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 18:57:47 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 24 2.38 3 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 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.333 0.657 0.529- 76 1.59 78 1.63 43 1.64 74 1.67 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.36 17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39 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- 18 2.38 15 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.445- 32 2.36 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 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.38 27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 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 0.349 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68 43 0.356 0.593 0.522- 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 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.129 0.599 0.753- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.854 0.594 0.526- 66 0.98 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 0.595 0.594 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 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 0.263 0.594 0.106- 47 1.01 63 0.032 0.622 0.734- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 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 0.683 0.175 0.655- 58 1.01 73 0.442 0.726 0.649- 74 1.08 74 0.453 0.684 0.642- 73 1.08 11 1.67 42 1.68 75 0.798 0.675 0.720- 42 1.61 76 0.362 0.680 0.393- 11 1.59 77 0.560 0.680 0.880- 42 1.60 78 0.125 0.668 0.549- 11 1.63 79 0.450 0.784 0.645- 80 0.578 0.766 0.515- 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) 0.848375820 0.307106050 0.063006800 0.848883810 0.385158580 0.444800190 0.098352530 0.307016850 0.192950450 0.098642200 0.383195550 0.317841260 0.855730640 0.541195730 0.436601080 0.103734560 0.537596210 0.307736910 0.849832320 0.458752610 0.064763590 0.845049530 0.229342740 0.442165280 0.099763040 0.458523410 0.193232580 0.094916920 0.228583470 0.313928240 0.332577920 0.657404560 0.529263000 0.848800970 0.307684700 0.564558630 0.849117840 0.383658810 0.939125260 0.098849010 0.308191900 0.693809930 0.099546820 0.386470260 0.812342500 0.849805940 0.537586400 0.948615980 0.101039230 0.541829050 0.823516050 0.850179490 0.464062640 0.562527750 0.845035100 0.228526690 0.942702410 0.099145760 0.465432690 0.693381990 0.095130850 0.229385140 0.814880700 0.348382730 0.307088580 0.063034670 0.348815510 0.385340260 0.444685070 0.598370150 0.307071540 0.192881840 0.599035550 0.383227920 0.317850560 0.354542040 0.539932120 0.433746330 0.606062580 0.538454220 0.308690230 0.350349680 0.458367350 0.066328070 0.345030700 0.229152110 0.442019420 0.600848390 0.458995120 0.194320210 0.595063040 0.228696870 0.313952730 0.348595510 0.307657690 0.564263150 0.349482700 0.383704570 0.939570820 0.598585320 0.307935150 0.693559730 0.599088360 0.385903380 0.812158850 0.348517310 0.536680350 0.951251770 0.596848280 0.539574210 0.824065300 0.349138840 0.464129400 0.562838880 0.345084800 0.228492510 0.942772360 0.599652060 0.464299340 0.692319470 0.595052020 0.229278120 0.814791710 0.596837620 0.659009530 0.743052350 0.355930910 0.592971350 0.521750700 0.111489110 0.589690970 0.211696470 0.334045260 0.177849490 0.541125850 0.083735680 0.176876180 0.215975360 0.362641000 0.588699710 0.046734060 0.129072790 0.599073240 0.753452530 0.333861010 0.176920010 0.041074900 0.084065780 0.178546640 0.714497790 0.853509280 0.593875520 0.526414030 0.614233720 0.590028210 0.211500480 0.833872480 0.178102310 0.541402200 0.584043320 0.177028810 0.215918160 0.861638360 0.589583060 0.044731600 0.594899690 0.594370920 0.743387400 0.833982350 0.176958210 0.040995980 0.583950720 0.178334730 0.714728710 0.011814590 0.593351300 0.151239510 0.933139470 0.174781910 0.601546700 0.182753750 0.173364940 0.155846160 0.262551790 0.593646710 0.106067470 0.031672160 0.622460800 0.733866770 0.932948280 0.173466640 0.101193460 0.183493550 0.175030760 0.654531890 0.941960840 0.621781230 0.520497860 0.513266790 0.593865760 0.152126090 0.433222040 0.174466230 0.601302560 0.682997240 0.173527060 0.155733520 0.761962640 0.594099940 0.105000330 0.432870290 0.173459180 0.101229090 0.683290180 0.174932440 0.654656960 0.441945080 0.726418360 0.649228120 0.452504270 0.683840450 0.642444560 0.797550600 0.674990610 0.720468050 0.362127680 0.679706180 0.393262250 0.560124510 0.680107610 0.879533660 0.125108980 0.668240930 0.549161900 0.450060110 0.784000220 0.644765960 0.577812810 0.766291330 0.515258180 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) 0.84837582 0.30710605 0.06300680 0.84888381 0.38515858 0.44480019 0.09835253 0.30701685 0.19295045 0.09864220 0.38319555 0.31784126 0.85573064 0.54119573 0.43660108 0.10373456 0.53759621 0.30773691 0.84983232 0.45875261 0.06476359 0.84504953 0.22934274 0.44216528 0.09976304 0.45852341 0.19323258 0.09491692 0.22858347 0.31392824 0.33257792 0.65740456 0.52926300 0.84880097 0.30768470 0.56455863 0.84911784 0.38365881 0.93912526 0.09884901 0.30819190 0.69380993 0.09954682 0.38647026 0.81234250 0.84980594 0.53758640 0.94861598 0.10103923 0.54182905 0.82351605 0.85017949 0.46406264 0.56252775 0.84503510 0.22852669 0.94270241 0.09914576 0.46543269 0.69338199 0.09513085 0.22938514 0.81488070 0.34838273 0.30708858 0.06303467 0.34881551 0.38534026 0.44468507 0.59837015 0.30707154 0.19288184 0.59903555 0.38322792 0.31785056 0.35454204 0.53993212 0.43374633 0.60606258 0.53845422 0.30869023 0.35034968 0.45836735 0.06632807 0.34503070 0.22915211 0.44201942 0.60084839 0.45899512 0.19432021 0.59506304 0.22869687 0.31395273 0.34859551 0.30765769 0.56426315 0.34948270 0.38370457 0.93957082 0.59858532 0.30793515 0.69355973 0.59908836 0.38590338 0.81215885 0.34851731 0.53668035 0.95125177 0.59684828 0.53957421 0.82406530 0.34913884 0.46412940 0.56283888 0.34508480 0.22849251 0.94277236 0.59965206 0.46429934 0.69231947 0.59505202 0.22927812 0.81479171 0.59683762 0.65900953 0.74305235 0.35593091 0.59297135 0.52175070 0.11148911 0.58969097 0.21169647 0.33404526 0.17784949 0.54112585 0.08373568 0.17687618 0.21597536 0.36264100 0.58869971 0.04673406 0.12907279 0.59907324 0.75345253 0.33386101 0.17692001 0.04107490 0.08406578 0.17854664 0.71449779 0.85350928 0.59387552 0.52641403 0.61423372 0.59002821 0.21150048 0.83387248 0.17810231 0.54140220 0.58404332 0.17702881 0.21591816 0.86163836 0.58958306 0.04473160 0.59489969 0.59437092 0.74338740 0.83398235 0.17695821 0.04099598 0.58395072 0.17833473 0.71472871 0.01181459 0.59335130 0.15123951 0.93313947 0.17478191 0.60154670 0.18275375 0.17336494 0.15584616 0.26255179 0.59364671 0.10606747 0.03167216 0.62246080 0.73386677 0.93294828 0.17346664 0.10119346 0.18349355 0.17503076 0.65453189 0.94196084 0.62178123 0.52049786 0.51326679 0.59386576 0.15212609 0.43322204 0.17446623 0.60130256 0.68299724 0.17352706 0.15573352 0.76196264 0.59409994 0.10500033 0.43287029 0.17345918 0.10122909 0.68329018 0.17493244 0.65465696 0.44194508 0.72641836 0.64922812 0.45250427 0.68384045 0.64244456 0.79755060 0.67499061 0.72046805 0.36212768 0.67970618 0.39326225 0.56012451 0.68010761 0.87953366 0.12510898 0.66824093 0.54916190 0.45006011 0.78400022 0.64476596 0.57781281 0.76629133 0.51525818 position of ions in cartesian coordinates (Angst): 6.50118875 7.77782924 0.68282107 6.50508152 9.75460323 4.82041531 0.75368527 7.77557015 2.09105419 0.75590504 9.70488714 3.44452837 6.55754947 13.70643130 4.73155942 0.79492831 13.61526913 3.33502491 6.51235005 11.61846035 0.70185986 6.47569905 5.80838010 4.79186010 0.76449415 11.61265559 2.09411171 0.72735785 5.78915068 3.40212196 2.54857786 16.64955937 5.73576074 6.50444671 7.79248425 6.11826866 6.50687492 9.71661975 10.17754462 0.75748985 7.80532970 7.51899860 0.76283724 9.78782310 8.80356688 6.51214790 13.61502068 10.28039802 0.77427372 13.72247089 8.92465755 6.51501045 11.75294323 6.09625948 6.47558847 5.78771266 10.21631112 0.75976387 11.78764139 7.51436090 0.72899722 5.80945393 8.83107401 2.66969170 7.77738679 0.68312311 2.67300813 9.75920449 4.81916772 4.58537030 7.77695524 2.09031065 4.59046932 9.70570695 3.44462916 2.71689111 13.67442886 4.70062175 4.64431816 13.63699927 3.34535628 2.68476463 11.60870318 0.71881454 2.64400476 5.80355217 4.79027938 4.60436130 11.62460221 2.10589864 4.56002758 5.79202267 3.40238736 2.67132225 7.79180019 6.11506646 2.67812088 9.71777868 10.18237326 4.58701917 7.79882720 7.51628712 4.59087401 9.77346618 8.80157662 2.67072300 13.59207388 10.30896276 4.57370805 13.66536436 8.93060991 2.67548584 11.75463401 6.09963128 2.64441933 5.78684701 