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 08:27:29 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.435- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.350 0.657 0.520- 76 1.56 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.537 0.950- 55 1.68 7 2.36 17 2.36 37 2.37 17 0.099 0.541 0.822- 48 1.61 16 2.36 36 2.37 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.355 0.539 0.434- 43 1.64 27 2.35 6 2.36 38 2.38 27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.539 0.823- 56 1.65 36 2.36 16 2.37 40 2.38 38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.355 0.592 0.520- 11 1.63 26 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.333 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.110 0.596 0.749- 63 0.94 17 1.61 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.847 0.595 0.520- 66 0.98 5 1.65 52 0.615 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.594 0.743- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.029 0.623 0.734- 48 0.94 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.730 0.641- 74 1.15 74 0.469 0.685 0.633- 73 1.15 42 1.69 11 1.69 75 0.805 0.673 0.721- 42 1.61 76 0.376 0.681 0.388- 11 1.56 77 0.559 0.681 0.875- 42 1.60 78 0.145 0.669 0.544- 11 1.62 79 0.425 0.793 0.666- 80 1.69 80 0.572 0.779 0.554- 79 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) 0.848010180 0.306835840 0.063283160 0.848364900 0.385070810 0.444599300 0.097835980 0.306819320 0.193129840 0.098253520 0.382990900 0.318039610 0.854529330 0.541008560 0.435436900 0.103302740 0.537169830 0.308003300 0.848858560 0.458043110 0.065390600 0.844335290 0.228990020 0.442023740 0.099039930 0.458182350 0.192931470 0.094346920 0.228346240 0.314193280 0.350268600 0.656789980 0.519941960 0.847938010 0.307443410 0.564285100 0.849149470 0.383241080 0.938938070 0.097939960 0.307673220 0.693346300 0.099127120 0.385696830 0.812189470 0.850253260 0.536709850 0.949502540 0.098844960 0.540851720 0.821836440 0.849947700 0.463954700 0.562566340 0.844332940 0.228250010 0.942776610 0.099096260 0.464303650 0.692592420 0.094338530 0.229068580 0.815045640 0.347791270 0.306798500 0.063319120 0.348686590 0.384745520 0.444217920 0.597947190 0.306763140 0.192909120 0.598761970 0.382959750 0.317735450 0.354577740 0.539011060 0.433635130 0.605389610 0.537793040 0.308142870 0.349357890 0.457930760 0.066033630 0.344459620 0.228855080 0.441984520 0.599821890 0.458425610 0.193529530 0.594422650 0.228268530 0.313955090 0.347939070 0.307258820 0.564312360 0.348812110 0.383227960 0.939147730 0.597941540 0.307555770 0.693305000 0.599008280 0.385397090 0.812514300 0.348385300 0.536576750 0.950603950 0.597610850 0.539277390 0.823466580 0.349463960 0.463196300 0.563223490 0.344237520 0.228228650 0.942846370 0.599843210 0.463733770 0.692307320 0.594259590 0.229011750 0.815100880 0.602331370 0.658851160 0.740598400 0.355322560 0.592305520 0.520264660 0.111831020 0.589521280 0.212245890 0.333438530 0.177674390 0.541448230 0.083320200 0.176691990 0.216054940 0.360861350 0.588721830 0.046055360 0.110111830 0.596172650 0.748740090 0.333312940 0.176618500 0.041103580 0.083529130 0.178146090 0.714851660 0.846599580 0.595109870 0.519661650 0.614539710 0.588917750 0.209546150 0.833433580 0.177894160 0.541716120 0.583554720 0.176593840 0.215870140 0.862003800 0.589224180 0.044230050 0.592028550 0.594383780 0.742877950 0.833551770 0.176650680 0.041075150 0.583416830 0.178083890 0.714947610 0.011942950 0.593268200 0.152096450 0.932697970 0.174627390 0.601916960 0.182292020 0.173184740 0.155872760 0.261395710 0.593293530 0.106333570 0.028912690 0.623125050 0.733920380 0.932398660 0.173274940 0.101434930 0.182876700 0.174734470 0.654782860 0.941256030 0.620930490 0.521384060 0.512854690 0.593186530 0.151046500 0.432575540 0.174397820 0.601714500 0.682431740 0.173153190 0.155565360 0.762201730 0.593207420 0.104891870 0.432347780 0.173158150 0.101263700 0.682732040 0.174762690 0.654808790 0.456419650 0.730481400 0.641404630 0.468720700 0.685357950 0.633321340 0.805459560 0.673183500 0.721246890 0.375546390 0.680664740 0.388017240 0.559200020 0.680900110 0.875233000 0.145376670 0.669451910 0.543720930 0.424777230 0.792937890 0.666373830 0.571606680 0.779135420 0.554270740 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) 0.84801018 0.30683584 0.06328316 0.84836490 0.38507081 0.44459930 0.09783598 0.30681932 0.19312984 0.09825352 0.38299090 0.31803961 0.85452933 0.54100856 0.43543690 0.10330274 0.53716983 0.30800330 0.84885856 0.45804311 0.06539060 0.84433529 0.22899002 0.44202374 0.09903993 0.45818235 0.19293147 0.09434692 0.22834624 0.31419328 0.35026860 0.65678998 0.51994196 0.84793801 0.30744341 0.56428510 0.84914947 0.38324108 0.93893807 0.09793996 0.30767322 0.69334630 0.09912712 0.38569683 0.81218947 0.85025326 0.53670985 0.94950254 0.09884496 0.54085172 0.82183644 0.84994770 0.46395470 0.56256634 0.84433294 0.22825001 0.94277661 0.09909626 0.46430365 0.69259242 0.09433853 0.22906858 0.81504564 0.34779127 0.30679850 0.06331912 0.34868659 0.38474552 0.44421792 0.59794719 0.30676314 0.19290912 0.59876197 0.38295975 0.31773545 0.35457774 0.53901106 0.43363513 0.60538961 0.53779304 0.30814287 0.34935789 