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 18:18:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.850 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.384 0.318- 2 2.34 9 2.35 23 2.35 3 2.36 5 0.856 0.541 0.437- 51 1.67 6 2.36 27 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.066- 13 2.35 9 2.35 30 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 28 2.34 4 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.317 0.655 0.521- 76 1.60 43 1.60 78 1.61 74 1.79 12 0.849 0.308 0.566- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 35 2.35 7 2.35 15 2.35 1 2.37 14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40 16 0.850 0.538 0.948- 55 1.69 37 2.35 17 2.36 7 2.37 17 0.104 0.543 0.825- 48 1.65 36 2.34 16 2.36 20 2.42 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.40 17 2.42 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.064- 33 2.37 24 2.37 3 2.37 39 2.39 23 0.349 0.386 0.443- 4 2.35 25 2.35 32 2.37 38 2.38 24 0.599 0.308 0.192- 25 2.37 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 2 2.35 30 2.35 23 2.35 24 2.37 26 0.355 0.538 0.430- 43 1.70 27 2.34 6 2.34 38 2.37 27 0.608 0.539 0.309- 52 1.69 26 2.34 5 2.36 30 2.37 28 0.352 0.459 0.069- 36 2.34 9 2.34 33 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.602 0.459 0.194- 25 2.35 28 2.35 7 2.35 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40 33 0.350 0.384 0.939- 28 2.35 35 2.35 15 2.35 22 2.37 34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.350 0.536 0.952- 47 1.69 17 2.34 37 2.34 28 2.34 37 0.597 0.539 0.826- 56 1.68 36 2.34 16 2.35 40 2.38 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.464 0.690- 38 2.36 18 2.36 37 2.38 35 2.39 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.603 0.659 0.739- 77 1.58 75 1.59 56 1.63 74 1.80 43 0.357 0.593 0.519- 11 1.60 26 1.70 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.142 0.602 0.769- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.857 0.592 0.533- 66 0.98 5 1.67 52 0.614 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.595 0.743- 42 1.63 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.105- 47 1.01 63 0.052 0.620 0.721- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.621 0.520- 51 0.98 67 0.514 0.594 0.152- 52 1.01 68 0.434 0.175 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 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.753 0.657- 79 1.01 74 0.473 0.688 0.617- 80 1.45 11 1.79 42 1.80 75 0.796 0.680 0.717- 42 1.59 76 0.312 0.680 0.385- 11 1.60 77 0.540 0.683 0.867- 42 1.58 78 0.126 0.670 0.573- 11 1.61 79 0.430 0.792 0.667- 73 1.01 80 0.600 0.700 0.522- 74 1.45 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) 0.849120890 0.307626250 0.063541970 0.849873640 0.385165660 0.443792880 0.099061950 0.307443060 0.192070460 0.099103450 0.383568570 0.318390130 0.856305970 0.540648340 0.436961460 0.102964370 0.537663180 0.307334620 0.849872910 0.458909630 0.066146610 0.845333490 0.229691450 0.441969040 0.099903240 0.458676600 0.191808600 0.095162920 0.228947970 0.314066310 0.316696500 0.655180880 0.520585600 0.849399410 0.307984280 0.565598450 0.849461760 0.384164780 0.938212610 0.099349710 0.308955840 0.693373340 0.100091430 0.387406280 0.813639440 0.849884150 0.537752210 0.948200470 0.104048430 0.543007020 0.825199830 0.850959510 0.463837960 0.563633260 0.845316490 0.228941810 0.942411060 0.099773210 0.466518760 0.691631070 0.095522250 0.229950570 0.815193450 0.349128680 0.307649710 0.063598750 0.349010500 0.385643130 0.443382850 0.599095790 0.307707660 0.192098560 0.599899820 0.383797070 0.318956640 0.354898260 0.537928160 0.429734870 0.607799180 0.538930450 0.308984670 0.351539950 0.458514890 0.068710640 0.345230790 0.229560460 0.441759650 0.601749470 0.459476600 0.193868340 0.595348300 0.229264870 0.314149840 0.348912020 0.308091070 0.565171680 0.350104790 0.384356430 0.939002560 0.599034010 0.308374040 0.692803760 0.599446380 0.386291660 0.813434110 0.349533330 0.536420900 0.951917790 0.597044760 0.538712360 0.825542260 0.349699730 0.464314140 0.564181920 0.345512240 0.228917010 0.942553350 0.600494640 0.464461470 0.690277880 0.595324280 0.229636510 0.814939900 0.602509320 0.659178170 0.739166670 0.357188980 0.593013620 0.518766660 0.111411870 0.590130870 0.211691970 0.334575170 0.178064890 0.540575170 0.084212590 0.177132040 0.216171330 0.364449140 0.589125560 0.046223150 0.142060150 0.602497320 0.768664420 0.334351310 0.177275710 0.040888660 0.084563080 0.179175120 0.714400850 0.857374080 0.592397480 0.533087660 0.613685630 0.591392790 0.213401940 0.834316150 0.178260660 0.540903580 0.584577300 0.177531120 0.216076790 0.860993820 0.590243000 0.044065760 0.593771860 0.595017090 0.742932700 0.834478860 0.177303430 0.040730500 0.584459020 0.178671130 0.714721940 0.012127110 0.593159090 0.150251250 0.933434140 0.175246410 0.601333820 0.183117100 0.173836840 0.155785300 