10.21706919 4.59519370 11.75893794 7.50284610 4.55994313 5.80674352 8.83010961 4.57362637 16.69020716 8.05265151 2.72753416 15.01771100 5.65434799 0.85435220 14.93463144 2.29420969 2.55982223 4.50425175 5.86432153 0.64167489 4.47960151 2.34058113 2.77895425 14.90952660 0.50646916 0.98909770 15.17224869 8.16536097 2.55841031 4.48071156 0.44513937 0.64420448 4.52190791 7.74319832 6.54052696 15.04061019 5.70488571 4.70693442 14.94317245 2.29208569 6.39004820 4.51065472 5.86731641 4.47558237 4.48346705 2.33996124 6.60282092 14.93189849 0.48476798 4.55877581 15.05315679 8.05628253 6.39089015 4.48167902 0.44428409 4.47487276 4.51654104 7.74570086 0.09053638 15.02733369 1.63902189 7.15074107 4.42656161 6.51911799 1.40046026 4.39067514 1.68894536 2.01196062 15.03481531 1.14948075 0.24270693 15.76456671 7.95310499 7.14927596 4.39325082 1.09665984 1.40612942 4.43286403 7.09333227 7.21834011 15.74735579 5.64077064 3.93321474 15.04036301 1.64862999 3.31982381 4.41856663 6.51647218 5.23387615 4.39478103 1.68772465 5.83899591 15.04629390 1.13791588 3.31712832 4.39306188 1.09704597 5.23612098 4.43037396 7.09468769 3.38666934 18.39741667 7.03585394 3.46758547 17.31908000 6.96233873 6.11171000 17.09494719 7.80789958 2.77502062 17.21437466 4.26188525 4.29229013 17.22454135 9.53173495 0.95872262 16.92400344 5.95141029 3.44885563 19.85574637 6.98749635 4.42783734 19.40724748 5.58398686 -------------------------------------------------------------------------------------------------------- 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 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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 2356 Maximum index for augmentation-charges 4214 (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) : 0.2098806E+04 (-0.1159978E+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 = 22462.55951780 -Hartree energ DENC = -36645.08115952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78975828 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01268577 eigenvalues EBANDS = -528.56211080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.80604442 eV energy without entropy = 2098.79335865 energy(sigma->0) = 2098.80181583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237952E+04 (-0.2148149E+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 = 22462.55951780 -Hartree energ DENC = -36645.08115952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78975828 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00706019 eigenvalues EBANDS = -2766.50893562 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.14640598 eV energy without entropy = -139.15346617 energy(sigma->0) = -139.14875938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3248813E+03 (-0.3193571E+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 = 22462.55951780 -Hartree energ DENC = -36645.08115952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78975828 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03110263 eigenvalues EBANDS = -3091.35203930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.02767248 eV energy without entropy = -463.99656986 energy(sigma->0) = -464.01730494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1291096E+02 (-0.1286512E+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 = 22462.55951780 -Hartree energ DENC = -36645.08115952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78975828 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03146893 eigenvalues EBANDS = -3104.26263482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.93863430 eV energy without entropy = -476.90716537 energy(sigma->0) = -476.92814466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4540671E+00 (-0.4538300E+00) number of electron 325.9999705 magnetization augmentation part 12.3251889 magnetization Broyden mixing: rms(total) = 0.43255E+01 rms(broyden)= 0.43225E+01 rms(prec ) = 0.45273E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -36645.08115952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78975828 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03154094 eigenvalues EBANDS = -3104.71662992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.39270141 eV energy without entropy = -477.36116047 energy(sigma->0) = -477.38218777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2427964E+02 (-0.1475243E+02) number of electron 325.9999754 magnetization augmentation part 7.8965395 magnetization Broyden mixing: rms(total) = 0.42307E+01 rms(broyden)= 0.42285E+01 rms(prec ) = 0.46405E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5203 0.5203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37035.89831398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.89844316 PAW double counting = 19958.72974262 -19290.23755078 entropy T*S EENTRO = 0.01921722 eigenvalues EBANDS = -2710.06598879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.11305856 eV energy without entropy = -453.13227577 energy(sigma->0) = -453.11946429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.7554633E+00 (-0.8360943E+01) number of electron 325.9999737 magnetization augmentation part 9.6037702 magnetization Broyden mixing: rms(total) = 0.21950E+01 rms(broyden)= 0.21917E+01 rms(prec ) = 0.23303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7551 1.1568 0.3535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37069.84687095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.49007013 PAW double counting = 23430.71332017 -22760.34419735 entropy T*S EENTRO = -0.02343854 eigenvalues EBANDS = -2677.29879732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.86852185 eV energy without entropy = -453.84508332 energy(sigma->0) = -453.86070901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.6450880E+01 (-0.9858479E+00) number of electron 325.9999741 magnetization augmentation part 9.6357671 magnetization Broyden mixing: rms(total) = 0.13637E+01 rms(broyden)= 0.13636E+01 rms(prec ) = 0.14975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1119 0.3930 0.9531 1.9898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37118.43990389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30006134 PAW double counting = 28997.86574857 -28328.45490714 entropy T*S EENTRO = -0.01573453 eigenvalues EBANDS = -2626.11429864 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.41764229 eV energy without entropy = -447.40190776 energy(sigma->0) = -447.41239745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.4375111E+00 (-0.2022538E+01) number of electron 325.9999780 magnetization augmentation part 8.8303019 magnetization Broyden mixing: rms(total) = 0.11997E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.12547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8792 1.9684 0.9659 0.3840 0.1983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37145.27320576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58113686 PAW double counting = 34846.29924933 -34177.96230492 entropy T*S EENTRO = 0.02172919 eigenvalues EBANDS = -2604.08812791 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.98013121 eV energy without entropy = -447.00186040 energy(sigma->0) = -446.98737427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8405943E+00 (-0.3699278E+00) number of electron 325.9999778 magnetization augmentation part 8.8106467 magnetization Broyden mixing: rms(total) = 0.10750E+01 rms(broyden)= 0.10743E+01 rms(prec ) = 0.11291E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8431 1.9111 0.9668 0.3925 0.4726 0.4726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37146.21220062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56668944 PAW double counting = 34901.32111708 -34232.74992664 entropy T*S EENTRO = 0.02911533 eigenvalues EBANDS = -2602.53572354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13953695 eV energy without entropy = -446.16865228 energy(sigma->0) = -446.14924206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.5829018E+00 (-0.3610672E-01) number of electron 325.9999777 magnetization augmentation part 8.8506437 magnetization Broyden mixing: rms(total) = 0.95467E+00 rms(broyden)= 0.95435E+00 rms(prec ) = 0.10113E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9371 1.6342 1.1434 1.1434 0.9224 0.3981 0.3815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37145.16675604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35633063 PAW double counting = 34538.41534748 -33869.53581402 entropy T*S EENTRO = 0.01039794 eigenvalues EBANDS = -2603.07753317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55663517 eV energy without entropy = -445.56703311 