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 13:16:40 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.333 0.659 0.528- 76 1.59 78 1.64 43 1.64 74 1.66 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.38 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.37 17 0.098 0.542 0.823- 48 1.63 16 2.37 36 2.38 20 2.42 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.692- 15 2.37 18 2.38 38 2.38 17 2.42 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.38 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36 26 0.354 0.541 0.435- 43 1.64 27 2.37 6 2.37 38 2.40 27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38 37 0.598 0.541 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.40 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.742- 77 1.60 75 1.61 56 1.64 74 1.67 43 0.359 0.594 0.519- 11 1.64 26 1.64 44 0.112 0.589 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.125 0.599 0.754- 63 0.96 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.594 0.595 0.742- 37 1.64 42 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.038 0.624 0.730- 48 0.96 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.523- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.452 0.726 0.642- 74 1.07 74 0.454 0.684 0.642- 73 1.07 11 1.66 42 1.67 75 0.803 0.675 0.721- 42 1.61 76 0.363 0.678 0.390- 11 1.59 77 0.556 0.681 0.878- 42 1.60 78 0.125 0.668 0.555- 11 1.64 79 0.440 0.787 0.654- 80 0.572 0.763 0.522- 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) 0.848376000 0.307119620 0.062888770 0.848780170 0.385126960 0.444635620 0.098308000 0.307013810 0.193043490 0.098497060 0.383153030 0.317850520 0.856250670 0.541599900 0.436729960 0.103420850 0.537313830 0.307055820 0.848314740 0.458310960 0.065686980 0.844877140 0.229308910 0.442169800 0.099227730 0.458287450 0.192803890 0.094759210 0.228584060 0.313936340 0.333232950 0.658688120 0.528040060 0.848722370 0.307678790 0.564439490 0.849086670 0.383684490 0.939022790 0.098621280 0.308132240 0.693959180 0.099455650 0.386182410 0.812385910 0.847993520 0.536906270 0.950040480 0.098397980 0.542206810 0.822690610 0.850071480 0.463998190 0.561739640 0.844924970 0.228519480 0.942686700 0.099116000 0.464457290 0.692244470 0.094960030 0.229447110 0.814835020 0.348303770 0.307102480 0.062960260 0.349032330 0.384759520 0.444076650 0.598374860 0.307147370 0.192968960 0.599242780 0.383269330 0.317803170 0.353882770 0.540577430 0.434956320 0.606020820 0.538464390 0.308633000 0.350848000 0.458275620 0.066726370 0.344840990 0.229072210 0.442030430 0.600518050 0.458998310 0.195130570 0.594886110 0.228702370 0.313909400 0.348338770 0.307411760 0.564373020 0.349575220 0.383737930 0.939466130 0.598527730 0.307868050 0.693547660 0.599291010 0.385816640 0.812191130 0.349757490 0.536666300 0.951093050 0.597632640 0.540543570 0.822212850 0.349933580 0.463378150 0.562619550 0.344850300 0.228508680 0.942800850 0.600195150 0.464264500 0.692378820 0.594834430 0.229270360 0.814856580 0.599747600 0.659976990 0.742361560 0.358884490 0.594421190 0.519431760 0.111867710 0.589483740 0.211345260 0.333867970 0.177827690 0.541185930 0.083598530 0.176925360 0.215911820 0.361916560 0.588754540 0.046509370 0.124871910 0.598787390 0.754048790 0.333711250 0.176973650 0.041151020 0.083905690 0.178626990 0.714498280 0.852847430 0.594391670 0.525631220 0.614191840 0.589768580 0.210713160 0.833747130 0.178127530 0.541504710 0.583900490 0.177063310 0.215828400 0.862207160 0.589381210 0.044448160 0.593533060 0.595316500 0.742296760 0.833854130 0.177005870 0.041099800 0.583756140 0.178388780 0.714684980 0.012237600 0.593591390 0.151216370 0.933035460 0.174751270 0.601625210 0.182688400 0.173339570 0.155857790 0.262117150 0.593610270 0.106243500 0.037716390 0.623913810 0.729889870 0.932862570 0.173445630 0.101256840 0.183365380 0.175032340 0.654606810 0.944666740 0.621331140 0.522953760 0.513603030 0.593915870 