0.263900840 0.593628970 0.105419950 0.052399060 0.619820120 0.720829110 0.933349190 0.173959340 0.101130170 0.183954010 0.175734750 0.654303400 0.940430910 0.621101930 0.519610680 0.513616640 0.593682460 0.152428410 0.433625690 0.174848830 0.600981960 0.683453230 0.174186750 0.155695590 0.762112670 0.594014490 0.104929820 0.433254890 0.174032650 0.101274720 0.683699020 0.175451450 0.654420820 0.431277270 0.752890360 0.656696340 0.472880060 0.687613010 0.617113520 0.796106550 0.679799920 0.716649800 0.311924770 0.680010320 0.384992040 0.539797040 0.682587640 0.866973180 0.126251580 0.669780030 0.573260200 0.429968810 0.792486150 0.666567160 0.600371210 0.700063110 0.522303640 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) 0.84912089 0.30762625 0.06354197 0.84987364 0.38516566 0.44379288 0.09906195 0.30744306 0.19207046 0.09910345 0.38356857 0.31839013 0.85630597 0.54064834 0.43696146 0.10296437 0.53766318 0.30733462 0.84987291 0.45890963 0.06614661 0.84533349 0.22969145 0.44196904 0.09990324 0.45867660 0.19180860 0.09516292 0.22894797 0.31406631 0.31669650 0.65518088 0.52058560 0.84939941 0.30798428 0.56559845 0.84946176 0.38416478 0.93821261 0.09934971 0.30895584 0.69337334 0.10009143 0.38740628 0.81363944 0.84988415 0.53775221 0.94820047 0.10404843 0.54300702 0.82519983 0.85095951 0.46383796 0.56363326 0.84531649 0.22894181 0.94241106 0.09977321 0.46651876 0.69163107 0.09552225 0.22995057 0.81519345 0.34912868 0.30764971 0.06359875 0.34901050 0.38564313 0.44338285 0.59909579 0.30770766 0.19209856 0.59989982 0.38379707 0.31895664 0.35489826 0.53792816 0.42973487 0.60779918 0.53893045 0.30898467 0.35153995 0.45851489 0.06871064 0.34523079 0.22956046 0.44175965 0.60174947 0.45947660 0.19386834 0.59534830 0.22926487 0.31414984 0.34891202 0.30809107 0.56517168 0.35010479 0.38435643 0.93900256 0.59903401 0.30837404 0.69280376 0.59944638 0.38629166 0.81343411 0.34953333 0.53642090 0.95191779 0.59704476 0.53871236 0.82554226 0.34969973 0.46431414 0.56418192 0.34551224 0.22891701 0.94255335 0.60049464 0.46446147 0.69027788 0.59532428 0.22963651 0.81493990 0.60250932 0.65917817 0.73916667 0.35718898 0.59301362 0.51876666 0.11141187 0.59013087 0.21169197 0.33457517 0.17806489 0.54057517 0.08421259 0.17713204 0.21617133 0.36444914 0.58912556 0.04622315 0.14206015 0.60249732 0.76866442 0.33435131 0.17727571 0.04088866 0.08456308 0.17917512 0.71440085 0.85737408 0.59239748 0.53308766 0.61368563 0.59139279 0.21340194 0.83431615 0.17826066 0.54090358 0.58457730 0.17753112 0.21607679 0.86099382 0.59024300 0.04406576 0.59377186 0.59501709 0.74293270 0.83447886 0.17730343 0.04073050 0.58445902 0.17867113 0.71472194 0.01212711 0.59315909 0.15025125 0.93343414 0.17524641 0.60133382 0.18311710 0.17383684 0.15578530 0.26390084 0.59362897 0.10541995 0.05239906 0.61982012 0.72082911 0.93334919 0.17395934 0.10113017 0.18395401 0.17573475 0.65430340 0.94043091 0.62110193 0.51961068 0.51361664 0.59368246 0.15242841 0.43362569 0.17484883 0.60098196 0.68345323 0.17418675 0.15569559 0.76211267 0.59401449 0.10492982 0.43325489 0.17403265 0.10127472 0.68369902 0.17545145 0.65442082 0.43127727 0.75289036 0.65669634 0.47288006 0.68761301 0.61711352 0.79610655 0.67979992 0.71664980 0.31192477 0.68001032 0.38499204 0.53979704 0.68258764 0.86697318 0.12625158 0.66978003 0.57326020 0.42996881 0.79248615 0.66656716 0.60037121 0.70006311 0.52230364 position of ions in cartesian coordinates (Angst): 6.50689829 7.79100393 0.68862085 6.51266669 9.75478254 4.80949883 0.75912163 7.78636443 2.08151751 0.75943965 9.71433432 3.45047662 6.56195828 13.69256799 4.73546495 0.78902626 13.61696523 3.33066518 6.51266110 11.62243707 0.71684801 6.47787507 5.81721160 4.78973340 0.76556852 11.61653531 2.07867967 0.72924297 5.79838208 3.40361826 2.42687695 16.59324200 5.64172150 6.50903262 7.80007147 6.12953746 6.50951041 9.72943405 10.16765399 0.76132676 7.82467740 7.51426716 0.76701064 9.81152893 8.81762216 6.51274723 13.61922002 10.27589503 0.79733352 13.75230439 8.94290511 6.52098782 11.74725294 6.10824018 6.47774479 5.79822607 10.21315368 0.76457209 11.81514742 7.49538573 0.73199655 5.82377413 8.83446337 2.67540799 7.79159809 0.68923619 2.67450236 9.76687504 4.80505522 4.59093095 7.79306574 2.08182204 4.59709231 9.72012135 3.45661604 2.71962086 13.62367617 4.65714852 4.65762590 13.64906036 3.34854720 2.69388579 11.61243981 0.74463507 2.64553807 5.81389412 4.78746418 4.61126636 11.63679627 2.10100161 4.56221356 5.80640795 3.40452350 2.67374770 7.80277606 6.12491244 2.68288802 9.73428782 10.17621488 4.59045752 7.80994261 7.50809448 4.59361755 9.78329984 8.81539694 2.67850886 13.58550300 10.31618059 4.57521370 13.64353697 8.94661611 2.67978400 11.75931277 6.11418615 2.64769485 5.79759798 10.21469572 4.60165048 11.76304408 7.48072086 4.56202949 5.81582018 8.83171558 4.61708917 16.69447817 8.01054139 2.73717487 15.01878154 5.62200917 0.85376030 