vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 18:57:46 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 2.38 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 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 2.38 6 0.105 0.538 0.308- 44 1.68 26 2.36 5 2.36 9 2.36 7 0.850 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.341 0.661 0.517- 76 1.61 43 1.66 78 1.67 74 1.76 80 1.87 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- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.68 17 2.36 37 2.36 7 2.36 17 0.102 0.543 0.825- 48 1.65 36 2.35 16 2.36 20 2.41 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 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 2.38 3 2.38 39 2.38 23 0.349 0.386 0.444- 4 2.36 25 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.357 0.541 0.432- 43 1.65 27 2.34 6 2.36 38 2.39 27 0.607 0.539 0.309- 52 1.68 26 2.34 5 2.36 30 2.36 28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.36 29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.602 0.460 0.195- 25 2.34 7 2.36 28 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.35 37 2.35 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.350 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.465 0.692- 38 2.38 35 2.38 18 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 0.660 0.745- 77 1.59 75 1.60 56 1.63 74 1.73 43 0.367 0.596 0.515- 26 1.65 11 1.66 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.68 48 0.136 0.603 0.773- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.862 0.592 0.534- 66 0.98 5 1.66 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.598 0.595 0.745- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.065 0.622 0.714- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.942 0.622 0.521- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.753 0.657- 79 0.98 74 0.449 0.688 0.646- 42 1.73 11 1.76 75 0.792 0.679 0.718- 42 1.60 76 0.295 0.679 0.379- 11 1.61 77 0.548 0.680 0.879- 42 1.59 78 0.137 0.667 0.570- 11 1.67 79 0.433 0.791 0.662- 73 0.98 80 0.564 0.689 0.491- 11 1.87 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) 0.849082000 0.307556710 0.062999610 0.849774110 0.385197150 0.444586720 0.099077160 0.307353700 0.192699790 0.099223640 0.383479390 0.317681130 0.857204240 0.541353640 0.437130290 0.104509610 0.538185200 0.307973500 0.849921220 0.458773480 0.065895540 0.845374360 0.229666610 0.442089560 0.100266130 0.458838000 0.193481620 0.095227230 0.228921550 0.313914880 0.341053430 0.661047150 0.517450100 0.849438720 0.307939190 0.564971960 0.849641960 0.384136370 0.939092810 0.099400550 0.308941390 0.694043790 0.100159330 0.387453590 0.812678760 0.850068250 0.537346730 0.949177390 0.101842180 0.542594950 0.825157830 0.851017310 0.463996570 0.562114720 0.845387670 0.228929170 0.942562380 0.100186080 0.466528390 0.692300350 0.095578650 0.229972370 0.815028670 0.349053610 0.307587980 0.062986210 0.349224100 0.385946030 0.444483090 0.599045090 0.307656070 0.192627350 0.599809210 0.383722350 0.318181530 0.356596010 0.541348940 0.432410670 0.607497580 0.539214710 0.309124790 0.351754050 0.458558320 0.067797110 0.345292340 0.229559620 0.441877150 0.602065320 0.459569830 0.195296980 0.595392130 0.229242730 0.314005170 0.348929230 0.308147140 0.564539920 0.350154300 0.384311960 0.939731050 0.599002140 0.308300050 0.693525330 0.599598930 0.386298100 0.812504100 0.349653720 0.536607580 0.951736370 0.598221130 0.539560070 0.824471470 0.350192610 0.465287090 0.562125540 0.345573490 0.228908070 0.942681470 0.600399320 0.464583190 0.691522790 0.595397100 0.229607500 0.814786230 0.598149730 0.659583320 0.744963480 0.367413910 0.595863910 0.515445410 0.111692660 0.589611820 0.210307280 0.334530450 0.178136300 0.540688940 0.084191020 0.177187610 0.216018640 0.364391450 0.588830890 0.046711050 0.136085750 0.602809100 0.773182300 0.334326530 0.177346310 0.041007490 0.084500950 0.179290580 0.714203320 0.862452850 0.592184800 0.533615940 0.614720240 0.590953970 0.212311320 0.834260880 0.178300890 0.541005450 0.584528920 0.177583770 0.215912020 0.861284390 0.589749810 0.044227350 0.597859210 0.595255570 0.745306610 0.834443940 0.177365120 0.040866920 0.584413020 0.178727320 0.714541800 0.011889010 0.593433720 0.150043330 0.933422370 0.175130890 0.601278650 0.183128630 0.173728970 0.155796310 0.263674700 0.593871640 0.105626400 0.065007850 0.621998810 0.713644130 0.933361180 0.173854870 0.101093380 0.183962460 0.175655650 0.654309820 0.942443190 0.621903440 0.521298610 0.513808540 0.594244170 0.152583120 0.433622330 0.174727040 0.600917160 0.683467460 0.174085250 0.155705210 0.762056750 0.594264470 0.104783170 0.433279510 0.173937300 0.101229830 0.683704980 0.175343840 0.654416250 0.435563420 0.752663540 0.657142720 0.448534640 0.688013540 