250099 eV energy without entropy = -444.20101512 energy(sigma->0) = -444.22200570 -------------------------------------------------------------------------------------------------------- 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 -89.6891 2 -89.7166 3 -89.6852 4 -89.6920 5 -89.8157 6 -89.8392 7 -89.5581 8 -90.0326 9 -89.5567 10 -90.0250 11 -90.4266 12 -89.6582 13 -89.6979 14 -89.6698 15 -89.7381 16 -89.8083 17 -89.7880 18 -89.6639 19 -90.0271 20 -89.6711 21 -90.0347 22 -89.6817 23 -89.7328 24 -89.6867 25 -89.6893 26 -89.9446 27 -89.8240 28 -89.5249 29 -90.0358 30 -89.5509 31 -90.0261 32 -89.6675 33 -89.6934 34 -89.6660 35 -89.7363 36 -89.7536 37 -89.9120 38 -89.6860 39 -90.0209 40 -89.6982 41 -90.0325 42 -90.3501 43 -76.5191 44 -76.6437 45 -76.8196 46 -76.8238 47 -76.5768 48 -76.3892 49 -76.8205 50 -76.8224 51 -76.3566 52 -76.5969 53 -76.8151 54 -76.8227 55 -76.6394 56 -76.4776 57 -76.8263 58 -76.8160 59 -39.8337 60 -40.1307 61 -40.1620 62 -39.8010 63 -40.1785 64 -40.1618 65 -40.1321 66 -40.1206 67 -39.7603 68 -40.1370 69 -40.1591 70 -39.8051 71 -40.1589 72 -40.1270 73 -37.9467 74 -68.0974 75 -80.6959 76 -80.4280 77 -80.4422 78 -80.9374 79 -79.3751 80 -78.9538 E-fermi : -0.7123 XC(G=0): -5.5696 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1963 2.00000 2 -25.0151 2.00000 3 -24.4886 2.00000 4 -24.4500 2.00000 5 -23.0630 2.00000 6 -21.5595 2.00000 7 -21.5161 2.00000 8 -21.4289 2.00000 9 -21.0289 2.00000 10 -21.0288 2.00000 11 -21.0259 2.00000 12 -21.0228 2.00000 13 -20.8446 2.00000 14 -20.8333 2.00000 15 -20.7083 2.00000 16 -20.6995 2.00000 17 -20.6040 2.00000 18 -20.5999 2.00000 19 -20.5902 2.00000 20 -20.5291 2.00000 21 -20.5138 2.00000 22 -20.2727 2.00000 23 -16.1439 2.00000 24 -12.2008 2.00000 25 -11.5229 2.00000 26 -11.2045 2.00000 27 -11.1258 2.00000 28 -10.7882 2.00000 29 -10.7800 2.00000 30 -10.5733 2.00000 31 -10.4741 2.00000 32 -10.2905 2.00000 33 -10.2532 2.00000 34 -10.1620 2.00000 35 -10.1444 2.00000 36 -10.0643 2.00000 37 -10.0457 2.00000 38 -9.9192 2.00000 39 -9.8974 2.00000 40 -9.8781 2.00000 41 -9.5762 2.00000 42 -9.5362 2.00000 43 -9.4789 2.00000 44 -9.4679 2.00000 45 -9.3376 2.00000 46 -9.2097 2.00000 47 -9.1388 2.00000 48 -9.0070 2.00000 49 -8.9194 2.00000 50 -8.7382 2.00000 51 -8.6916 2.00000 52 -8.5583 2.00000 53 -8.5162 2.00000 54 -8.3167 2.00000 55 -8.1961 2.00000 56 -8.0155 2.00000 57 -7.9495 2.00000 58 -7.8241 2.00000 59 -7.6583 2.00000 60 -7.6376 2.00000 61 -7.5273 2.00000 62 -7.4835 2.00000 63 -7.4260 2.00000 64 -7.4216 2.00000 65 -7.0083 2.00000 66 -6.9689 2.00000 67 -6.9342 2.00000 68 -6.9037 2.00000 69 -6.8409 2.00000 70 -6.8025 2.00000 71 -6.7473 2.00000 72 -6.7313 2.00000 73 -6.6593 2.00000 74 -6.6342 2.00000 75 -6.5862 2.00000 76 -6.5045 2.00000 77 -6.3743 2.00000 78 -6.2341 2.00000 79 -6.1619 2.00000 80 -6.0932 2.00000 81 -5.8957 2.00000 82 -5.7518 2.00000 83 -5.6794 2.00000 84 -5.6548 2.00000 85 -5.5773 2.00000 86 -5.5543 2.00000 87 -5.5391 2.00000 88 -5.5273 2.00000 89 -5.4834 2.00000 90 -5.4154 2.00000 91 -5.4116 2.00000 92 -5.2358 2.00000 93 -5.2244 2.00000 94 -5.0904 2.00000 95 -5.0269 2.00000 96 -4.9337 2.00000 97 -4.8655 2.00000 98 -4.8493 2.00000 99 -4.8447 2.00000 100 -4.8392 2.00000 101 -4.7390 2.00000 102 -4.6757 2.00000 103 -4.6321 2.00000 104 -4.5903 2.00000 105 -4.5560 2.00000 106 -4.5390 2.00000 107 -4.4900 2.00000 108 -4.4763 2.00000 109 -4.4425 2.00000 110 -4.4093 2.00000 111 -4.3938 2.00000 112 -4.3545 2.00000 113 -4.2953 2.00000 114 -4.2740 2.00000 115 -4.2572 2.00000 116 -4.2218 2.00000 117 -4.1020 2.00000 118 -4.0510 2.00000 119 -3.9716 2.00000 120 -3.9680 2.00000 121 -3.9285 2.00000 122 -3.9204 2.00000 123 -3.8436 2.00000 124 -3.6143 2.00000 125 -3.5847 2.00000 126 -3.5651 2.00000 127 -3.5483 2.00000 128 -3.5181 2.00000 129 -3.4600 2.00000 130 -3.3887 2.00000 131 -3.3624 2.00000 132 -3.3316 2.00000 133 -3.3187 2.00000 134 -3.2951 2.00000 135 -3.2473 2.00000 136 -3.0340 2.00000 137 -2.9946 2.00000 138 -2.4994 2.00000 139 -2.4740 2.00000 140 -2.4046 2.00000 141 -2.3331 2.00000 142 -2.2952 2.00000 143 -2.1722 2.00000 144 -2.1707 2.00000 145 -2.1599 2.00000 146 -2.1305 2.00000 147 -2.0883 2.00000 148 -2.0859 2.00000 149 -2.0589 2.00000 150 -2.0096 2.00000 151 -1.9712 2.00000 152 -1.9519 2.00000 153 -1.9133 2.00000 154 -1.8063 2.00000 155 -1.7876 2.00000 156 -1.7141 2.00000 157 -1.6416 2.00000 158 -1.5920 2.00000 159 -1.4909 2.00000 160 -1.2916 2.00033 161 -1.0384 