energy(sigma->0) = -445.56010115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1043032E+01 (-0.2810745E+00) number of electron 325.9999737 magnetization augmentation part 9.6482181 magnetization Broyden mixing: rms(total) = 0.10743E+01 rms(broyden)= 0.10619E+01 rms(prec ) = 0.11864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9472 2.2255 1.0135 1.0135 0.8159 0.8159 0.3732 0.3732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37148.45211326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.52450463 PAW double counting = 33413.92947078 -32744.27020310 entropy T*S EENTRO = 0.01097684 eigenvalues EBANDS = -2598.69763110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51360321 eV energy without entropy = -444.52458005 energy(sigma->0) = -444.51726216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8188574E-01 (-0.1277726E+01) number of electron 325.9999775 magnetization augmentation part 8.9373679 magnetization Broyden mixing: rms(total) = 0.59480E+00 rms(broyden)= 0.57923E+00 rms(prec ) = 0.63199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8921 2.3366 1.0735 1.0735 0.6382 0.6382 0.6484 0.3785 0.3500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37149.73681227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08082733 PAW double counting = 34636.67999291 -33967.24759157 entropy T*S EENTRO = 0.00330399 eigenvalues EBANDS = -2598.81660134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.59548895 eV energy without entropy = -444.59879294 energy(sigma->0) = -444.59659028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4052671E+00 (-0.2721679E-01) number of electron 325.9999770 magnetization augmentation part 9.0136542 magnetization Broyden mixing: rms(total) = 0.29697E+00 rms(broyden)= 0.29686E+00 rms(prec ) = 0.32790E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9541 2.3605 1.3042 1.3042 1.0110 0.5779 0.5779 0.7102 0.3704 0.3704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37153.58287857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03009624 PAW double counting = 34534.48031861 -33864.94362352 entropy T*S EENTRO = -0.02740852 eigenvalues EBANDS = -2594.58811804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19022181 eV energy without entropy = -444.16281329 energy(sigma->0) = -444.18108564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1756822E-01 (-0.7266457E-01) number of electron 325.9999756 magnetization augmentation part 9.3056693 magnetization Broyden mixing: rms(total) = 0.35433E+00 rms(broyden)= 0.34900E+00 rms(prec ) = 0.38198E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 2.3797 1.6379 1.6379 0.9199 0.9199 0.8719 0.5325 0.5325 0.3730 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37156.99004998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93458040 PAW double counting = 34560.72103295 -33891.09190331 entropy T*S EENTRO = -0.06862033 eigenvalues EBANDS = -2591.11908534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17265360 eV energy without entropy = -444.10403327 energy(sigma->0) = -444.14978015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2480586E-02 (-0.1156541E-01) number of electron 325.9999767 magnetization augmentation part 9.1042841 magnetization Broyden mixing: rms(total) = 0.14794E+00 rms(broyden)= 0.14364E+00 rms(prec ) = 0.15762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 2.5270 1.8311 1.8311 0.9467 0.9467 0.8827 0.8827 0.5189 0.5189 0.3732 0.3732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37161.08780663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19407767 PAW double counting = 34803.16327944 -34133.62260475 entropy T*S EENTRO = -0.01775162 eigenvalues EBANDS = -2587.24572030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17513418 eV energy without entropy = -444.15738256 energy(sigma->0) = -444.16921698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5579110E-02 (-0.1476813E-02) number of electron 325.9999760 magnetization augmentation part 9.2201511 magnetization Broyden mixing: rms(total) = 0.15186E+00 rms(broyden)= 0.15008E+00 rms(prec ) = 0.16719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 2.2965 2.2965 1.4314 1.4314 1.0169 1.0169 0.6884 0.6884 0.5368 0.5368 0.3736 0.3736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37165.02184145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27697592 PAW double counting = 34862.10641679 -34192.55185935 entropy T*S EENTRO = -0.05709066 eigenvalues EBANDS = -2583.37470655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18071329 eV energy without entropy = -444.12362263 energy(sigma->0) = -444.16168307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3953480E-02 (-0.5985144E-03) number of electron 325.9999760 magnetization augmentation part 9.2136858 magnetization Broyden mixing: rms(total) = 0.13309E+00 rms(broyden)= 0.13307E+00 rms(prec ) = 0.14733E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0560 2.3771 2.1384 1.5833 1.5833 1.0108 1.0108 0.7982 0.7070 0.7070 0.5323 0.5323 0.3735 0.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37165.23842256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27523498 PAW double counting = 34830.14401435 -34160.56914207 entropy T*S EENTRO = -0.05466135 eigenvalues EBANDS = -2583.17517517 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17675981 eV energy without entropy = -444.12209846 energy(sigma->0) = -444.15853936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2771621E-02 (-0.7413135E-03) number of electron 325.9999765 magnetization augmentation part 9.1259364 magnetization Broyden mixing: rms(total) = 0.73309E-01 rms(broyden)= 0.70406E-01 rms(prec ) = 0.77595E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0979 2.6547 2.6547 1.4318 1.4318 1.1629 1.0266 1.0266 0.8081 0.6823 0.6823 0.5312 0.5312 0.3735 0.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37165.72175763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34525877 PAW double counting = 34881.96728960 -34212.41960492 entropy T*S EENTRO = -0.02350615 eigenvalues EBANDS = -2582.76305987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17398819 eV energy without entropy = -444.15048205 energy(sigma->0) = -444.16615281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.5353051E-02 (-0.2180946E-03) number of electron 325.9999764 magnetization augmentation part 9.1525760 magnetization Broyden mixing: rms(total) = 0.67890E-02 rms(broyden)= 0.61214E-02 rms(prec ) = 0.72645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.8397 2.1916 1.6029 1.6029 1.2146 1.2146 0.9367 0.8767 0.8767 0.6869 0.6869 0.5311 0.5311 0.3734 0.3734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37166.92595877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35764596 PAW double counting = 34881.36467516 -34211.81828587 entropy T*S EENTRO = -0.03482598 eigenvalues EBANDS = -2581.56398375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17934124 eV energy without entropy = -444.14451527 energy(sigma->0) = -444.16773258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1653072E-02 (-0.5305985E-04) number of electron 325.9999764 magnetization augmentation part 9.1518798 magnetization Broyden mixing: rms(total) = 0.53643E-02 rms(broyden)= 0.53418E-02 rms(prec ) = 0.63593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 2.8041 2.4853 1.4799 1.4799 1.3513 1.3513 0.5315 0.5315 0.3734 0.3734 0.8452 0.8452 0.7994 0.7994 0.6800 0.6800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37167.26924877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36434722 PAW double counting = 34883.74002166 -34214.19575779 entropy T*S EENTRO = -0.03472207 eigenvalues EBANDS = -2581.22702657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18099431 eV energy without entropy = -444.14627224 energy(sigma->0) = -444.16942029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1157602E-02 (-0.1352315E-04) number of electron 325.9999764 magnetization augmentation part 9.1563123 magnetization Broyden mixing: rms(total) = 0.50935E-02 rms(broyden)= 0.50045E-02 rms(prec ) = 0.60531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1596 2.8758 2.7150 2.1422 1.5021 1.5021 1.1597 1.1597 0.9202 0.9202 0.8308 0.8308 0.6720 0.6720 0.3734 0.3734 0.5315 0.5315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37167.56811869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35795554 PAW double counting = 34876.79309933 -34207.24909158 entropy T*S EENTRO = -0.03603282 eigenvalues EBANDS = -2580.92135571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18215192 eV energy without entropy = -444.14611910 energy(sigma->0) = -444.17014098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1537180E-02 (-0.2948466E-04) number of electron 325.9999764 magnetization augmentation part 9.1563281 magnetization Broyden mixing: rms(total) = 0.46986E-02 rms(broyden)= 0.46945E-02 rms(prec ) = 0.52883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 3.4428 2.9198 2.4358 1.5194 1.5194 1.1123 1.1123 0.9724 0.9724 0.5315 0.5315 0.3734 0.3734 0.8314 0.8048 0.8048 0.6689 0.6689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37168.26650000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36603932 PAW double counting = 34873.89375211 -34204.35308240 entropy T*S EENTRO = -0.03575141 eigenvalues EBANDS = -2580.22953874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18368910 eV energy without entropy = -444.14793769 energy(sigma->0) = -444.17177196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.6646433E-03 (-0.1050730E-04) number of electron 325.9999764 magnetization augmentation part 9.1547816 magnetization Broyden mixing: rms(total) = 0.26413E-02 rms(broyden)= 0.26086E-02 rms(prec ) = 0.27948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 4.4460 2.7550 2.4318 1.5449 1.5449 0.9735 0.9735 1.1008 1.1008 0.9940 0.9940 0.5315 0.5315 0.3734 0.3734 0.7823 0.7823 0.6673 0.6673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37168.67849106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37110955 PAW double counting = 34874.73019019 -34205.19123837 entropy T*S EENTRO = -0.03508780 eigenvalues EBANDS = -2579.82222825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18435374 eV energy without entropy = -444.14926594 energy(sigma->0) = -444.17265781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2616281E-03 (-0.4977336E-05) number of electron 325.9999764 magnetization augmentation part 9.1513852 magnetization Broyden mixing: rms(total) = 0.75816E-02 rms(broyden)= 0.75361E-02 rms(prec ) = 0.82943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 4.8508 2.6594 2.4151 1.5710 1.5710 1.5609 1.0701 1.0701 1.0772 1.0772 0.5315 0.5315 0.3734 0.3734 0.8641 0.8641 0.8381 0.8381 0.6670 0.6670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37168.84400605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37435035 PAW double counting = 34878.34389804 -34208.80528213 entropy T*S EENTRO = -0.03387620 eigenvalues EBANDS = -2579.66109138 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18461537 eV energy without entropy = -444.15073917 energy(sigma->0) = -444.17332330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.9314330E-04 (-0.3088770E-05) number of electron 325.9999764 magnetization augmentation part 9.1530272 magnetization Broyden mixing: rms(total) = 0.35372E-02 rms(broyden)= 0.35281E-02 rms(prec ) = 0.38610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3350 5.8539 2.8548 2.5520 1.8434 1.4677 1.4677 1.0541 1.0541 1.2003 1.2003 0.9300 0.9300 0.5315 0.5315 0.3734 0.3734 0.6685 0.6685 0.8351 0.8351 0.8087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37168.92829779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37281104 PAW double counting = 34878.83975128 -34209.29921154 entropy T*S EENTRO = -0.03458304 eigenvalues EBANDS = -2579.57657047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18470851 eV energy without entropy = -444.15012547 energy(sigma->0) = -444.17318083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1085697E-03 (-0.1462276E-05) number of electron 325.9999764 magnetization augmentation part 9.1531771 magnetization Broyden mixing: rms(total) = 0.28987E-02 rms(broyden)= 0.28975E-02 rms(prec ) = 0.31962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3754 6.5027 2.6203 2.5319 2.5319 1.4743 1.4743 1.0813 1.0813 1.2635 1.2635 0.5315 0.5315 0.3734 0.3734 0.9921 0.9921 0.6677 0.6677 0.8707 0.8707 0.7809 0.7809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37168.99493830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37224208 PAW double counting = 34878.62808464 -34209.08681450 entropy T*S EENTRO = -0.03464134 eigenvalues EBANDS = -2579.51014167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18481708 eV energy without entropy = -444.15017575 energy(sigma->0) = -444.17326997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3383707E-04 (-0.4536172E-06) number of electron 325.9999764 magnetization augmentation part 9.1547872 magnetization Broyden mixing: rms(total) = 0.98094E-03 rms(broyden)= 0.89460E-03 rms(prec ) = 0.10036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3861 6.8670 2.8635 2.5135 2.5135 1.5452 1.5452 1.0813 1.0813 1.2464 1.2464 0.5315 0.5315 0.3734 0.3734 0.9848 0.9848 0.9145 0.9145 0.6675 0.6675 0.8097 0.8097 0.8148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37169.02680521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37113581 PAW double counting = 34877.73857579 -34208.19672860 entropy T*S EENTRO = -0.03527123 eigenvalues EBANDS = -2579.47714947 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18485092 eV energy without entropy = -444.14957968 energy(sigma->0) = -444.17309384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3331015E-04 (-0.2935748E-06) number of electron 325.9999764 magnetization augmentation part 9.1549929 magnetization Broyden mixing: rms(total) = 0.12360E-02 rms(broyden)= 0.12316E-02 rms(prec ) = 0.13595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 7.1832 2.9512 2.4112 2.4112 1.7639 1.5733 1.5733 1.1005 1.1005 1.2755 1.2755 0.5315 0.5315 0.3734 0.3734 0.6675 0.6675 0.9695 0.9695 0.9906 0.8685 0.8685 0.7766 0.7766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37169.02912932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37010250 PAW double counting = 34876.94818760 -34207.40591651 entropy T*S EENTRO = -0.03531293 eigenvalues EBANDS = -2579.47420757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18488423 eV energy without entropy = -444.14957130 energy(sigma->0) = -444.17311325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1854009E-04 (-0.9323357E-07) number of electron 325.9999764 magnetization augmentation part 9.1547374 magnetization Broyden mixing: rms(total) = 0.55390E-03 rms(broyden)= 0.55113E-03 rms(prec ) = 0.60269E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 7.3982 2.9969 2.7569 2.6769 1.8482 1.4826 1.4826 1.0968 1.0968 1.3137 1.3137 0.5315 0.5315 0.3734 0.3734 0.9817 0.9817 0.6676 0.6676 0.9025 0.9025 0.9607 0.9607 0.7890 0.7890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37169.03727089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36999833 PAW double counting = 34876.85404533 -34207.31176210 entropy T*S EENTRO = -0.03518889 eigenvalues EBANDS = -2579.46611655 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18490277 eV energy without entropy = -444.14971388 energy(sigma->0) = -444.17317314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1419797E-04 (-0.6296401E-07) number of electron 325.9999764 magnetization augmentation part 9.1545896 magnetization Broyden mixing: rms(total) = 0.21452E-03 rms(broyden)= 0.20893E-03 rms(prec ) = 0.22625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 7.4775 3.1996 2.8593 2.1462 2.1462 1.4539 1.4539 1.3097 1.3097 1.0994 1.0994 1.2657 1.2657 0.5315 0.5315 0.3734 0.3734 0.6676 0.6676 0.9695 0.9695 0.9086 0.9086 0.7973 0.7973 0.7721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37169.04876685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37007986 PAW double counting = 34877.01155454 -34207.46931636 entropy T*S EENTRO = -0.03512805 eigenvalues EBANDS = -2579.45473210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18491697 eV energy without entropy = -444.14978891 energy(sigma->0) = -444.17320762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4687197E-05 (-0.3167742E-07) number of electron 325.9999764 magnetization augmentation part 9.1545896 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22462.55951780 -Hartree energ DENC = -37169.05852647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37035988 PAW double counting = 34877.12776506 -34207.58568557 entropy T*S EENTRO = -0.03507059 eigenvalues EBANDS = -2579.44515596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18492165 eV energy without entropy = -444.14985106 energy(sigma->0) = -444.17323146 -------------------------------------------------------------------------------------------------------- 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 -89.7345 2 -89.7629 3 -89.7328 4 -89.7326 5 -89.8589 6 -89.8724 7 -89.5944 8 -90.0760 9 -89.5932 10 -90.0701 11 -90.3473 12 -89.7014 13 -89.7373 14 -89.7121 15 -89.7892 16 -89.8509 17 -89.8460 18 -89.7104 19 -90.0671 20 -89.7256 21 -90.0782 22 -89.7306 23 -89.7737 24 -89.7336 25 -89.7349 26 -89.9615 27 -89.8631 28 -89.5668 29 -90.0805 30 -89.5959 31 -90.0685 32 -89.7066 33 -89.7371 34 -89.7076 35 -89.7791 36 -89.7916 37 -89.9322 38 -89.7303 39 -90.0660 40 -89.7362 41 -90.0758 42 -90.2308 43 -76.4957 44 -76.6774 45 -76.8628 46 -76.8650 47 -76.6110 48 -76.4248 49 -76.8645 50 -76.8653 51 -76.3692 52 -76.6478 53 -76.8563 54 -76.8625 55 -76.6519 56 -76.4699 57 -76.8651 58 -76.8591 59 -39.8732 60 -40.1680 61 -40.2008 62 -39.8369 63 -40.3018 64 -40.1982 65 -40.1711 66 -40.1673 67 -39.8151 68 -40.1754 69 -40.1981 70 -39.8206 71 -40.1998 72 -40.1669 73 -37.6499 74 -67.9254 75 -80.5674 76 -80.3712 77 -80.3604 78 -80.8654 79 -79.3078 80 -78.8101 E-fermi : -0.7668 XC(G=0): -5.5515 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1247 2.00000 2 -24.9258 2.00000 3 -24.4336 2.00000 4 -24.3493 2.00000 5 -22.9278 2.00000 6 -21.6025 2.00000 7 -21.5593 2.00000 8 -21.4637 2.00000 9 -21.0718 2.00000 10 -21.0710 2.00000 11 -21.0675 2.00000 12 -21.0652 2.00000 13 -20.8916 2.00000 14 -20.8615 2.00000 15 -20.7423 2.00000 16 -20.6911 2.00000 17 -20.6357 2.00000 18 -20.6315 2.00000 19 -20.5822 2.00000 20 -20.5703 2.00000 21 -20.4943 2.00000 22 -20.3120 2.00000 23 -15.9758 2.00000 24 -12.2377 2.00000 25 -11.5639 2.00000 26 -11.2416 2.00000 27 -11.1621 2.00000 28 -10.8250 2.00000 29 -10.8151 2.00000 30 -10.6113 2.00000 31 -10.4975 2.00000 32 -10.3172 2.00000 33 -10.2897 2.00000 34 -10.1952 2.00000 35 -10.1809 2.00000 36 -10.0922 2.00000 37 -10.0723 2.00000 38 -9.9613 2.00000 39 -9.9357 2.00000 40 -9.9162 2.00000 41 -9.5966 2.00000 42 -9.5574 2.00000 43 -9.5184 2.00000 44 -9.5054 2.00000 45 -9.3763 2.00000 46 -9.2398 2.00000 47 -9.1639 2.00000 48 -9.0479 2.00000 49 -8.9570 2.00000 50 -8.7617 2.00000 51 -8.7236 2.00000 52 -8.5877 2.00000 53 -8.5520 2.00000 54 -8.3505 2.00000 55 -8.2161 2.00000 56 -8.0158 2.00000 57 -7.9455 2.00000 58 -7.8372 2.00000 59 -7.6903 2.00000 60 -7.6705 2.00000 61 -7.5636 2.00000 62 -7.5222 2.00000 63 -7.4549 2.00000 64 -7.4321 2.00000 65 -7.0266 2.00000 66 -6.9559 2.00000 67 -6.9293 2.00000 68 -6.8849 2.00000 69 -6.8488 2.00000 70 -6.7917 2.00000 71 -6.7706 2.00000 72 -6.7222 2.00000 73 -6.6628 2.00000 74 -6.6552 2.00000 75 -6.5864 2.00000 76 -6.5307 2.00000 77 -6.3992 2.00000 78 -6.2613 2.00000 79 -6.1833 2.00000 80 -6.1240 2.00000 81 -5.8893 2.00000 82 -5.7417 2.00000 83 -5.6830 2.00000 84 -5.6260 2.00000 85 -5.6103 2.00000 86 -5.5893 2.00000 87 -5.5164 2.00000 88 -5.5111 2.00000 89 -5.4473 2.00000 90 -5.3836 2.00000 91 -5.3212 2.00000 92 -5.2352 2.00000 93 -5.2252 2.00000 94 -5.0747 2.00000 95 -5.0114 2.00000 96 -4.9418 2.00000 97 -4.8911 2.00000 98 -4.8864 2.00000 99 -4.8699 2.00000 100 -4.8055 2.00000 101 -4.7405 2.00000 102 -4.6598 2.00000 103 -4.6442 2.00000 104 -4.5921 2.00000 105 -4.5807 2.00000 106 -4.5737 2.00000 107 -4.5234 2.00000 108 -4.5166 2.00000 109 -4.4522 2.00000 110 -4.4189 2.00000 111 -4.3939 2.00000 112 -4.3687 2.00000 113 -4.3210 2.00000 114 -4.2979 2.00000 115 -4.2832 2.00000 116 -4.2575 2.00000 117 -4.1168 2.00000 118 -4.0808 2.00000 119 -3.9997 2.00000 120 -3.9927 2.00000 121 -3.9535 2.00000 122 -3.9501 2.00000 123 -3.8823 2.00000 124 -3.6438 2.00000 125 -3.6131 2.00000 126 -3.5996 2.00000 127 -3.5799 2.00000 128 -3.4903 2.00000 129 -3.4244 2.00000 130 -3.4105 2.00000 131 -3.3828 2.00000 132 -3.3605 2.00000 133 -3.3365 2.00000 134 -3.3293 2.00000 135 -3.0970 2.00000 136 -3.0591 2.00000 137 -3.0220 2.00000 138 -2.5368 2.00000 139 -2.5133 2.00000 140 -2.4348 2.00000 141 -2.3381 2.00000 142 -2.2990 2.00000 143 -2.2096 2.00000 144 -2.2055 2.00000 145 -2.1958 2.00000 146 -2.1689 2.00000 147 -2.1303 2.00000 148 -2.1221 2.00000 149 -2.1053 2.00000 150 -2.0515 2.00000 151 -1.9984 2.00000 152 -1.9478 2.00000 153 -1.8971 2.00000 154 -1.8443 2.00000 155 -1.8252 2.00000 156 -1.6967 2.00000 157 -1.6491 2.00000 158 -1.5778 2.00000 159 -1.5287 2.00000 160 -1.3331 2.00046 161 -1.0882 2.04549 162 -0.8591 1.69657 163 -0.7185 0.60426 164 -0.5334 -0.06980 165 0.4314 -0.00000 166 0.7453 -0.00000 167 0.7515 -0.00000 168 0.8228 -0.00000 169 0.8255 -0.00000 170 0.8312 -0.00000 171 1.0011 -0.00000 172 1.0270 -0.00000 173 1.0628 -0.00000 174 1.1143 -0.00000 175 1.1727 -0.00000 176 1.3210 -0.00000 177 1.3386 -0.00000 178 1.4856 -0.00000 179 1.6657 -0.00000 180 1.6970 -0.00000 181 1.8087 -0.00000 182 1.8139 -0.00000 183 2.1814 -0.00000 184 2.1907 -0.00000 185 2.2642 -0.00000 186 2.3383 -0.00000 187 2.3529 -0.00000 188 2.3935 -0.00000 189 2.5105 -0.00000 190 2.5597 -0.00000 191 2.5820 -0.00000 192 2.6102 -0.00000 193 2.6326 -0.00000 194 2.6692 -0.00000 195 2.6810 -0.00000 196 2.9237 -0.00000 197 2.9306 -0.00000 198 2.9963 -0.00000 199 3.0923 -0.00000 200 3.2625 -0.00000 201 3.2916 -0.00000 202 3.3019 -0.00000 203 3.3094 -0.00000 204 3.3222 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1236 2.00000 2 -24.9258 2.00000 3 -24.4329 2.00000 4 -24.3487 2.00000 5 -22.9274 2.00000 6 -21.4454 2.00000 7 -21.4434 2.00000 8 -21.4124 2.00000 9 -21.4105 2.00000 10 -21.2989 2.00000 11 -21.2818 2.00000 12 -20.7522 2.00000 13 -20.7503 2.00000 14 -20.7352 2.00000 15 -20.7122 2.00000 16 -20.7094 2.00000 17 -20.6901 2.00000 18 -20.6505 2.00000 19 -20.5781 2.00000 20 -20.5062 2.00000 21 -20.4798 2.00000 22 -20.4497 2.00000 23 -15.9752 2.00000 24 -11.7117 2.00000 25 -11.7023 2.00000 26 -11.0979 2.00000 27 -11.0696 2.00000 28 -10.8626 2.00000 29 -10.8185 2.00000 30 -10.7051 2.00000 31 -10.6928 2.00000 32 -10.6222 2.00000 33 -10.5090 2.00000 34 -10.4420 2.00000 35 -10.3926 2.00000 36 -10.2277 2.00000 37 -10.1831 2.00000 38 -10.1649 2.00000 39 -10.1224 2.00000 40 -9.6285 2.00000 41 -9.6081 2.00000 42 -9.5582 2.00000 43 -9.4811 2.00000 44 -9.4420 2.00000 45 -9.3478 2.00000 46 -9.2829 2.00000 47 -9.2796 2.00000 48 -9.2258 2.00000 49 -9.1839 2.00000 50 -8.5875 2.00000 51 -8.5509 2.00000 52 -8.5295 2.00000 53 -8.3365 2.00000 54 -8.3292 2.00000 55 -8.2541 2.00000 56 -8.1606 2.00000 57 -7.9399 2.00000 58 -7.8255 2.00000 59 -7.6606 2.00000 60 -7.4305 2.00000 61 -7.4211 2.00000 62 -7.3591 2.00000 63 -7.3433 2.00000 64 -7.2285 2.00000 65 -7.2202 2.00000 66 -6.9608 2.00000 67 -6.8803 2.00000 68 -6.7737 2.00000 69 -6.7460 2.00000 70 -6.6577 2.00000 71 -6.5807 2.00000 72 -6.5187 2.00000 73 -6.4993 2.00000 74 -6.3935 2.00000 75 -6.2507 2.00000 76 -5.9772 2.00000 77 -5.9095 2.00000 78 -5.8666 2.00000 79 -5.8287 2.00000 80 -5.7788 2.00000 81 -5.7410 2.00000 82 -5.7034 2.00000 83 -5.6277 2.00000 84 -5.5449 2.00000 85 -5.5236 2.00000 86 -5.4551 2.00000 87 -5.3942 2.00000 88 -5.3423 2.00000 89 -5.3277 2.00000 90 -5.3104 2.00000 91 -5.2744 2.00000 92 -5.2619 2.00000 93 -5.2211 2.00000 94 -5.1624 2.00000 95 -5.1109 2.00000 96 -5.0733 2.00000 97 -5.0267 2.00000 98 -4.8906 2.00000 99 -4.8741 2.00000 100 -4.8549 2.00000 101 -4.8354 2.00000 102 -4.7892 2.00000 103 -4.7798 2.00000 104 -4.7599 2.00000 105 -4.6965 2.00000 106 -4.6544 2.00000 107 -4.5697 2.00000 108 -4.5526 2.00000 109 -4.5145 2.00000 110 -4.4378 2.00000 111 -4.4275 2.00000 112 -4.3990 2.00000 113 -4.3569 2.00000 114 -4.3354 2.00000 115 -4.2281 2.00000 116 -4.2123 2.00000 117 -4.1812 2.00000 118 -4.1499 2.00000 119 -4.0924 2.00000 120 -4.0675 2.00000 121 -3.9574 2.00000 122 -3.9414 2.00000 123 -3.8523 2.00000 124 -3.8222 2.00000 125 -3.7836 2.00000 126 -3.7286 2.00000 127 -3.7132 2.00000 128 -3.6923 2.00000 129 -3.5663 2.00000 130 -3.5212 2.00000 131 -3.4150 2.00000 132 -3.3415 2.00000 133 -3.3122 2.00000 134 -3.2436 2.00000 135 -3.2164 2.00000 136 -3.1505 2.00000 137 -3.1389 2.00000 138 -3.0564 2.00000 139 -2.9795 2.00000 140 -2.9598 2.00000 141 -2.9466 2.00000 142 -2.9056 2.00000 143 -2.7822 2.00000 144 -2.7506 2.00000 145 -2.5809 2.00000 146 -2.5031 2.00000 147 -2.2962 2.00000 148 -2.2174 2.00000 149 -2.2141 2.00000 150 -2.0983 2.00000 151 -2.0951 2.00000 152 -2.0479 2.00000 153 -2.0340 2.00000 154 -1.9254 2.00000 155 -1.9222 2.00000 156 -1.8946 2.00000 157 -1.8080 2.00000 158 -1.8020 2.00000 159 -1.7418 2.00000 160 -1.7306 2.00000 161 -1.6291 2.00000 162 -1.5835 2.00000 163 -1.5327 2.00000 164 -0.7174 0.59580 165 0.4904 -0.00000 166 0.4970 -0.00000 167 0.9624 -0.00000 168 0.9647 -0.00000 169 1.6512 -0.00000 170 1.6829 -0.00000 171 1.7300 -0.00000 172 1.7358 -0.00000 173 1.7518 -0.00000 174 1.7679 -0.00000 175 1.9062 -0.00000 176 1.9139 -0.00000 177 2.1031 -0.00000 178 2.1167 -0.00000 179 2.3144 -0.00000 180 2.3186 -0.00000 181 2.3747 -0.00000 182 2.3908 -0.00000 183 2.4823 -0.00000 184 2.4902 -0.00000 185 2.4994 -0.00000 186 2.5136 -0.00000 187 2.5306 -0.00000 188 2.5370 -0.00000 189 2.7168 -0.00000 190 2.7214 -0.00000 191 2.7513 -0.00000 192 2.7634 -0.00000 193 2.9256 -0.00000 194 