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 17:52:00 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 24 2.37 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.37 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.33 2 2.36 3 2.36 23 2.36 5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.105 0.538 0.309- 44 1.68 26 2.34 5 2.36 9 2.37 7 0.851 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.230 0.442- 53 1.69 31 2.36 10 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 28 2.36 7 2.37 6 2.37 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.37 3 2.38 11 0.343 0.661 0.516- 76 1.63 43 1.66 78 1.68 74 1.79 80 1.81 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 33 2.36 13 2.36 14 2.37 20 2.39 16 0.849 0.537 0.949- 55 1.68 37 2.35 17 2.36 7 2.36 17 0.102 0.543 0.826- 48 1.66 36 2.34 16 2.36 20 2.41 18 0.851 0.464 0.563- 2 2.37 20 2.37 40 2.37 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.693- 18 2.37 38 2.38 15 2.39 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.386 0.445- 4 2.36 25 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.358 0.541 0.431- 43 1.68 27 2.33 6 2.34 38 2.37 27 0.608 0.539 0.308- 52 1.68 26 2.33 30 2.36 5 2.36 28 0.351 0.458 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.602 0.459 0.194- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.349 0.308 0.565- 23 2.36 14 2.37 34 2.37 29 2.40 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 33 2.36 13 2.36 34 2.36 40 2.38 36 0.349 0.537 0.952- 47 1.68 17 2.34 37 2.34 28 2.35 37 0.598 0.539 0.826- 56 1.66 36 2.34 16 2.35 40 2.38 38 0.350 0.466 0.562- 40 2.37 26 2.37 20 2.38 23 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.659 0.746- 77 1.59 75 1.60 56 1.62 74 1.74 43 0.373 0.596 0.516- 11 1.66 26 1.68 44 0.111 0.590 0.211- 59 1.01 6 1.68 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 0.365 0.589 0.047- 62 1.01 36 1.68 48 0.142 0.603 0.771- 63 0.97 17 1.66 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 0.862 0.592 0.533- 66 0.98 5 1.66 52 0.615 0.591 0.213- 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 1.68 56 0.599 0.595 0.746- 42 1.62 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.105- 47 1.01 63 0.061 0.620 0.716- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.940 0.622 0.519- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.434 0.753 0.660- 79 1.00 74 0.448 0.689 0.648- 42 1.74 11 1.79 75 0.791 0.679 0.716- 42 1.60 76 0.296 0.680 0.376- 11 1.63 77 0.548 0.680 0.880- 42 1.59 78 0.138 0.668 0.568- 11 1.68 79 0.432 0.793 0.662- 73 1.00 80 0.560 0.688 0.493- 11 1.81 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) 0.849059580 0.307501420 0.063183800 0.849888570 0.385171860 0.444630320 0.099093700 0.307337090 0.192686060 0.099316440 0.383470490 0.317687640 0.856855780 0.541182030 0.436819120 0.105153140 0.538468930 0.308764290 0.850948300 0.458686900 0.065832730 0.845314880 0.229620870 0.442034530 0.100722800 0.458955040 0.194063080 0.095201230 0.228877980 0.313967100 0.343271330 0.661154270 0.515751480 0.849366030 0.307916570 0.565062100 0.849699090 0.384016240 0.939034290 0.099440660 0.308912310 0.693831570 0.100202800 0.387493590 0.812589510 0.849303200 0.537430980 0.948816870 0.102303810 0.543177530 0.825851390 0.851079480 0.463844840 0.562899120 0.845325860 0.228891870 0.942535640 0.100162040 0.466813350 0.692570350 0.095548320 0.229901320 0.815126550 0.349020330 0.307569830 0.063122200 0.348923660 0.386451550 0.444968380 0.598999050 0.307555050 0.192546270 0.599596380 0.383681530 0.318210540 0.357848590 0.540849630 0.430616060 0.607844380 0.538768810 0.308322270 0.351242400 0.458406630 0.067741680 0.345326810 0.229581280 0.441792280 0.602157180 0.459285130 0.194394530 0.595388690 0.229167340 0.314063600 0.349000220 0.308342710 0.564520260 0.350025160 0.384234050 0.939682520 0.598939620 0.308250050 0.693485300 0.599431470 0.386200450 0.812765390 0.349100830 0.536518810 0.951554610 0.597601670 0.539169930 0.825605860 0.349963480 0.465996880 0.562314650 0.345584580 0.228857650 0.942638700 0.599996040 0.464559780 0.691340040 0.595362100 0.229543610 0.814842650 0.597924250 0.659186360 0.745597850 0.372983000 0.596147130 0.515637060 0.111362980 0.589575120 0.210506930 0.334575280 0.178182610 0.540730170 0.084226390 0.177153500 0.216030540 0.364555580 0.588634030 0.046779630 0.142057940 0.603103410 0.771137920 0.334337510 0.177306940 0.040993420 0.084508060 0.179231050 0.714223640 0.862385260 0.592051590 0.533199220 0.614649000 0.590897370 0.212649120 0.834290060 0.178269040 0.541010430 0.584526510 0.177534800 0.215897360 0.860913510 0.589708130 0.044571250 0.598771600 0.595027240 0.745698200 0.834466650 0.177331590 0.040846070 0.584455920 0.178668970 0.714556640 0.011538760 0.593249930 0.150113050 0.933400130 0.175118380 0.601288210 0.183092630 0.173712360 0.155786690 0.263989470 0.593915270 0.105394470 