14.94577244 2.29416092 2.56388299 4.50970702 5.85835367 0.64532950 4.48608147 2.34270491 2.79281020 14.92031176 0.50093229 1.08862114 15.25896763 8.33021617 2.56216752 4.48972009 0.44312104 0.64801534 4.53782492 7.74214776 6.57014331 15.00317706 5.77720957 4.70273435 14.97773208 2.31269231 6.39344809 4.51466513 5.86191273 4.47967431 4.49618865 2.34168035 6.59788174 14.94861227 0.47755210 4.55013314 15.06952182 8.05135483 6.39469495 4.49042213 0.44140702 4.47876792 4.52506077 7.74562749 0.09293126 15.02246575 1.62831186 7.15299916 4.43832563 6.51681095 1.40324465 4.40262658 1.68828580 2.02229853 15.03436602 1.14246341 0.40153924 15.69768832 7.81181248 7.15234818 4.40572904 1.09597395 1.40965797 4.45069343 7.09085606 7.20661611 15.73015170 5.63115604 3.93589567 15.03572072 1.65190631 3.32291703 4.42825644 6.51299776 5.23737045 4.41148847 1.68731359 5.84014560 15.04412978 1.13715174 3.32007555 4.40758570 1.09754047 5.23925396 4.44351851 7.09212858 3.30492085 19.06785184 7.11678898 3.62372719 17.41462461 6.68781967 6.10064410 17.21674873 7.76652021 2.39031070 17.22207737 4.17225884 4.13651870 17.28735109 9.39561376 0.96747848 16.96298300 6.21256984 3.29489399 20.07066273 7.22376162 4.60070462 17.72993834 5.66034035 -------------------------------------------------------------------------------------------------------- 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 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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 2367 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) : 0.2099962E+04 (-0.1160250E+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 = 23396.27933554 -Hartree energ DENC = -37575.48148933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30094160 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03125471 eigenvalues EBANDS = -531.19279269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.96209331 eV energy without entropy = 2099.99334801 energy(sigma->0) = 2099.97251154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2237986E+04 (-0.2149956E+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 = 23396.27933554 -Hartree energ DENC = -37575.48148933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30094160 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00678891 eigenvalues EBANDS = -2769.21715446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.02422485 eV energy without entropy = -138.03101376 energy(sigma->0) = -138.02648782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3243331E+03 (-0.3211632E+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 = 23396.27933554 -Hartree energ DENC = -37575.48148933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30094160 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343290 eigenvalues EBANDS = -3093.54685204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.35727844 eV energy without entropy = -462.36071134 energy(sigma->0) = -462.35842274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1234754E+02 (-0.1229317E+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 = 23396.27933554 -Hartree energ DENC = -37575.48148933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30094160 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00364553 eigenvalues EBANDS = -3105.89460222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.70481598 eV energy without entropy = -474.70846151 energy(sigma->0) = -474.70603116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4581990E+00 (-0.4576809E+00) number of electron 325.9999954 magnetization augmentation part 11.8116336 magnetization Broyden mixing: rms(total) = 0.41998E+01 rms(broyden)= 0.41957E+01 rms(prec ) = 0.43544E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -37575.48148933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30094160 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00365513 eigenvalues EBANDS = -3106.35281079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.16301495 eV energy without entropy = -475.16667009 energy(sigma->0) = -475.16423333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2925992E+02 (-0.1258328E+02) number of electron 325.9999950 magnetization augmentation part 9.4675778 magnetization Broyden mixing: rms(total) = 0.24758E+01 rms(broyden)= 0.24749E+01 rms(prec ) = 0.25026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -37966.13404017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13332311 PAW double counting = 19867.93028223 -19198.44880748 entropy T*S EENTRO = 0.00427392 eigenvalues EBANDS = -2705.54933745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90309609 eV energy without entropy = -445.90737001 energy(sigma->0) = -445.90452073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1568448E+00 (-0.1591425E+01) number of electron 325.9999950 magnetization augmentation part 8.9084433 magnetization Broyden mixing: rms(total) = 0.10487E+01 rms(broyden)= 0.10485E+01 rms(prec ) = 0.10738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1971 1.1971 1.