vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 21:10:34 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.307- 44 1.67 9 2.35 5 2.37 26 2.38 7 0.851 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.354 0.662 0.516- 76 1.62 43 1.69 80 1.69 74 1.75 78 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.386 0.445- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.357 0.542 0.434- 43 1.62 27 2.37 6 2.38 38 2.39 27 0.610 0.539 0.308- 52 1.68 30 2.36 26 2.37 5 2.38 28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 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 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.599 0.541 0.822- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.350 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70 43 0.363 0.595 0.519- 26 1.62 11 1.69 44 0.112 0.590 0.209- 59 1.01 6 1.67 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.125 0.603 0.778- 63 0.99 17 1.62 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 0.870 0.591 0.536- 66 0.99 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.67 56 0.595 0.596 0.746- 37 1.63 42 1.66 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.011 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.091 0.624 0.703- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.943 0.623 0.522- 51 0.99 67 0.514 0.595 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.761 0.595 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 0.433 0.754 0.661- 79 0.94 74 0.436 0.689 0.653- 42 1.70 11 1.75 75 0.783 0.680 0.717- 42 1.60 76 0.275 0.681 0.384- 11 1.62 77 0.553 0.678 0.889- 42 1.60 78 0.141 0.663 0.574- 11 1.75 79 0.436 0.791 0.658- 73 0.94 80 0.558 0.675 0.465- 11 1.69 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) 0.849439880 0.307620530 0.062862290 0.849876390 0.385159460 0.444565620 0.099472540 0.307416580 0.192904810 0.099858900 0.383458650 0.318229240 0.859615890 0.541820610 0.438713150 0.105352730 0.538375550 0.306508590 0.851056630 0.458614320 0.065858190 0.845559820 0.229726770 0.442264490 0.100617040 0.458904100 0.194505300 0.095455400 0.228973340 0.313779800 0.353946150 0.661971520 0.515635600 0.849697680 0.307960880 0.564960730 0.850179330 0.384163710 0.938644130 0.099849590 0.309218760 0.694185920 0.100436840 0.387815220 0.812121690 0.850673920 0.537384020 0.951136800 0.102046330 0.543066110 0.823120400 0.850887170 0.464092840 0.561692920 0.845620490 0.228985470 0.942667810 0.100590010 0.466844080 0.691868710 0.095842140 0.230165030 0.814807680 0.349166330 0.307597020 0.062767780 0.349375760 0.386266660 0.445033870 0.599100700 0.307770490 0.192874630 0.599564180 0.383813790 0.318621510 0.357498000 0.542297650 0.434223820 0.610118220 0.539375250 0.307816500 0.351892650 0.458345460 0.067839110 0.345424250 0.229842340 0.442107960 0.603134270 0.459478600 0.195209860 0.595512040 0.229295280 0.313871140 0.349115670 0.308483250 0.564098660 0.349977580 0.384224040 0.939447680 0.599021700 0.308427580 0.693576090 0.599644420 0.386508400 0.812403000 0.351588360 0.536599980 0.953315610 0.599165550 0.540680770 0.821617590 0.350301880 0.465360360 0.561270200 0.345774460 0.228969770 0.942795790 0.600061260 0.464816680 0.691592100 0.595545170 0.229693070 0.814592390 0.588404830 0.661824190 0.748407570 0.362774800 0.595165040 0.518792030 0.112029030 0.589563840 0.208914760 0.334680470 0.178384610 0.540678290 0.084339450 0.177270010 0.215951690 0.364235790 0.588812840 0.047298700 0.125314600 0.603409350 0.777778850 0.334478100 0.177450180 0.041093920 0.084634860 0.179498840 0.714075480 0.869796310 0.591331000 0.535742300 0.616151050 0.590911460 0.210912920 0.834398120 0.178323590 0.540940580 0.584654080 0.177664440 0.215814690 0.860827980 0.589756000 0.044922410 0.595373570 0.596418050 0.746323160 0.834562370 0.177438680 0.040908420 0.584597240 0.178823960 0.714460730 0.011444940 0.593697660 0.149478750 0.933544440 0.175095160 0.601172180 0.183289870 0.173706300 0.155797070 0.263517110 0.594202690 0.106242000 0.090739370 0.623840850 0.703386710 0.933538630 0.173832990 0.101029720 0.184128490 0.175727140 0.654282530 0.942813040 0.623133760 0.521934350 0.513886790 0.595030870 0.152787420 0.433803460 0.174754120 0.600757000 0.683653320 0.174092200 0.155689370 0.761283530 0.594714940 0.105379310 0.433481000 0.173942970 0.101232980 0.683890990 0.175315640 0.654410530 0.432626060 0.754224920 0.661191530 0.435629110 0.688550410 0.653175790 0.782963980 0.680068010 0.716752160 0.275486730 0.681396720 0.384321270 0.552799070 0.678164880 0.888916710 0.140586800 0.662734250 0.573960670 0.436248380 0.791497430 0.658489200 0.558377640 0.675080380 0.464738430 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) 0.84943988 0.30762053 0.06286229 0.84987639 0.38515946 0.44456562 0.09947254 0.30741658 0.19290481 0.09985890 