0.060543950 0.620235550 0.716144740 0.933317460 0.173827580 0.101076440 0.183911290 0.175616910 0.654318510 0.939688270 0.622058420 0.518503130 0.513592190 0.594079240 0.153268210 0.433656670 0.174745790 0.600925730 0.683419530 0.174062380 0.155702540 0.761660410 0.594362320 0.104697980 0.433209820 0.173907570 0.101227990 0.683698200 0.175296860 0.654413880 0.433583450 0.753176010 0.659786960 0.447920470 0.689184850 0.647653530 0.791299940 0.679074140 0.716479160 0.296256030 0.680138770 0.376146460 0.548302810 0.680217060 0.879627990 0.137896500 0.667824280 0.567834590 0.432227430 0.792681280 0.662406280 0.560238140 0.688124350 0.493123980 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) 0.84905958 0.30750142 0.06318380 0.84988857 0.38517186 0.44463032 0.09909370 0.30733709 0.19268606 0.09931644 0.38347049 0.31768764 0.85685578 0.54118203 0.43681912 0.10515314 0.53846893 0.30876429 0.85094830 0.45868690 0.06583273 0.84531488 0.22962087 0.44203453 0.10072280 0.45895504 0.19406308 0.09520123 0.22887798 0.31396710 0.34327133 0.66115427 0.51575148 0.84936603 0.30791657 0.56506210 0.84969909 0.38401624 0.93903429 0.09944066 0.30891231 0.69383157 0.10020280 0.38749359 0.81258951 0.84930320 0.53743098 0.94881687 0.10230381 0.54317753 0.82585139 0.85107948 0.46384484 0.56289912 0.84532586 0.22889187 0.94253564 0.10016204 0.46681335 0.69257035 0.09554832 0.22990132 0.81512655 0.34902033 0.30756983 0.06312220 0.34892366 0.38645155 0.44496838 0.59899905 0.30755505 0.19254627 0.59959638 0.38368153 0.31821054 0.35784859 0.54084963 0.43061606 0.60784438 0.53876881 0.30832227 0.35124240 0.45840663 0.06774168 0.34532681 0.22958128 0.44179228 0.60215718 0.45928513 0.19439453 0.59538869 0.22916734 0.31406360 0.34900022 0.30834271 0.56452026 0.35002516 0.38423405 0.93968252 0.59893962 0.30825005 0.69348530 0.59943147 0.38620045 0.81276539 0.34910083 0.53651881 0.95155461 0.59760167 0.53916993 0.82560586 0.34996348 0.46599688 0.56231465 0.34558458 0.22885765 0.94263870 0.59999604 0.46455978 0.69134004 0.59536210 0.22954361 0.81484265 0.59792425 0.65918636 0.74559785 0.37298300 0.59614713 0.51563706 0.11136298 0.58957512 0.21050693 0.33457528 0.17818261 0.54073017 0.08422639 0.17715350 0.21603054 0.36455558 0.58863403 0.04677963 0.14205794 0.60310341 0.77113792 0.33433751 0.17730694 0.04099342 0.08450806 0.17923105 0.71422364 0.86238526 0.59205159 0.53319922 0.61464900 0.59089737 0.21264912 0.83429006 0.17826904 0.54101043 0.58452651 0.17753480 0.21589736 0.86091351 0.58970813 0.04457125 0.59877160 0.59502724 0.74569820 0.83446665 0.17733159 0.04084607 0.58445592 0.17866897 0.71455664 0.01153876 0.59324993 0.15011305 0.93340013 0.17511838 0.60128821 0.18309263 0.17371236 0.15578669 0.26398947 0.59391527 0.10539447 0.06054395 0.62023555 0.71614474 0.93331746 0.17382758 0.10107644 0.18391129 0.17561691 0.65431851 0.93968827 0.62205842 0.51850313 0.51359219 0.59407924 0.15326821 0.43365667 0.17474579 0.60092573 0.68341953 0.17406238 0.15570254 0.76166041 0.59436232 0.10469798 0.43320982 0.17390757 0.10122799 0.68369820 0.17529686 0.65441388 0.43358345 0.75317601 0.65978696 0.44792047 0.68918485 0.64765353 0.79129994 0.67907414 0.71647916 0.29625603 0.68013877 0.37614646 0.54830281 0.68021706 0.87962799 0.13789650 0.66782428 0.56783459 0.43222743 0.79268128 0.66240628 0.56023814 0.68812435 0.49312398 position of ions in cartesian coordinates (Angst): 6.50642847 7.78784246 0.68473927 6.51278110 9.75493956 4.81857438 0.75936493 7.78368061 2.08818893 0.76107181 9.71185032 3.44286355 6.56617153 13.70608433 4.73392238 0.80579903 13.63737181 3.34615889 6.52090192 11.61679617 0.71344641 6.47773246 5.81542408 4.79044313 0.77184889 11.62358713 2.10311205 0.72953655 5.79660950 3.40254309 2.63052253 16.74452527 5.58933288 6.50877682 7.79835664 6.12372489 6.51132910 9.72567210 10.17655875 0.76202372 7.82357495 7.51923312 0.76786408 9.81374016 8.80624379 6.50829535 13.61108449 10.28257511 0.78396433 13.75662276 8.94996623 6.52190716 11.74742719 6.10028412 6.47781660 5.79696128 10.21450379 0.76755173 11.82260826 7.50556495 0.73219633 5.82252681 8.83373836 2.67457769 7.78957503 0.68407169 2.67383690 9.78734925 4.82223803 4.59018962 7.78920071 2.08667399 4.59476702 9.71719517 3.44853036 2.74222953 13.69766590 4.66669820 4.65797227 13.64496664 3.34136860 2.69160564 11.60969799 0.73413420 2.64627388 5.81442141 4.78781780 4.61439069 11.63194706 2.10670406 4.56252307 5.80393789 3.40358889 2.67442359 7.80914914 6.11785283 2.68227780 9.73118840 10.18358379 4.58973420 7.80680242 7.51548050 4.59350330 9.78098984 8.80814985 2.67519457 13.58798269 10.31224471 4.57948136 13.65512548 8.94730536 2.68180514 11.80193018 6.09395006 2.64824919 5.79609462 10.21562068 4.59782965 11.76553390 7.49223176 4.56231931 5.81346738 8.83066166 4.58195332 16.69468559 8.08023776 2.85820603 15.09814144 5.58809288 0.85338565 14.93169740 2.28131833 2.56388383 