2.9496 -0.00000 195 3.4465 -0.00000 196 3.4563 -0.00000 197 3.5358 -0.00000 198 3.5475 -0.00000 199 3.6073 -0.00000 200 3.6159 -0.00000 201 3.6336 -0.00000 202 3.6398 -0.00000 203 3.7375 -0.00000 204 3.7508 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.1241 2.00000 2 -24.9252 2.00000 3 -24.4333 2.00000 4 -24.3490 2.00000 5 -22.9274 2.00000 6 -21.5855 2.00000 7 -21.5771 2.00000 8 -21.4633 2.00000 9 -21.0714 2.00000 10 -21.0706 2.00000 11 -21.0679 2.00000 12 -21.0653 2.00000 13 -20.8915 2.00000 14 -20.8614 2.00000 15 -20.7457 2.00000 16 -20.6904 2.00000 17 -20.6337 2.00000 18 -20.6097 2.00000 19 -20.5904 2.00000 20 -20.5836 2.00000 21 -20.4876 2.00000 22 -20.3152 2.00000 23 -15.9758 2.00000 24 -11.9884 2.00000 25 -11.9577 2.00000 26 -11.3512 2.00000 27 -11.3151 2.00000 28 -10.7146 2.00000 29 -10.6598 2.00000 30 -10.3319 2.00000 31 -10.2531 2.00000 32 -10.2179 2.00000 33 -10.2145 2.00000 34 -10.1428 2.00000 35 -10.0762 2.00000 36 -10.0488 2.00000 37 -10.0326 2.00000 38 -10.0074 2.00000 39 -9.9673 2.00000 40 -9.9459 2.00000 41 -9.9251 2.00000 42 -9.6159 2.00000 43 -9.5797 2.00000 44 -9.5388 2.00000 45 -9.5279 2.00000 46 -9.2387 2.00000 47 -9.2142 2.00000 48 -9.1727 2.00000 49 -9.1155 2.00000 50 -8.7295 2.00000 51 -8.6721 2.00000 52 -8.6558 2.00000 53 -8.6271 2.00000 54 -8.2238 2.00000 55 -8.1622 2.00000 56 -8.1530 2.00000 57 -8.1404 2.00000 58 -7.9242 2.00000 59 -7.7472 2.00000 60 -7.6046 2.00000 61 -7.5933 2.00000 62 -7.4350 2.00000 63 -7.3385 2.00000 64 -6.9635 2.00000 65 -6.9135 2.00000 66 -6.8598 2.00000 67 -6.8161 2.00000 68 -6.7955 2.00000 69 -6.7484 2.00000 70 -6.7358 2.00000 71 -6.7254 2.00000 72 -6.7156 2.00000 73 -6.6861 2.00000 74 -6.6325 2.00000 75 -6.6101 2.00000 76 -6.4945 2.00000 77 -6.4701 2.00000 78 -6.2896 2.00000 79 -6.2071 2.00000 80 -6.0907 2.00000 81 -6.0311 2.00000 82 -5.9128 2.00000 83 -5.7705 2.00000 84 -5.6514 2.00000 85 -5.5269 2.00000 86 -5.4871 2.00000 87 -5.4378 2.00000 88 -5.4217 2.00000 89 -5.3387 2.00000 90 -5.3220 2.00000 91 -5.3104 2.00000 92 -5.3091 2.00000 93 -5.2957 2.00000 94 -5.2917 2.00000 95 -5.2519 2.00000 96 -5.1955 2.00000 97 -5.0969 2.00000 98 -5.0093 2.00000 99 -4.9150 2.00000 100 -4.8272 2.00000 101 -4.7912 2.00000 102 -4.7747 2.00000 103 -4.6869 2.00000 104 -4.6809 2.00000 105 -4.6327 2.00000 106 -4.6136 2.00000 107 -4.5108 2.00000 108 -4.4848 2.00000 109 -4.4727 2.00000 110 -4.4564 2.00000 111 -4.4165 2.00000 112 -4.3484 2.00000 113 -4.3301 2.00000 114 -4.3087 2.00000 115 -4.2172 2.00000 116 -4.1900 2.00000 117 -4.1664 2.00000 118 -4.1467 2.00000 119 -4.0956 2.00000 120 -4.0494 2.00000 121 -3.8605 2.00000 122 -3.8088 2.00000 123 -3.5273 2.00000 124 -3.5026 2.00000 125 -3.4734 2.00000 126 -3.4570 2.00000 127 -3.4120 2.00000 128 -3.3376 2.00000 129 -3.3190 2.00000 130 -3.3105 2.00000 131 -3.3057 2.00000 132 -3.2843 2.00000 133 -3.2484 2.00000 134 -3.0841 2.00000 135 -3.0331 2.00000 136 -3.0203 2.00000 137 -2.8482 2.00000 138 -2.8209 2.00000 139 -2.6975 2.00000 140 -2.6437 2.00000 141 -2.5814 2.00000 142 -2.5743 2.00000 143 -2.5402 2.00000 144 -2.5148 2.00000 145 -2.2923 2.00000 146 -2.1568 2.00000 147 -2.1139 2.00000 148 -2.0752 2.00000 149 -2.0646 2.00000 150 -1.9646 2.00000 151 -1.9394 2.00000 152 -1.8961 2.00000 153 -1.8593 2.00000 154 -1.8579 2.00000 155 -1.6075 2.00000 156 -1.5385 2.00000 157 -1.5214 2.00000 158 -1.4725 2.00001 159 -1.4574 2.00001 160 -1.1371 2.02504 161 -1.1282 2.02830 162 -0.9498 2.02795 163 -0.8899 1.85381 164 -0.7173 0.59514 165 0.4711 -0.00000 166 0.5289 -0.00000 167 1.0765 -0.00000 168 1.0886 -0.00000 169 1.0991 -0.00000 170 1.1080 -0.00000 171 1.1813 -0.00000 172 1.1923 -0.00000 173 1.2048 -0.00000 174 1.2145 -0.00000 175 1.2333 -0.00000 176 1.2455 -0.00000 177 1.2859 -0.00000 178 1.3274 -0.00000 179 1.6244 -0.00000 180 1.6385 -0.00000 181 1.7702 -0.00000 182 1.8222 -0.00000 183 1.8684 -0.00000 184 1.9300 -0.00000 185 1.9628 -0.00000 186 1.9912 -0.00000 187 2.0959 -0.00000 188 2.1135 -0.00000 189 2.2096 -0.00000 190 2.2285 -0.00000 191 2.4768 -0.00000 192 2.5877 -0.00000 193 2.5931 -0.00000 194 2.6042 -0.00000 195 2.6366 -0.00000 196 2.6694 -0.00000 197 2.7283 -0.00000 198 2.7729 -0.00000 199 2.9992 -0.00000 200 3.0850 -0.00000 201 3.1943 -0.00000 202 3.2574 -0.00000 203 3.2733 -0.00000 204 3.2835 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.1238 2.00000 2 -24.9262 2.00000 3 -24.4331 2.00000 4 -24.3487 2.00000 5 -22.9276 2.00000 6 -21.4325 2.00000 7 -21.4297 2.00000 8 -21.4272 2.00000 9 -21.4253 2.00000 10 -21.2991 2.00000 11 -21.2820 2.00000 12 -20.7385 2.00000 13 -20.7383 2.00000 14 -20.7371 2.00000 15 -20.7249 2.00000 16 -20.7212 2.00000 17 -20.6905 2.00000 18 -20.6521 2.00000 19 -20.5758 2.00000 20 -20.4923 2.00000 21 -20.4787 2.00000 22 -20.4625 2.00000 23 -15.9753 2.00000 24 -11.4808 2.00000 25 -11.4720 2.00000 26 -11.4578 2.00000 27 -11.4403 2.00000 28 -10.9319 2.00000 29 -10.9203 2.00000 30 -10.8897 2.00000 31 -10.8720 2.00000 32 -10.4418 2.00000 33 -10.3639 2.00000 34 -10.3104 2.00000 35 -10.3014 2.00000 36 -9.9862 2.00000 37 -9.7749 2.00000 38 -9.7489 2.00000 39 -9.7345 2.00000 40 -9.7259 2.00000 41 -9.7228 2.00000 42 -9.6900 2.00000 43 -9.6778 2.00000 44 -9.3968 2.00000 45 -9.3807 2.00000 46 -9.3211 2.00000 47 -9.3068 2.00000 48 -9.2755 2.00000 49 -9.2401 2.00000 50 -9.1451 2.00000 51 -9.1134 2.00000 52 -8.5377 2.00000 53 -8.1541 2.00000 54 -8.1144 2.00000 55 -8.1067 2.00000 56 -8.1009 2.00000 57 -8.0852 2.00000 58 -8.0324 2.00000 59 -7.8074 2.00000 60 -7.6405 2.00000 61 -7.4360 2.00000 62 -7.0136 2.00000 63 -6.9559 2.00000 64 -6.9047 2.00000 65 -6.8686 2.00000 66 -6.8680 2.00000 67 -6.7983 2.00000 68 -6.7607 2.00000 69 -6.7357 2.00000 70 -6.7190 2.00000 71 -6.6670 2.00000 72 -6.6105 2.00000 73 -6.5927 2.00000 74 -6.4076 2.00000 75 -6.3543 2.00000 76 -6.3398 2.00000 77 -6.2483 2.00000 78 -5.9841 2.00000 79 -5.9035 2.00000 80 -5.8494 2.00000 81 -5.7391 2.00000 82 -5.6224 2.00000 83 -5.5938 2.00000 84 -5.5467 2.00000 85 -5.4930 2.00000 86 -5.4741 2.00000 87 -5.4185 2.00000 88 -5.3952 2.00000 89 -5.3350 2.00000 90 -5.3200 2.00000 91 -5.2441 2.00000 92 -5.1846 2.00000 93 -5.1265 2.00000 94 -5.0730 2.00000 95 -5.0619 2.00000 96 -5.0582 2.00000 97 -5.0138 2.00000 98 -4.9905 2.00000 99 -4.9796 2.00000 100 -4.9556 2.00000 101 -4.8974 2.00000 102 -4.8346 2.00000 103 -4.7498 2.00000 104 -4.7161 2.00000 105 -4.6788 2.00000 106 -4.5883 2.00000 107 -4.5421 2.00000 108 -4.4983 2.00000 109 -4.4632 2.00000 110 -4.2882 2.00000 111 -4.2240 2.00000 112 -4.2217 2.00000 113 -4.2195 2.00000 114 -4.2110 2.00000 115 -4.1287 2.00000 116 -4.0544 2.00000 117 -4.0254 2.00000 118 -3.9952 2.00000 119 -3.9504 2.00000 120 -3.9421 2.00000 121 -3.9237 2.00000 122 -3.8971 2.00000 123 -3.8845 2.00000 124 -3.8621 2.00000 125 -3.8273 2.00000 126 -3.8260 2.00000 127 -3.7422 2.00000 128 -3.7316 2.00000 129 -3.6782 2.00000 130 -3.6456 2.00000 131 -3.5218 2.00000 132 -3.5106 2.00000 133 -3.4503 2.00000 134 -3.4121 2.00000 135 -3.3940 2.00000 136 -3.2284 2.00000 137 -3.1661 2.00000 138 -3.1411 2.00000 139 -3.1159 2.00000 140 -3.0325 2.00000 141 -2.8249 2.00000 142 -2.8194 2.00000 143 -2.7627 2.00000 144 -2.7571 2.00000 145 -2.4184 2.00000 146 -2.3813 2.00000 147 -2.3711 2.00000 148 -2.3231 2.00000 149 -2.3031 2.00000 150 -2.3027 2.00000 151 -2.2852 2.00000 152 -2.2593 2.00000 153 -2.2317 2.00000 154 -1.8952 2.00000 155 -1.8294 2.00000 156 -1.7901 2.00000 157 -1.7257 2.00000 158 -1.7104 2.00000 159 -1.6464 2.00000 160 -1.6234 2.00000 161 -1.5880 2.00000 162 -1.5671 2.00000 163 -1.5428 2.00000 164 -0.7175 0.59696 165 1.2563 -0.00000 166 1.2583 -0.00000 167 1.2739 -0.00000 168 1.2749 -0.00000 169 1.3585 -0.00000 170 1.3685 -0.00000 171 1.3876 -0.00000 172 1.3913 -0.00000 173 1.4432 -0.00000 174 1.4589 -0.00000 175 1.5028 -0.00000 176 1.5079 -0.00000 177 1.8739 -0.00000 178 1.8893 -0.00000 179 1.9021 -0.00000 180 1.9076 -0.00000 181 2.2518 -0.00000 182 2.2574 -0.00000 183 2.2713 -0.00000 184 2.2788 -0.00000 185 2.7799 -0.00000 186 2.7893 -0.00000 187 2.8188 -0.00000 188 2.8347 -0.00000 189 2.8908 -0.00000 190 2.9037 -0.00000 191 2.9679 -0.00000 192 3.0124 -0.00000 193 3.2517 -0.00000 194 3.2576 -0.00000 195 3.2609 -0.00000 196 3.2723 -0.00000 197 3.4229 -0.00000 198 3.4563 -0.00000 199 3.4621 -0.00000 200 3.4917 -0.00000 201 3.8695 -0.00000 202 3.8838 -0.00000 203 3.9074 -0.00000 204 3.9211 -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 19.180 26.764 0.001 0.001 0.000 0.003 0.002 0.000 26.764 37.352 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.294 -0.000 -0.000 8.006 -0.001 -0.000 0.001 0.002 -0.000 4.294 -0.000 -0.001 8.007 -0.000 0.000 0.000 -0.000 -0.000 4.294 -0.000 -0.000 8.007 