0.646008530 0.792364680 0.679013630 0.717736120 0.295279080 0.679302610 0.378812450 0.547871140 0.680260490 0.879096440 0.137445960 0.667460620 0.569703870 0.432949560 0.791121350 0.662129260 0.563674150 0.689408770 0.491135510 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) 0.84908200 0.30755671 0.06299961 0.84977411 0.38519715 0.44458672 0.09907716 0.30735370 0.19269979 0.09922364 0.38347939 0.31768113 0.85720424 0.54135364 0.43713029 0.10450961 0.53818520 0.30797350 0.84992122 0.45877348 0.06589554 0.84537436 0.22966661 0.44208956 0.10026613 0.45883800 0.19348162 0.09522723 0.22892155 0.31391488 0.34105343 0.66104715 0.51745010 0.84943872 0.30793919 0.56497196 0.84964196 0.38413637 0.93909281 0.09940055 0.30894139 0.69404379 0.10015933 0.38745359 0.81267876 0.85006825 0.53734673 0.94917739 0.10184218 0.54259495 0.82515783 0.85101731 0.46399657 0.56211472 0.84538767 0.22892917 0.94256238 0.10018608 0.46652839 0.69230035 0.09557865 0.22997237 0.81502867 0.34905361 0.30758798 0.06298621 0.34922410 0.38594603 0.44448309 0.59904509 0.30765607 0.19262735 0.59980921 0.38372235 0.31818153 0.35659601 0.54134894 0.43241067 0.60749758 0.53921471 0.30912479 0.35175405 0.45855832 0.06779711 0.34529234 0.22955962 0.44187715 0.60206532 0.45956983 0.19529698 0.59539213 0.22924273 0.31400517 0.34892923 0.30814714 0.56453992 0.35015430 0.38431196 0.93973105 0.59900214 0.30830005 0.69352533 0.59959893 0.38629810 0.81250410 0.34965372 0.53660758 0.95173637 0.59822113 0.53956007 0.82447147 0.35019261 0.46528709 0.56212554 0.34557349 0.22890807 0.94268147 0.60039932 0.46458319 0.69152279 0.59539710 0.22960750 0.81478623 0.59814973 0.65958332 0.74496348 0.36741391 0.59586391 0.51544541 0.11169266 0.58961182 0.21030728 0.33453045 0.17813630 0.54068894 0.08419102 0.17718761 0.21601864 0.36439145 0.58883089 0.04671105 0.13608575 0.60280910 0.77318230 0.33432653 0.17734631 0.04100749 0.08450095 0.17929058 0.71420332 0.86245285 0.59218480 0.53361594 0.61472024 0.59095397 0.21231132 0.83426088 0.17830089 0.54100545 0.58452892 0.17758377 0.21591202 0.86128439 0.58974981 0.04422735 0.59785921 0.59525557 0.74530661 0.83444394 0.17736512 0.04086692 0.58441302 0.17872732 0.71454180 0.01188901 0.59343372 0.15004333 0.93342237 0.17513089 0.60127865 0.18312863 0.17372897 0.15579631 0.26367470 0.59387164 0.10562640 0.06500785 0.62199881 0.71364413 0.93336118 0.17385487 0.10109338 0.18396246 0.17565565 0.65430982 0.94244319 0.62190344 0.52129861 0.51380854 0.59424417 0.15258312 0.43362233 0.17472704 0.60091716 0.68346746 0.17408525 0.15570521 0.76205675 0.59426447 0.10478317 0.43327951 0.17393730 0.10122983 0.68370498 0.17534384 0.65441625 0.43556342 0.75266354 0.65714272 0.44853464 0.68801354 0.64600853 0.79236468 0.67901363 0.71773612 0.29527908 0.67930261 0.37881245 0.54787114 0.68026049 0.87909644 0.13744596 0.66746062 0.56970387 0.43294956 0.79112135 0.66212926 0.56367415 0.68940877 0.49113551 position of ions in cartesian coordinates (Angst): 6.50660027 7.78924275 0.68274315 6.51190398 9.75558006 4.81810188 0.75923818 7.78410128 2.08833773 0.76036068 9.71207573 3.44279300 6.56884181 13.71043056 4.73729461 0.80086759 13.63018601 3.33758889 6.51303130 11.61898891 0.71412710 6.47818826 5.81658250 4.79103951 0.76834938 11.62062296 2.09681062 0.72973579 5.79771296 3.40197717 2.61352654 16.74181233 5.60774127 6.50933386 7.79892951 6.12274802 6.51089130 9.72871453 10.17719295 0.76171635 7.82431143 7.52153300 0.76753096 9.81272711 8.80721102 6.51415801 13.60895075 10.28648216 0.78042681 13.74186822 8.94244994 6.52143075 11.75126993 6.09178337 6.47829025 5.79790595 10.21479358 0.76773595 11.81539131 7.50263889 0.73242875 5.82432624 8.83267760 2.67483272 7.79003470 0.68259793 2.67613920 9.77454634 4.81697881 4.59054243 7.79175916 2.08755268 4.59639796 9.71822898 3.44821597 2.73263088 13.71031152 4.68614686 4.65531471 13.65625959 3.35006572 2.69552646 11.61353972 0.73473491 2.64600973 5.81387285 4.78873756 4.61368675 11.63915743 2.11648415 4.56254943 5.80584723 3.40295567 2.67387958 7.80419610 6.11806589 2.68326742 9.73316156 10.18410972 4.59021330 7.80806873 7.51591432 4.59478656 9.78346294 8.80531818 2.67943142 13.59023089 10.31421449 4.58422834 13.66500624 8.93501168 2.68356099 11.78395390 6.09190063 2.64816421 5.79737156 10.21608419 4.60092003 11.76612679 7.49421227 4.56258752 5.81508547 8.83005022 4.58368120 16.70473908 8.07336292 2.81552953 15.09096856 5.58601592 0.85591202 14.93262688 2.27915467 2.56354029 4.51151556 5.85958662 0.64516421 4.48748885 2.34105017 2.79236812 14.91284889 0.50621979 1.04283871 15.26686383 8.37917761 2.56197763 4.49150812 0.44440883 0.64753923 4.54074909 7.74000707 6.60906243 14.99779068 5.78293468 4.71066267 14.96661844 2.30087298 6.39302455 4.51568400 5.86301672 4.47930357 