4.51268842 5.86003344 0.64543525 4.48662497 2.34117913 2.79362587 14.90786317 0.50696301 1.08860420 15.27431758 8.35702213 2.56206177 4.49051102 0.44425635 0.64759371 4.53924142 7.74022728 6.60854449 14.99441698 5.77841858 4.71011675 14.96518497 2.30453380 6.39324816 4.51487736 5.86307069 4.47928510 4.49628185 2.33973582 6.59726632 14.93506604 0.48303022 4.58844665 15.06977889 8.08132527 6.39460139 4.49113531 0.44265948 4.47874416 4.52500607 7.74383609 0.08842267 15.02476638 1.62681415 7.15273854 4.43508312 6.51631667 1.40305713 4.39947397 1.68830086 2.02297771 15.04161691 1.14218727 0.46395434 15.70820959 7.76104675 7.15210503 4.40239206 1.09539166 1.40933061 4.44770899 7.09101982 7.20092518 15.75437596 5.61915323 3.93570831 15.04576965 1.66100744 3.32315443 4.42564683 6.51238838 5.23711220 4.40833865 1.68738891 5.83667989 15.05293899 1.13463923 3.31973017 4.40441790 1.09703405 5.23924768 4.43960334 7.09205337 3.32259334 19.07508626 7.15028283 3.43245935 17.45443335 7.01878969 6.06381057 17.19836748 7.76467094 2.27023958 17.22533052 4.07639699 4.20169926 17.22731330 9.53275723 1.05671467 16.91345128 6.15377109 3.31220202 20.07560463 7.17866908 4.29316089 17.42757491 5.34411278 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2353 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2099465E+04 (-0.1160051E+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 = 23522.73866645 -Hartree energ DENC = -37703.51852962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95668986 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01575296 eigenvalues EBANDS = -529.81497073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.46496181 eV energy without entropy = 2099.44920885 energy(sigma->0) = 2099.45971082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2236911E+04 (-0.2144564E+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 = 23522.73866645 -Hartree energ DENC = -37703.51852962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95668986 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01061809 eigenvalues EBANDS = -2766.72054993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.44575227 eV energy without entropy = -137.45637036 energy(sigma->0) = -137.44929163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3263317E+03 (-0.3209317E+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 = 23522.73866645 -Hartree energ DENC = -37703.51852962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95668986 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02895925 eigenvalues EBANDS = -3093.01262594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.77740562 eV energy without entropy = -463.74844636 energy(sigma->0) = -463.76775253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1302376E+02 (-0.1297576E+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 = 23522.73866645 -Hartree energ DENC = -37703.51852962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95668986 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02884084 eigenvalues EBANDS = -3106.03650356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.80116483 eV energy without entropy = -476.77232399 energy(sigma->0) = -476.79155122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4779772E+00 (-0.4777335E+00) number of electron 325.9999736 magnetization augmentation part 12.2156073 magnetization Broyden mixing: rms(total) = 0.42666E+01 rms(broyden)= 0.42632E+01 rms(prec ) = 0.44646E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -37703.51852962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.95668986 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02887505 eigenvalues EBANDS = -3106.51444653 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.27914202 eV energy without entropy = -477.25026696 energy(sigma->0) = -477.26951700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2849110E+02 (-0.1486001E+02) number of electron 325.9999752 magnetization augmentation part 9.3340901 magnetization Broyden mixing: rms(total) = 0.27211E+01 rms(broyden)= 0.27190E+01 rms(prec ) = 0.27856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38111.18102423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.39296657 PAW double counting = 19841.15964186 -19172.22748383 entropy T*S EENTRO = -0.00949040 eigenvalues EBANDS = -2690.54319334 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.78804271 eV energy without entropy = -448.77855231 energy(sigma->0) = -448.78487924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2982543E+01 (-0.3004275E+01) number of electron 325.9999755 magnetization augmentation part 8.8428915 magnetization Broyden mixing: rms(total) = 0.12854E+01 rms(broyden)= 0.12850E+01 rms(prec ) = 0.13135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 1.0812 1.0812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38151.44700634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.99428210 