0.38345865 0.31822924 0.85961589 0.54182061 0.43871315 0.10535273 0.53837555 0.30650859 0.85105663 0.45861432 0.06585819 0.84555982 0.22972677 0.44226449 0.10061704 0.45890410 0.19450530 0.09545540 0.22897334 0.31377980 0.35394615 0.66197152 0.51563560 0.84969768 0.30796088 0.56496073 0.85017933 0.38416371 0.93864413 0.09984959 0.30921876 0.69418592 0.10043684 0.38781522 0.81212169 0.85067392 0.53738402 0.95113680 0.10204633 0.54306611 0.82312040 0.85088717 0.46409284 0.56169292 0.84562049 0.22898547 0.94266781 0.10059001 0.46684408 0.69186871 0.09584214 0.23016503 0.81480768 0.34916633 0.30759702 0.06276778 0.34937576 0.38626666 0.44503387 0.59910070 0.30777049 0.19287463 0.59956418 0.38381379 0.31862151 0.35749800 0.54229765 0.43422382 0.61011822 0.53937525 0.30781650 0.35189265 0.45834546 0.06783911 0.34542425 0.22984234 0.44210796 0.60313427 0.45947860 0.19520986 0.59551204 0.22929528 0.31387114 0.34911567 0.30848325 0.56409866 0.34997758 0.38422404 0.93944768 0.59902170 0.30842758 0.69357609 0.59964442 0.38650840 0.81240300 0.35158836 0.53659998 0.95331561 0.59916555 0.54068077 0.82161759 0.35030188 0.46536036 0.56127020 0.34577446 0.22896977 0.94279579 0.60006126 0.46481668 0.69159210 0.59554517 0.22969307 0.81459239 0.58840483 0.66182419 0.74840757 0.36277480 0.59516504 0.51879203 0.11202903 0.58956384 0.20891476 0.33468047 0.17838461 0.54067829 0.08433945 0.17727001 0.21595169 0.36423579 0.58881284 0.04729870 0.12531460 0.60340935 0.77777885 0.33447810 0.17745018 0.04109392 0.08463486 0.17949884 0.71407548 0.86979631 0.59133100 0.53574230 0.61615105 0.59091146 0.21091292 0.83439812 0.17832359 0.54094058 0.58465408 0.17766444 0.21581469 0.86082798 0.58975600 0.04492241 0.59537357 0.59641805 0.74632316 0.83456237 0.17743868 0.04090842 0.58459724 0.17882396 0.71446073 0.01144494 0.59369766 0.14947875 0.93354444 0.17509516 0.60117218 0.18328987 0.17370630 0.15579707 0.26351711 0.59420269 0.10624200 0.09073937 0.62384085 0.70338671 0.93353863 0.17383299 0.10102972 0.18412849 0.17572714 0.65428253 0.94281304 0.62313376 0.52193435 0.51388679 0.59503087 0.15278742 0.43380346 0.17475412 0.60075700 0.68365332 0.17409220 0.15568937 0.76128353 0.59471494 0.10537931 0.43348100 0.17394297 0.10123298 0.68389099 0.17531564 0.65441053 0.43262606 0.75422492 0.66119153 0.43562911 0.68855041 0.65317579 0.78296398 0.68006801 0.71675216 0.27548673 0.68139672 0.38432127 0.55279907 0.67816488 0.88891671 0.14058680 0.66273425 0.57396067 0.43624838 0.79149743 0.65848920 0.55837764 0.67508038 0.46473843 position of ions in cartesian coordinates (Angst): 6.50934274 7.79085907 0.68125498 6.51268776 9.75462552 4.81787321 0.76226802 7.78569379 2.09055958 0.76522874 9.71155046 3.44873301 6.58732253 13.72225713 4.75444847 0.80732851 13.63500685 3.32171328 6.52173206 11.61495799 0.71372233 6.47960946 5.81810612 4.79293527 0.77103844 11.62229702 2.10790451 0.73148428 5.79902460 3.40051328 2.71232474 16.76522311 5.58807706 6.51131829 7.79947884 6.12262632 6.51500922 9.72940695 10.17233048 0.76515739 7.83133616 7.52307330 0.76965755 9.82188582 8.80117391 6.51879932 13.60989517 10.30771680 0.78199123 13.75380092 8.92036979 6.52043347 11.75370808 6.08721221 6.48007438 5.79933181 10.21593615 0.77083131 11.82338654 7.49796110 0.73444790 5.82920558 8.83028268 2.67569650 7.79026365 0.68023075 2.67730139 9.78266668 4.82294776 4.59096857 7.79465698 2.09023251 4.59452027 9.72054481 3.45298415 2.73954292 13.73433874 4.70579644 4.67539693 13.66032546 3.33588744 2.69658857 11.60814879 0.73519007 2.64702057 5.82103307 4.79123891 4.62187822 11.63684692 2.11554001 4.56346831 5.80717812 3.40150315 2.67530829 7.81270849 6.11328384 2.68191319 9.73093488 10.18103876 4.59036319 7.81129858 7.51646442 4.59513515 9.78878904 8.80422254 2.69425676 13.59003841 10.33132913 4.59146553 13.69338932 8.90408344 2.68439834 11.78580955 6.08263109 2.64970426 5.79893419 10.21732310 4.59832944 11.77204020 7.49496340 4.56372219 5.81725263 8.82794952 4.50900505 16.76149180 8.11068742 2.77997957 15.07326884 5.62228412 0.85848966 14.93141172 2.26406357 2.56468991 4.51780431 5.85947121 0.64630164 4.48957573 2.34032461 2.79117528 14.91239175 0.51258831 0.96029831 15.28206588 8.42899162 2.56313913 4.49413875 0.44534550 0.64856540 4.54602352 7.73862164 6.66533610 14.97616717 5.80597860 4.72162711 14.96554182 2.28571815 6.39407623 4.51625891 5.86231371 4.48026268 4.49956514 2.33883991 6.59661089 14.93627841 0.48683584 4.56240720 15.10500282 8.08809813 6.39533490 4.49384750 0.44333518 4.47982711 4.52893138 7.74279669 0.08770372 15.03610568 1.61994008 7.15384440 4.43449504 6.51505922 1.40456860 4.39932050 1.68841335 2.01935797 15.04889617 1.15137218 0.69534487 15.79951814 7.62278466 7.15379988 4.40252907 1.09488534 1.41099503 4.45050069 7.09062989 7.22487061 15.78161023 5.65633825 3.93796586 15.06987082 