4.49752208 2.33989470 6.60010841 14.93612164 0.47930329 4.58145491 15.07556162 8.07708151 6.39442736 4.49198450 0.44288544 4.47841541 4.52648385 7.74367527 0.09110667 15.02942108 1.62605858 7.15290896 4.43539995 6.51621306 1.40333300 4.39989464 1.68840512 2.02056559 15.04051193 1.14470076 0.49816166 15.75286626 7.73394698 7.15244006 4.40308321 1.09557524 1.40972273 4.44869012 7.09092564 7.22203641 15.75045090 5.64944857 3.93736622 15.04994670 1.65358294 3.32289128 4.42517196 6.51229550 5.23747949 4.40891786 1.68741784 5.83971708 15.05046082 1.13556246 3.32026421 4.40517085 1.09705399 5.23929963 4.44079316 7.09207905 3.33776604 19.06210735 7.12162651 3.43716580 17.42476852 7.00096240 6.07196978 17.19683500 7.77829294 2.26275312 17.20415376 4.10528901 4.19839133 17.22841322 9.52699669 1.05326214 16.90424115 6.17402896 3.31773577 20.03609753 7.17566694 4.31949138 17.46010439 5.32256322 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 4212 (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) : 0.2101246E+04 (-0.1160222E+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 = 23572.52011404 -Hartree energ DENC = -37750.26760514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07724675 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01541979 eigenvalues EBANDS = -531.18663069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.24589764 eV energy without entropy = 2101.23047785 energy(sigma->0) = 2101.24075771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239017E+04 (-0.2146346E+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 = 23572.52011404 -Hartree energ DENC = -37750.26760514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07724675 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01545744 eigenvalues EBANDS = -2770.20334430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.77077831 eV energy without entropy = -137.78623575 energy(sigma->0) = -137.77593079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3264855E+03 (-0.3215275E+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 = 23572.52011404 -Hartree energ DENC = -37750.26760514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07724675 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03082034 eigenvalues EBANDS = -3096.64257351 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.25628531 eV energy without entropy = -464.22546497 energy(sigma->0) = -464.24601186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1279151E+02 (-0.1274226E+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 = 23572.52011404 -Hartree energ DENC = -37750.26760514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07724675 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03068795 eigenvalues EBANDS = -3109.43421421 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.04779361 eV energy without entropy = -477.01710566 energy(sigma->0) = -477.03756430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4943048E+00 (-0.4940524E+00) number of electron 325.9999867 magnetization augmentation part 12.2285610 magnetization Broyden mixing: rms(total) = 0.42799E+01 rms(broyden)= 0.42765E+01 rms(prec ) = 0.44758E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -37750.26760514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.07724675 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03072973 eigenvalues EBANDS = -3109.92847718 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.54209837 eV energy without entropy = -477.51136864 energy(sigma->0) = -477.53185513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2882228E+02 (-0.1483918E+02) number of electron 325.9999853 magnetization augmentation part 9.3552185 magnetization Broyden mixing: rms(total) = 0.27122E+01 rms(broyden)= 0.27098E+01 rms(prec ) = 0.27689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38158.66333971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53785088 PAW double counting = 19878.00587745 -19209.11054991 entropy T*S EENTRO = 0.02513365 eigenvalues EBANDS = -2692.91677865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.71981805 eV energy without entropy = -448.74495170 energy(sigma->0) = -448.72819593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.2863119E+01 (-0.2638191E+01) number of electron 325.9999860 magnetization augmentation part 8.8330977 magnetization Broyden mixing: rms(total) = 0.12756E+01 rms(broyden)= 0.12753E+01 rms(prec ) = 0.13067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0982 1.0982 1.0982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38200.16404461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25254828 PAW double counting = 26724.03314096 -26054.98071787 entropy T*S EENTRO = -0.02077340 eigenvalues EBANDS = -2652.37884052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.85669890 