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38032.91744583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.94285584 PAW double counting = 28164.94892820 -27495.47974551 entropy T*S EENTRO = 0.00348253 eigenvalues EBANDS = -2644.71922588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05994090 eV energy without entropy = -446.06342343 energy(sigma->0) = -446.06110174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5088654E+00 (-0.1856854E+00) number of electron 325.9999952 magnetization augmentation part 9.1368897 magnetization Broyden mixing: rms(total) = 0.44761E+00 rms(broyden)= 0.44757E+00 rms(prec ) = 0.46123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4759 1.0395 1.0395 2.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38046.28514039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.82007898 PAW double counting = 31473.50176832 -30803.76797206 entropy T*S EENTRO = 0.00328923 eigenvalues EBANDS = -2632.98430934 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.55107550 eV energy without entropy = -445.55436474 energy(sigma->0) = -445.55217192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5347211E-01 (-0.5321331E-01) number of electron 325.9999952 magnetization augmentation part 9.1931605 magnetization Broyden mixing: rms(total) = 0.85173E-01 rms(broyden)= 0.85143E-01 rms(prec ) = 0.90648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 2.5117 1.0975 1.0975 1.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38092.85738172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00344183 PAW double counting = 34524.49236171 -33854.98230320 entropy T*S EENTRO = 0.00331989 eigenvalues EBANDS = -2590.31825166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49760340 eV energy without entropy = -445.50092329 energy(sigma->0) = -445.49871003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.8736821E-02 (-0.1343450E-01) number of electron 325.9999951 magnetization augmentation part 9.1479635 magnetization Broyden mixing: rms(total) = 0.51169E-01 rms(broyden)= 0.51124E-01 rms(prec ) = 0.54917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4532 2.4061 1.7292 0.9872 1.0717 1.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38103.52506787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76244282 PAW double counting = 34910.68890149 -34241.13097930 entropy T*S EENTRO = 0.00331039 eigenvalues EBANDS = -2580.46615750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50634022 eV energy without entropy = -445.50965061 energy(sigma->0) = -445.50744368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3882639E-02 (-0.1959703E-02) number of electron 325.9999952 magnetization augmentation part 9.1622223 magnetization Broyden mixing: rms(total) = 0.18585E-01 rms(broyden)= 0.18572E-01 rms(prec ) = 0.22529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 2.5569 1.9390 1.1692 0.9719 1.0554 1.0554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38101.96945393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61569519 PAW double counting = 34753.61589741 -34083.93969823 entropy T*S EENTRO = 0.00329250 eigenvalues EBANDS = -2581.99716554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51022286 eV energy without entropy = -445.51351536 energy(sigma->0) = -445.51132036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2791644E-02 (-0.6231902E-03) number of electron 325.9999952 magnetization augmentation part 9.1657136 magnetization Broyden mixing: rms(total) = 0.10994E-01 rms(broyden)= 0.10989E-01 rms(prec ) = 0.14421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 2.7637 2.4107 0.9296 1.1023 1.1023 1.0549 1.0549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38104.42918095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78199850 PAW double counting = 34749.26723300 -34079.59164934 entropy T*S EENTRO = 0.00329050 eigenvalues EBANDS = -2579.70591596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51301450 eV energy without entropy = -445.51630500 energy(sigma->0) = -445.51411133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2409554E-02 (-0.2659640E-03) number of electron 325.9999952 magnetization augmentation part 9.1607984 magnetization Broyden mixing: rms(total) = 0.63058E-02 rms(broyden)= 0.62994E-02 rms(prec ) = 0.89646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 2.6866 2.2621 1.1423 1.0108 1.1051 1.1051 1.0225 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38105.92151345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87228989 PAW double counting = 34731.29309608 -34061.60893823 entropy T*S EENTRO = 0.00328586 eigenvalues EBANDS = -2578.31485395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51542405 eV energy without entropy = -445.51870992 