0.45793076 0.06603363 0.34445962 0.22885508 0.44198452 0.59982189 0.45842561 0.19352953 0.59442265 0.22826853 0.31395509 0.34793907 0.30725882 0.56431236 0.34881211 0.38322796 0.93914773 0.59794154 0.30755577 0.69330500 0.59900828 0.38539709 0.81251430 0.34838530 0.53657675 0.95060395 0.59761085 0.53927739 0.82346658 0.34946396 0.46319630 0.56322349 0.34423752 0.22822865 0.94284637 0.59984321 0.46373377 0.69230732 0.59425959 0.22901175 0.81510088 0.60233137 0.65885116 0.74059840 0.35532256 0.59230552 0.52026466 0.11183102 0.58952128 0.21224589 0.33343853 0.17767439 0.54144823 0.08332020 0.17669199 0.21605494 0.36086135 0.58872183 0.04605536 0.11011183 0.59617265 0.74874009 0.33331294 0.17661850 0.04110358 0.08352913 0.17814609 0.71485166 0.84659958 0.59510987 0.51966165 0.61453971 0.58891775 0.20954615 0.83343358 0.17789416 0.54171612 0.58355472 0.17659384 0.21587014 0.86200380 0.58922418 0.04423005 0.59202855 0.59438378 0.74287795 0.83355177 0.17665068 0.04107515 0.58341683 0.17808389 0.71494761 0.01194295 0.59326820 0.15209645 0.93269797 0.17462739 0.60191696 0.18229202 0.17318474 0.15587276 0.26139571 0.59329353 0.10633357 0.02891269 0.62312505 0.73392038 0.93239866 0.17327494 0.10143493 0.18287670 0.17473447 0.65478286 0.94125603 0.62093049 0.52138406 0.51285469 0.59318653 0.15104650 0.43257554 0.17439782 0.60171450 0.68243174 0.17315319 0.15556536 0.76220173 0.59320742 0.10489187 0.43234778 0.17315815 0.10126370 0.68273204 0.17476269 0.65480879 0.45641965 0.73048140 0.64140463 0.46872070 0.68535795 0.63332134 0.80545956 0.67318350 0.72124689 0.37554639 0.68066474 0.38801724 0.55920002 0.68090011 0.87523300 0.14537667 0.66945191 0.54372093 0.42477723 0.79293789 0.66637383 0.57160668 0.77913542 0.55427074 position of ions in cartesian coordinates (Angst): 6.49838681 7.77098585 0.68581606 6.50110507 9.75238035 4.81823821 0.74972690 7.77056746 2.09299829 0.75292655 9.69970413 3.44667794 6.54834371 13.70169099 4.71894290 0.79161923 13.60447055 3.33791184 6.50488803 11.60049141 0.70865493 6.47022576 5.79944704 4.79032620 0.75895289 11.60401783 2.09084850 0.72298988 5.78314254 3.40499427 2.68414331 16.63399439 5.63474621 6.49783376 7.78637329 6.11530434 6.50711730 9.70604024 10.17551599 0.75052371 7.79219350 7.51397412 0.75962103 9.76823506 8.80190846 6.51557576 13.59282100 10.29000590 0.75745881 13.69771883 8.90645518 6.51323422 11.75020952 6.09667769 6.47020775 5.78070540 10.21711524 0.75938455 11.75904710 7.50580413 0.72292559 5.80143667 8.83286151 2.66515928 7.77004017 0.68620577 2.67202021 9.74414199 4.81410510 4.58212911 7.76914464 2.09060629 4.58837285 9.69891522 3.44338168 2.71716468 13.65110191 4.69941665 4.63916112 13.62025409 3.33942440 2.67716445 11.59764601 0.71562362 2.63962851 5.79602953 4.78990116 4.59649513 11.61017868 2.09732983 4.55512021 5.78117444 3.40241294 2.66629189 7.78169833 6.11559977 2.67298208 9.70570796 10.17778813 4.58208582 7.78921894 7.51352654 4.59026035 9.76064378 8.80542872 2.66971139 13.58945009 10.30194216 4.57955170 13.65784703 8.92412143 2.67797727 11.73100213 6.10379940 2.63792654 5.78016444 10.21787125 4.59665850 11.74461421 7.50271443 4.55387066 5.79999738 8.83346016 4.61572552 16.68619625 8.02605742 2.72287231 15.00084806 5.63824339 0.85697229 14.93033384 2.30016389 2.55517280 4.49981714 5.86781525 0.63849102 4.47493668 2.34144356 2.76531661 14.91008681 0.49911391 0.84379796 15.09878777 8.11429103 2.55421039 4.47307545 0.44545018 0.64009208 4.51176350 7.74703330 6.48757724 15.07187159 5.63170841 4.70927925 14.91504872 2.27090611 6.38668487 4.50538307 5.87071844 4.47183817 4.47245091 2.33944083 6.60562132 14.92280943 0.47933255 4.53677398 15.05348249 8.05076149 6.38759057 4.47389045 0.44514208 4.47078151 4.51018821 7.74807314 0.09152002 15.02522909 1.64830877 7.14735781 4.42264820 6.52313059 1.39692198 4.38611136 1.68923363 2.00310147 15.02587060 1.15236454 0.22156083 15.78138964 7.95368598 7.14506417 4.38839579 1.09927671 1.40140244 4.42536013 7.09605210 7.21293908 15.72580978 5.65037462 3.93005677 15.02316070 1.63693019 3.31486962 4.41683407 6.52093648 5.22954267 4.38531232 1.68590225 5.84082808 15.02368976 1.13674047 3.31312427 4.38543794 1.09742105 5.23184390 4.42607484 7.09633311 3.49758942 18.50031803 6.95106874 3.59185360 17.35751251 6.86346803 6.17231715 17.04917996 7.81634007 2.87784954 17.23865134 4.20504371 4.28520567 17.24461237 9.48512758 1.11403596 16.95467296 5.89244509 3.25511039 20.08210359 7.22166645 4.38027915 19.73253947 6.00677612 -------------------------------------------------------------------------------------------------------- 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 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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 2360 Maximum index for augmentation-charges 4215 (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 : 1704 total energy-change (2. order) : 0.2091309E+04 (-0.1160903E+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 = 22030.03867671 -Hartree energ DENC = -36209.97716049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85347002 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00763630 eigenvalues EBANDS = -538.70098949 