1.65579700 3.32427929 4.42585779 6.51055981 5.23890376 4.40909388 1.68724618 5.83379182 15.06186951 1.14202298 3.32180825 4.40531445 1.09708812 5.24072505 4.44007896 7.09201706 3.31525676 19.10165117 7.16550452 3.33826943 17.43836539 7.07863586 5.99993128 17.22353843 7.76762951 2.11108236 17.25718961 4.16498953 4.23615455 17.17533938 9.63342150 1.07733071 16.78454016 6.22016101 3.34301496 20.04562221 7.13621867 4.27890369 17.09722072 5.03649120 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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 2351 Maximum index for augmentation-charges 4219 (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) : 0.2103115E+04 (-0.1160362E+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 = 23812.38009461 -Hartree energ DENC = -37986.50903095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13878414 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01193540 eigenvalues EBANDS = -532.99430871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.11482738 eV energy without entropy = 2103.10289197 energy(sigma->0) = 2103.11084891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2245214E+04 (-0.2154804E+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 = 23812.38009461 -Hartree energ DENC = -37986.50903095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13878414 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01818621 eigenvalues EBANDS = -2778.21454739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.09916050 eV energy without entropy = -142.11734671 energy(sigma->0) = -142.10522257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3240797E+03 (-0.3207935E+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 = 23812.38009461 -Hartree energ DENC = -37986.50903095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13878414 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02303067 eigenvalues EBANDS = -3102.25305569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.17888569 eV energy without entropy = -466.15585501 energy(sigma->0) = -466.17120879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1275694E+02 (-0.1270545E+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 = 23812.38009461 -Hartree energ DENC = -37986.50903095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13878414 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02585139 eigenvalues EBANDS = -3115.00717848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93582919 eV energy without entropy = -478.90997780 energy(sigma->0) = -478.92721206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4692732E+00 (-0.4690491E+00) number of electron 326.0000213 magnetization augmentation part 12.2201052 magnetization Broyden mixing: rms(total) = 0.42729E+01 rms(broyden)= 0.42695E+01 rms(prec ) = 0.44595E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -37986.50903095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.13878414 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02593843 eigenvalues EBANDS = -3115.47636468 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.40510243 eV energy without entropy = -479.37916399 energy(sigma->0) = -479.39645628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3181380E+02 (-0.1440003E+02) number of electron 326.0000190 magnetization augmentation part 9.4477979 magnetization Broyden mixing: rms(total) = 0.27080E+01 rms(broyden)= 0.27061E+01 rms(prec ) = 0.27668E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 0.9069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38393.50657282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.46120497 PAW double counting = 19895.26402810 -19226.32386021 entropy T*S EENTRO = 0.01797572 eigenvalues EBANDS = -2696.76604828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.59130370 eV energy without entropy = -447.60927942 energy(sigma->0) = -447.59729561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.7886799E+00 (-0.5932679E+01) number of electron 326.0000192 magnetization augmentation part 9.1240310 magnetization Broyden mixing: rms(total) = 0.13684E+01 rms(broyden)= 0.13667E+01 rms(prec ) = 0.14379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 1.1986 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38447.09073761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49510722 PAW double counting = 26844.87400579 -26175.97770817 entropy T*S EENTRO = -0.01518550 eigenvalues EBANDS = -2647.92743414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.37998359 eV energy without entropy = -448.36479809 energy(sigma->0) = -448.37492176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.1493255E+01 (-0.8633668E+00) number of electron 326.0000190 magnetization augmentation part 9.0226784 magnetization Broyden mixing: rms(total) = 0.10023E+01 rms(broyden)= 0.99988E+00 