energy(sigma->0) = -445.51651934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1079445E-02 (-0.5134875E-04) number of electron 325.9999952 magnetization augmentation part 9.1629194 magnetization Broyden mixing: rms(total) = 0.46576E-02 rms(broyden)= 0.46557E-02 rms(prec ) = 0.72618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4360 2.8397 1.9994 1.9994 1.0294 1.0294 1.1214 1.1214 0.9795 0.8040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38105.77277971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86885355 PAW double counting = 34725.17190939 -34055.49154286 entropy T*S EENTRO = 0.00328579 eigenvalues EBANDS = -2578.45743940 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51650350 eV energy without entropy = -445.51978929 energy(sigma->0) = -445.51759876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2425745E-02 (-0.5296491E-04) number of electron 325.9999952 magnetization augmentation part 9.1621253 magnetization Broyden mixing: rms(total) = 0.30786E-02 rms(broyden)= 0.30765E-02 rms(prec ) = 0.47935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 3.5250 2.4712 2.2224 1.0249 1.0249 1.0685 1.0685 1.1515 0.9126 0.7365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38106.16597767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90554877 PAW double counting = 34716.51831520 -34046.85089525 entropy T*S EENTRO = 0.00328532 eigenvalues EBANDS = -2578.09041536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51892924 eV energy without entropy = -445.52221456 energy(sigma->0) = -445.52002435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2068334E-02 (-0.4121844E-04) number of electron 325.9999952 magnetization augmentation part 9.1632029 magnetization Broyden mixing: rms(total) = 0.26391E-02 rms(broyden)= 0.26376E-02 rms(prec ) = 0.33800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5522 3.9470 2.5948 2.3393 1.0366 1.0366 1.0656 1.0656 1.1955 1.0064 1.0064 0.7802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38105.95442821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90344349 PAW double counting = 34705.35742317 -34035.68940370 entropy T*S EENTRO = 0.00328392 eigenvalues EBANDS = -2578.30252599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52099758 eV energy without entropy = -445.52428150 energy(sigma->0) = -445.52209222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1083870E-02 (-0.2896774E-04) number of electron 325.9999952 magnetization augmentation part 9.1649336 magnetization Broyden mixing: rms(total) = 0.20581E-02 rms(broyden)= 0.20562E-02 rms(prec ) = 0.24315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5882 4.5818 2.6405 2.1892 1.3457 1.3457 1.0187 1.0187 1.1305 1.0287 0.8723 0.9435 0.9435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38105.55035686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89487962 PAW double counting = 34711.82057387 -34042.14837966 entropy T*S EENTRO = 0.00328399 eigenvalues EBANDS = -2578.70329215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52208145 eV energy without entropy = -445.52536544 energy(sigma->0) = -445.52317611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.4750938E-03 (-0.1021453E-04) number of electron 325.9999952 magnetization augmentation part 9.1643045 magnetization Broyden mixing: rms(total) = 0.18443E-02 rms(broyden)= 0.18431E-02 rms(prec ) = 0.20591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6859 5.5641 2.9054 2.3963 2.1203 1.0109 1.0109 1.0100 1.0100 1.0410 1.0410 1.0391 0.9126 0.8558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38105.35152436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89660303 PAW double counting = 34719.44953078 -34049.77776450 entropy T*S EENTRO = 0.00328394 eigenvalues EBANDS = -2578.90389519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52255654 eV energy without entropy = -445.52584048 energy(sigma->0) = -445.52365119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2506140E-03 (-0.5704111E-05) number of electron 325.9999952 magnetization augmentation part 9.1642865 magnetization Broyden mixing: rms(total) = 0.10523E-02 rms(broyden)= 0.10516E-02 rms(prec ) = 0.11781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 5.9557 2.9172 2.3324 2.3324 1.0576 1.0576 1.0035 1.0035 1.0082 0.9773 0.9773 0.8311 0.9003 0.9003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38105.07474487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89226266 PAW double counting = 34723.52849193 -34053.85732831 entropy T*S EENTRO = 0.00328429 eigenvalues EBANDS = -2579.17598262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52280716 eV energy without entropy = -445.52609145 energy(sigma->0) = -445.52390192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.5802344E-04 (-0.3822471E-05) number of electron 325.9999952 magnetization augmentation part 9.1639109 magnetization Broyden mixing: rms(total) = 