0.003 0.004 8.006 -0.001 -0.000 14.940 -0.001 -0.000 0.002 0.003 -0.001 8.007 -0.000 -0.001 14.940 -0.000 0.000 0.000 -0.000 -0.000 8.007 -0.000 -0.000 14.940 total augmentation occupancy for first ion, spin component: 1 5.537 -2.067 -0.005 0.019 -0.004 0.005 -0.004 0.001 -2.067 0.885 -0.014 -0.027 0.002 0.001 0.005 -0.001 -0.005 -0.014 2.989 0.005 0.008 -0.668 0.003 -0.002 0.019 -0.027 0.005 2.897 0.005 0.003 -0.649 -0.001 -0.004 0.002 0.008 0.005 2.865 -0.002 -0.001 -0.636 0.005 0.001 -0.668 0.003 -0.002 0.158 -0.001 0.001 -0.004 0.005 0.003 -0.649 -0.001 -0.001 0.153 0.000 0.001 -0.001 -0.002 -0.001 -0.636 0.001 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 28396.39467-33851.71322 27917.81250 138.89334 -126.85075 -90.46660 Hartree 32835.29710-27568.25611 31902.13247 115.41197 -130.48989 -64.27317 E(xc) -1327.86221 -1329.29693 -1327.36271 0.15195 -0.02669 -0.14404 Local -65484.17703 57143.95816-64044.83104 -268.84510 264.49097 138.24157 n-local 894.24006 908.09325 910.91321 -2.92931 2.70499 1.55632 augment -24.72744 -18.31950 -26.60651 1.62019 -1.55706 4.05463 Kinetic 4562.00315 4553.67835 4503.90848 15.77864 -9.73050 9.93209 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.2750451 -17.2993423 -19.4769517 0.0816826 -1.4589315 -1.0991921 in kB -3.2565463 -13.1778984 -14.8367081 0.0622223 -1.1113515 -0.8373175 external PRESSURE = -10.4237176 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 ----------------------------------------------------------------------------------------------- -.316E+00 0.141E+03 0.265E+01 0.293E+00 -.141E+03 -.312E+01 0.260E-01 0.547E+00 0.477E+00 -.444E-06 -.229E-03 -.599E-04 -.356E-01 0.821E+02 -.218E+01 0.333E-01 -.824E+02 0.187E+01 0.169E-02 0.279E+00 0.307E+00 0.127E-05 -.126E-03 -.870E-05 -.211E+00 0.141E+03 -.234E+01 0.184E+00 -.142E+03 0.283E+01 0.291E-01 0.507E+00 -.492E+00 -.215E-06 -.207E-03 -.203E-05 0.367E+00 0.876E+02 -.950E+00 -.385E+00 -.871E+02 0.880E+00 0.179E-01 -.461E+00 0.868E-01 0.117E-05 -.142E-03 -.135E-04 0.347E+01 -.337E+02 0.555E+02 -.254E+01 0.343E+02 -.571E+02 -.919E+00 -.611E+00 0.157E+01 -.229E-04 0.725E-03 0.326E-03 0.109E+02 -.404E+02 -.333E+02 -.110E+02 0.394E+02 0.350E+02 0.149E+00 0.970E+00 -.172E+01 -.131E-05 0.564E-03 -.747E-04 -.868E+00 0.279E+02 0.354E+00 0.885E+00 -.272E+02 -.110E+01 -.885E-02 -.714E+00 0.773E+00 -.643E-06 -.827E-04 0.229E-04 -.290E+01 0.209E+03 0.517E+02 0.290E+01 -.208E+03 -.532E+02 -.215E-02 -.110E+01 0.150E+01 -.317E-05 -.311E-03 0.285E-04 0.208E+01 0.281E+02 -.120E+01 -.196E+01 -.274E+02 0.187E+01 -.139E+00 -.681E+00 -.694E+00 -.495E-05 -.882E-04 -.569E-04 -.291E+01 0.211E+03 -.503E+02 0.292E+01 -.209E+03 0.518E+02 -.169E-02 -.133E+01 -.147E+01 -.114E-05 -.341E-03 -.124E-03 -.135E+02 -.340E+03 0.161E+02 0.172E+02 0.341E+03 -.141E+02 -.378E+01 -.961E+00 -.205E+01 0.441E-03 0.218E-02 0.302E-03 -.404E+00 0.140E+03 0.293E+01 0.382E+00 -.140E+03 -.326E+01 0.250E-01 0.211E+00 0.338E+00 -.134E-05 -.187E-03 -.119E-04 -.406E+00 0.873E+02 0.994E+00 0.415E+00 -.868E+02 -.909E+00 -.441E-03 -.465E+00 -.965E-01 -.296E-05 -.145E-03 -.168E-05 -.229E+00 0.139E+03 -.366E+01 0.216E+00 -.140E+03 0.389E+01 0.169E-01 0.353E+00 -.233E+00 0.271E-06 -.208E-03 0.772E-04 0.273E+00 0.811E+02 0.268E+01 -.284E+00 -.814E+02 -.227E+01 0.377E-02 0.297E+00 -.401E+00 -.281E-05 -.128E-03 0.198E-04 -.485E+01 -.399E+02 0.353E+02 0.465E+01 0.390E+02 -.369E+02 0.221E+00 0.891E+00 0.163E+01 0.152E-04 0.511E-03 0.624E-04 0.149E+02 -.251E+02 -.424E+02 -.149E+02 0.259E+02 0.446E+02 -.144E-01 -.916E+00 -.217E+01 0.882E-06 0.654E-03 -.319E-03 -.238E+00 0.251E+02 0.173E+01 0.384E+00 -.242E+02 -.214E+01 -.148E+00 -.845E+00 0.410E+00 -.317E-05 0.710E-04 0.745E-04 -.290E+01 0.211E+03 0.506E+02 0.290E+01 -.210E+03 -.521E+02 -.338E-02 -.135E+01 0.148E+01 -.166E-05 -.484E-03 0.411E-04 0.206E+01 0.230E+02 -.205E+01 -.218E+01 -.223E+02 0.240E+01 0.112E+00 -.765E+00 -.364E+00 0.190E-05 0.796E-04 -.360E-04 -.285E+01 0.210E+03 -.521E+02 0.286E+01 -.208E+03 0.537E+02 -.962E-02 -.111E+01 -.159E+01 -.261E-05 -.436E-03 0.593E-04 -.761E-01 0.141E+03 0.263E+01 0.679E-01 -.142E+03 -.311E+01 0.444E-02 0.509E+00 0.488E+00 0.406E-06 -.230E-03 -.588E-04 0.954E-01 0.830E+02 -.214E+01 -.989E-01 -.833E+02 0.182E+01 0.401E-02 0.246E+00 0.298E+00 -.152E-05 -.125E-03 -.567E-05 -.299E+00 0.141E+03 -.237E+01 0.263E+00 -.142E+03 0.286E+01 0.330E-01 0.529E+00 -.483E+00 -.113E-05 -.206E-03 -.305E-05 -.235E+00 0.875E+02 -.787E+00 0.274E+00 -.870E+02 0.741E+00 -.386E-01 -.422E+00 0.547E-01 -.187E-05 -.139E-03 -.170E-04 -.234E+01 -.605E+01 0.552E+02 0.254E+01 0.571E+01 -.575E+02 -.215E+00 0.433E+00 0.234E+01 0.105E-04 0.665E-03 0.295E-03 -.766E+01 -.448E+02 -.382E+02 0.744E+01 0.438E+02 0.398E+02 0.242E+00 0.941E+00 -.165E+01 0.124E-04 0.616E-03 -.690E-04 0.507E+00 0.310E+02 -.202E+00 -.592E+00 -.300E+02 -.727E+00 0.922E-01 -.102E+01 0.978E+00 0.755E-06 -.839E-04 0.244E-04 -.277E+01 0.209E+03 0.515E+02 0.277E+01 -.208E+03 -.530E+02 -.306E-02 -.110E+01 0.155E+01 -.106E-05 -.290E-03 0.126E-04 -.126E+01 0.280E+02 -.241E+01 0.132E+01 -.273E+02 0.310E+01 -.360E-01 -.675E+00 -.738E+00 0.311E-05 -.824E-04 -.564E-04 -.283E+01 0.210E+03 -.504E+02 0.283E+01 -.209E+03 0.519E+02 0.157E-02 -.132E+01 -.145E+01 -.440E-06 -.337E-03 -.116E-03 -.153E+00 0.141E+03 0.321E+01 0.126E+00 -.141E+03 -.348E+01 0.278E-01 0.237E+00 0.277E+00 0.138E-06 -.185E-03 -.149E-04 0.404E+00 0.878E+02 0.112E+01 -.390E+00 -.873E+02 -.101E+01 -.210E-01 -.448E+00 -.123E+00 0.297E-05 -.149E-03 -.102E-05 -.235E+00 0.140E+03 -.334E+01 0.214E+00 -.140E+03 0.362E+01 0.186E-01 0.303E+00 -.291E+00 -.353E-06 -.207E-03 0.817E-04 -.335E+00 0.826E+02 0.228E+01 0.342E+00 -.829E+02 -.194E+01 -.151E-02 0.258E+00 -.321E+00 0.246E-05 -.132E-03 0.181E-04 0.121E+02 -.337E+02 0.330E+02 -.122E+02 0.327E+02 -.346E+02 0.206E+00 0.102E+01 0.165E+01 0.463E-05 0.522E-03 0.716E-04 -.574E+01 0.376E+00 -.479E+02 0.575E+01 -.439E+00 0.504E+02 0.419E-01 0.492E-01 -.249E+01 -.800E-05 0.631E-03 -.310E-03 0.121E+01 0.296E+02 0.885E+00 -.119E+01 -.289E+02 -.125E+01 -.210E-01 -.784E+00 0.389E+00 -.241E-05 0.669E-04 0.723E-04 -.286E+01 0.211E+03 0.506E+02 0.286E+01 -.210E+03 -.521E+02 -.151E-02 -.136E+01 0.148E+01 0.268E-05 -.479E-03 0.372E-04 -.237E+01 0.281E+02 0.347E+00 0.231E+01 -.275E+02 0.494E-02 0.639E-01 -.662E+00 -.344E+00 0.222E-05 0.678E-04 -.379E-04 -.282E+01 0.210E+03 -.521E+02 0.282E+01 -.209E+03 0.536E+02 -.515E-02 -.113E+01 -.154E+01 -.543E-06 -.440E-03 0.557E-04 0.126E+02 -.345E+03 -.246E+02 -.161E+02 0.346E+03 0.229E+02 0.350E+01 -.820E+00 0.176E+01 -.132E-03 0.197E-02 -.716E-03 -.228E+02 -.191E+03 0.210E+02 0.268E+02 0.186E+03 -.345E+01 -.403E+01 0.560E+01 -.176E+02 0.134E-03 0.205E-02 0.416E-03 -.323E+00 -.448E+03 -.551E+01 0.224E+02 0.469E+03 0.119E+02 -.221E+02 -.215E+02 -.643E+01 0.334E-04 0.121E-02 0.220E-03 0.259E+02 0.620E+03 0.502E+02 -.496E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.630E+01 -.305E-04 -.431E-03 0.149E-03 0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.653E+01 -.383E-04 -.669E-03 -.311E-03 -.304E+01 -.430E+03 0.788E+01 0.261E+02 0.451E+03 -.143E+02 -.231E+02 -.206E+02 0.647E+01 0.101E-03 0.119E-02 -.899E-04 -.188E+02 -.354E+03 -.833E+02 0.535E+02 0.361E+03 0.772E+02 -.347E+02 -.631E+01 0.609E+01 0.476E-04 0.166E-02 -.529E-03 0.263E+02 0.622E+03 0.506E+02 -.502E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.644E+01 -.313E-04 -.967E-03 -.167E-03 0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.595E+01 -.354E-04 -.678E-03 0.320E-03 0.431E+02 -.313E+03 0.461E+02 -.702E+02 0.313E+03 -.241E+02 0.270E+02 -.966E-02 -.220E+02 -.132E-03 0.195E-02 0.378E-03 -.467E+02 -.444E+03 -.244E+02 0.689E+02 0.465E+03 0.304E+02 -.222E+02 -.214E+02 -.598E+01 -.208E-05 0.140E-02 0.242E-03 0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.623E+01 -.424E-04 -.418E-03 0.148E-03 0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.650E+01 -.415E-04 -.688E-03 -.311E-03 -.456E+02 -.449E+03 0.572E+01 0.680E+02 0.469E+03 -.121E+02 -.224E+02 -.207E+02 0.636E+01 -.476E-04 0.113E-02 -.104E-03 -.684E+01 -.201E+03 -.104E+02 0.616E+01 0.197E+03 -.735E+01 0.632E+00 0.461E+01 0.177E+02 -.247E-04 0.192E-02 -.594E-03 0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.644E+01 -.429E-04 -.962E-03 -.165E-03 0.261E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.602E+01 -.300E-04 -.698E-03 0.326E-03 0.399E+02 -.851E+02 0.312E+02 -.450E+02 0.859E+02 -.357E+02 0.509E+01 -.870E+00 0.450E+01 0.154E-05 0.197E-03 0.199E-04 -.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.819E+00 -.466E+01 -.203E-04 -.936E-04 0.281E-04 -.