2.04333 162 -0.8150 1.75486 163 -0.6600 0.57402 164 -0.4987 -0.06163 165 0.4664 -0.00000 166 0.7879 -0.00000 167 0.7924 -0.00000 168 0.8611 -0.00000 169 0.8632 -0.00000 170 0.8697 -0.00000 171 1.0420 -0.00000 172 1.0673 -0.00000 173 1.1031 -0.00000 174 1.1557 -0.00000 175 1.2117 -0.00000 176 1.3650 -0.00000 177 1.3798 -0.00000 178 1.5264 -0.00000 179 1.7126 -0.00000 180 1.7359 -0.00000 181 1.8567 -0.00000 182 1.8587 -0.00000 183 2.2203 -0.00000 184 2.2349 -0.00000 185 2.3019 -0.00000 186 2.3797 -0.00000 187 2.3867 -0.00000 188 2.4328 -0.00000 189 2.5552 -0.00000 190 2.5984 -0.00000 191 2.6202 -0.00000 192 2.6413 -0.00000 193 2.6686 -0.00000 194 2.7042 -0.00000 195 2.7092 -0.00000 196 2.9671 -0.00000 197 2.9727 -0.00000 198 3.0427 -0.00000 199 3.1405 -0.00000 200 3.3038 -0.00000 201 3.3316 -0.00000 202 3.3382 -0.00000 203 3.3612 -0.00000 204 3.3648 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1950 2.00000 2 -25.0153 2.00000 3 -24.4880 2.00000 4 -24.4494 2.00000 5 -23.0627 2.00000 6 -21.4027 2.00000 7 -21.4007 2.00000 8 -21.3695 2.00000 9 -21.3674 2.00000 10 -21.2724 2.00000 11 -21.2363 2.00000 12 -20.7104 2.00000 13 -20.7089 2.00000 14 -20.7070 2.00000 15 -20.6841 2.00000 16 -20.6703 2.00000 17 -20.6682 2.00000 18 -20.6439 2.00000 19 -20.5787 2.00000 20 -20.5160 2.00000 21 -20.4496 2.00000 22 -20.4128 2.00000 23 -16.1433 2.00000 24 -11.6734 2.00000 25 -11.6668 2.00000 26 -11.0579 2.00000 27 -11.0309 2.00000 28 -10.8290 2.00000 29 -10.7808 2.00000 30 -10.6697 2.00000 31 -10.6572 2.00000 32 -10.5956 2.00000 33 -10.4719 2.00000 34 -10.4095 2.00000 35 -10.3528 2.00000 36 -10.2020 2.00000 37 -10.1445 2.00000 38 -10.1275 2.00000 39 -10.0829 2.00000 40 -9.6232 2.00000 41 -9.5908 2.00000 42 -9.5223 2.00000 43 -9.4503 2.00000 44 -9.4037 2.00000 45 -9.3209 2.00000 46 -9.2423 2.00000 47 -9.2383 2.00000 48 -9.1916 2.00000 49 -9.1488 2.00000 50 -8.5770 2.00000 51 -8.5271 2.00000 52 -8.4969 2.00000 53 -8.2987 2.00000 54 -8.2954 2.00000 55 -8.2119 2.00000 56 -8.1264 2.00000 57 -7.9191 2.00000 58 -7.8616 2.00000 59 -7.6412 2.00000 60 -7.3909 2.00000 61 -7.3809 2.00000 62 -7.3327 2.00000 63 -7.3162 2.00000 64 -7.2171 2.00000 65 -7.1952 2.00000 66 -7.0327 2.00000 67 -6.9012 2.00000 68 -6.8275 2.00000 69 -6.7461 2.00000 70 -6.7000 2.00000 71 -6.5621 2.00000 72 -6.4820 2.00000 73 -6.4741 2.00000 74 -6.3625 2.00000 75 -6.2159 2.00000 76 -5.9642 2.00000 77 -5.8834 2.00000 78 -5.8471 2.00000 79 -5.7999 2.00000 80 -5.7517 2.00000 81 -5.7386 2.00000 82 -5.6912 2.00000 83 -5.6543 2.00000 84 -5.5755 2.00000 85 -5.5312 2.00000 86 -5.5091 2.00000 87 -5.4691 2.00000 88 -5.3905 2.00000 89 -5.3051 2.00000 90 -5.2869 2.00000 91 -5.2483 2.00000 92 -5.2228 2.00000 93 -5.1959 2.00000 94 -5.1653 2.00000 95 -5.1133 2.00000 96 -5.0429 2.00000 97 -5.0076 2.00000 98 -4.8655 2.00000 99 -4.8608 2.00000 100 -4.8359 2.00000 101 -4.8142 2.00000 102 -4.7918 2.00000 103 -4.7633 2.00000 104 -4.7421 2.00000 105 -4.7070 2.00000 106 -4.6905 2.00000 107 -4.5545 2.00000 108 -4.5349 2.00000 109 -4.5084 2.00000 110 -4.4241 2.00000 111 -4.4200 2.00000 112 -4.3672 2.00000 113 -4.3373 2.00000 114 -4.3189 2.00000 115 -4.2218 2.00000 116 -4.1893 2.00000 117 -4.1546 2.00000 118 -4.1282 2.00000 119 -4.0682 2.00000 120 -4.0374 2.00000 121 -3.9287 2.00000 122 -3.9025 2.00000 123 -3.8163 2.00000 124 -3.7939 2.00000 125 -3.7473 2.00000 126 -3.6970 2.00000 127 -3.6758 2.00000 128 -3.6599 2.00000 129 -3.5323 2.00000 130 -3.5210 2.00000 131 -3.4889 2.00000 132 -3.3595 2.00000 133 -3.2805 2.00000 134 -3.2411 2.00000 135 -3.1924 2.00000 136 -3.1751 2.00000 137 -3.0992 2.00000 138 -3.0948 2.00000 139 -2.9422 2.00000 140 -2.9239 2.00000 141 -2.9149 2.00000 142 -2.8688 2.00000 143 -2.7470 2.00000 144 -2.7146 2.00000 145 -2.5370 2.00000 146 -2.4666 2.00000 147 -2.3249 2.00000 148 -2.1764 2.00000 149 -2.1719 2.00000 150 -2.0602 2.00000 151 -2.0586 2.00000 152 -2.0113 2.00000 153 -2.0044 2.00000 154 -1.9492 2.00000 155 -1.8841 2.00000 156 -1.8808 2.00000 157 -1.7822 2.00000 158 -1.7699 2.00000 159 -1.7421 2.00000 160 -1.6882 2.00000 161 -1.6523 2.00000 162 -1.5526 2.00000 163 -1.5223 2.00000 164 -0.6593 0.56856 165 0.5314 -0.00000 166 0.5423 -0.00000 167 1.0048 -0.00000 168 1.0072 -0.00000 169 1.7046 -0.00000 170 1.7263 -0.00000 171 1.7690 -0.00000 172 1.7728 -0.00000 173 1.7903 -0.00000 174 1.8104 -0.00000 175 1.9440 -0.00000 176 1.9547 -0.00000 177 2.1462 -0.00000 178 2.1558 -0.00000 179 2.3544 -0.00000 180 2.3591 -0.00000 181 2.4106 -0.00000 182 2.4237 -0.00000 183 2.5231 -0.00000 184 2.5313 -0.00000 185 2.5395 -0.00000 186 2.5505 -0.00000 187 2.5679 -0.00000 188 2.5796 -0.00000 189 2.7579 -0.00000 190 2.7645 -0.00000 191 2.7953 -0.00000 192 2.8058 -0.00000 193 2.9600 -0.00000 194 2.9955 -0.00000 195 3.4917 -0.00000 196 3.4997 -0.00000 197 3.5741 -0.00000 198 3.5826 -0.00000 199 3.6527 -0.00000 200 3.6577 -0.00000 201 3.6765 -0.00000 202 3.6801 -0.00000 203 3.7762 -0.00000 204 3.7993 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1956 2.00000 2 -25.0146 2.00000 3 -24.4883 2.00000 4 -24.4497 2.00000 5 -23.0627 2.00000 6 -21.5430 2.00000 7 -21.5335 2.00000 8 -21.4285 2.00000 9 -21.0285 2.00000 10 -21.0282 2.00000 11 -21.0264 2.00000 12 -21.0230 2.00000 13 -20.8446 2.00000 14 -20.8332 2.00000 15 -20.7080 2.00000 16 -20.7037 2.00000 17 -20.6032 2.00000 18 -20.5986 2.00000 19 -20.5682 2.00000 20 -20.5493 2.00000 21 -20.5083 2.00000 22 -20.2749 2.00000 23 -16.1438 2.00000 24 -11.9512 2.00000 25 -11.9215 2.00000 26 -11.3102 2.00000 27 -11.2741 2.00000 28 -10.6825 2.00000 29 -10.6259 2.00000 30 -10.3284 2.00000 31 -10.2295 2.00000 32 -10.1760 2.00000 33 -10.1739 2.00000 34 -10.1100 2.00000 35 -10.0484 2.00000 36 -10.0053 2.00000 37 -9.9917 2.00000 38 -9.9695 2.00000 39 -9.9271 2.00000 40 -9.9080 2.00000 41 -9.8892 2.00000 42 -9.5962 2.00000 43 -9.5565 2.00000 44 -9.4997 2.00000 45 -9.4898 2.00000 46 -9.2029 2.00000 47 -9.1797 2.00000 48 -9.1363 2.00000 49 -9.0887 2.00000 50 -8.7152 2.00000 51 -8.6376 2.00000 52 -8.6187 2.00000 53 -8.5939 2.00000 54 -8.2190 2.00000 55 -8.1282 2.00000 56 -8.1120 2.00000 57 -8.1064 2.00000 58 -7.9545 2.00000 59 -7.7348 2.00000 60 -7.5715 2.00000 61 -7.5578 2.00000 62 -7.4114 2.00000 63 -7.3065 2.00000 64 -6.9982 2.00000 65 -6.9327 2.00000 66 -6.8970 2.00000 67 -6.8279 2.00000 68 -6.7950 2.00000 69 -6.7389 2.00000 70 -6.7080 2.00000 71 -6.6895 2.00000 72 -6.6864 2.00000 73 -6.6704 2.00000 74 -6.6355 2.00000 75 -6.5938 2.00000 76 -6.4615 2.00000 77 -6.4318 2.00000 78 -6.2679 2.00000 79 -6.1908 2.00000 80 -6.0667 2.00000 81 -5.9920 2.00000 82 -5.9034 2.00000 83 -5.7819 2.00000 84 -5.7028 2.00000 85 -5.5386 2.00000 86 -5.5271 2.00000 87 -5.4801 2.00000 88 -5.4653 2.00000 89 -5.4272 2.00000 90 -5.3030 2.00000 91 -5.2750 2.00000 92 -5.2714 2.00000 93 -5.2674 2.00000 94 -5.2569 2.00000 95 -5.2232 2.00000 96 -5.1860 2.00000 97 -5.1032 2.00000 98 -4.9737 2.00000 99 -4.9530 2.00000 100 -4.8725 2.00000 101 -4.7943 2.00000 102 -4.7564 2.00000 103 -4.6719 2.00000 104 -4.6457 2.00000 105 -4.6314 2.00000 106 -4.6138 2.00000 107 -4.5084 2.00000 108 -4.4993 2.00000 109 -4.4480 2.00000 110 -4.4290 2.00000 111 -4.3791 2.00000 112 -4.3292 2.00000 113 -4.3115 2.00000 114 -4.2881 2.00000 115 -4.1940 2.00000 116 -4.1665 2.00000 117 -4.1462 2.00000 118 -4.1218 2.00000 119 -4.0727 2.00000 120 -4.0372 2.00000 121 -3.8377 2.00000 122 -3.7798 2.00000 123 -3.5237 2.00000 124 -3.4872 2.00000 125 -3.4629 2.00000 126 -3.4366 2.00000 127 -3.4171 2.00000 128 -3.3342 2.00000 129 -3.2929 2.00000 130 -3.2757 2.00000 131 -3.2714 2.00000 132 -3.2619 2.00000 133 -3.2428 2.00000 134 -3.2092 2.00000 135 -2.9979 2.00000 136 -2.9830 2.00000 137 -2.8158 2.00000 138 -2.7873 2.00000 139 -2.6663 2.00000 140 -2.6091 2.00000 141 -2.5443 2.00000 142 -2.5396 2.00000 143 -2.5000 2.00000 144 -2.4735 2.00000 145 -2.3191 2.00000 146 -2.1209 2.00000 147 -2.0736 2.00000 148 -2.0392 2.00000 149 -2.0270 2.00000 150 -1.9510 2.00000 151 -1.9307 2.00000 152 -1.9033 2.00000 153 -1.8204 2.00000 154 -1.8173 2.00000 155 -1.7032 2.00000 156 -1.5047 2.00000 157 -1.4910 2.00000 158 -1.4337 2.00000 159 -1.4191 2.00001 160 -1.0970 2.02033 161 -1.0827 2.02504 162 -0.9114 2.04930 163 -0.8439 1.88862 164 -0.6591 0.56691 165 0.5111 -0.00000 166 0.5662 -0.00000 167 1.1136 -0.00000 168 1.1245 -0.00000 169 1.1451 -0.00000 170 1.1542 -0.00000 171 1.2195 -0.00000 172 1.2348 -0.00000 173 1.2461 -0.00000 174 1.2559 -0.00000 175 1.2751 -0.00000 176 1.2850 -0.00000 177 1.3242 -0.00000 178 1.3678 -0.00000 179 1.6638 -0.00000 180 1.6791 -0.00000 181 1.8124 -0.00000 182 1.8622 -0.00000 183 1.9131 -0.00000 184 1.9692 -0.00000 185 2.0031 -0.00000 186 2.0315 -0.00000 187 2.1338 -0.00000 188 2.1538 -0.00000 189 2.2528 -0.00000 190 2.2692 -0.00000 191 2.5136 -0.00000 192 2.6213 -0.00000 193 2.6335 -0.00000 194 2.6430 -0.00000 195 2.6793 -0.00000 196 2.7102 -0.00000 197 2.7648 -0.00000 