0.91579E-03 rms(broyden)= 0.91501E-03 rms(prec ) = 0.10093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6500 6.2783 3.0420 2.3622 2.3622 0.9303 0.9303 1.0601 1.0601 1.0308 1.0308 1.0475 1.0475 0.9126 0.9126 0.7433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38105.00300005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89262617 PAW double counting = 34723.54999577 -34053.87916494 entropy T*S EENTRO = 0.00328439 eigenvalues EBANDS = -2579.24781628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52286518 eV energy without entropy = -445.52614958 energy(sigma->0) = -445.52395998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.5209660E-04 (-0.9696645E-06) number of electron 325.9999952 magnetization augmentation part 9.1639437 magnetization Broyden mixing: rms(total) = 0.56490E-03 rms(broyden)= 0.56471E-03 rms(prec ) = 0.64014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6786 6.9372 2.9937 2.3922 2.3922 1.0036 1.0036 1.3088 1.3088 1.0365 1.0365 0.9230 0.9230 1.1278 0.7766 0.8474 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38104.89511403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89140145 PAW double counting = 34723.39512291 -34053.72332692 entropy T*S EENTRO = 0.00328440 eigenvalues EBANDS = -2579.35549483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52291728 eV energy without entropy = -445.52620168 energy(sigma->0) = -445.52401208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.4301600E-04 (-0.7751741E-06) number of electron 325.9999952 magnetization augmentation part 9.1638044 magnetization Broyden mixing: rms(total) = 0.43287E-03 rms(broyden)= 0.43259E-03 rms(prec ) = 0.48702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6854 7.2049 3.1939 2.3815 2.3009 1.7396 0.9624 0.9624 1.0347 1.0347 1.0589 1.0589 1.1258 1.1258 0.9227 0.9227 0.8859 0.7363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38104.81218353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89224706 PAW double counting = 34722.66214199 -34052.99033101 entropy T*S EENTRO = 0.00328436 eigenvalues EBANDS = -2579.43932892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52296029 eV energy without entropy = -445.52624465 energy(sigma->0) = -445.52405508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.2548985E-04 (-0.2505353E-06) number of electron 325.9999952 magnetization augmentation part 9.1637854 magnetization Broyden mixing: rms(total) = 0.27508E-03 rms(broyden)= 0.27501E-03 rms(prec ) = 0.31584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 7.6033 3.3854 2.6299 2.1647 2.1647 1.0115 1.0115 1.0427 1.0427 1.2138 1.2138 0.9975 0.9975 1.0253 1.0253 0.8321 0.8109 0.8109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38104.72494782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89140492 PAW double counting = 34721.74822716 -34052.07662903 entropy T*S EENTRO = 0.00328432 eigenvalues EBANDS = -2579.52553508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52298578 eV energy without entropy = -445.52627010 energy(sigma->0) = -445.52408056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.2152750E-04 (-0.4561395E-06) number of electron 325.9999952 magnetization augmentation part 9.1638306 magnetization Broyden mixing: rms(total) = 0.19324E-03 rms(broyden)= 0.19298E-03 rms(prec ) = 0.21495E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7112 7.7324 3.6481 2.7950 2.3046 2.3046 1.0381 1.0381 1.0917 1.0917 0.9580 0.9580 1.0757 1.0514 1.0514 0.9261 0.9261 0.9042 0.8503 0.7667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38104.63619027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89071943 PAW double counting = 34720.74653309 -34051.07519058 entropy T*S EENTRO = 0.00328427 eigenvalues EBANDS = -2579.61337301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52300731 eV energy without entropy = -445.52629158 energy(sigma->0) = -445.52410207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.6648494E-05 (-0.1177656E-06) number of electron 325.9999952 magnetization augmentation part 9.1638306 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23396.27933554 -Hartree energ DENC = -38104.61072633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89082017 PAW double counting = 34720.69828975 -34051.02686757 entropy T*S EENTRO = 0.00328426 eigenvalues EBANDS = -2579.63902398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52301396 eV energy without entropy = -445.52629822 energy(sigma->0) = -445.52410871 -------------------------------------------------------------------------------------------------------- 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 -89.3016 2 -89.3381 3 -89.2989 4 -89.3138 5 -89.6673 6 -89.6258 7 -89.2137 8 -89.6526 9 -89.2170 10 -89.6480 11 -91.6695 12 -89.2608 13 -89.3193 14 -89.2800 15 -89.3920 16 -89.5683 17 -89.5903 18 -89.3405 19 -89.6419 20 -89.3761 21 -89.6542 22 -89.2952 23 -89.3609 