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 -.490E-05 -.147E-03 -.486E-04 0.421E+02 -.858E+02 -.292E+02 -.473E+02 0.869E+02 0.337E+02 0.516E+01 -.110E+01 -.446E+01 0.288E-04 0.203E-03 -.515E-05 0.513E+02 -.115E+03 -.551E+01 -.575E+02 0.120E+03 0.365E+01 0.612E+01 -.520E+01 0.187E+01 -.418E-05 0.331E-03 -.869E-04 -.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 0.396E-05 -.161E-03 -.395E-04 -.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.852E+00 0.465E+01 0.369E-05 -.109E-03 0.495E-04 -.327E+02 -.117E+03 0.245E+02 0.381E+02 0.123E+03 -.249E+02 -.540E+01 -.594E+01 0.334E+00 -.167E-04 0.394E-03 0.558E-04 0.377E+02 -.822E+02 0.292E+02 -.429E+02 0.831E+02 -.336E+02 0.515E+01 -.905E+00 0.441E+01 0.239E-05 0.228E-03 0.158E-04 -.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.832E+00 -.467E+01 0.286E-05 -.993E-04 0.465E-04 -.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.858E+00 0.470E+01 0.163E-05 -.149E-03 -.556E-04 0.348E+02 -.854E+02 -.334E+02 -.399E+02 0.864E+02 0.379E+02 0.505E+01 -.102E+01 -.444E+01 -.369E-05 0.210E-03 -.101E-05 -.416E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.101E-04 -.164E-03 -.354E-04 -.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.832E+00 0.466E+01 0.352E-05 -.111E-03 0.470E-04 0.195E+02 -.127E+03 -.231E+02 -.198E+02 0.132E+03 0.234E+02 0.408E+00 -.528E+01 -.358E+00 0.315E-03 0.974E-03 -.430E-03 0.254E+02 -.473E+03 -.355E+02 -.264E+02 0.474E+03 0.365E+02 0.756E+00 -.595E+00 -.846E+00 0.590E-03 0.379E-02 -.907E-03 -.213E+03 -.755E+03 -.577E+02 0.255E+03 0.769E+03 0.503E+02 -.415E+02 -.143E+02 0.738E+01 -.711E-03 0.319E-02 -.117E-02 -.216E+02 -.754E+03 0.343E+03 0.289E+02 0.773E+03 -.386E+03 -.713E+01 -.187E+02 0.438E+02 0.102E-02 0.342E-02 0.178E-02 0.437E+02 -.786E+03 -.333E+03 -.525E+02 0.803E+03 0.376E+03 0.868E+01 -.170E+02 -.435E+02 -.273E-04 0.261E-02 -.149E-02 0.197E+03 -.742E+03 0.467E+02 -.236E+03 0.754E+03 -.402E+02 0.390E+02 -.120E+02 -.657E+01 0.360E-03 0.300E-02 0.258E-03 0.117E+03 -.843E+03 -.171E+03 -.121E+03 0.857E+03 0.177E+03 0.398E+01 -.137E+02 -.594E+01 0.413E-02 -.487E-03 -.559E-02 -.179E+03 -.737E+03 0.262E+03 0.185E+03 0.737E+03 -.270E+03 -.611E+01 0.614E+00 0.849E+01 -.190E-02 0.232E-02 0.329E-02 ----------------------------------------------------------------------------------------------- -.656E+02 0.152E+02 0.111E+02 0.227E-12 0.216E-11 0.568E-13 0.656E+02 -.152E+02 -.111E+02 0.391E-02 0.295E-01 -.477E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50119 7.77783 0.68282 0.002978 0.007107 0.006223 6.50508 9.75460 4.82042 -0.000850 0.014818 -0.005868 0.75369 7.77557 2.09105 0.002175 0.005235 0.001773 0.75591 9.70489 3.44453 -0.000791 0.011175 0.016628 6.55755 13.70643 4.73156 0.011547 -0.022294 -0.012125 0.79493 13.61527 3.33502 -0.023230 -0.027144 -0.001324 6.51235 11.61846 0.70186 0.007688 -0.008798 0.021812 6.47570 5.80838 4.79186 0.002057 -0.001852 -0.007126 0.76449 11.61266 2.09411 -0.016305 -0.012692 -0.023946 0.72736 5.78915 3.40212 0.002603 -0.001105 0.011152 2.54858 16.64956 5.73576 -0.095374 -0.159027 0.000056 6.50445 7.79248 6.11827 0.002569 -0.000205 0.008668 6.50687 9.71662 10.17754 0.008553 0.027983 -0.012087 0.75749 7.80533 7.51900 0.004156 0.009669 -0.002083 0.76284 9.78782 8.80357 -0.007201 -0.003381 0.006038 6.51215 13.61502 10.28040 0.015378 -0.006958 0.009345 0.77427 13.72247 8.92466 -0.007868 -0.072430 0.060852 6.51501 11.75294 6.09626 -0.002381 -0.011925 -0.000025 6.47559 5.78771 10.21631 0.001749 -0.004920 -0.011990 0.75976 11.78764 7.51436 -0.001942 -0.025824 -0.016476 0.72900 5.80945 8.83107 0.001589 0.006770 0.000586 2.66969 7.77739 0.68312 -0.004014 -0.003919 0.004244 2.67301 9.75920 4.81917 0.000205 -0.010892 -0.017322 4.58537 7.77696 2.09031 -0.002898 0.010077 0.004435 4.59047 9.70571 3.44463 0.000440 0.035408 0.008719 2.71689 13.67443 4.70062 -0.016702 0.092249 0.066524 4.64432 13.63700 3.34536 0.021093 -0.019860 0.016737 2.68476 11.60870 0.71881 0.007085 -0.039729 0.049217 2.64400 5.80355 4.79028 -0.000915 0.008631 -0.003458 4.60436 11.62460 2.10590 0.029413 -0.003431 -0.043437 4.56003 5.79202 3.40239 -0.001019 -0.006900 0.010732 2.67132 7.79180 6.11507 -0.000376 0.001697 0.004041 2.67812 9.71778 10.18237 -0.007951 0.003222 -0.015893 4.58702 7.79883 7.51629 -0.002263 -0.006674 -0.010950 4.59087 9.77347 8.80158 0.005786 -0.012962 0.016322 2.67072 13.59207 10.30896 0.053412 -0.020981 0.004704 4.57371 13.66536 8.93061 0.049841 -0.013935 0.004002 2.67549 11.75463 6.09963 -0.001207 -0.065976 0.020726 2.64442 5.78685 10.21707 -0.001508 -0.003768 -0.009894 4.59519 11.75894 7.50285 -0.003766 -0.019565 0.008255 4.55994 5.80674 8.83011 -0.002845 -0.001436 0.003147 4.57363 16.69021 8.05265 -0.002378 -0.048074 0.030109 2.72753 15.01771 5.65435 -0.018567 0.093248 -0.010773 0.85435 14.93463 2.29421 -0.001621 0.013506 -0.001951 2.55982 4.50425 5.86432 0.003116 0.010086 -0.001019 0.64167 4.47960 2.34058 0.002530 0.001288 0.002212 2.77895 14.90953 0.50647 0.009617 0.024782 0.024605 0.98910 15.17225 8.16536 -0.092826 -0.016503 -0.007783 2.55841 4.48071 0.44514 0.003501 -0.000462 -0.001206 0.64420 4.52191 7.74320 0.003865 0.002678 0.004145 6.54053 15.04061 5.70489 -0.043348 -0.025097 0.018438 4.70693 14.94317 2.29209 0.006216 0.012782 0.004820 6.39005 4.51065 5.86732 0.002602 -0.002103 -0.001122 4.47558 4.48347 2.33996 0.002117 -0.004207 0.001158 6.60282 14.93190 0.48477 0.012746 0.036407 0.005872 4.55878 15.05316 8.05628 -0.047507 0.013484 -0.012140 6.39089 4.48168 0.44428 0.000697 -0.001771 -0.000348 4.47487 4.51654 7.74570 0.004118 -0.001890 0.002004 0.09054 15.02733 1.63902 -0.012711 0.002612 0.000882 7.15074 4.42656 6.51912 0.001918 -0.000798 0.001050 1.40046 4.39068 1.68895 0.001638 -0.001444 -0.001228 2.01196 15.03482 1.14948 -0.018844 0.012380 0.019345 0.24271 15.76457 7.95310 -0.079057 0.047139 0.013344 7.14928 4.39325 1.09666 0.001363 -0.002023 0.001539 1.40613 4.43286 7.09333 0.000252 -0.000406 0.000435 7.21834 15.74736 5.64077 -0.010899 0.041614 -0.038222 3.93321 15.04036 1.64863 -0.007357 0.008509 0.001327 3.31982 4.41857 6.51647 0.001545 0.003508 0.000243 5.23388 4.39478 1.68772 0.002271 -0.002634 -0.002161 5.83900 15.04629 1.13792 -0.006775 -0.004647 -0.009036 3.31713 4.39306 1.09705 0.002184 -0.002416 0.002641 5.23612 4.43037 7.09469 0.002411 -0.001087 -0.001197 3.38667 18.39742 7.03585 0.072674 -0.427616 -0.108299 3.46759 17.31908 6.96234 -0.157354 -0.140544 0.114748 6.11171 17.09495 7.80790 0.074919 -0.010842 -0.072160 2.77502 17.21437 4.26189 0.133829 0.025550 -0.012047 4.29229 17.22454 9.53173 -0.029991 -0.026824 0.089767 0.95872 16.92400 5.95141 0.025575 -0.041941 -0.049491 3.44886 19.85575 6.98750 0.227848 0.302880 -0.333233 4.42784 19.40725 5.58399 -0.099227 0.465419 0.153802 ----------------------------------------------------------------------------------- total drift: 0.021194 0.013033 0.003304 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1849216531 eV energy without entropy= -444.1498510628 energy(sigma->0) = -444.17323146 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.924 0.166 1.794 6 0.710 0.927 0.152 1.789 7 0.726 0.936 0.059 1.720 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.628 0.949 0.476 2.054 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.920 0.060 1.703 16 0.711 0.925 0.152 1.787 17 0.706 0.925 0.166 1.796 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.914 0.055 1.695 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.716 26 0.704 0.919 0.169 1.792 27 0.710 0.923 0.152 1.786 28 0.726 0.942 0.060 1.727 29 0.706 0.914 0.148 1.769 30 0.726 0.935 0.058 1.719 31 0.706 0.917 0.148 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.710 0.933 0.154 1.797 37 0.704 0.921 0.172 1.797 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.629 0.958 0.487 2.074 43 1.236 2.971 0.005 4.212 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.246 2.942 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.977 0.005 4.218 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.005 0.000 0.137 74 0.963 2.260 0.007 3.230 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.752 0.006 5.231 78 1.471 3.756 0.005 5.232 79 1.499 3.576 0.003 5.078 80 1.503 3.548 0.002 5.053 -------------------------------------------------- tot 61.82 110.38 5.01 177.21 total amount of memory used by VASP MPI-rank0 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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): 787.775 User time (sec): 785.795 System time (sec): 1.980 Elapsed time (sec): 787.911 Maximum memory used (kb): 1605328. Average memory used (kb): N/A Minor page faults: 182732 Major page faults: 0 Voluntary context switches: 8590