rms(prec ) = 0.10821E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.2802 1.2802 0.4952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38454.69785312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08279320 PAW double counting = 30799.15111943 -30129.87112687 entropy T*S EENTRO = 0.00472777 eigenvalues EBANDS = -2641.81835771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.88672849 eV energy without entropy = -446.89145626 energy(sigma->0) = -446.88830441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.4131851E+00 (-0.1450415E+01) number of electron 326.0000196 magnetization augmentation part 9.4258965 magnetization Broyden mixing: rms(total) = 0.55503E+00 rms(broyden)= 0.55089E+00 rms(prec ) = 0.64219E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 2.2157 0.9623 0.9623 0.4144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38471.39352625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.37647192 PAW double counting = 32841.19596762 -32171.72737519 entropy T*S EENTRO = -0.01357517 eigenvalues EBANDS = -2626.17347515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.47354340 eV energy without entropy = -446.45996824 energy(sigma->0) = -446.46901835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.4462350E+00 (-0.8797382E-01) number of electron 326.0000189 magnetization augmentation part 9.1170340 magnetization Broyden mixing: rms(total) = 0.56796E+00 rms(broyden)= 0.56418E+00 rms(prec ) = 0.64030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 2.2745 1.0454 1.0454 0.7019 0.3515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38502.06229937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43681403 PAW double counting = 34942.70128515 -34273.46410705 entropy T*S EENTRO = -0.01054527 eigenvalues EBANDS = -2597.89042472 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02730841 eV energy without entropy = -446.01676314 energy(sigma->0) = -446.02379332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2023115E+00 (-0.3529781E+00) number of electron 326.0000194 magnetization augmentation part 9.3209858 magnetization Broyden mixing: rms(total) = 0.37416E+00 rms(broyden)= 0.36963E+00 rms(prec ) = 0.43188E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0614 2.3054 1.3198 0.9510 0.9510 0.5261 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38507.68618751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74770422 PAW double counting = 34989.37065357 -34320.04580363 entropy T*S EENTRO = -0.03639847 eigenvalues EBANDS = -2592.43693388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82499689 eV energy without entropy = -445.78859842 energy(sigma->0) = -445.81286407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4630315E-01 (-0.1360228E+00) number of electron 326.0000190 magnetization augmentation part 9.1594986 magnetization Broyden mixing: rms(total) = 0.23247E+00 rms(broyden)= 0.22971E+00 rms(prec ) = 0.25936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0695 2.1626 1.7578 0.8914 0.8914 0.9660 0.5142 0.3029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38506.41316063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92794185 PAW double counting = 34972.01390080 -34302.66330207 entropy T*S EENTRO = -0.05075284 eigenvalues EBANDS = -2593.85528965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77869374 eV energy without entropy = -445.72794089 energy(sigma->0) = -445.76177612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8139617E-02 (-0.6714883E-01) number of electron 326.0000194 magnetization augmentation part 9.2888242 magnetization Broyden mixing: rms(total) = 0.23608E+00 rms(broyden)= 0.23441E+00 rms(prec ) = 0.27272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1374 2.3936 2.3936 0.9027 0.9027 0.8752 0.8752 0.4633 0.2928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.92586988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84026841 PAW double counting = 34794.57458832 -34125.13278021 entropy T*S EENTRO = -0.06756298 eigenvalues EBANDS = -2594.33744581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78683335 eV energy without entropy = -445.71927037 energy(sigma->0) = -445.76431236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2838109E-01 (-0.2812351E-01) number of electron 326.0000192 magnetization augmentation part 9.2112036 magnetization Broyden mixing: rms(total) = 0.64554E-01 rms(broyden)= 0.61850E-01 rms(prec ) = 0.70550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1750 2.6916 2.5099 1.1152 0.8874 0.8874 0.8718 0.8718 0.4487 0.2909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.54809218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92990653 PAW double counting = 34679.68963968 -34010.21900408 entropy T*S EENTRO = -0.07414804 eigenvalues EBANDS = -2594.79872298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75845227 eV energy without entropy = -445.68430422 energy(sigma->0) = -445.73373625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5072566E-02 (-0.1288604E-02) number of electron 326.0000192 magnetization augmentation part 9.2235544 magnetization Broyden mixing: rms(total) = 0.41396E-01 rms(broyden)= 0.41349E-01 rms(prec ) = 0.47293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 2.7564 2.4757 1.2193 0.9168 0.9168 0.7957 0.7957 0.7137 0.4571 0.2914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.45222615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96726271 PAW double counting = 34624.10096587 -33954.60262684 entropy T*S EENTRO = -0.07634008 eigenvalues EBANDS = -2594.96252915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76352483 eV energy without entropy = -445.68718475 energy(sigma->0) = -445.73807814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7597616E-04 (-0.3442478E-03) number of electron 326.0000192 magnetization augmentation part 9.2294452 magnetization Broyden mixing: rms(total) = 0.21422E-01 rms(broyden)= 0.21390E-01 rms(prec ) = 0.24999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1305 2.9374 2.4134 1.3698 0.9966 0.9966 0.8679 0.7774 0.7774 0.2912 0.4495 0.5589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.84931940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99596534 PAW double counting = 34623.90599435 -33954.41062261 entropy T*S EENTRO = -0.07753660 eigenvalues EBANDS = -2594.59005070 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76360081 eV energy without entropy = -445.68606420 energy(sigma->0) = -445.73775527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1705837E-02 (-0.1748688E-03) number of electron 326.0000192 magnetization augmentation part 9.2328908 magnetization Broyden mixing: rms(total) = 0.11040E-01 rms(broyden)= 0.10791E-01 rms(prec ) = 0.13870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 2.9460 2.2810 2.2810 0.9199 0.9199 0.9306 0.9306 0.7638 0.7638 0.2912 0.4522 0.6177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38506.23834497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02821431 PAW double counting = 34623.94171653 -33954.45140734 entropy T*S EENTRO = -0.07920057 eigenvalues EBANDS = -2594.22825342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76530664 eV energy without entropy = -445.68610608 energy(sigma->0) = -445.73890646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2464929E-02 (-0.3729579E-04) number of electron 326.0000192 magnetization augmentation part 9.2316809 magnetization Broyden mixing: rms(total) = 0.75170E-02 rms(broyden)= 0.75146E-02 rms(prec ) = 0.96987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2287 3.2220 2.5482 2.3672 0.9737 0.9737 1.0920 1.0920 0.7869 0.7869 0.7842 0.2912 0.4522 0.6028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38506.21013703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04084152 PAW double counting = 34630.52661583 -33961.04235118 entropy T*S EENTRO = -0.07915524 eigenvalues EBANDS = -2594.26555430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76777157 eV energy without entropy = -445.68861634 energy(sigma->0) = -445.74138650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2392129E-02 (-0.6301422E-04) number of electron 326.0000192 magnetization augmentation part 9.2366857 magnetization Broyden mixing: rms(total) = 0.21214E-01 rms(broyden)= 0.21180E-01 rms(prec ) = 0.24769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2135 3.2428 2.4740 2.4740 1.1506 1.1506 0.9918 0.9918 0.7934 0.7934 0.2912 0.8484 0.4521 0.7194 0.6160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.80433178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02862035 PAW double counting = 34616.87845917 -33947.39347363 entropy T*S EENTRO = -0.07969344 eigenvalues EBANDS = -2594.66171318 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77016370 eV energy without entropy = -445.69047026 energy(sigma->0) = -445.74359922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.9368368E-03 (-0.6511291E-04) number of electron 326.0000192 magnetization augmentation part 9.2279134 magnetization Broyden mixing: rms(total) = 0.14334E-01 rms(broyden)= 0.14098E-01 rms(prec ) = 0.16250E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 3.8638 2.4415 2.2359 2.2359 0.9669 0.9669 1.0515 1.0515 0.7928 0.7928 0.2912 0.8413 0.4518 0.6355 0.6355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.64951031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03147284 PAW double counting = 34621.93502723 -33952.45132924 entropy T*S EENTRO = -0.07789935 eigenvalues EBANDS = -2594.82083053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77110054 eV energy without entropy = -445.69320119 