198 2.8049 -0.00000 199 3.0448 -0.00000 200 3.1250 -0.00000 201 3.2362 -0.00000 202 3.3070 -0.00000 203 3.3213 -0.00000 204 3.3318 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.1952 2.00000 2 -25.0157 2.00000 3 -24.4883 2.00000 4 -24.4493 2.00000 5 -23.0629 2.00000 6 -21.3901 2.00000 7 -21.3875 2.00000 8 -21.3842 2.00000 9 -21.3814 2.00000 10 -21.2726 2.00000 11 -21.2365 2.00000 12 -20.7073 2.00000 13 -20.6970 2.00000 14 -20.6951 2.00000 15 -20.6883 2.00000 16 -20.6832 2.00000 17 -20.6802 2.00000 18 -20.6474 2.00000 19 -20.5723 2.00000 20 -20.5091 2.00000 21 -20.4518 2.00000 22 -20.4166 2.00000 23 -16.1434 2.00000 24 -11.4429 2.00000 25 -11.4360 2.00000 26 -11.4204 2.00000 27 -11.4040 2.00000 28 -10.8937 2.00000 29 -10.8876 2.00000 30 -10.8496 2.00000 31 -10.8284 2.00000 32 -10.4289 2.00000 33 -10.3396 2.00000 34 -10.2658 2.00000 35 -10.2611 2.00000 36 -9.9749 2.00000 37 -9.7505 2.00000 38 -9.7106 2.00000 39 -9.6922 2.00000 40 -9.6838 2.00000 41 -9.6803 2.00000 42 -9.6506 2.00000 43 -9.6406 2.00000 44 -9.3809 2.00000 45 -9.3575 2.00000 46 -9.2823 2.00000 47 -9.2673 2.00000 48 -9.2420 2.00000 49 -9.2093 2.00000 50 -9.1165 2.00000 51 -9.0757 2.00000 52 -8.5513 2.00000 53 -8.1406 2.00000 54 -8.0694 2.00000 55 -8.0661 2.00000 56 -8.0596 2.00000 57 -8.0463 2.00000 58 -8.0026 2.00000 59 -7.7838 2.00000 60 -7.6713 2.00000 61 -7.4291 2.00000 62 -7.0731 2.00000 63 -6.9682 2.00000 64 -6.9109 2.00000 65 -6.8619 2.00000 66 -6.8459 2.00000 67 -6.8149 2.00000 68 -6.7732 2.00000 69 -6.7310 2.00000 70 -6.6842 2.00000 71 -6.6269 2.00000 72 -6.6221 2.00000 73 -6.5664 2.00000 74 -6.3654 2.00000 75 -6.3144 2.00000 76 -6.3031 2.00000 77 -6.2343 2.00000 78 -5.9579 2.00000 79 -5.8741 2.00000 80 -5.8434 2.00000 81 -5.7673 2.00000 82 -5.6469 2.00000 83 -5.6091 2.00000 84 -5.5559 2.00000 85 -5.5040 2.00000 86 -5.4912 2.00000 87 -5.4833 2.00000 88 -5.3846 2.00000 89 -5.3602 2.00000 90 -5.3196 2.00000 91 -5.2433 2.00000 92 -5.1708 2.00000 93 -5.1101 2.00000 94 -5.0714 2.00000 95 -5.0370 2.00000 96 -5.0202 2.00000 97 -4.9826 2.00000 98 -4.9747 2.00000 99 -4.9467 2.00000 100 -4.9308 2.00000 101 -4.8786 2.00000 102 -4.8259 2.00000 103 -4.7370 2.00000 104 -4.7203 2.00000 105 -4.6997 2.00000 106 -4.6186 2.00000 107 -4.5757 2.00000 108 -4.5182 2.00000 109 -4.4428 2.00000 110 -4.3009 2.00000 111 -4.1874 2.00000 112 -4.1840 2.00000 113 -4.1790 2.00000 114 -4.1727 2.00000 115 -4.1126 2.00000 116 -4.0406 2.00000 117 -3.9986 2.00000 118 -3.9585 2.00000 119 -3.9225 2.00000 120 -3.9124 2.00000 121 -3.8875 2.00000 122 -3.8639 2.00000 123 -3.8526 2.00000 124 -3.8299 2.00000 125 -3.8034 2.00000 126 -3.7939 2.00000 127 -3.7081 2.00000 128 -3.6937 2.00000 129 -3.6426 2.00000 130 -3.6032 2.00000 131 -3.5226 2.00000 132 -3.4847 2.00000 133 -3.4769 2.00000 134 -3.4177 2.00000 135 -3.3763 2.00000 136 -3.3082 2.00000 137 -3.1537 2.00000 138 -3.1080 2.00000 139 -3.0823 2.00000 140 -3.0738 2.00000 141 -2.7879 2.00000 142 -2.7819 2.00000 143 -2.7248 2.00000 144 -2.7126 2.00000 145 -2.3889 2.00000 146 -2.3582 2.00000 147 -2.3368 2.00000 148 -2.2988 2.00000 149 -2.2713 2.00000 150 -2.2597 2.00000 151 -2.2492 2.00000 152 -2.2204 2.00000 153 -2.2175 2.00000 154 -1.9498 2.00000 155 -1.8073 2.00000 156 -1.7486 2.00000 157 -1.7142 2.00000 158 -1.6861 2.00000 159 -1.6545 2.00000 160 -1.5897 2.00000 161 -1.5566 2.00000 162 -1.5517 2.00000 163 -1.5147 2.00000 164 -0.6596 0.57030 165 1.3024 -0.00000 166 1.3057 -0.00000 167 1.3143 -0.00000 168 1.3168 -0.00000 169 1.3970 -0.00000 170 1.4108 -0.00000 171 1.4274 -0.00000 172 1.4364 -0.00000 173 1.4841 -0.00000 174 1.4930 -0.00000 175 1.5398 -0.00000 176 1.5426 -0.00000 177 1.9256 -0.00000 178 1.9353 -0.00000 179 1.9456 -0.00000 180 1.9534 -0.00000 181 2.2904 -0.00000 182 2.2944 -0.00000 183 2.3097 -0.00000 184 2.3204 -0.00000 185 2.8225 -0.00000 186 2.8278 -0.00000 187 2.8569 -0.00000 188 2.8728 -0.00000 189 2.9257 -0.00000 190 2.9433 -0.00000 191 2.9964 -0.00000 192 3.0497 -0.00000 193 3.2938 -0.00000 194 3.3006 -0.00000 195 3.3032 -0.00000 196 3.3097 -0.00000 197 3.4683 -0.00000 198 3.4918 -0.00000 199 3.5007 -0.00000 200 3.5291 -0.00000 201 3.9136 -0.00000 202 3.9249 -0.00000 203 3.9516 -0.00000 204 3.9576 -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 19.174 26.756 0.001 0.001 0.000 0.003 0.002 0.000 26.756 37.340 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.293 -0.000 -0.000 8.004 -0.001 -0.000 0.001 0.002 -0.000 