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.30898594 eV energy without entropy = 2091.30134964 energy(sigma->0) = 2091.30644051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2231684E+04 (-0.2143831E+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 = 22030.03867671 -Hartree energ DENC = -36209.97716049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85347002 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00543603 eigenvalues EBANDS = -2770.38256042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.37478526 eV energy without entropy = -140.38022129 energy(sigma->0) = -140.37659727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3222493E+03 (-0.3172021E+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 = 22030.03867671 -Hartree energ DENC = -36209.97716049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85347002 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02823041 eigenvalues EBANDS = -3092.59824057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.62413185 eV energy without entropy = -462.59590144 energy(sigma->0) = -462.61472171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1334198E+02 (-0.1328879E+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 = 22030.03867671 -Hartree energ DENC = -36209.97716049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85347002 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03076517 eigenvalues EBANDS = -3105.93768515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.96611119 eV energy without entropy = -475.93534601 energy(sigma->0) = -475.95585613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4433259E+00 (-0.4429830E+00) number of electron 325.9999856 magnetization augmentation part 12.3557988 magnetization Broyden mixing: rms(total) = 0.43433E+01 rms(broyden)= 0.43403E+01 rms(prec ) = 0.45454E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36209.97716049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.85347002 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03073572 eigenvalues EBANDS = -3106.38104054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.40943713 eV energy without entropy = -476.37870141 energy(sigma->0) = -476.39919189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2214025E+02 (-0.1489040E+02) number of electron 325.9999826 magnetization augmentation part 7.8997319 magnetization Broyden mixing: rms(total) = 0.40917E+01 rms(broyden)= 0.40898E+01 rms(prec ) = 0.44921E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5440 0.5440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36598.08971660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.11289793 PAW double counting = 19996.51536698 -19328.14199382 entropy T*S EENTRO = 0.01710899 eigenvalues EBANDS = -2716.60340154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.26918713 eV energy without entropy = -454.28629613 energy(sigma->0) = -454.27489013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.1317164E+01 (-0.4163757E+01) number of electron 325.9999888 magnetization augmentation part 9.6395146 magnetization Broyden mixing: rms(total) = 0.22030E+01 rms(broyden)= 0.22004E+01 rms(prec ) = 0.23420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7634 1.1636 0.3631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36638.64695664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56643960 PAW double counting = 23650.42229303 -22980.04856394 entropy T*S EENTRO = -0.02256504 eigenvalues EBANDS = -2675.14322084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.95202291 eV energy without entropy = -452.92945788 energy(sigma->0) = -452.94450123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.6878223E+01 (-0.9160206E+00) number of electron 325.9999882 magnetization augmentation part 9.6918508 magnetization Broyden mixing: rms(total) = 0.13489E+01 rms(broyden)= 0.13488E+01 rms(prec ) = 0.14893E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1272 0.4068 0.9471 2.0276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36686.29357203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.45172476 PAW double counting = 29189.17115829 -28519.79693032 entropy T*S EENTRO = -0.01705307 eigenvalues EBANDS = -2624.50967805 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07379950 eV energy without entropy = -446.05674643 energy(sigma->0) = -446.06811514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1317403E+01 (-0.1799493E+01) number of electron 325.9999821 magnetization augmentation part 8.6697300 magnetization Broyden mixing: rms(total) = 0.13946E+01 rms(broyden)= 0.13856E+01 rms(prec ) = 0.14881E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9056 1.9902 0.9724 0.3711 0.2887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36713.29685628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09822099 PAW double counting = 35187.09633212 -34519.04121920 entropy T*S EENTRO = -0.04964244 eigenvalues EBANDS = -2604.11858865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.39120253 eV energy without entropy = -447.34156009 energy(sigma->0) = -447.37465505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1108635E+01 (-0.3281588E+00) number of electron 325.9999832 magnetization augmentation part 