PAW double counting = 26566.57656600 -25897.49018493 entropy T*S EENTRO = -0.01704119 eigenvalues EBANDS = -2651.04265600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80549969 eV energy without entropy = -445.78845850 energy(sigma->0) = -445.79981930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.2048873E+00 (-0.7476843E+00) number of electron 325.9999758 magnetization augmentation part 9.4027006 magnetization Broyden mixing: rms(total) = 0.82577E+00 rms(broyden)= 0.82272E+00 rms(prec ) = 0.90926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1132 1.6942 0.8226 0.8226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38156.46927842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.64105025 PAW double counting = 30610.64724071 -29940.73723418 entropy T*S EENTRO = -0.05179245 eigenvalues EBANDS = -2648.25113899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60061242 eV energy without entropy = -445.54881998 energy(sigma->0) = -445.58334827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.1201329E+01 (-0.2584034E+01) number of electron 325.9999750 magnetization augmentation part 9.0561461 magnetization Broyden mixing: rms(total) = 0.65728E+00 rms(broyden)= 0.65344E+00 rms(prec ) = 0.71809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0664 2.0481 0.8509 0.8509 0.5155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38191.79021875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.25397024 PAW double counting = 32993.96052249 -32324.62301906 entropy T*S EENTRO = 0.00916490 eigenvalues EBANDS = -2617.23290178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.80194132 eV energy without entropy = -446.81110621 energy(sigma->0) = -446.80499628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.8002192E+00 (-0.1379982E+00) number of electron 325.9999751 magnetization augmentation part 8.9977976 magnetization Broyden mixing: rms(total) = 0.53348E+00 rms(broyden)= 0.53306E+00 rms(prec ) = 0.59156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0926 2.2377 1.0099 1.0099 0.6029 0.6029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38206.98669201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61904137 PAW double counting = 34166.96880069 -33497.65292305 entropy T*S EENTRO = 0.00327751 eigenvalues EBANDS = -2602.57376727 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00172210 eV energy without entropy = -446.00499962 energy(sigma->0) = -446.00281461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.5638259E+00 (-0.7213617E-01) number of electron 325.9999750 magnetization augmentation part 9.0545199 magnetization Broyden mixing: rms(total) = 0.37714E+00 rms(broyden)= 0.37703E+00 rms(prec ) = 0.43181E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 2.3462 1.1312 1.1312 0.6968 0.6968 0.4597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38210.31487189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90735633 PAW double counting = 34406.15162151 -33736.55814891 entropy T*S EENTRO = 0.01734765 eigenvalues EBANDS = -2599.26174151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43789616 eV energy without entropy = -445.45524381 energy(sigma->0) = -445.44367871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.5291858E-01 (-0.3220601E+00) number of electron 325.9999757 magnetization augmentation part 9.3474922 magnetization Broyden mixing: rms(total) = 0.49697E+00 rms(broyden)= 0.49204E+00 rms(prec ) = 0.55864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0412 2.5149 1.0546 1.0546 1.0227 0.6179 0.6179 0.4057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38213.09570028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95689048 PAW double counting = 34373.43537564 -33703.68226594 entropy T*S EENTRO = -0.06774998 eigenvalues EBANDS = -2596.55206816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38497759 eV energy without entropy = -445.31722760 energy(sigma->0) = -445.36239426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.2884483E-01 (-0.2466008E+00) number of electron 325.9999750 magnetization augmentation part 9.0926902 magnetization Broyden mixing: rms(total) = 0.26161E+00 rms(broyden)= 0.25596E+00 rms(prec ) = 0.29708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9597 2.5378 1.0646 1.0400 1.0400 0.6465 0.6465 0.4814 0.2205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38217.76544003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51923194 PAW double counting = 34620.24099797 -33950.61497905 entropy T*S EENTRO = -0.01140769 eigenvalues EBANDS = -2592.34507656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35613275 eV energy without entropy = -445.34472506 energy(sigma->0) = -445.35233019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1049357E-02 (-0.1040892E-01) number of electron 325.9999751 magnetization augmentation part 9.0743448 magnetization Broyden mixing: rms(total) = 0.25364E+00 rms(broyden)= 0.25349E+00 rms(prec ) = 0.29197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0170 2.5203 1.8162 0.9933 0.9933 0.6987 0.6987 0.5431 0.5431 0.3463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38218.46041622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56045229 PAW double counting = 34630.18233273 -33960.55782986 entropy T*S EENTRO = -0.01629925 eigenvalues EBANDS = -2591.68596245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35718211 eV energy without entropy = -445.34088286 energy(sigma->0) = -445.35174903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.5351357E-01 (-0.8563714E-03) number of electron 325.9999752 magnetization augmentation part 9.1191845 magnetization Broyden mixing: rms(total) = 0.14071E+00 rms(broyden)= 0.14045E+00 rms(prec ) = 0.16187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0865 2.4359 2.4359 1.0630 0.9927 0.9927 0.7222 0.7222 0.5854 0.5854 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38218.22816392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.51398170 PAW double counting = 34498.81072708 -33829.09948312 entropy T*S EENTRO = -0.02620408 eigenvalues EBANDS = -2591.89506686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30366854 eV energy without entropy = -445.27746446 energy(sigma->0) = -445.29493385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1611637E-01 (-0.1028898E-01) number of electron 325.9999753 magnetization augmentation part 9.1646543 magnetization Broyden mixing: rms(total) = 0.36452E-01 rms(broyden)= 0.34836E-01 rms(prec ) = 0.40099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 2.8126 2.3169 1.2712 1.1216 0.9929 0.9929 0.5875 0.5875 0.6581 0.6581 0.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38218.18681797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48416529 PAW double counting = 34425.84120447 -33756.08375038 entropy T*S EENTRO = -0.02085987 eigenvalues EBANDS = -2591.94203436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28755217 eV energy without entropy = -445.26669230 energy(sigma->0) = -445.28059888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6873015E-02 (-0.9469556E-03) number of electron 325.9999753 magnetization augmentation part 9.1684315 magnetization Broyden mixing: rms(total) = 0.25417E-01 rms(broyden)= 0.25294E-01 rms(prec ) = 0.29492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 3.0172 2.4808 1.6812 0.9410 0.9410 0.9400 0.5891 0.5891 0.7075 0.7075 0.6711 0.3312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38219.31697162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55381818 PAW double counting = 34445.63723071 -33775.89272855 entropy T*S EENTRO = -0.02249319 eigenvalues EBANDS = -2590.87382137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29442519 eV energy without entropy = -445.27193200 energy(sigma->0) = -445.28692746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1556842E-02 (-0.1079890E-03) number of electron 325.9999753 magnetization augmentation part 9.1754115 magnetization Broyden mixing: rms(total) = 0.16232E-01 rms(broyden)= 0.15974E-01 rms(prec ) = 0.17127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 2.5814 2.5814 2.0567 1.1322 1.1322 1.0230 1.0230 0.5880 0.5880 0.7586 0.6952 0.6952 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38219.54600775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55937356 PAW double counting = 34446.11695253 -33776.37532435 entropy T*S EENTRO = -0.02743964 eigenvalues EBANDS = -2590.64407703 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29598203 eV energy without entropy = -445.26854239 energy(sigma->0) = -445.28683548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1448377E-02 (-0.7486269E-04) number of electron 325.9999753 magnetization augmentation part 9.1702805 magnetization Broyden mixing: rms(total) = 0.13709E-01 rms(broyden)= 0.13687E-01 rms(prec ) = 0.15761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 3.2722 2.4827 1.9555 1.2997 1.2997 0.9740 0.9740 0.8834 0.5881 0.5881 0.6950 0.6950 0.3314 0.5534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38219.80305757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57221563 PAW double counting = 34461.99879182 -33792.27113720 entropy T*S EENTRO = -0.02415516 eigenvalues EBANDS = -2590.39062857 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29743040 eV energy without entropy = -445.27327524 energy(sigma->0) = -445.28937868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1712379E-02 (-0.9317474E-04) number of electron 325.9999753 magnetization augmentation part 9.1700244 magnetization Broyden mixing: rms(total) = 0.92280E-02 rms(broyden)= 0.92226E-02 rms(prec ) = 0.10444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 3.1309 2.2687 1.8793 1.8793 0.9398 0.9398 1.0814 1.0814 0.5882 0.5882 0.6998 0.6998 0.7569 0.7569 