energy(sigma->0) = -445.74513409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1311725E-02 (-0.3197240E-04) number of electron 326.0000192 magnetization augmentation part 9.2304606 magnetization Broyden mixing: rms(total) = 0.71963E-02 rms(broyden)= 0.71957E-02 rms(prec ) = 0.81617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 4.4399 2.7813 2.2745 2.2745 1.0342 1.0342 1.0925 1.0925 0.7967 0.7967 0.7949 0.7949 0.2912 0.4519 0.6099 0.5848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.32551930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02287008 PAW double counting = 34620.02289466 -33950.53466201 entropy T*S EENTRO = -0.07827126 eigenvalues EBANDS = -2595.14169325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77241226 eV energy without entropy = -445.69414101 energy(sigma->0) = -445.74632185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3806719E-03 (-0.1364013E-04) number of electron 326.0000192 magnetization augmentation part 9.2325130 magnetization Broyden mixing: rms(total) = 0.19337E-02 rms(broyden)= 0.18380E-02 rms(prec ) = 0.20773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 5.3701 2.9996 2.5102 1.5336 1.5336 1.1399 0.9856 0.9856 0.9038 0.9038 0.7648 0.7648 0.2912 0.4518 0.6633 0.6633 0.5626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.34577758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02699115 PAW double counting = 34624.26484804 -33954.77743528 entropy T*S EENTRO = -0.07870555 eigenvalues EBANDS = -2595.12468254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77279294 eV energy without entropy = -445.69408738 energy(sigma->0) = -445.74655775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2187010E-03 (-0.7120190E-05) number of electron 326.0000192 magnetization augmentation part 9.2314235 magnetization Broyden mixing: rms(total) = 0.15502E-02 rms(broyden)= 0.15464E-02 rms(prec ) = 0.16813E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 6.4276 3.1237 2.3553 2.1835 1.0762 1.0762 1.1290 1.1290 0.9241 0.9241 0.2912 0.7816 0.7816 0.7810 0.7810 0.4519 0.6135 0.6135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.38452908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03205051 PAW double counting = 34628.49803974 -33959.01288672 entropy T*S EENTRO = -0.07871184 eigenvalues EBANDS = -2595.08894307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77301164 eV energy without entropy = -445.69429980 energy(sigma->0) = -445.74677436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1400762E-03 (-0.3527926E-05) number of electron 326.0000192 magnetization augmentation part 9.2318152 magnetization Broyden mixing: rms(total) = 0.12012E-02 rms(broyden)= 0.12000E-02 rms(prec ) = 0.13614E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4172 6.7036 3.1470 2.3878 1.8524 1.8524 1.0073 1.0073 1.0517 1.0517 0.9095 0.9095 0.2912 0.7700 0.7700 0.7834 0.7834 0.4519 0.5982 0.5982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.27229717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02663207 PAW double counting = 34625.99897536 -33956.51266382 entropy T*S EENTRO = -0.07874044 eigenvalues EBANDS = -2595.19702652 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77315171 eV energy without entropy = -445.69441128 energy(sigma->0) = -445.74690490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.6712882E-04 (-0.1097533E-05) number of electron 326.0000192 magnetization augmentation part 9.2310236 magnetization Broyden mixing: rms(total) = 0.21236E-02 rms(broyden)= 0.21101E-02 rms(prec ) = 0.24534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 7.1261 2.9992 2.4235 2.4235 1.7247 1.0041 1.0041 1.0465 1.0465 0.9437 0.9437 0.2912 1.0225 0.7905 0.7905 0.4519 0.7638 0.7638 0.6254 0.6111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.25893759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02763232 PAW double counting = 34625.41513602 -33955.92943815 entropy T*S EENTRO = -0.07856416 eigenvalues EBANDS = -2595.21101609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77321884 eV energy without entropy = -445.69465468 energy(sigma->0) = -445.74703079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.5300976E-04 (-0.4178227E-06) number of electron 326.0000192 magnetization augmentation part 9.2313500 magnetization Broyden mixing: rms(total) = 0.10532E-02 rms(broyden)= 0.10523E-02 rms(prec ) = 0.12163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 7.4106 3.0783 2.8340 2.4957 1.5320 1.5320 1.0139 1.0139 0.9384 0.9384 1.0100 1.0100 0.2912 1.0180 0.7773 0.7773 0.4519 0.7725 0.7725 0.6084 0.6084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.22592479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02674075 PAW double counting = 34624.54663198 -33955.06035840 entropy T*S EENTRO = -0.07862105 eigenvalues EBANDS = -2595.24370916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77327185 eV energy without entropy = -445.69465080 energy(sigma->0) = -445.74706483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.4142293E-04 (-0.2936323E-06) number of electron 326.0000192 magnetization augmentation part 9.2315808 magnetization Broyden mixing: rms(total) = 0.44828E-03 rms(broyden)= 0.44428E-03 rms(prec ) = 0.50987E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 7.6331 3.0547 3.0547 2.5535 1.5807 1.5807 1.4355 1.0587 1.0587 1.0078 1.0078 0.9400 0.9400 0.2912 0.7839 0.7839 0.8538 0.7671 0.7671 0.4519 0.6087 0.6087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.20050558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02642464 PAW double counting = 34624.70914190 -33955.22261872 entropy T*S EENTRO = -0.07865344 eigenvalues EBANDS = -2595.26907089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77331328 eV energy without entropy = -445.69465984 energy(sigma->0) = -445.74709546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1732001E-04 (-0.1425107E-06) number of electron 326.0000192 magnetization augmentation part 9.2318756 magnetization Broyden mixing: rms(total) = 0.72230E-03 rms(broyden)= 0.71516E-03 rms(prec ) = 0.82584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5077 7.7385 3.4461 3.2427 2.3550 2.0362 1.2664 1.2664 1.0734 1.0734 1.3232 0.9270 0.9270 0.9932 0.9932 0.2912 0.7797 0.7797 0.9235 0.7846 0.7846 0.4519 0.6103 0.6103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.19239335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02651898 PAW double counting = 34624.76480339 -33955.27842039 entropy T*S EENTRO = -0.07871727 eigenvalues EBANDS = -2595.27709077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77333060 eV energy without entropy = -445.69461333 energy(sigma->0) = -445.74709151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.8093248E-05 (-0.7899142E-07) number of electron 326.0000192 magnetization augmentation part 9.2318756 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23812.38009461 -Hartree energ DENC = -38505.18347313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02672460 PAW double counting = 34625.01398883 -33955.52775823 entropy T*S EENTRO = -0.07867917 eigenvalues EBANDS = -2595.28611040 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77333869 eV energy without entropy = -445.69465952 energy(sigma->0) = -445.74711230 -------------------------------------------------------------------------------------------------------- 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 -89.9065 2 -89.9119 3 -89.9001 4 -89.8869 5 -90.0535 6 -90.0713 7 -89.7679 8 -90.2450 9 -89.7730 10 -90.2372 11 -89.8361 12 -89.8631 13 -89.9018 14 -89.8866 15 -89.9746 16 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-.541E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50934 7.79086 0.68125 -0.001018 0.016836 0.011888 6.51269 9.75463 4.81787 -0.004594 0.014330 -0.001811 0.76227 7.78569 2.09056 -0.002502 0.013889 0.000233 0.76523 9.71155 3.44873 -0.013540 0.006595 0.026134 6.58732 13.72226 4.75445 0.004586 -0.062976 -0.030320 0.80733 13.63501 3.32171 0.076838 0.017603 0.006949 6.52173 11.61496 0.71372 0.003253 -0.001465 -0.017048 6.47961 5.81811 4.79294 0.002795 -0.002144 -0.010707 0.77104 11.62230 2.10790 0.009593 -0.046075 -0.047771 0.73148 5.79902 3.40051 0.001120 0.002468 0.010426 2.71232 16.76522 5.58808 -0.118013 0.054623 0.335601 6.51132 7.79948 6.12263 0.002358 0.006198 0.011715 6.51501 9.72941 10.17233 0.005131 0.004084 -0.018109 0.76516 7.83134 7.52307 -0.001157 -0.000646 -0.016933 0.76966 9.82189 8.80117 -0.004860 -0.003333 0.007984 6.51880 13.60990 10.30772 0.020292 0.023412 -0.015762 0.78199 13.75380 8.92037 0.006482 -0.145823 0.036688 6.52043 11.75371 6.08721 -0.004894 -0.004936 -0.014851 6.48007 5.79933 10.21594 0.003422 0.004518 -0.009626 0.77083 11.82339 7.49796 -0.014127 -0.006624 0.014677 0.73445 5.82921 8.83028 0.002234 0.007053 0.006980 2.67570 7.79026 0.68023 0.005475 -0.005013 0.014123 2.67730 9.78267 4.82295 0.016235 -0.047825 -0.058175 4.59097 7.79466 2.09023 0.005413 0.017338 0.002406 4.59452 9.72054 3.45298 0.018720 0.010112 0.003359 2.73954 13.73434 4.70580 0.019022 0.110346 0.126922 4.67540 13.66033 3.33589 -0.058640 0.074412 0.034544 2.69659 11.60815 0.73519 0.021737 -0.012619 0.029478 2.64702 5.82103 4.79124 0.002435 0.000477 -0.012501 4.62188 11.63685 2.11554 0.000638 -0.011659 0.002365 4.56347 5.80718 3.40150 -0.000120 0.005135 0.006067 2.67531 7.81271 6.11328 0.001199 -0.022198 0.031304 2.68191 9.73093 10.18104 0.003970 0.008219 -0.018237 4.59036 7.81130 7.51646 0.001847 0.009722 -0.008021 4.59514 9.78879 8.80422 0.011634 0.003338 0.013767 2.69426 13.59004 10.33133 0.002501 0.016377 0.023519 4.59147 13.69339 8.90408 -0.011802 0.097925 -0.033292 2.68440 