24 -89.3015 25 -89.3166 26 -89.8448 27 -89.6088 28 -89.1763 29 -89.6574 30 -89.2176 31 -89.6466 32 -89.2691 33 -89.3214 34 -89.2700 35 -89.3692 36 -89.4841 37 -89.7804 38 -89.3847 39 -89.6405 40 -89.3902 41 -89.6504 42 -91.4558 43 -77.0595 44 -76.5179 45 -76.4673 46 -76.4694 47 -76.4389 48 -76.5519 49 -76.4686 50 -76.4714 51 -76.5411 52 -76.4928 53 -76.4598 54 -76.4682 55 -76.4935 56 -76.8042 57 -76.4698 58 -76.4616 59 -39.6919 60 -39.7720 61 -39.8028 62 -39.6898 63 -40.6530 64 -39.8024 65 -39.7753 66 -40.6346 67 -39.6457 68 -39.7797 69 -39.8023 70 -39.7169 71 -39.8032 72 -39.7682 73 -38.6431 74 -71.2099 75 -81.5611 76 -81.4728 77 -81.3979 78 -82.0841 79 -78.8114 80 -82.0372 E-fermi : -0.0918 XC(G=0): -5.5284 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5605 2.00000 2 -26.3185 2.00000 3 -25.9252 2.00000 4 -25.5271 2.00000 5 -25.4224 2.00000 6 -22.9276 2.00000 7 -21.2872 2.00000 8 -21.1987 2.00000 9 -21.1557 2.00000 10 -21.1196 2.00000 11 -20.9310 2.00000 12 -20.8267 2.00000 13 -20.7658 2.00000 14 -20.7139 2.00000 15 -20.6921 2.00000 16 -20.6703 2.00000 17 -20.6696 2.00000 18 -20.6663 2.00000 19 -20.6619 2.00000 20 -20.2321 2.00000 21 -20.1708 2.00000 22 -20.1524 2.00000 23 -16.4902 2.00000 24 -11.8801 2.00000 25 -11.2790 2.00000 26 -11.0904 2.00000 27 -10.8158 2.00000 28 -10.7765 2.00000 29 -10.6166 2.00000 30 -10.3983 2.00000 31 -10.3325 2.00000 32 -10.2297 2.00000 33 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2.00000 86 -5.9261 2.00000 87 -5.8846 2.00000 88 -5.7844 2.00000 89 -5.7243 2.00000 90 -5.6488 2.00000 91 -5.4823 2.00000 92 -5.3651 2.00000 93 -5.3409 2.00000 94 -5.2511 2.00000 95 -5.2165 2.00000 96 -5.1712 2.00000 97 -5.1027 2.00000 98 -5.0596 2.00000 99 -4.9362 2.00000 100 -4.8442 2.00000 101 -4.8288 2.00000 102 -4.7268 2.00000 103 -4.6324 2.00000 104 -4.5337 2.00000 105 -4.5219 2.00000 106 -4.4901 2.00000 107 -4.4852 2.00000 108 -4.3811 2.00000 109 -4.3147 2.00000 110 -4.2743 2.00000 111 -4.2407 2.00000 112 -4.2044 2.00000 113 -4.1977 2.00000 114 -4.1736 2.00000 115 -4.1602 2.00000 116 -4.0763 2.00000 117 -4.0578 2.00000 118 -4.0278 2.00000 119 -3.9945 2.00000 120 -3.8911 2.00000 121 -3.8816 2.00000 122 -3.7322 2.00000 123 -3.7163 2.00000 124 -3.6016 2.00000 125 -3.5877 2.00000 126 -3.4053 2.00000 127 -3.3128 2.00000 128 -3.2472 2.00000 129 -3.2385 2.00000 130 -3.2185 2.00000 131 -3.1283 2.00000 132 -3.0911 2.00000 133 -3.0530 2.00000 134 -2.9998 2.00000 135 -2.9787 2.00000 136 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-.162E+02 0.428E-03 -.147E-02 0.342E-03 0.370E+02 -.818E+03 -.529E+02 -.374E+02 0.863E+03 0.577E+02 0.423E+00 -.469E+02 -.486E+01 0.132E-03 -.654E-03 -.193E-04 -.231E+03 -.830E+03 0.315E+03 0.261E+03 0.844E+03 -.345E+03 -.295E+02 -.133E+02 0.297E+02 -.149E-03 -.149E-02 0.215E-03 ----------------------------------------------------------------------------------------------- -.588E+02 0.435E+02 0.270E+02 0.000E+00 0.455E-12 0.568E-13 0.589E+02 -.435E+02 -.270E+02 0.704E-03 -.617E-02 0.154E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50690 7.79100 0.68862 0.002276 0.009149 -0.059796 6.51267 9.75478 4.80950 -0.017301 0.016418 0.080640 0.75912 7.78636 2.08152 0.006878 0.014261 0.068471 0.75944 9.71433 3.45048 0.003417 0.005561 -0.050187 6.56196 13.69257 4.73546 -0.002236 -0.153284 -0.058887 0.78903 13.61697 3.33067 -0.072401 -0.109843 0.003964 6.51266 11.62244 0.71685 0.011787 0.018254 -0.105679 6.47788 5.81721 4.78973 0.001745 0.031153 0.007035 0.76557 11.61654 2.07868 -0.032877 -0.027481 0.059702 0.72924 5.79838 3.40362 0.004201 0.033171 0.000213 2.42688 16.59324 5.64172 0.233215 0.341020 -0.033737 6.50903 7.80007 6.12954 0.004523 0.007047 -0.066055 6.50951 9.72943 10.16765 0.023391 0.022011 0.071693 0.76133 7.82468 7.51427 0.006007 0.024983 0.077943 0.76701 9.81153 8.81762 0.001271 0.011408 -0.117441 6.51275 13.61922 10.27590 0.153242 -0.005446 -0.081635 0.79733 13.75230 8.94291 -0.076534 -0.692747 0.361663 6.52099 11.74725 6.10824 0.010201 -0.039803 -0.098598 6.47774 5.79823 10.21315 0.006060 0.028134 0.003083 0.76457 11.81515 7.49539 0.007122 0.026380 0.140447 0.73200 5.82377 8.83446 0.004348 0.046219 -0.018153 2.67541 7.79160 0.68924 -0.000660 -0.003731 -0.065571 2.67450 9.76688 4.80506 0.021697 -0.022464 0.089192 4.59093 7.79307 2.08182 -0.000035 0.033355 0.070351 4.59709 9.72012 3.45662 -0.000949 0.018250 -0.061569 2.71962 13.62368 4.65715 -0.014524 0.113720 0.094417 4.65763 13.64906 3.34855 0.062281 -0.076989 0.020933 2.69389 11.61244 0.74464 0.009891 -0.035235 -0.048177 2.64554 5.81389 4.78746 0.001083 0.045047 0.013546 4.61127 11.63680 2.10100 0.055520 -0.030972 0.019325 4.56221 5.80641 3.40452 -0.001048 0.026617 0.003347 2.67375 7.80278 6.12491 -0.003411 0.015837 -0.079209 2.68289 9.73429 10.17621 -0.021127 -0.017144 0.075255 4.59046 7.80994 7.50809 -0.006718 0.004303 0.065707 4.59362 9.78330 8.81540 -0.003682 0.004722 -0.117907 