8.8222054 magnetization Broyden mixing: rms(total) = 0.11076E+01 rms(broyden)= 0.11066E+01 rms(prec ) = 0.11628E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8289 1.9759 0.9594 0.4083 0.4004 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36714.31153181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88749588 PAW double counting = 35159.67198359 -34491.27061683 entropy T*S EENTRO = 0.02485535 eigenvalues EBANDS = -2602.20530474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28256766 eV energy without entropy = -446.30742300 energy(sigma->0) = -446.29085277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3507069E+00 (-0.2151617E-01) number of electron 325.9999830 magnetization augmentation part 8.8499899 magnetization Broyden mixing: rms(total) = 0.10166E+01 rms(broyden)= 0.10166E+01 rms(prec ) = 0.10726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9154 1.8831 0.9390 0.9390 0.9169 0.4071 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36712.47619430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89108117 PAW double counting = 35011.93290370 -34343.37662448 entropy T*S EENTRO = 0.02715076 eigenvalues EBANDS = -2603.85072857 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93186081 eV energy without entropy = -445.95901157 energy(sigma->0) = -445.94091106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1098718E+01 (-0.9112753E-01) number of electron 325.9999833 magnetization augmentation part 8.8941987 magnetization Broyden mixing: rms(total) = 0.70367E+00 rms(broyden)= 0.70358E+00 rms(prec ) = 0.75544E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0938 2.0394 1.5416 1.3869 1.2033 0.4306 0.5273 0.5273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36710.78446238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71572002 PAW double counting = 34300.38804244 -33631.37282667 entropy T*S EENTRO = 0.00501006 eigenvalues EBANDS = -2604.70517738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83314298 eV energy without entropy = -444.83815305 energy(sigma->0) = -444.83481300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.3951652E+00 (-0.4095459E+00) number of electron 325.9999883 magnetization augmentation part 9.6641512 magnetization Broyden mixing: rms(total) = 0.13490E+01 rms(broyden)= 0.13397E+01 rms(prec ) = 0.14492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 2.2043 1.3972 0.9450 0.9450 0.9081 0.4075 0.4367 0.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36717.65067865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03686274 PAW double counting = 34042.25633809 -33372.69626016 entropy T*S EENTRO = 0.00100834 eigenvalues EBANDS = -2598.30579910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43797783 eV energy without entropy = -444.43898617 energy(sigma->0) = -444.43831394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.4017600E+00 (-0.9054704E+00) number of electron 325.9999834 magnetization augmentation part 8.9700521 magnetization Broyden mixing: rms(total) = 0.38790E+00 rms(broyden)= 0.36510E+00 rms(prec ) = 0.42500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 2.4069 1.0392 1.0392 1.0894 1.0894 0.8061 0.4280 0.4280 0.2985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36713.86889999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39392677 PAW double counting = 34474.91214004 -33805.45336787 entropy T*S EENTRO = 0.01970406 eigenvalues EBANDS = -2601.96027178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03621783 eV energy without entropy = -444.05592190 energy(sigma->0) = -444.04278586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1156595E+00 (-0.1383383E-01) number of electron 325.9999833 magnetization augmentation part 8.9595271 magnetization Broyden mixing: rms(total) = 0.38833E+00 rms(broyden)= 0.38748E+00 rms(prec ) = 0.44503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 2.3650 1.1348 1.1348 1.1147 1.1147 0.8524 0.7988 0.4148 0.4148 0.3566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36717.09886964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37158153 PAW double counting = 34781.48572492 -34112.05613618 entropy T*S EENTRO = 0.02101371 eigenvalues EBANDS = -2598.79574257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15187732 eV energy without entropy = -444.17289102 energy(sigma->0) = -444.15888188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1890665E+00 (-0.3566390E-02) number of electron 325.9999842 magnetization augmentation part 9.0932412 magnetization Broyden mixing: rms(total) = 0.14359E+00 rms(broyden)= 0.14202E+00 rms(prec ) = 0.16701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 2.3494 1.1917 1.1917 1.1919 1.1919 0.7657 0.7657 0.4835 0.4299 0.4299 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36721.33207146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29231236 PAW double counting = 34841.22684309 -34171.74244091 entropy T*S EENTRO = -0.02641119 eigenvalues EBANDS = -2594.30159365 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96281084 eV energy without entropy = -443.93639964 energy(sigma->0) = -443.95400710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6807057E-02 (-0.3998967E-02) number of electron 