11.78581 6.08263 0.011130 0.016557 0.007905 2.64970 5.79893 10.21732 -0.000011 -0.008713 -0.013091 4.59833 11.77204 7.49496 0.015820 0.011113 0.010365 4.56372 5.81725 8.82795 0.001793 0.001356 0.007357 4.50901 16.76149 8.11069 -0.160699 0.066257 -0.095870 2.77998 15.07327 5.62228 -0.017388 -0.176595 -0.193554 0.85849 14.93141 2.26406 -0.003150 0.006872 0.017377 2.56469 4.51780 5.85947 -0.005773 0.017354 0.006347 0.64630 4.48958 2.34032 0.001057 0.001256 0.003958 2.79118 14.91239 0.51259 0.016176 -0.002491 0.005505 0.96030 15.28207 8.42899 -0.098871 0.253273 -0.292684 2.56314 4.49414 0.44535 -0.002195 -0.005218 -0.000776 0.64857 4.54602 7.73862 -0.000511 0.006224 0.001293 6.66534 14.97617 5.80598 0.172328 0.244960 0.026059 4.72163 14.96554 2.28572 0.015500 -0.030152 0.017842 6.39408 4.51626 5.86231 -0.000532 -0.004159 -0.000458 4.48026 4.49957 2.33884 -0.000284 -0.001660 0.004301 6.59661 14.93628 0.48684 0.018412 0.007834 -0.019476 4.56241 15.10500 8.08810 -0.042753 -0.026990 0.031118 6.39533 4.49385 0.44334 0.000737 -0.000895 -0.005779 4.47983 4.52893 7.74280 -0.000293 -0.003035 0.001789 0.08770 15.03611 1.61994 -0.025276 0.015931 -0.034654 7.15384 4.43450 6.51506 0.003354 -0.003240 0.001253 1.40457 4.39932 1.68841 0.005219 -0.001546 -0.001762 2.01936 15.04890 1.15137 -0.030042 0.006318 0.017659 0.69534 15.79952 7.62278 0.257058 -0.091949 0.115498 7.15380 4.40253 1.09489 0.003232 -0.003685 0.001635 1.41100 4.45050 7.09063 0.003681 0.005661 -0.000900 7.22487 15.78161 5.65634 -0.141434 -0.152786 0.055587 3.93797 15.06987 1.65580 0.013257 0.002820 -0.023990 3.32428 4.42586 6.51056 0.005270 0.010328 0.000136 5.23890 4.40909 1.68725 0.001225 -0.004343 -0.001371 5.83379 15.06187 1.14202 -0.015414 0.003635 0.023850 3.32181 4.40531 1.09709 0.003155 -0.003694 0.001452 5.24073 4.44008 7.09202 0.005865 -0.003506 -0.001860 3.31526 19.10165 7.16550 -0.085739 -1.237782 -0.015494 3.33827 17.43837 7.07864 0.056955 -0.168040 0.122849 5.99993 17.22354 7.76763 -0.083810 0.058665 0.018118 2.11108 17.25719 4.16499 -0.136509 0.060302 -0.058353 4.23615 17.17534 9.63342 -0.006054 -0.020305 -0.096662 1.07733 16.78454 6.22016 0.065744 -0.123181 0.040915 3.34301 20.04562 7.13622 0.035113 1.445171 0.016722 4.27890 17.09722 5.03649 0.130995 -0.319594 -0.144117 ----------------------------------------------------------------------------------- total drift: 0.025040 0.008056 0.088610 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7733386887 eV energy without entropy= -445.6946595164 energy(sigma->0) = -445.74711230 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.923 0.057 1.704 2 0.723 0.928 0.061 1.713 3 0.724 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.706 0.920 0.171 1.797 6 0.713 0.919 0.154 1.786 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.938 0.059 1.725 10 0.706 0.916 0.149 1.771 11 0.593 0.889 0.461 1.943 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.704 15 0.724 0.918 0.060 1.701 16 0.716 0.912 0.153 1.782 17 0.707 0.914 0.183 1.804 18 0.726 0.919 0.055 1.701 19 0.706 0.916 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.707 23 0.723 0.926 0.061 1.711 24 0.724 0.923 0.057 1.704 25 0.723 0.932 0.062 1.718 26 0.705 0.918 0.180 1.804 27 0.715 0.911 0.152 1.778 28 0.727 0.941 0.059 1.728 29 0.706 0.913 0.148 1.768 30 0.727 0.936 0.059 1.721 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.932 0.062 1.717 34 0.725 0.924 0.057 1.706 35 0.723 0.923 0.060 1.706 36 0.716 0.916 0.154 1.786 37 0.706 0.909 0.174 1.790 38 0.727 0.918 0.055 1.700 39 0.706 0.917 0.149 1.773 40 0.726 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.628 0.945 0.475 2.048 43 1.241 2.956 0.005 4.202 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.241 2.953 0.008 4.203 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.009 4.195 52 1.247 2.937 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.937 0.009 4.194 56 1.238 2.967 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 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 0.136 0.006 0.000 0.142 63 0.137 0.006 0.000 0.143 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 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 0.135 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 0.141 0.008 0.001 0.150 74 1.016 2.046 0.006 3.069 75 1.474 3.748 0.006 5.228 76 1.473 3.752 0.005 5.230 77 1.474 3.748 0.006 5.227 78 1.471 3.740 0.003 5.214 79 1.471 3.759 0.008 5.237 80 1.478 3.719 0.004 5.201 -------------------------------------------------- tot 61.81 110.34 5.03 177.18 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 783.416 User time (sec): 781.764 System time (sec): 1.652 Elapsed time (sec): 783.456 Maximum memory used (kb): 1583472. Average memory used (kb): N/A Minor page faults: 172641 Major page faults: 0 Voluntary context switches: 8588