2.67851 13.58550 10.31618 0.053781 -0.109222 0.008032 4.57521 13.64354 8.94662 0.072399 0.111189 -0.102195 2.67978 11.75931 6.11419 -0.019308 -0.193705 -0.051943 2.64769 5.79760 10.21470 -0.000722 0.029820 0.004202 4.60165 11.76304 7.48072 -0.005173 -0.048605 0.135290 4.56203 5.81582 8.83172 0.001039 0.033303 -0.010191 4.61709 16.69448 8.01054 -0.125423 -0.721489 -0.141100 2.73717 15.01878 5.62201 -0.302672 0.140728 -0.148833 0.85376 14.94577 2.29416 -0.062081 0.050120 -0.071757 2.56388 4.50971 5.85835 0.018275 0.007721 0.025750 0.64533 4.48608 2.34270 0.016963 0.000077 -0.024154 2.79281 14.92031 0.50093 0.006446 0.073687 0.122402 1.08862 15.25897 8.33022 0.187772 0.101262 -0.162090 2.56217 4.48972 0.44312 0.015756 -0.006085 0.025175 0.64802 4.53782 7.74215 0.016372 -0.001291 -0.021025 6.57014 15.00318 5.77721 0.094836 0.111239 0.048086 4.70273 14.97773 2.31269 -0.044592 -0.003704 -0.039921 6.39345 4.51467 5.86191 0.016993 -0.009119 0.024209 4.47967 4.49619 2.34168 0.015793 -0.011464 -0.026839 6.59788 14.94861 0.47755 -0.014373 0.044549 0.036968 4.55013 15.06952 8.05135 0.000453 0.709537 -0.042262 6.39469 4.49042 0.44141 0.013886 -0.008729 0.026691 4.47877 4.52506 7.74563 0.018531 -0.011003 -0.025095 0.09293 15.02247 1.62831 0.040450 0.010719 0.052438 7.15300 4.43833 6.51681 -0.011727 0.000486 -0.010603 1.40324 4.40263 1.68829 -0.012759 0.002583 0.012679 2.02230 15.03437 1.14246 0.014438 0.019349 -0.005885 0.40154 15.69769 7.81181 -0.364453 0.275605 -0.149695 7.15235 4.40573 1.09597 -0.012012 0.002249 -0.012537 1.40966 4.45069 7.09086 -0.012300 0.005322 0.013961 7.20662 15.73015 5.63116 -0.187911 -0.005723 -0.066843 3.93590 15.03572 1.65191 0.022537 0.027393 0.012682 3.32292 4.42826 6.51300 -0.013648 0.008646 -0.013696 5.23737 4.41149 1.68731 -0.011119 0.001070 0.009646 5.84015 15.04413 1.13715 -0.021983 0.024760 0.021064 3.32008 4.40759 1.09754 -0.010560 0.001045 -0.010024 5.23925 4.44352 7.09213 -0.012160 0.000699 0.013769 3.30492 19.06785 7.11679 -0.028714 1.760059 0.117618 3.62373 17.41462 6.68782 -0.298435 -0.346923 0.276665 6.10064 17.21675 7.76652 -0.007963 -0.081802 0.031619 2.39031 17.22208 4.17226 0.230879 -0.127145 0.456311 4.13652 17.28735 9.39561 -0.236572 0.146173 0.046277 0.96748 16.96298 6.21257 0.046952 -0.166981 0.000334 3.29489 20.07066 7.22376 -0.034490 -1.738270 -0.127869 4.60070 17.72994 5.66034 0.569950 0.209986 -0.521635 ----------------------------------------------------------------------------------- total drift: 0.024258 0.017967 0.033496 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5230139592 eV energy without entropy= -445.5262982191 energy(sigma->0) = -445.52410871 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.927 0.057 1.707 2 0.722 0.930 0.061 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.923 0.156 1.784 6 0.707 0.933 0.152 1.792 7 0.724 0.942 0.060 1.725 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.729 10 0.706 0.916 0.148 1.770 11 0.627 0.937 0.470 2.035 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.709 0.925 0.149 1.783 17 0.706 0.929 0.164 1.798 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.772 20 0.724 0.917 0.055 1.695 21 0.706 0.915 0.148 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.926 0.057 1.707 25 0.722 0.933 0.062 1.718 26 0.710 0.915 0.146 1.771 27 0.708 0.930 0.152 1.790 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.768 30 0.723 0.943 0.060 1.726 31 0.706 0.917 0.148 1.771 32 0.724 0.927 0.057 1.708 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.709 0.941 0.153 1.802 37 0.707 0.911 0.151 1.769 38 0.722 0.930 0.058 1.709 39 0.706 0.917 0.148 1.771 40 0.722 0.926 0.057 1.705 41 0.706 0.916 0.148 1.769 42 0.625 0.938 0.475 2.037 43 1.240 2.961 0.006 4.207 44 1.247 2.932 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.249 2.944 0.011 4.204 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.187 51 1.246 2.936 0.010 4.192 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.187 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.190 56 1.236 2.961 0.005 4.202 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.187 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.153 0.006 0.000 0.160 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.126 0.006 0.000 0.132 74 1.000 2.031 0.020 3.051 75 1.474 3.751 0.006 5.231 76 1.476 3.742 0.006 5.224 77 1.476 3.749 0.006 5.230 78 1.474 3.753 0.005 5.232 79 1.473 3.724 0.006 5.203 80 1.493 3.643 0.010 5.147 -------------------------------------------------- tot 61.80 110.41 4.97 177.18 total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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): 713.851 User time (sec): 712.287 System time (sec): 1.564 Elapsed time (sec): 714.002 Maximum memory used (kb): 1573908. Average memory used (kb): N/A Minor page faults: 160849 Major page faults: 0 Voluntary context switches: 7937