0.3314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.35953199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60530431 PAW double counting = 34480.28304163 -33810.56608331 entropy T*S EENTRO = -0.02511150 eigenvalues EBANDS = -2589.85730258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29914278 eV energy without entropy = -445.27403128 energy(sigma->0) = -445.29077228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.5571697E-03 (-0.2229611E-04) number of electron 325.9999753 magnetization augmentation part 9.1706758 magnetization Broyden mixing: rms(total) = 0.52442E-02 rms(broyden)= 0.52277E-02 rms(prec ) = 0.59581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1980 3.5631 2.4535 2.4535 1.4940 1.0243 1.0243 1.0889 1.0889 0.5881 0.5881 0.6901 0.6901 0.7597 0.7597 0.3314 0.5699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.50008696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61281546 PAW double counting = 34488.90742300 -33819.19380214 entropy T*S EENTRO = -0.02580692 eigenvalues EBANDS = -2589.72078305 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29969995 eV energy without entropy = -445.27389303 energy(sigma->0) = -445.29109765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1294556E-02 (-0.2485491E-04) number of electron 325.9999753 magnetization augmentation part 9.1735620 magnetization Broyden mixing: rms(total) = 0.86430E-02 rms(broyden)= 0.85644E-02 rms(prec ) = 0.99094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2527 4.0132 2.6013 2.6013 1.3205 1.3205 1.3211 1.0122 1.0122 0.9771 0.9771 0.5881 0.5881 0.6971 0.6971 0.3314 0.6924 0.5446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.76029714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62558235 PAW double counting = 34501.16083592 -33831.45607556 entropy T*S EENTRO = -0.02838722 eigenvalues EBANDS = -2589.46319352 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30099451 eV energy without entropy = -445.27260729 energy(sigma->0) = -445.29153210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3735127E-03 (-0.1091253E-04) number of electron 325.9999753 magnetization augmentation part 9.1731097 magnetization Broyden mixing: rms(total) = 0.71825E-02 rms(broyden)= 0.71821E-02 rms(prec ) = 0.82402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3050 4.2396 3.1311 2.6406 1.6543 1.6543 1.0396 1.0396 1.0563 1.0563 0.5881 0.5881 1.0002 0.6976 0.6976 0.3314 0.7416 0.7416 0.5929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.72241649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62703742 PAW double counting = 34502.43837977 -33832.73658871 entropy T*S EENTRO = -0.02807746 eigenvalues EBANDS = -2589.50024321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30136802 eV energy without entropy = -445.27329056 energy(sigma->0) = -445.29200887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2206492E-03 (-0.3414955E-05) number of electron 325.9999753 magnetization augmentation part 9.1715416 magnetization Broyden mixing: rms(total) = 0.30788E-02 rms(broyden)= 0.30478E-02 rms(prec ) = 0.33505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 5.2770 2.8991 2.3632 1.6324 1.6324 1.0794 1.0794 1.0826 1.0826 1.0065 1.0065 0.5881 0.5881 0.9097 0.6992 0.6992 0.3314 0.7207 0.5608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.59010960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62409840 PAW double counting = 34500.97735571 -33831.27585004 entropy T*S EENTRO = -0.02699933 eigenvalues EBANDS = -2589.63062447 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30158867 eV energy without entropy = -445.27458934 energy(sigma->0) = -445.29258889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1488 total energy-change (2. order) :-0.1717515E-03 (-0.2573558E-05) number of electron 325.9999753 magnetization augmentation part 9.1727070 magnetization Broyden mixing: rms(total) = 0.48278E-02 rms(broyden)= 0.48231E-02 rms(prec ) = 0.56009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 5.2045 2.8969 2.2923 2.2923 1.3319 1.3319 1.0947 1.0947 1.0495 1.0495 0.5881 0.5881 0.3314 0.6992 0.6992 0.8706 0.8706 0.8156 0.6242 0.6242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.49994961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61957844 PAW double counting = 34497.47729024 -33827.77360929 entropy T*S EENTRO = -0.02764496 eigenvalues EBANDS = -2589.71796588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30176042 eV energy without entropy = -445.27411546 energy(sigma->0) = -445.29254544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.3423373E-04 (-0.1392433E-05) number of electron 325.9999753 magnetization augmentation part 9.1728074 magnetization Broyden mixing: rms(total) = 0.40239E-02 rms(broyden)= 0.40237E-02 rms(prec ) = 0.46953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 5.6407 2.9571 2.4248 1.8747 1.8747 1.5866 1.5866 1.0435 