4.293 -0.000 -0.001 8.004 -0.000 0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.005 0.003 0.004 8.004 -0.001 -0.000 14.936 -0.001 -0.000 0.002 0.003 -0.001 8.004 -0.000 -0.001 14.936 -0.000 0.000 0.000 -0.000 -0.000 8.005 -0.000 -0.000 14.936 total augmentation occupancy for first ion, spin component: 1 5.508 -2.051 -0.003 0.022 0.000 0.004 -0.006 0.000 -2.051 0.877 -0.015 -0.029 -0.000 0.001 0.006 -0.000 -0.003 -0.015 2.973 0.004 0.008 -0.664 0.003 -0.003 0.022 -0.029 0.004 2.885 0.006 0.003 -0.645 -0.002 0.000 -0.000 0.008 0.006 2.853 -0.003 -0.002 -0.632 0.004 0.001 -0.664 0.003 -0.003 0.157 -0.002 0.001 -0.006 0.006 0.003 -0.645 -0.002 -0.002 0.152 0.000 0.000 -0.000 -0.003 -0.002 -0.632 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 28426.72240-33895.35443 27945.63499 131.93663 -128.34310 -103.06794 Hartree 32864.76551-27612.55817 31934.49904 115.25293 -131.64242 -69.41077 E(xc) -1327.79420 -1329.26276 -1327.25995 0.14566 -0.04560 -0.15228 Local -65544.88992 57233.43912-64105.70164 -263.72191 268.10858 154.78109 n-local 894.59318 908.27064 910.15072 -3.54569 3.09918 1.29016 augment -24.73843 -18.41063 -26.40293 1.93919 -1.81867 4.18577 Kinetic 4562.47080 4551.75001 4504.67595 18.23095 -10.67284 11.26425 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.3140189 -17.5695660 -19.8471652 0.2377494 -1.3148680 -1.1097289 in kB -3.2862350 -13.3837433 -15.1187209 0.1811073 -1.0016101 -0.8453440 external PRESSURE = -10.5962330 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 ----------------------------------------------------------------------------------------------- -.167E+00 0.141E+03 0.270E+01 0.151E+00 -.142E+03 -.313E+01 0.110E-01 0.533E+00 0.442E+00 0.712E-04 0.847E-02 0.210E-02 0.789E-01 0.826E+02 -.207E+01 -.898E-01 -.828E+02 0.177E+01 0.267E-02 0.217E+00 0.306E+00 -.844E-05 -.740E-02 -.570E-03 -.134E+00 0.141E+03 -.231E+01 0.104E+00 -.142E+03 0.277E+01 0.256E-01 0.522E+00 -.472E+00 0.119E-04 0.863E-02 -.254E-02 0.388E+00 0.878E+02 -.921E+00 -.415E+00 -.873E+02 0.843E+00 0.166E-01 -.489E+00 0.729E-01 -.977E-05 -.723E-02 0.247E-02 0.370E+01 -.331E+02 0.561E+02 -.284E+01 0.337E+02 -.577E+02 -.890E+00 -.667E+00 0.150E+01 0.447E-03 -.395E-01 -.279E-03 0.101E+02 -.400E+02 -.329E+02 -.103E+02 0.390E+02 0.346E+02 0.216E+00 0.101E+01 -.171E+01 -.167E-03 -.360E-01 -.319E-02 -.874E+00 0.276E+02 0.637E+00 0.872E+00 -.269E+02 -.136E+01 -.835E-02 -.716E+00 0.728E+00 0.404E-04 -.266E-01 0.374E-02 -.285E+01 0.209E+03 0.517E+02 0.286E+01 -.208E+03 -.532E+02 -.883E-02 -.108E+01 0.152E+01 -.365E-04 0.149E-01 -.357E-03 0.185E+01 0.280E+02 -.121E+01 -.172E+01 -.273E+02 0.189E+01 -.106E+00 -.631E+00 -.658E+00 0.251E-03 -.261E-01 -.392E-02 -.285E+01 0.211E+03 -.500E+02 0.285E+01 -.209E+03 0.515E+02 -.275E-02 -.134E+01 -.150E+01 -.932E-04 0.139E-01 -.568E-03 -.134E+02 -.344E+03 0.152E+02 0.168E+02 0.344E+03 -.132E+02 -.338E+01 -.304E+00 -.211E+01 -.112E-01 -.523E-01 -.320E-02 -.366E+00 0.141E+03 0.302E+01 0.341E+00 -.141E+03 -.335E+01 0.235E-01 0.201E+00 0.318E+00 0.688E-05 0.953E-02 0.299E-02 -.252E+00 0.875E+02 0.816E+00 0.275E+00 -.871E+02 -.762E+00 -.289E-01 -.499E+00 -.455E-01 0.643E-04 -.731E-02 -.273E-02 -.200E+00 0.140E+03 -.368E+01 0.171E+00 -.140E+03 0.392E+01 0.213E-01 0.303E+00 -.250E+00 -.128E-03 0.923E-02 -.255E-02 0.190E+00 0.814E+02 0.245E+01 -.214E+00 -.816E+02 -.210E+01 0.297E-01 0.215E+00 -.346E+00 -.616E-04 -.763E-02 0.742E-03 -.486E+01 -.409E+02 0.346E+02 0.480E+01 0.399E+02 -.364E+02 0.832E-01 0.967E+00 0.176E+01 0.936E-03 -.355E-01 0.311E-02 0.118E+02 -.241E+02 -.434E+02 -.120E+02 0.251E+02 0.456E+02 0.178E+00 -.128E+01 -.206E+01 -.759E-03 -.389E-01 0.765E-03 0.282E-01 0.252E+02 0.155E+01 0.131E+00 -.244E+02 -.197E+01 -.159E+00 -.793E+00 0.424E+00 -.307E-04 -.293E-01 0.623E-02 -.289E+01 0.211E+03 0.503E+02 0.289E+01 -.210E+03 -.518E+02 -.139E-02 -.133E+01 0.154E+01 -.949E-04 0.129E-01 0.512E-04 0.189E+01 0.225E+02 -.217E+01 -.198E+01 -.218E+02 0.255E+01 0.879E-01 -.633E+00 -.341E+00 -.110E-03 -.301E-01 -.600E-02 -.276E+01 0.209E+03 -.520E+02 0.278E+01 -.208E+03 0.536E+02 -.226E-01 -.109E+01 -.159E+01 -.458E-04 0.136E-01 0.744E-03 -.207E+00 0.142E+03 0.258E+01 0.194E+00 -.142E+03 -.306E+01 0.207E-01 0.505E+00 0.491E+00 -.403E-04 0.847E-02 0.214E-02 -.637E-01 0.832E+02 -.188E+01 0.560E-01 -.835E+02 0.159E+01 0.166E-01 0.228E+00 0.282E+00 -.329E-04 -.730E-02 -.620E-03 -.355E+00 0.141E+03 -.240E+01 