eV energy without entropy = -445.83592550 energy(sigma->0) = -445.84977443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4608564E+00 (-0.1156702E+01) number of electron 325.9999890 magnetization augmentation part 9.4718727 magnetization Broyden mixing: rms(total) = 0.99149E+00 rms(broyden)= 0.98737E+00 rms(prec ) = 0.11047E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0352 1.5697 0.7679 0.7679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38205.01271768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.71989832 PAW double counting = 30625.10179282 -29955.24683793 entropy T*S EENTRO = -0.02340709 eigenvalues EBANDS = -2650.25827200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.31755531 eV energy without entropy = -446.29414823 energy(sigma->0) = -446.30975295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) :-0.1034212E+00 (-0.5970109E+00) number of electron 325.9999854 magnetization augmentation part 9.0971592 magnetization Broyden mixing: rms(total) = 0.64239E+00 rms(broyden)= 0.63656E+00 rms(prec ) = 0.69571E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 2.1477 0.8850 0.8850 0.4171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38233.58240431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.65523584 PAW double counting = 32485.70646438 -31816.32130580 entropy T*S EENTRO = 0.00347646 eigenvalues EBANDS = -2624.28443134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.42097652 eV energy without entropy = -446.42445298 energy(sigma->0) = -446.42213534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.3754207E+00 (-0.1462403E+00) number of electron 325.9999851 magnetization augmentation part 9.0113153 magnetization Broyden mixing: rms(total) = 0.54224E+00 rms(broyden)= 0.54174E+00 rms(prec ) = 0.60096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0578 2.2654 0.9811 0.9811 0.5307 0.5307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38261.23399916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09612205 PAW double counting = 34454.33236416 -33785.11652741 entropy T*S EENTRO = 0.00331896 eigenvalues EBANDS = -2598.52882268 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04555583 eV energy without entropy = -446.04887479 energy(sigma->0) = -446.04666215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.4317423E+00 (-0.3715924E-01) number of electron 325.9999855 magnetization augmentation part 9.0521531 magnetization Broyden mixing: rms(total) = 0.42169E+00 rms(broyden)= 0.42161E+00 rms(prec ) = 0.48035E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0703 2.3604 1.1378 1.1378 0.6712 0.6712 0.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38262.68874654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25027603 PAW double counting = 34583.02167430 -33913.56287425 entropy T*S EENTRO = 0.01856768 eigenvalues EBANDS = -2597.05469903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61381356 eV energy without entropy = -445.63238125 energy(sigma->0) = -445.62000279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) : 0.2832559E+00 (-0.1934049E+00) number of electron 325.9999870 magnetization augmentation part 9.2444336 magnetization Broyden mixing: rms(total) = 0.16537E+00 rms(broyden)= 0.15992E+00 rms(prec ) = 0.17935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.5284 1.1408 1.0503 1.0503 0.6484 0.6484 0.4389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38264.77865089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28292788 PAW double counting = 34505.85756451 -33836.20860980 entropy T*S EENTRO = -0.05964497 eigenvalues EBANDS = -2594.82613265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33055767 eV energy without entropy = -445.27091269 energy(sigma->0) = -445.31067601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2282577E-01 (-0.1430376E-01) number of electron 325.9999862 magnetization augmentation part 9.1729942 magnetization Broyden mixing: rms(total) = 0.98028E-01 rms(broyden)= 0.97014E-01 rms(prec ) = 0.11096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 2.5367 1.2224 1.0135 1.0135 0.6506 0.6506 0.4510 0.2014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38268.12373774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63943726 PAW double counting = 34668.55643096 -33998.95146898 entropy T*S EENTRO = -0.01824536 eigenvalues EBANDS = -2591.85778783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35338344 eV energy without entropy = -445.33513808 energy(sigma->0) = -445.34730165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.7088438E-02 (-0.1785871E-02) number of electron 325.9999863 magnetization augmentation part 9.1718467 magnetization Broyden mixing: rms(total) = 0.68007E-01 rms(broyden)= 0.68003E-01 rms(prec ) = 0.77146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 2.5107 1.7487 0.9828 0.9828 0.6832 0.6832 0.6493 0.6493 0.4210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38268.50774186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65257399 PAW double counting = 34669.49813598 -33999.88801150 entropy T*S EENTRO = -0.02107934 eigenvalues EBANDS = -2591.48216051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34629500 eV energy without entropy = -445.32521566 energy(sigma->0) = -445.33926856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.7318738E-03 (-0.5444453E-03) number of electron 325.9999864 magnetization augmentation part 9.1868301 magnetization Broyden mixing: rms(total) = 0.27501E-01 rms(broyden)= 0.27154E-01 rms(prec ) = 0.30488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1186 2.6828 2.3034 1.0263 1.0263 0.9123 0.9123 0.6318 0.6318 0.6457 0.4134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38269.03310123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67132902 PAW double counting = 34593.35396030 -33923.71151144 entropy T*S EENTRO = -0.03080079 eigenvalues EBANDS = -2590.99742724 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34556313 eV energy without entropy = -445.31476234 energy(sigma->0) = -445.33529620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.3497038E-02 (-0.3243055E-03) number of electron 325.9999864 magnetization augmentation part 9.1843955 magnetization Broyden mixing: rms(total) = 0.17985E-01 rms(broyden)= 0.17975E-01 rms(prec ) = 0.21343E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 2.7022 2.3481 1.0771 1.0771 0.9359 0.9359 0.6349 0.6349 0.4167 0.6138 0.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38270.18918453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75047080 PAW double counting = 34584.58890688 -33914.94220475 entropy T*S EENTRO = -0.03013848 eigenvalues EBANDS = -2589.92889834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34906017 eV energy without entropy = -445.31892169 energy(sigma->0) = -445.33901401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1735496E-02 (-0.1172079E-03) number of electron 325.9999864 magnetization augmentation part 9.1833440 magnetization Broyden mixing: rms(total) = 0.21405E-01 rms(broyden)= 0.21401E-01 rms(prec ) = 0.25188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1449 2.9225 2.4407 1.1068 1.1068 1.1113 1.1113 0.7837 0.7837 0.6320 0.6320 0.6935 0.4149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38270.67630739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.77517799 PAW double counting = 34589.31136223 -33919.67039882 entropy T*S EENTRO = -0.02901636 eigenvalues EBANDS = -2589.46360156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35079566 eV energy without entropy = -445.32177930 energy(sigma->0) = -445.34112354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2344 total energy-change (2. order) :-0.2150711E-02 (-0.1011934E-03) number of electron 325.9999865 magnetization augmentation part 9.1995532 magnetization Broyden mixing: rms(total) = 0.28536E-01 rms(broyden)= 0.28191E-01 rms(prec ) = 0.32181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1288 2.8745 2.3703 1.4193 1.4193 1.0675 1.0675 0.8042 0.8042 0.6246 0.6246 0.4146 0.5920 0.5920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.13183844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79116808 PAW double counting = 34588.67022442 -33919.03116283 entropy T*S EENTRO = -0.03916795 eigenvalues EBANDS = -2589.01415791 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35294637 eV energy without entropy = -445.31377843 energy(sigma->0) = -445.33989039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8056466E-03 (-0.5193973E-04) number of electron 325.9999865 magnetization augmentation part 9.1910475 magnetization Broyden mixing: rms(total) = 0.52675E-02 rms(broyden)= 0.50788E-02 rms(prec ) = 0.63820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 2.9909 2.3495 2.1138 1.4622 1.0580 1.0580 0.6197 0.6197 0.7368 0.7368 0.8964 0.7407 0.7407 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.47184571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81620822 PAW double counting = 34608.88552174 -33939.26040952 entropy T*S EENTRO = -0.03404170 eigenvalues EBANDS = -2588.69117330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35375202 eV energy without entropy = -445.31971032 energy(sigma->0) = -445.34240479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1597295E-02 (-0.3990275E-04) number of electron 325.9999865 magnetization augmentation part 9.1890005 magnetization Broyden mixing: rms(total) = 0.28425E-02 rms(broyden)= 0.27937E-02 rms(prec ) = 0.36136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2162 3.0696 2.4953 