1.0435 1.0896 1.0896 0.5881 0.5881 0.9137 0.9137 0.6986 0.6986 0.3314 0.7547 0.7143 0.5819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.42824402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61708020 PAW double counting = 34495.43442287 -33825.72890326 entropy T*S EENTRO = -0.02744721 eigenvalues EBANDS = -2589.78924389 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30179466 eV energy without entropy = -445.27434745 energy(sigma->0) = -445.29264559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.6857892E-04 (-0.1142815E-05) number of electron 325.9999753 magnetization augmentation part 9.1721823 magnetization Broyden mixing: rms(total) = 0.14834E-02 rms(broyden)= 0.14616E-02 rms(prec ) = 0.17352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 6.4889 3.0614 3.0614 2.3392 2.3392 1.4390 1.4390 1.0553 1.0553 0.5881 0.5881 1.0440 1.0440 0.3314 0.6985 0.6985 0.8836 0.8836 0.8650 0.8650 0.7022 0.5830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.30857575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61497993 PAW double counting = 34493.44091460 -33823.73361273 entropy T*S EENTRO = -0.02684937 eigenvalues EBANDS = -2589.90926057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30186323 eV energy without entropy = -445.27501387 energy(sigma->0) = -445.29291344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2702395E-04 (-0.9421775E-06) number of electron 325.9999753 magnetization augmentation part 9.1719978 magnetization Broyden mixing: rms(total) = 0.38634E-03 rms(broyden)= 0.34220E-03 rms(prec ) = 0.36876E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 6.4815 3.0639 3.0639 2.3454 2.3269 1.4383 1.4383 1.0555 1.0555 0.5881 0.5881 1.0447 1.0447 0.3314 0.6985 0.6985 0.8829 0.8829 0.8659 0.8659 0.7016 0.5831 0.0244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.21610460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61315095 PAW double counting = 34491.69007332 -33821.98183318 entropy T*S EENTRO = -0.02655329 eigenvalues EBANDS = -2590.00116410 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30189026 eV energy without entropy = -445.27533696 energy(sigma->0) = -445.29303916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1880762E-05 (-0.3239475E-06) number of electron 325.9999753 magnetization augmentation part 9.1719978 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23522.73866645 -Hartree energ DENC = -38220.21284762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61313693 PAW double counting = 34491.67206623 -33821.96386360 entropy T*S EENTRO = -0.02656549 eigenvalues EBANDS = -2590.00435925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30189214 eV energy without entropy = -445.27532665 energy(sigma->0) = -445.29303698 -------------------------------------------------------------------------------------------------------- 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 -89.7307 2 -89.7478 3 -89.7259 4 -89.7170 5 -89.8711 6 -89.8587 7 -89.5770 8 -90.0660 9 -89.5792 10 -90.0606 11 -90.6583 12 -89.6894 13 -89.7345 14 -89.7066 15 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0.321E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50643 7.78784 0.68474 0.011724 -0.001774 -0.042175 6.51278 9.75494 4.81857 -0.024672 0.009579 0.027218 0.75936 7.78368 2.08819 0.009470 -0.003439 0.049696 0.76107 9.71185 3.44286 0.015234 0.011232 0.024438 6.56617 13.70608 4.73392 0.051340 -0.073490 0.104751 0.80580 13.63737 3.34616 -0.130065 -0.087671 -0.136370 6.52090 11.61680 0.71345 0.019803 0.044554 -0.063536 6.47773 5.81542 4.79044 0.010068 0.007586 0.036303 0.77185 11.62359 2.10311 -0.017881 0.018702 0.032901 0.72954 5.79661 3.40254 0.007096 0.004569 -0.018498 2.63052 16.74453 5.58933 -0.209953 0.231250 0.136466 6.50878 7.79836 6.12372 0.002989 -0.010887 -0.049729 6.51133 9.72567 10.17656 0.038510 0.033339 0.025101 0.76202 7.82357 7.51923 0.006592 0.018046 0.068381 0.76786 9.81374 8.80624 0.003542 0.004296 -0.082457 6.50830 13.61108 10.28258 0.133534 0.050818 0.101697 0.78396 13.75662 8.94997 0.067564 -0.072204 -0.017382 6.52191 11.74743 6.10028 -0.008446 0.056120 -0.097339 6.47782 5.79696 10.21450 0.009007 0.002900 0.024087 0.76755 11.82261 7.50556 0.009951 0.032960 0.088065 0.73220 5.82253 8.83374 0.008828 0.032178 -0.050768 2.67458 7.78958 0.68407 0.000012 -0.028787 -0.050017 2.67384 9.78735 4.82224 0.031511 -0.028910 0.018793 4.59019 7.78920 2.08667 -0.010018 0.029292 0.072259 4.59477 9.71720 3.44853 -0.005859 0.026549 0.014236 2.74223 13.69767 4.66670 0.058813 0.831994 0.625928 4.65797 13.64497 3.34137 0.135407 -0.030833 -0.077012 2.69161 11.60970 0.73413 0.028622 0.014327 -0.023218 2.64627 5.81442 4.78782 -0.002537 0.037635 0.044407 4.61439 11.63195 2.10670 0.057747 -0.007227 -0.014243 4.56252 5.80394 3.40359 -0.001431 0.003970 -0.027065 2.67442 7.80915 6.11785 -0.004742 0.015225 -0.068912 2.68228 9.73119 10.18358 -0.029092 -0.024861 0.029510 4.58973 7.80680 7.51548 -0.004980 0.001607 0.042445 4.59350 9.78099 8.80815 0.000737 0.022223 -0.088780 2.67519 13.58798 10.31224 0.059267 -0.067942 0.167772 4.57948 13.65513 8.94731 0.025642 0.116761 -0.214486 2.68181 11.80193 6.09395 -0.031240 -0.198587 0.018293 2.64825 5.79609 10.21562 -0.005568 0.012079 0.031257 4.59783 11.76553 7.49223 0.009307 -0.010758 0.113242 4.56232 5.81347 8.83066 -0.001851 0.005488 -0.035537 4.58195 16.69469 8.08024 -0.119380 0.342339 -0.023084 2.85821 15.09814 5.58809 -0.173622 -0.214254 -0.477214 0.85339 14.93170 2.28132 -0.000604 0.060245 -0.041992 2.56388 4.51269 5.86003 -0.004296 0.032376 -0.007736 0.64544 4.48662 2.34118 -0.006318 0.007562 0.007535 2.79363 14.90786 0.50696 0.046624 0.020698 0.034270 1.08860 15.27432 8.35702 0.080861 -0.588055 0.236169 2.56206 4.49051 0.44426 -0.008981 -0.001223 -0.004994 0.64759 4.53924 7.74023 -0.007441 0.008414 0.013494 6.60854 14.99442 5.77842 -0.065369 -0.161898 0.056841 4.71012 14.96518 2.30453 0.025130 -0.017919 0.007831 6.39325 4.51488 5.86307 -0.006510 0.000319 -0.008369 4.47929 4.49628 2.33974 -0.007627 -0.003176 0.008525 6.59727 14.93507 0.48303 0.022443 -0.007905 -0.057812 4.58845 15.06978 8.08133 -0.041444 -0.018772 0.046706 6.39460 4.49114 0.44266 -0.010653 -0.004576 -0.003169 4.47874 4.52501 7.74384 -0.001208 0.000033 0.008250 0.08842 15.02477 1.62681 -0.006488 -0.014750 0.018032 7.15274 4.43508 6.51632 0.007891 -0.004310 0.004291 1.40306 4.39947 1.68830 0.008578 -0.003445 -0.003889 2.02298 15.04162 1.14219 -0.046853 0.018290 0.028136 0.46395 15.70821 7.76105 -0.268396 0.417299 -0.352240 7.15211 4.40239 1.09539 0.009550 -0.004090 0.004272 1.40933 4.44771 7.09102 0.007485 0.003405 -0.000544 7.20093 15.75438 5.61915 0.099940 0.234847 -0.063357 3.93571 15.04577 1.66101 -0.023098 0.037190 -0.047834 3.32315 4.42565 6.51239 0.006452 0.005742 0.001681 5.23711 4.40834 1.68739 0.009868 -0.007019 -0.008204 5.83668 15.05294 1.13464 -0.051429 0.010613 0.043670 3.31973 4.40442 1.09703 0.011578 -0.005824 0.007164 5.23925 4.43960 7.09205 0.006854 -0.004405 -0.000820 3.32259 19.07509 7.15028 0.013960 1.061237 0.040378 3.43246 17.45443 7.01879 -0.461889 -0.376410 0.230698 6.06381 17.19837 7.76467 -0.065331 -0.073927 -0.020682 2.27024 17.22533 4.07640 0.040276 -0.167699 0.442801 4.20170 17.22731 9.53276 0.005173 -0.089095 0.116327 1.05671 16.91345 6.15377 0.388279 -0.191420 -0.284832 3.31220 20.07560 7.17867 -0.028897 -0.931886 -0.000964 4.29316 17.42757 5.34411 0.290909 -0.396460 -0.689056 ----------------------------------------------------------------------------------- total drift: 0.036684 0.009540 0.053861 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3018921388 eV energy without entropy= -445.2753266535 energy(sigma->0) = -445.29303698 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.926 0.061 1.711 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.705 0.922 0.162 1.789 6 0.709 0.929 0.155 1.793 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.148 1.771 11 0.593 0.877 0.451 1.921 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.056 1.703 15 0.724 0.915 0.059 1.699 16 0.711 0.926 0.151 1.788 17 0.706 0.922 0.163 1.791 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.909 0.054 1.690 21 0.706 0.914 0.148 1.768 22 0.724 0.926 0.057 1.707 23 0.724 0.919 0.060 1.702 24 0.724 0.925 0.057 1.706 25 0.723 0.929 0.062 1.715 26 0.705 0.913 0.157 1.775 27 0.711 0.929 0.154 1.794 28 0.726 0.944 0.060 1.729 29 0.706 0.913 0.147 1.767 30 0.726 0.939 0.059 1.724 31 0.706 0.917 0.148 1.772 32 0.725 0.922 0.056 1.704 33 0.723 0.932 0.062 1.717 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.706 36 0.710 0.936 0.154 1.801 37 0.705 0.918 0.163 1.786 38 0.725 0.919 0.056 1.700 39 0.706 0.917 0.149 1.772 40 0.724 0.918 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.628 0.951 0.484 2.063 43 1.237 2.948 0.005 4.191 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.250 2.937 0.011 4.197 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.942 0.010 4.197 52 1.248 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.972 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.151 0.006 0.000 0.158 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 0.137 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.127 0.006 0.000 0.134 74 1.038 1.984 0.008 3.029 75 1.474 3.749 0.006 5.229 76 1.474 3.744 0.005 5.224 77 1.475 3.747 0.006 5.228 78 1.471 3.745 0.004 5.221 79 1.471 3.733 0.006 5.211 80 1.492 3.657 0.004 5.153 -------------------------------------------------- tot 61.84 110.23 4.96 177.03 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 787.129 User time (sec): 785.377 System time (sec): 1.752 Elapsed time (sec): 787.210 Maximum memory used (kb): 1582940. Average memory used (kb): N/A Minor page faults: 168518 Major page faults: 0 Voluntary context switches: 8616