325.9999844 magnetization augmentation part 9.1355858 magnetization Broyden mixing: rms(total) = 0.88094E-01 rms(broyden)= 0.87449E-01 rms(prec ) = 0.10339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9883 2.4103 1.4161 1.4161 1.0828 1.0828 0.7823 0.7823 0.8527 0.8527 0.4169 0.4169 0.3482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36723.35525265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29808375 PAW double counting = 34864.51308803 -34195.02735917 entropy T*S EENTRO = -0.02168923 eigenvalues EBANDS = -2592.29703954 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96961789 eV energy without entropy = -443.94792867 energy(sigma->0) = -443.96238815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.2640913E-02 (-0.7171054E-03) number of electron 325.9999845 magnetization augmentation part 9.1422909 magnetization Broyden mixing: rms(total) = 0.58111E-01 rms(broyden)= 0.57817E-01 rms(prec ) = 0.68515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0816 2.4525 1.7931 1.7931 1.3413 1.0487 1.0487 1.0047 1.0047 0.6966 0.6966 0.4166 0.4166 0.3480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36727.59557362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41504135 PAW double counting = 34997.96455151 -34328.51108999 entropy T*S EENTRO = -0.02067678 eigenvalues EBANDS = -2588.13978037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96697698 eV energy without entropy = -443.94630020 energy(sigma->0) = -443.96008472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.8852438E-02 (-0.1107008E-02) number of electron 325.9999852 magnetization augmentation part 9.2361384 magnetization Broyden mixing: rms(total) = 0.15542E+00 rms(broyden)= 0.15346E+00 rms(prec ) = 0.17091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0311 2.3403 1.6571 1.4395 1.4395 1.0259 1.0259 1.2138 1.2138 0.6280 0.6280 0.6383 0.4193 0.4193 0.3465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36734.87550819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49425000 PAW double counting = 35166.83275488 -34497.38827511 entropy T*S EENTRO = -0.04871111 eigenvalues EBANDS = -2580.91089081 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97582942 eV energy without entropy = -443.92711831 energy(sigma->0) = -443.95959238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.8487026E-02 (-0.5686155E-03) number of electron 325.9999850 magnetization augmentation part 9.2075810 magnetization Broyden mixing: rms(total) = 0.83567E-01 rms(broyden)= 0.83523E-01 rms(prec ) = 0.93279E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 2.3718 1.6115 1.6115 1.4741 1.0796 1.0796 1.1047 1.1047 0.5940 0.5940 0.6419 0.5925 0.4174 0.4174 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36734.93347097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49645569 PAW double counting = 35155.41628583 -34485.97232545 entropy T*S EENTRO = -0.03951183 eigenvalues EBANDS = -2580.85532659 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96734239 eV energy without entropy = -443.92783057 energy(sigma->0) = -443.95417178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2319563E-03 (-0.1084645E-03) number of electron 325.9999849 magnetization augmentation part 9.1910469 magnetization Broyden mixing: rms(total) = 0.44929E-01 rms(broyden)= 0.44700E-01 rms(prec ) = 0.50268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0611 2.3705 2.3705 1.6219 1.6219 0.8797 0.8797 1.0931 1.0931 0.9527 0.9527 0.6638 0.6473 0.6473 0.4183 0.4183 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36735.07191049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50000103 PAW double counting = 35143.32523505 -34473.88499201 entropy T*S EENTRO = -0.03361822 eigenvalues EBANDS = -2580.72284063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96757435 eV energy without entropy = -443.93395613 energy(sigma->0) = -443.95636827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3704160E-02 (-0.6259861E-04) number of electron 325.9999849 magnetization augmentation part 9.1889979 magnetization Broyden mixing: rms(total) = 0.40693E-01 rms(broyden)= 0.40679E-01 rms(prec ) = 0.45994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1156 2.6553 2.6553 1.9501 1.9501 1.0050 1.0050 1.0123 1.0123 0.8551 0.8551 0.8288 0.6900 0.6900 0.6172 0.4182 0.4182 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36736.67470792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53433827 PAW double counting = 35108.64447731 -34439.20560716 entropy T*S EENTRO = -0.03367070 eigenvalues EBANDS = -2579.15665923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97127851 eV energy without entropy = -443.93760781 energy(sigma->0) = -443.96005494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.6038925E-03 (-0.5570250E-04) number of electron 325.9999848 magnetization augmentation part 9.1805126 magnetization Broyden mixing: rms(total) = 0.26649E-01 rms(broyden)= 0.26569E-01 rms(prec ) = 0.29593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1129 2.8222 2.6928 1.9602 1.9602 1.0964 1.0964 0.9591 0.9591 0.7629 0.7629 0.8764 0.8110 0.8110 0.3470 0.4182 0.4182 0.6391 0.6391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36737.32508873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54964442 