0.324E+00 -.142E+03 0.286E+01 0.368E-01 0.526E+00 -.469E+00 -.153E-04 0.855E-02 -.255E-02 -.170E+00 0.874E+02 -.799E+00 0.233E+00 -.869E+02 0.720E+00 -.483E-01 -.494E+00 0.722E-01 0.532E-04 -.716E-02 0.249E-02 -.333E+01 -.609E+01 0.551E+02 0.349E+01 0.564E+01 -.574E+02 -.141E+00 0.463E+00 0.234E+01 -.579E-03 -.406E-01 -.931E-03 -.693E+01 -.442E+02 -.382E+02 0.682E+01 0.433E+02 0.399E+02 0.826E-01 0.948E+00 -.162E+01 0.425E-03 -.367E-01 -.337E-02 0.718E+00 0.312E+02 -.875E-01 -.748E+00 -.302E+02 -.845E+00 0.439E-01 -.949E+00 0.892E+00 -.215E-03 -.265E-01 0.383E-02 -.279E+01 0.209E+03 0.515E+02 0.280E+01 -.208E+03 -.531E+02 -.235E-02 -.108E+01 0.156E+01 -.169E-03 0.145E-01 -.222E-03 -.127E+01 0.276E+02 -.246E+01 0.129E+01 -.270E+02 0.317E+01 -.382E-01 -.598E+00 -.643E+00 -.184E-03 -.265E-01 -.390E-02 -.288E+01 0.211E+03 -.500E+02 0.288E+01 -.209E+03 0.515E+02 0.626E-02 -.132E+01 -.151E+01 -.168E-03 0.139E-01 -.609E-03 -.206E+00 0.141E+03 0.320E+01 0.180E+00 -.141E+03 -.347E+01 0.288E-01 0.240E+00 0.284E+00 -.439E-04 0.942E-02 0.298E-02 0.362E+00 0.879E+02 0.118E+01 -.344E+00 -.875E+02 -.104E+01 -.713E-02 -.434E+00 -.122E+00 -.760E-04 -.708E-02 -.258E-02 -.272E+00 0.140E+03 -.337E+01 0.264E+00 -.141E+03 0.365E+01 0.171E-01 0.319E+00 -.280E+00 0.121E-03 0.929E-02 -.251E-02 -.298E+00 0.831E+02 0.206E+01 0.306E+00 -.833E+02 -.174E+01 -.776E-02 0.227E+00 -.310E+00 0.138E-04 -.751E-02 0.746E-03 0.113E+02 -.338E+02 0.331E+02 -.115E+02 0.328E+02 -.348E+02 0.152E+00 0.110E+01 0.168E+01 -.783E-03 -.368E-01 0.286E-02 -.658E+01 -.307E+00 -.472E+02 0.658E+01 0.135E+00 0.499E+02 -.832E-02 0.194E+00 -.262E+01 0.428E-03 -.402E-01 0.104E-02 0.866E+00 0.292E+02 0.102E+01 -.890E+00 -.285E+02 -.137E+01 0.308E-01 -.636E+00 0.330E+00 0.482E-04 -.294E-01 0.619E-02 -.284E+01 0.212E+03 0.504E+02 0.284E+01 -.210E+03 -.519E+02 0.215E-02 -.137E+01 0.150E+01 -.133E-03 0.128E-01 0.778E-04 -.198E+01 0.277E+02 0.233E+00 0.193E+01 -.271E+02 0.944E-01 0.639E-01 -.526E+00 -.314E+00 0.900E-04 -.301E-01 -.635E-02 -.280E+01 0.210E+03 -.521E+02 0.281E+01 -.209E+03 0.537E+02 0.873E-03 -.112E+01 -.154E+01 -.177E-03 0.136E-01 0.708E-03 0.114E+02 -.351E+03 -.245E+02 -.151E+02 0.351E+03 0.232E+02 0.360E+01 -.206E+00 0.140E+01 0.404E-02 -.418E-01 0.181E-01 -.224E+02 -.191E+03 0.190E+02 0.259E+02 0.185E+03 -.117E+01 -.347E+01 0.594E+01 -.179E+02 -.200E-02 -.706E-01 -.268E-02 -.848E+00 -.448E+03 -.546E+01 0.228E+02 0.470E+03 0.119E+02 -.220E+02 -.215E+02 -.647E+01 0.180E-02 -.538E-01 -.150E-02 0.260E+02 0.620E+03 0.501E+02 -.496E+02 -.641E+03 -.564E+02 0.237E+02 0.208E+02 0.630E+01 -.104E-02 0.255E-01 -.117E-02 0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.564E+02 0.239E+02 0.209E+02 -.656E+01 -.489E-03 0.217E-01 -.103E-02 -.203E+01 -.430E+03 0.904E+01 0.250E+02 0.451E+03 -.155E+02 -.229E+02 -.205E+02 0.643E+01 -.653E-03 -.501E-01 -.178E-02 -.200E+02 -.357E+03 -.806E+02 0.537E+02 0.364E+03 0.730E+02 -.341E+02 -.664E+01 0.735E+01 -.251E-02 -.593E-01 0.751E-02 0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.644E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.711E-03 0.199E-01 -.253E-02 0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.566E+02 0.237E+02 0.205E+02 -.602E+01 -.527E-03 0.236E-01 0.432E-02 0.421E+02 -.308E+03 0.429E+02 -.675E+02 0.307E+03 -.192E+02 0.255E+02 0.125E+01 -.237E+02 0.150E-02 -.681E-01 0.252E-03 -.470E+02 -.444E+03 -.243E+02 0.691E+02 0.465E+03 0.304E+02 -.221E+02 -.213E+02 -.603E+01 0.150E-02 -.541E-01 -.224E-02 0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.628E+01 -.333E-03 0.258E-01 -.939E-03 0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.653E+01 -.891E-03 0.220E-01 -.954E-03 -.455E+02 -.452E+03 0.623E+01 0.679E+02 0.473E+03 -.126E+02 -.224E+02 -.210E+02 0.640E+01 0.128E-02 -.497E-01 -.246E-02 -.450E+01 -.202E+03 -.102E+02 0.299E+01 0.197E+03 -.731E+01 0.151E+01 0.499E+01 0.175E+02 0.156E-02 -.639E-01 0.774E-02 0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.647E+01 -.591E-03 0.197E-01 -.237E-02 0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 -.722E-03 0.238E-01 0.458E-02 0.396E+02 -.849E+02 0.310E+02 -.446E+02 0.858E+02 -.355E+02 0.507E+01 -.862E+00 0.448E+01 0.814E-03 -.865E-02 0.154E-03 -.