2.4953 1.4886 1.0834 1.0834 0.9916 0.9916 0.6203 0.6203 0.7600 0.7600 0.4146 0.6844 0.6844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.54229584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82197656 PAW double counting = 34614.07788318 -33944.45797136 entropy T*S EENTRO = -0.03346914 eigenvalues EBANDS = -2588.62346096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35534931 eV energy without entropy = -445.32188018 energy(sigma->0) = -445.34419294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1157300E-02 (-0.2010429E-04) number of electron 325.9999864 magnetization augmentation part 9.1883468 magnetization Broyden mixing: rms(total) = 0.54470E-02 rms(broyden)= 0.54241E-02 rms(prec ) = 0.60396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 4.3208 2.7262 2.4142 1.1868 1.1868 1.1160 1.1160 1.0493 1.0493 0.6202 0.6202 0.7417 0.7417 0.4146 0.6993 0.6993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.44646313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82398422 PAW double counting = 34618.97207000 -33949.35259538 entropy T*S EENTRO = -0.03254402 eigenvalues EBANDS = -2588.72294656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35650661 eV energy without entropy = -445.32396260 energy(sigma->0) = -445.34565861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.6865485E-03 (-0.1209582E-04) number of electron 325.9999865 magnetization augmentation part 9.1892141 magnetization Broyden mixing: rms(total) = 0.30597E-02 rms(broyden)= 0.30301E-02 rms(prec ) = 0.33438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 4.8250 2.7700 2.3431 1.4946 1.4946 1.2857 1.1280 1.1280 0.6206 0.6206 0.4146 0.7682 0.7682 0.8322 0.8322 0.7096 0.7096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.55152240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83249229 PAW double counting = 34622.65476901 -33953.03870673 entropy T*S EENTRO = -0.03372610 eigenvalues EBANDS = -2588.62248749 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35719316 eV energy without entropy = -445.32346706 energy(sigma->0) = -445.34595113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3305484E-03 (-0.7772897E-05) number of electron 325.9999865 magnetization augmentation part 9.1887571 magnetization Broyden mixing: rms(total) = 0.26229E-02 rms(broyden)= 0.26173E-02 rms(prec ) = 0.27398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3670 5.4509 3.0028 2.3947 2.0622 1.4426 1.0176 1.0176 0.6203 0.6203 0.9756 0.9756 0.4146 0.7436 0.7436 0.8476 0.8476 0.7147 0.7147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.35748519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82825407 PAW double counting = 34621.16509998 -33951.54590995 entropy T*S EENTRO = -0.03315743 eigenvalues EBANDS = -2588.81631345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35752371 eV energy without entropy = -445.32436628 energy(sigma->0) = -445.34647124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.1377295E-03 (-0.2216620E-05) number of electron 325.9999865 magnetization augmentation part 9.1889310 magnetization Broyden mixing: rms(total) = 0.21384E-02 rms(broyden)= 0.21368E-02 rms(prec ) = 0.22624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3863 5.7386 3.0003 2.4506 1.7964 1.7964 1.1707 1.1707 1.0656 1.0656 0.6205 0.6205 0.4146 0.7697 0.7697 0.8513 0.8119 0.8119 0.7069 0.7069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.18473409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82242750 PAW double counting = 34618.14087748 -33948.51953416 entropy T*S EENTRO = -0.03304493 eigenvalues EBANDS = -2588.98564148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35766144 eV energy without entropy = -445.32461651 energy(sigma->0) = -445.34664647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.4243648E-04 (-0.3970840E-05) number of electron 325.9999865 magnetization augmentation part 9.1890423 magnetization Broyden mixing: rms(total) = 0.24150E-02 rms(broyden)= 0.24131E-02 rms(prec ) = 0.26434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 5.8883 2.7662 2.5534 1.8376 1.8376 1.0764 1.0764 1.0402 1.0402 0.8300 0.8300 0.4146 0.6205 0.6205 0.9037 0.9037 0.7188 0.7188 0.7441 0.7441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.10570983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82018999 PAW double counting = 34615.94850799 -33946.32673896 entropy T*S EENTRO = -0.03288417 eigenvalues EBANDS = -2589.06305715 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35770388 eV energy without entropy = -445.32481970 energy(sigma->0) = -445.34674249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1921132E-04 (-0.5864234E-06) number of electron 325.9999865 magnetization augmentation part 9.1889453 magnetization Broyden mixing: rms(total) = 0.21720E-02 