PAW double counting = 35065.22639808 -34395.78121975 entropy T*S EENTRO = -0.03117739 eigenvalues EBANDS = -2578.53098996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97188240 eV energy without entropy = -443.94070501 energy(sigma->0) = -443.96148994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1216879E-02 (-0.3221535E-04) number of electron 325.9999848 magnetization augmentation part 9.1724208 magnetization Broyden mixing: rms(total) = 0.88877E-02 rms(broyden)= 0.86056E-02 rms(prec ) = 0.97292E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1100 2.8264 2.6857 1.9187 1.9187 1.1491 1.1491 0.9014 0.9014 0.8865 0.8865 0.9288 0.9288 0.8416 0.6803 0.6803 0.6233 0.4182 0.4182 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36737.36115005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54097420 PAW double counting = 35057.75406863 -34388.30621026 entropy T*S EENTRO = -0.02832434 eigenvalues EBANDS = -2578.49300837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97309928 eV energy without entropy = -443.94477494 energy(sigma->0) = -443.96365783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.8046074E-03 (-0.1818075E-04) number of electron 325.9999847 magnetization augmentation part 9.1696034 magnetization Broyden mixing: rms(total) = 0.40365E-02 rms(broyden)= 0.38421E-02 rms(prec ) = 0.42750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 2.8621 2.6524 1.9655 1.9655 1.2772 1.2772 0.9287 0.9287 0.9672 0.9672 0.9716 0.7175 0.7175 0.7528 0.7528 0.6941 0.6941 0.4182 0.4182 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36737.43556369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53781357 PAW double counting = 35054.81444080 -34385.36647558 entropy T*S EENTRO = -0.02714083 eigenvalues EBANDS = -2578.41752908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97390389 eV energy without entropy = -443.94676306 energy(sigma->0) = -443.96485695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.4532807E-03 (-0.4852884E-05) number of electron 325.9999847 magnetization augmentation part 9.1700143 magnetization Broyden mixing: rms(total) = 0.25256E-02 rms(broyden)= 0.25005E-02 rms(prec ) = 0.28823E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 3.2057 2.4862 1.9863 1.9863 1.6108 1.2577 1.2577 1.0910 1.0910 0.9196 0.9196 0.7849 0.7849 0.8934 0.7499 0.7499 0.7695 0.6812 0.4182 0.4182 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36737.56396699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53372145 PAW double counting = 35045.17982665 -34375.72813537 entropy T*S EENTRO = -0.02701254 eigenvalues EBANDS = -2578.28934130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97435717 eV energy without entropy = -443.94734463 energy(sigma->0) = -443.96535299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.5483477E-03 (-0.4988245E-05) number of electron 325.9999847 magnetization augmentation part 9.1656508 magnetization Broyden mixing: rms(total) = 0.12587E-01 rms(broyden)= 0.12532E-01 rms(prec ) = 0.13708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2118 3.3059 2.7979 2.5163 2.0537 2.0537 1.2411 1.2411 0.9263 0.9263 1.0227 1.0227 0.9642 0.9642 0.7474 0.7474 0.7630 0.7630 0.7096 0.7096 0.4182 0.4182 0.3470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36737.90842060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53478153 PAW double counting = 35041.16887595 -34371.71619928 entropy T*S EENTRO = -0.02556331 eigenvalues EBANDS = -2577.94893073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97490552 eV energy without entropy = -443.94934221 energy(sigma->0) = -443.96638441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.2122634E-03 (-0.9043975E-05) number of electron 325.9999847 magnetization augmentation part 9.1708294 magnetization Broyden mixing: rms(total) = 0.24199E-02 rms(broyden)= 0.22502E-02 rms(prec ) = 0.24452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2072 3.4017 2.6566 2.6566 1.9947 1.9947 1.4192 1.4192 0.9249 0.9249 1.0090 1.0090 0.7539 0.7539 0.9117 0.9117 0.9233 0.3470 0.4182 0.4182 0.7697 0.7697 0.6887 0.6887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36738.27333062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53139412 PAW double counting = 35037.03907364 -34367.58473407 entropy T*S EENTRO = -0.02709770 eigenvalues EBANDS = -2577.58097407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97511778 eV energy without entropy = -443.94802008 energy(sigma->0) = -443.96608521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1333604E-03 (-0.3230218E-05) number of electron 325.9999848 magnetization augmentation part 9.1721686 magnetization Broyden mixing: rms(total) = 0.26992E-02 rms(broyden)= 0.26705E-02 rms(prec ) = 0.29318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 3.3727 2.7314 2.7314 2.0121 2.0121 1.5183 1.5183 0.9214 0.9214 1.0022 1.0022 0.8794 0.8794 0.7507 0.7507 0.8774 0.8774 0.3470 0.4182 0.4182 0.7402 0.7402 0.7097 0.7097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36738.34548121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53303225 PAW double counting = 35035.47673914 -34366.02260167 entropy T*S EENTRO = -0.02741742 eigenvalues EBANDS = -2577.51007314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97525114 eV energy without entropy = -443.94783372 energy(sigma->0) = -443.96611200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.4208450E-04 (-0.7200978E-06) number of electron 325.9999848 magnetization augmentation part 9.1718833 magnetization Broyden mixing: rms(total) = 0.20378E-02 rms(broyden)= 0.20369E-02 rms(prec ) = 0.22872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 4.2420 2.6963 2.6963 1.9334 1.9334 1.7605 1.7605 1.0611 1.0611 0.9176 0.9176 1.0712 1.0712 0.9839 0.9839 0.7468 0.7468 0.3470 0.4182 0.4182 0.7628 0.7628 0.8202 0.6876 0.6876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36738.45185747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53553683 PAW double counting = 35039.02335367 -34369.57052472 entropy T*S EENTRO = -0.02737584 eigenvalues EBANDS = -2577.40497661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97529322 eV energy without entropy = -443.94791739 energy(sigma->0) = -443.96616794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1272 total energy-change (2. order) :-0.7393766E-04 (-0.8864687E-06) number of electron 325.9999848 magnetization augmentation part 9.1718118 magnetization Broyden mixing: rms(total) = 0.20878E-02 rms(broyden)= 0.20874E-02 rms(prec ) = 0.23339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 5.0287 2.7482 2.2919 1.9598 1.9598 1.8342 1.8342 1.7072 0.9208 0.9208 1.0581 1.0581 1.0927 1.0927 0.7505 0.7505 0.3470 0.4182 0.4182 0.9302 0.8120 0.8120 0.7584 0.7584 0.7100 0.7100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36738.62900695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53760511 PAW double counting = 35040.88091952 -34371.42845909 entropy T*S EENTRO = -0.02739087 eigenvalues EBANDS = -2577.22958580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97536716 eV energy without entropy = -443.94797629 energy(sigma->0) = -443.96623687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.3275914E-04 (-0.4731362E-06) number of electron 325.9999848 magnetization augmentation part 9.1718003 magnetization Broyden mixing: rms(total) = 0.23469E-02 rms(broyden)= 0.23465E-02 rms(prec ) = 0.26099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 5.8189 2.6019 2.2958 2.2958 1.9718 1.9718 1.7928 1.7928 0.9199 0.9199 1.1433 1.1433 1.0160 1.0160 0.9934 0.9934 0.7478 0.7478 0.3470 0.4182 0.4182 0.9593 0.7652 0.7652 0.8075 0.6937 0.6937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36738.74042762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53901003 PAW double counting = 35042.35448918 -34372.90219581 entropy T*S EENTRO = -0.02744208 eigenvalues EBANDS = -2577.11938455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97539992 eV energy without entropy = -443.94795785 energy(sigma->0) = -443.96625256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1451665E-04 (-0.3016470E-06) number of electron 325.9999848 magnetization augmentation part 9.1712357 magnetization Broyden mixing: rms(total) = 0.13254E-02 rms(broyden)= 0.13221E-02 rms(prec ) = 0.14735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3362 6.1042 2.6401 2.3623 2.3623 1.9440 1.9440 1.7305 1.7305 0.9205 0.9205 1.0447 1.0447 1.2008 1.2008 1.0627 1.0627 0.7483 0.7483 0.3470 0.4182 0.4182 0.9583 0.7774 0.7774 0.7715 0.7715 0.7019 0.7019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22030.03867671 -Hartree energ DENC = -36738.79570164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53982744 PAW double counting = 35043.40865326 -34373.95660804 entropy T*S EENTRO = -0.02730100 eigenvalues EBANDS = -2577.06483536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97541444 eV energy without entropy = -443.94811344 energy(sigma->0) = -443.96631410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8098323E-05 (-0.1196720E-06) number of electron 325.9999848 magnetization augmentation part 9.1712357 magnetization 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-.123E+02 -.505E+01 -.164E-02 -.120E+00 0.641E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49839 7.77099 0.68582 0.001017 -0.005800 -0.005990 6.50111 9.75238 4.81824 -0.003486 0.002887 0.016150 0.74973 7.77057 2.09300 0.000954 -0.003431 0.003273 0.75293 9.69970 3.44668 -0.000995 0.007099 -0.011178 6.54834 13.70169 4.71894 0.021820 -0.164190 -0.123834 0.79162 13.60447 3.33791 -0.001544 -0.022698 0.017118 6.50489 11.60049 0.70865 0.004249 0.015537 -0.024509 6.47023 5.79945 4.79033 0.001549 0.001477 0.005589 0.75895 11.60402 2.09085 0.000409 -0.002076 0.020811 0.72299 5.78314 3.40499 0.004148 -0.002709 -0.006044 2.68414 16.63399 5.63475 -0.718460 0.283075 1.621399 6.49783 7.78637 6.11530 0.005019 0.000472 -0.001318 6.50712 9.70604 10.17552 -0.004058 0.004973 0.012696 0.75052 7.79219 7.51397 0.007234 0.000421 0.009415 0.75962 9.76824 8.80191 0.001241 -0.001125 -0.015864 6.51558 13.59282 10.29001 -0.016087 -0.036202 -0.055177 0.75746 13.69772 8.90646 -0.127450 -0.636588 0.513619 6.51323 11.75021 6.09668 -0.003301 -0.008281 -0.029414 6.47021 5.78071 10.21712 0.003562 -0.000263 0.004498 0.75938 11.75905 7.50580 -0.005495 0.005520 0.024409 0.72293 5.80144 8.83286 0.003993 