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.529E-03 0.405E-02 -.203E-03 -.416E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.868E+00 0.471E+01 -.697E-03 0.330E-02 0.192E-03 0.424E+02 -.863E+02 -.287E+02 -.476E+02 0.875E+02 0.331E+02 0.518E+01 -.113E+01 -.441E+01 -.134E-02 -.820E-02 0.783E-03 0.499E+02 -.114E+03 -.711E+01 -.556E+02 0.119E+03 0.555E+01 0.596E+01 -.500E+01 0.165E+01 -.165E-02 -.819E-02 0.117E-02 -.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.860E+00 -.471E+01 -.682E-03 0.319E-02 -.879E-03 -.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.860E+00 0.466E+01 -.681E-03 0.395E-02 0.942E-03 -.298E+02 -.120E+03 0.277E+02 0.347E+02 0.126E+03 -.283E+02 -.506E+01 -.606E+01 0.630E+00 0.635E-03 -.108E-01 -.165E-03 0.377E+02 -.825E+02 0.290E+02 -.429E+02 0.834E+02 -.333E+02 0.514E+01 -.914E+00 0.438E+01 0.948E-03 -.861E-02 0.335E-03 -.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.852E+00 -.467E+01 -.775E-03 0.406E-02 -.351E-03 -.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.854E+00 0.471E+01 -.708E-03 0.332E-02 0.195E-03 0.354E+02 -.850E+02 -.331E+02 -.405E+02 0.860E+02 0.376E+02 0.510E+01 -.964E+00 -.443E+01 -.370E-03 -.835E-02 0.897E-04 -.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.850E+00 -.471E+01 -.729E-03 0.323E-02 -.899E-03 -.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.466E+01 -.771E-03 0.398E-02 0.106E-02 0.213E+02 -.135E+03 -.248E+02 -.216E+02 0.141E+03 0.250E+02 0.435E+00 -.585E+01 -.347E+00 -.673E-02 -.266E-01 0.111E-01 0.321E+02 -.478E+03 -.442E+02 -.338E+02 0.477E+03 0.460E+02 0.165E+01 0.109E+01 -.172E+01 -.118E-01 -.857E-01 0.243E-01 -.209E+03 -.757E+03 -.560E+02 0.250E+03 0.771E+03 0.476E+02 -.414E+02 -.140E+02 0.835E+01 0.149E-01 -.665E-01 0.277E-01 -.245E+02 -.753E+03 0.339E+03 0.330E+02 0.771E+03 -.383E+03 -.837E+01 -.186E+02 0.436E+02 -.181E-01 -.809E-01 -.341E-01 0.426E+02 -.788E+03 -.329E+03 -.514E+02 0.804E+03 0.372E+03 0.891E+01 -.161E+02 -.438E+02 0.268E-02 -.503E-01 0.301E-01 0.196E+03 -.742E+03 0.500E+02 -.235E+03 0.754E+03 -.440E+02 0.395E+02 -.112E+02 -.608E+01 -.931E-02 -.715E-01 0.103E-02 0.115E+03 -.839E+03 -.167E+03 -.119E+03 0.852E+03 0.172E+03 0.414E+01 -.127E+02 -.611E+01 -.889E-01 0.401E-01 0.147E+00 -.183E+03 -.725E+03 0.262E+03 0.190E+03 0.724E+03 -.271E+03 -.659E+01 0.136E+01 0.911E+01 0.829E-01 -.709E-01 -.119E+00 ----------------------------------------------------------------------------------------------- -.672E+02 0.842E+01 0.118E+02 -.284E-12 0.159E-11 -.114E-12 0.673E+02 -.719E+01 -.119E+02 -.520E-01 -.122E+01 0.110E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50195 7.78191 0.68337 -0.005611 0.003338 0.014622 6.50452 9.75742 4.82142 -0.008412 -0.012035 0.004473 0.75449 7.77822 2.09363 -0.004898 0.001980 -0.007281 0.75523 9.70906 3.44781 -0.010606 -0.022999 -0.002139 6.56025 13.70050 4.73523 -0.031550 -0.090896 -0.076622 0.79284 13.61236 3.33241 0.013477 0.002078 0.045738 6.51843 11.62319 0.69987 -0.010425 -0.012211 0.004569 6.47727 5.80875 4.79164 0.000173 0.002565 0.001328 0.76257 11.61055 2.09233 0.022632 0.008501 0.017201 0.72916 5.79000 3.40331 -0.001070 0.007671 -0.002552 2.54063 16.64928 5.72966 -0.046942 -0.164702 -0.066488 6.50593 7.79394 6.11920 -0.002147 -0.001835 -0.004066 6.50983 9.72349 10.17676 -0.005976 -0.035536 0.006440 0.75937 7.81010 7.51947 -0.007479 -0.018168 -0.011861 0.76183 9.79048 8.80276 0.005730 -0.019837 0.009184 6.52192 13.62127 10.28669 0.019030 -0.009500 -0.017833 0.78385 13.71862 8.93857 -0.006561 -0.234757 0.103442 6.51365 11.74989 6.10055 0.000113 0.002697 0.002620 6.47689 5.78808 10.21481 0.000379 0.019560 0.009210 0.75919 11.78458 7.51507 -0.000537 0.030340 0.033140 0.73055 5.81237 8.82977 -0.001576 -0.001257 0.005379 2.66930 7.77688 0.68315 0.006929 0.004332 0.013432 2.67337 9.76069 4.81660 0.008628 -0.004051 -0.008952 4.58495 7.78165 2.09412 0.005618 0.009323 -0.007720 4.59130 9.71685 3.44523 0.015001 -0.025014 -0.003660 2.71217 13.67796 4.70944 0.024824 -0.026130 -0.016219 4.64651 13.63429 3.34705 -0.032095 0.008855 0.039692 2.68731 11.59856 0.72931 0.013319 0.024373 -0.036260 2.64526 5.80818 4.79018 0.001781 -0.002986 -0.000736 4.61351 11.62536 2.09621 -0.021459 0.016325 0.058148 4.56106 5.79160 3.40365 0.006751 0.017438 -0.008293 2.67186 7.79587 6.11439 0.002033 -0.008504 0.007717 2.67576 9.71719 10.18007 0.010306 -0.012987 0.012434 4.58727 7.79829 7.51495 0.008930 -0.000073 -0.001622 4.59203 9.77031 8.80523 -0.000140 -0.005466 0.004869 2.69020 13.58816 10.32166 -0.039587 0.007956 -0.034721 4.58839 13.66453 8.93376 -0.015402 -0.017211 0.017579 2.67368 11.74661 6.10493 0.006732 