rms(broyden)= 0.21719E-02 rms(prec ) = 0.24153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 6.7914 2.9930 2.3198 2.2755 2.2755 0.9518 0.9518 1.2370 1.2370 1.1013 1.1013 0.6205 0.6205 0.4146 0.7602 0.7602 0.8180 0.8180 0.8210 0.7191 0.7191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.08894528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82097888 PAW double counting = 34615.94267880 -33946.32077246 entropy T*S EENTRO = -0.03288455 eigenvalues EBANDS = -2589.08076672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35772309 eV energy without entropy = -445.32483854 energy(sigma->0) = -445.34676157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.3113104E-04 (-0.1025022E-05) number of electron 325.9999865 magnetization augmentation part 9.1892741 magnetization Broyden mixing: rms(total) = 0.11072E-02 rms(broyden)= 0.11045E-02 rms(prec ) = 0.12476E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 7.2056 2.8209 2.8209 2.2788 2.2788 1.3481 1.3481 0.9247 0.9247 1.0565 1.0565 0.6205 0.6205 0.4146 0.7575 0.7575 0.8849 0.8849 0.8655 0.8655 0.7192 0.7192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38271.01239944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81931318 PAW double counting = 34614.66105769 -33945.03841275 entropy T*S EENTRO = -0.03306393 eigenvalues EBANDS = -2589.15623722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35775422 eV energy without entropy = -445.32469029 energy(sigma->0) = -445.34673291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1240748E-04 (-0.3778246E-06) number of electron 325.9999865 magnetization augmentation part 9.1897351 magnetization Broyden mixing: rms(total) = 0.63609E-03 rms(broyden)= 0.61553E-03 rms(prec ) = 0.69612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 7.4767 3.0764 3.0764 2.4485 2.1200 0.9062 0.9062 1.2129 1.2129 1.1105 1.1105 1.1318 0.6205 0.6205 0.4146 0.9069 0.9069 0.7594 0.7594 0.7178 0.7178 0.7830 0.7830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38270.98526496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81902675 PAW double counting = 34614.37526766 -33944.75263898 entropy T*S EENTRO = -0.03340488 eigenvalues EBANDS = -2589.18274048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35776663 eV energy without entropy = -445.32436175 energy(sigma->0) = -445.34663167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.9014777E-05 (-0.1362608E-06) number of electron 325.9999865 magnetization augmentation part 9.1897351 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23572.52011404 -Hartree energ DENC = -38270.95443769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81849501 PAW double counting = 34614.12637190 -33944.50366700 entropy T*S EENTRO = -0.03338668 eigenvalues EBANDS = -2589.21313943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35777564 eV energy without entropy = -445.32438896 energy(sigma->0) = -445.34664675 -------------------------------------------------------------------------------------------------------- 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 -89.7131 2 -89.7351 3 -89.7091 4 -89.7050 5 -89.8646 6 -89.8463 7 -89.5637 8 -90.0551 9 -89.5722 10 -90.0484 11 -90.6562 12 -89.6784 13 -89.7187 14 -89.6967 15 -89.7904 16 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50660 7.78924 0.68274 0.005662 -0.001346 -0.015696 6.51190 9.75558 4.81810 -0.006643 0.005197 0.016334 0.75924 7.78410 2.08834 0.006813 0.000520 0.024911 0.76036 9.71208 3.44279 0.011234 0.006012 0.014658 6.56884 13.71043 4.73729 0.037289 -0.016499 0.062886 0.80087 13.63019 3.33759 -0.026491 -0.027551 -0.055791 6.51303 11.61899 0.71413 0.024499 0.020226 -0.031556 6.47819 5.81658 4.79104 0.003689 0.006352 0.014382 0.76835 11.62062 2.09681 -0.004184 0.014810 0.033817 0.72974 5.79771 3.40198 0.003143 0.004861 -0.004910 2.61353 16.74181 5.60774 0.279152 0.055411 0.076134 6.50933 7.79893 6.12275 0.002600 -0.003500 -0.019321 6.51089 9.72871 10.17719 0.022189 0.011218 0.008762 0.76172 7.82431 7.52153 0.006778 0.014042 0.027160 0.76753 9.81273 8.80721 0.002227 0.015728 -0.050258 6.51416 13.60895 10.28648 0.032864 0.018049 0.024551 0.78043 13.74187 8.94245 0.018770 -0.036639 0.031391 6.52143 11.75127 6.09178 -0.001302 0.017131 -0.028146 6.47829 5.79791 10.21479 0.004364 0.001889 0.008732 0.76774 11.81539 7.50264 0.004802 0.012225 0.042019 0.73243 5.82433 8.83268 0.004598 0.017298 -0.018660 2.67483 7.79003 0.68260 -0.000368 -0.012916 -0.019975 2.67614 9.77455 4.81698 0.010825 0.013437 0.026884 4.59054 7.79176 2.08755 -0.003856 0.012661 0.033318 4.59640 9.71823 3.44822 -0.006449 0.022126 0.006376 2.73263 13.71031 4.68615 0.017336 0.195222 0.154320 4.65531 13.65626 3.35007 0.060072 -0.046567 -0.051953 2.69553 11.61354 0.73473 0.011972 -0.012447 -0.006710 