0.003039 -0.011931 2.66516 7.77004 0.68621 0.003115 -0.002917 -0.003196 2.67202 9.74414 4.81411 -0.000833 0.001493 0.010902 4.58213 7.76914 2.09061 -0.003113 -0.000510 0.005232 4.58837 9.69892 3.44338 -0.004168 -0.000506 -0.012009 2.71716 13.65110 4.69942 -0.011105 -0.196357 -0.172653 4.63916 13.62025 3.33942 0.018272 -0.138531 -0.004418 2.67716 11.59765 0.71562 -0.004033 0.014592 -0.022829 2.63963 5.79603 4.78990 0.001904 -0.001035 0.001045 4.59650 11.61018 2.09733 0.001020 -0.002304 0.024380 4.55512 5.78117 3.40241 0.001264 0.004634 -0.001525 2.66629 7.78170 6.11560 0.001217 0.001068 -0.001591 2.67298 9.70571 10.17779 0.002762 0.005012 0.013456 4.58209 7.78922 7.51353 0.007052 0.001980 0.008213 4.59026 9.76064 8.80543 -0.001455 -0.001682 -0.013321 2.66971 13.58945 10.30194 -0.023107 -0.019557 -0.067388 4.57955 13.65785 8.92412 -0.000914 0.018319 0.053375 2.67798 11.73100 6.10380 0.004394 -0.010868 -0.014703 2.63793 5.78016 10.21787 0.000114 -0.001064 0.004067 4.59666 11.74461 7.50271 -0.002101 0.005223 0.029308 4.55387 5.80000 8.83346 0.006291 0.002744 -0.011074 4.61573 16.68620 8.02606 -0.179941 0.185752 -0.197847 2.72287 15.00085 5.63824 0.360141 0.265297 -0.042893 0.85697 14.93033 2.30016 0.001769 0.005730 0.012934 2.55517 4.49982 5.86782 0.002995 0.000949 -0.000275 0.63849 4.47494 2.34144 -0.001578 -0.003222 -0.002076 2.76532 14.91009 0.49911 0.014721 0.011112 0.029703 0.84380 15.09879 8.11429 1.603158 -0.705665 -0.193403 2.55421 4.47308 0.44545 0.001415 -0.000182 0.000008 0.64009 4.51176 7.74703 0.001112 -0.002645 0.000340 6.48758 15.07187 5.63171 -0.120136 0.105212 0.123103 4.70928 14.91505 2.27091 -0.020653 0.077148 0.053883 6.38668 4.50538 5.87072 0.001068 0.000085 -0.001090 4.47184 4.47245 2.33944 -0.001495 0.001032 0.001005 6.60562 14.92281 0.47933 0.001033 0.012891 0.027988 4.53677 15.05348 8.05076 0.005500 -0.015155 -0.026921 6.38759 4.47389 0.44514 0.000251 0.001999 0.000464 4.47078 4.51019 7.74807 0.000307 -0.004250 0.000088 0.09152 15.02523 1.64831 -0.006736 -0.001740 -0.006728 7.14736 4.42265 6.52313 0.001176 -0.001231 -0.001541 1.39692 4.38611 1.68923 0.002261 0.001071 0.000754 2.00310 15.02587 1.15236 0.002480 -0.005545 -0.014561 0.22156 15.78139 7.95369 -1.485462 1.373375 -0.208528 7.14506 4.38840 1.09928 0.002354 -0.001078 -0.002556 1.40140 4.42536 7.09605 0.000576 -0.001350 0.001575 7.21294 15.72581 5.65037 0.123593 0.109712 -0.055274 3.93006 15.02316 1.63693 -0.019273 -0.000063 -0.022876 3.31487 4.41683 6.52094 0.003993 -0.000606 -0.000842 5.22954 4.38531 1.68590 0.002190 0.000719 0.003402 5.84083 15.02369 1.13674 0.016871 0.006417 -0.029847 3.31312 4.38544 1.09742 0.000570 -0.000273 -0.000003 5.23184 4.42607 7.09633 0.001850 -0.001847 0.002584 3.49759 18.50032 6.95107 0.108978 -2.425701 -0.237020 3.59185 17.35751 6.86347 -0.091789 1.280132 0.226818 6.17232 17.04918 7.81634 0.101885 -0.031050 0.023177 2.87785 17.23865 4.20504 0.500467 0.176034 -1.061573 4.28521 17.24461 9.48513 0.010701 -0.003122 0.074182 1.11404 16.95467 5.89245 -0.340634 -0.049246 -0.030584 3.25511 20.08210 7.22167 0.020822 -0.046237 -0.015611 4.38028 19.73254 6.00678 0.202562 0.564666 -0.218951 ----------------------------------------------------------------------------------- total drift: -0.005137 -0.027415 -0.037878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.9754225357 eV energy without entropy= -443.9482047405 energy(sigma->0) = -443.96634994 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.928 0.168 1.800 6 0.709 0.928 0.151 1.788 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.631 0.965 0.495 2.092 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.723 0.923 0.060 1.707 16 0.711 0.926 0.151 1.788 17 0.703 0.934 0.185 1.822 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.726 0.918 0.055 1.700 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.923 0.170 1.797 27 0.710 0.927 0.152 1.789 28 0.725 0.941 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.711 0.926 0.152 1.788 37 0.704 0.915 0.168 1.787 38 0.725 0.922 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.953 0.484 2.064 43 1.237 2.974 0.005 4.217 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.236 2.996 0.010 4.242 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.243 2.948 0.010 4.202 52 1.246 2.938 0.009 4.194 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.933 0.009 4.190 56 1.235 2.976 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.158 0.007 0.001 0.165 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.119 0.003 0.000 0.122 74 0.959 2.221 0.007 3.186 75 1.472 3.755 0.005 5.232 76 1.474 3.762 0.006 5.242 77 1.474 3.751 0.006 5.231 78 1.471 3.759 0.005 5.235 79 1.502 3.560 0.003 5.066 80 1.504 3.555 0.003 5.062 -------------------------------------------------- tot 61.80 110.46 5.05 177.31 total amount of memory used by VASP MPI-rank0 810229. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9214. 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): 849.799 User time (sec): 847.723 System time (sec): 2.076 Elapsed time (sec): 849.843 Maximum memory used (kb): 1608192. Average memory used (kb): N/A Minor page faults: 198536 Major page faults: 0 Voluntary context switches: 9099