0.033472 -0.004958 2.64509 5.78614 10.21593 0.001856 0.005815 0.008254 4.59354 11.75329 7.50660 0.014682 0.019596 0.006998 4.56035 5.80667 8.82953 0.004041 -0.003467 0.003624 4.57432 16.68820 8.05416 -0.098076 -0.128758 0.057068 2.71237 15.02185 5.66256 0.057970 -0.001369 -0.036706 0.84900 14.93655 2.29621 0.003347 0.002087 0.012104 2.56143 4.50898 5.86422 -0.004030 -0.003567 0.005545 0.64350 4.48044 2.34157 0.000184 -0.000900 0.000881 2.78205 14.91192 0.51687 0.020677 -0.004599 -0.000651 0.96270 15.16207 8.17239 -0.368689 0.463979 -0.186921 2.56030 4.48026 0.44459 -0.002781 -0.008318 -0.000143 0.64608 4.52317 7.74391 -0.003623 -0.001474 -0.003439 6.54309 15.02612 5.71729 0.078342 0.199941 0.015402 4.70810 14.94692 2.29884 0.014057 -0.006788 0.012796 6.39179 4.51027 5.86648 -0.000151 -0.004236 0.002030 4.47723 4.48270 2.34088 -0.000537 0.003980 0.002908 6.60387 14.94440 0.48650 -0.000751 0.000792 -0.012711 4.54887 15.05379 8.05737 0.004209 -0.018545 -0.038145 6.39208 4.48179 0.44345 0.001574 0.005570 -0.004473 4.47708 4.51555 7.74603 -0.002230 -0.005545 -0.000870 0.08528 15.02849 1.64001 -0.012592 0.009358 0.001056 7.15196 4.42631 6.51869 0.004706 0.001299 0.002356 1.40132 4.39033 1.68907 0.004975 0.003987 0.001455 2.01012 15.04100 1.15374 -0.003659 -0.018324 0.004692 0.20156 15.75839 7.97883 0.278819 -0.258484 0.086123 7.14993 4.39261 1.09628 0.001819 0.004284 -0.001825 1.40708 4.43304 7.09332 0.005037 0.006938 0.000958 7.18909 15.76319 5.61371 -0.125274 -0.135278 0.013009 3.93236 15.04578 1.65702 -0.001854 -0.001751 0.009394 3.32142 4.42041 6.51574 0.004484 0.008753 0.001328 5.23491 4.39444 1.68771 0.000377 0.002193 0.002962 5.83574 15.05121 1.13534 -0.003115 0.012451 0.018155 3.31824 4.39260 1.09746 0.002245 0.002479 -0.002034 5.23773 4.42971 7.09432 0.004124 0.001363 0.000718 3.35647 18.37441 7.04870 0.108720 -0.272342 -0.121388 3.43455 17.31067 6.98528 -0.071938 -0.029916 0.093484 6.11148 17.09069 7.78074 -0.079395 0.011848 -0.005148 2.80778 17.21504 4.25898 0.083180 -0.009244 0.141393 4.29350 17.20382 9.54156 0.065121 0.045185 -0.002732 0.94964 16.91202 5.91875 -0.015070 0.086047 -0.048497 3.49592 19.90925 6.91048 0.178175 0.141704 -0.262162 4.45690 19.37502 5.55942 -0.068870 0.398610 0.123917 ----------------------------------------------------------------------------------- total drift: 0.017050 0.013174 -0.027684 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2325009929 eV energy without entropy= -444.2010151215 energy(sigma->0) = -444.22200570 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.703 2 0.723 0.926 0.061 1.710 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.717 5 0.705 0.925 0.166 1.797 6 0.710 0.926 0.152 1.787 7 0.726 0.939 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.725 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 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.710 0.928 0.152 1.789 17 0.706 0.927 0.168 1.801 18 0.726 0.920 0.056 1.701 19 0.706 0.916 0.148 1.771 20 0.726 0.915 0.055 1.696 21 0.706 0.915 0.148 1.769 22 0.724 0.924 0.057 1.705 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.716 26 0.704 0.916 0.168 1.787 27 0.711 0.920 0.151 1.782 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.726 0.938 0.059 1.722 31 0.706 0.916 0.148 1.771 32 0.725 0.926 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.710 0.930 0.152 1.792 37 0.703 0.920 0.170 1.794 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.628 0.953 0.484 2.065 43 1.236 2.973 0.005 4.214 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 4.187 47 1.247 2.937 0.009 4.193 48 1.246 2.940 0.010 4.196 49 1.247 2.932 0.009 4.188 50 1.247 2.932 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 2.931 0.009 4.187 55 1.247 2.935 0.009 4.191 56 1.235 2.978 0.005 4.218 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.136 0.004 0.000 0.141 74 0.961 2.260 0.008 3.229 75 1.472 3.752 0.005 5.229 76 1.475 3.748 0.006 5.228 77 1.474 3.751 0.006 5.230 78 1.471 3.757 0.005 5.233 79 1.500 3.572 0.003 5.074 80 1.503 3.551 0.002 5.056 -------------------------------------------------- tot 61.82 110.38 5.01 177.20 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 722.083 User time (sec): 720.435 System time (sec): 1.648 Elapsed time (sec): 722.281 Maximum memory used (kb): 1579888. Average memory used (kb): N/A Minor page faults: 161826 Major page faults: 0 Voluntary context switches: 9109