2.64601 5.81387 4.78874 0.000671 0.025559 0.017172 4.61369 11.63916 2.11648 0.041570 -0.010163 -0.016430 4.56255 5.80585 3.40296 -0.000233 0.001649 -0.008209 2.67388 7.80420 6.11807 -0.002417 0.017585 -0.037227 2.68327 9.73316 10.18411 -0.014718 -0.016161 0.009724 4.59021 7.80807 7.51591 -0.003990 -0.001071 0.016226 4.59479 9.78346 8.80532 0.002225 0.008857 -0.033171 2.67943 13.59023 10.31421 0.059740 -0.033709 0.073690 4.58423 13.66501 8.93501 0.015308 0.001786 -0.040412 2.68356 11.78395 6.09190 -0.016410 -0.066402 -0.002470 2.64816 5.79737 10.21608 -0.001199 0.004683 0.011660 4.60092 11.76613 7.49421 -0.005403 0.001135 0.051733 4.56259 5.81509 8.83005 0.000946 0.004221 -0.015738 4.58368 16.70474 8.07336 -0.093926 0.117710 0.010220 2.81553 15.09097 5.58602 -0.047743 0.249685 -0.079606 0.85591 14.93263 2.27915 -0.007761 0.022800 -0.014465 2.56354 4.51152 5.85959 0.003309 0.018717 0.004486 0.64516 4.48749 2.34105 0.002654 0.001726 -0.001386 2.79237 14.91285 0.50622 0.007582 0.002633 0.041388 1.04284 15.26686 8.37918 0.050009 -0.186878 -0.045645 2.56198 4.49151 0.44441 0.001501 -0.002899 0.004032 0.64754 4.54075 7.74001 0.002543 0.002280 -0.000258 6.60906 14.99779 5.78293 0.023995 -0.076671 0.026297 4.71066 14.96662 2.30087 0.011089 -0.004927 -0.020911 6.39302 4.51568 5.86302 0.002924 -0.002836 0.001931 4.47930 4.49752 2.33989 0.002116 -0.004927 -0.002347 6.60011 14.93612 0.47930 -0.022375 0.017976 0.018058 4.58145 15.07556 8.07708 -0.015015 0.081266 -0.014028 6.39443 4.49198 0.44289 0.000177 -0.005085 0.003877 4.47842 4.52648 7.74368 0.004400 -0.004091 -0.001245 0.09111 15.02942 1.62606 -0.013411 -0.010553 0.003276 7.15291 4.43540 6.51621 -0.000238 -0.002090 -0.001452 1.40333 4.39989 1.68841 0.000448 -0.001142 0.001551 2.02057 15.04051 1.14470 -0.006901 0.015784 0.005422 0.49816 15.75287 7.73395 -0.070791 0.075907 -0.047182 7.15244 4.40308 1.09558 0.000821 -0.001971 -0.001529 1.40972 4.44869 7.09093 -0.000508 0.002973 0.003418 7.22204 15.75045 5.64945 -0.015402 0.105730 -0.082785 3.93737 15.04995 1.65358 0.001625 0.017106 -0.003033 3.32289 4.42517 6.51230 0.000388 0.006011 -0.002962 5.23748 4.40892 1.68742 0.000350 -0.002887 -0.000315 5.83972 15.05046 1.13556 -0.005500 0.005946 -0.000447 3.32026 4.40517 1.09705 0.001185 -0.002748 0.000014 5.23930 4.44079 7.09208 0.001358 -0.003512 0.001746 3.33777 19.06211 7.12163 -0.012248 0.278200 0.064151 3.43717 17.42477 7.00096 -0.344250 -0.171861 0.319901 6.07197 17.19683 7.77829 -0.055742 -0.025533 -0.047098 2.26275 17.20415 4.10529 -0.066287 0.031616 0.042732 4.19839 17.22841 9.52700 -0.002958 -0.047731 0.123514 1.05326 16.90424 6.17403 0.096608 -0.130778 -0.124208 3.31774 20.03610 7.17567 -0.026308 -0.060582 0.004791 4.31949 17.46010 5.32256 -0.005400 -0.549283 -0.520109 ----------------------------------------------------------------------------------- total drift: 0.031596 0.007976 0.051854 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3577756420 eV energy without entropy= -445.3243889623 energy(sigma->0) = -445.34664675 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.712 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 0.710 0.926 0.153 1.789 7 0.726 0.939 0.059 1.724 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 0.597 0.890 0.459 1.945 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.724 0.916 0.059 1.700 16 0.712 0.926 0.152 1.789 17 0.706 0.922 0.168 1.796 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.691 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.724 0.921 0.060 1.705 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.717 26 0.704 0.919 0.168 1.792 27 0.711 0.926 0.153 1.789 28 0.726 0.943 0.060 1.729 29 0.706 0.914 0.148 1.768 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.924 0.057 1.705 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.932 0.153 1.796 37 0.705 0.917 0.166 1.787 38 0.725 0.917 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.148 1.770 42 0.627 0.954 0.486 2.067 43 1.237 2.961 0.005 4.203 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 2.936 0.009 4.193 48 1.245 2.944 0.010 4.199 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.236 2.973 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.141 74 1.033 2.006 0.008 3.047 75 1.474 3.750 0.006 5.229 76 1.474 3.750 0.006 5.230 77 1.475 3.748 0.006 5.229 78 1.471 3.751 0.004 5.226 79 1.471 3.745 0.007 5.223 80 1.492 3.646 0.004 5.142 -------------------------------------------------- tot 61.83 110.30 4.99 177.12 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 782.642 User time (sec): 780.922 System time (sec): 1.720 Elapsed time (sec): 782.704 Maximum memory used (kb): 1590840. Average memory used (kb): N/A Minor page faults: 170225 Major page faults: 0 Voluntary context switches: 8578