0.151154800 0.433026850 0.174425730 0.601369970 0.682900900 0.173467100 0.155690380 0.762697550 0.593743160 0.104671620 0.432796580 0.173414050 0.101224910 0.683166240 0.174937580 0.654683300 0.451551570 0.725624820 0.642133030 0.454156090 0.683558030 0.641658500 0.802676810 0.674589730 0.721418110 0.363295610 0.678490760 0.390465580 0.556164060 0.680516730 0.878331050 0.125025930 0.668231770 0.554718340 0.440015820 0.786796860 0.654482770 0.571585550 0.762931050 0.522327510 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) 0.84837600 0.30711962 0.06288877 0.84878017 0.38512696 0.44463562 0.09830800 0.30701381 0.19304349 0.09849706 0.38315303 0.31785052 0.85625067 0.54159990 0.43672996 0.10342085 0.53731383 0.30705582 0.84831474 0.45831096 0.06568698 0.84487714 0.22930891 0.44216980 0.09922773 0.45828745 0.19280389 0.09475921 0.22858406 0.31393634 0.33323295 0.65868812 0.52804006 0.84872237 0.30767879 0.56443949 0.84908667 0.38368449 0.93902279 0.09862128 0.30813224 0.69395918 0.09945565 0.38618241 0.81238591 0.84799352 0.53690627 0.95004048 0.09839798 0.54220681 0.82269061 0.85007148 0.46399819 0.56173964 0.84492497 0.22851948 0.94268670 0.09911600 0.46445729 0.69224447 0.09496003 0.22944711 0.81483502 0.34830377 0.30710248 0.06296026 0.34903233 0.38475952 0.44407665 0.59837486 0.30714737 0.19296896 0.59924278 0.38326933 0.31780317 0.35388277 0.54057743 0.43495632 0.60602082 0.53846439 0.30863300 0.35084800 0.45827562 0.06672637 0.34484099 0.22907221 0.44203043 0.60051805 0.45899831 0.19513057 0.59488611 0.22870237 0.31390940 0.34833877 0.30741176 0.56437302 0.34957522 0.38373793 0.93946613 0.59852773 0.30786805 0.69354766 0.59929101 0.38581664 0.81219113 0.34975749 0.53666630 0.95109305 0.59763264 0.54054357 0.82221285 0.34993358 0.46337815 0.56261955 0.34485030 0.22850868 0.94280085 0.60019515 0.46426450 0.69237882 0.59483443 0.22927036 0.81485658 0.59974760 0.65997699 0.74236156 0.35888449 0.59442119 0.51943176 0.11186771 0.58948374 0.21134526 0.33386797 0.17782769 0.54118593 0.08359853 0.17692536 0.21591182 0.36191656 0.58875454 0.04650937 0.12487191 0.59878739 0.75404879 0.33371125 0.17697365 0.04115102 0.08390569 0.17862699 0.71449828 0.85284743 0.59439167 0.52563122 0.61419184 0.58976858 0.21071316 0.83374713 0.17812753 0.54150471 0.58390049 0.17706331 0.21582840 0.86220716 0.58938121 0.04444816 0.59353306 0.59531650 0.74229676 0.83385413 0.17700587 0.04109980 0.58375614 0.17838878 0.71468498 0.01223760 0.59359139 0.15121637 0.93303546 0.17475127 0.60162521 0.18268840 0.17333957 0.15585779 0.26211715 0.59361027 0.10624350 0.03771639 0.62391381 0.72988987 0.93286257 0.17344563 0.10125684 0.18336538 0.17503234 0.65460681 0.94466674 0.62133114 0.52295376 0.51360303 0.59391587 0.15115480 0.43302685 0.17442573 0.60136997 0.68290090 0.17346710 0.15569038 0.76269755 0.59374316 0.10467162 0.43279658 0.17341405 0.10122491 0.68316624 0.17493758 0.65468330 0.45155157 0.72562482 0.64213303 0.45415609 0.68355803 0.64165850 0.80267681 0.67458973 0.72141811 0.36329561 0.67849076 0.39046558 0.55616406 0.68051673 0.87833105 0.12502593 0.66823177 0.55471834 0.44001582 0.78679686 0.65448277 0.57158555 0.76293105 0.52232751 position of ions in cartesian coordinates (Angst): 6.50119013 7.77817292 0.68154195 6.50428732 9.75380241 4.81863182 0.75334403 7.77549315 2.09206249 0.75479282 9.70381027 3.44462873 6.56153451 13.71666739 4.73295613 0.79252432 13.60811752 3.32764376 6.50072068 11.60727504 0.71186688 6.47437801 5.80752332 4.79190909 0.76039202 11.60667962 2.08946588 0.72614930 5.78916562 3.40220974 2.55359742 16.68206706 5.72250742 6.50384439 7.79233457 6.11697751 6.50663606 9.71727013 10.17643412 0.75574473 7.80381874 7.52061606 0.76213859 9.78053295 8.80403733 6.49825914 13.59779558 10.29583569 0.75403356 13.73203811 8.91571204 6.51418276 11.75131096 6.08771853 6.47474454 5.78753005 10.21614087 0.75953582 11.76293822 7.50203330 0.72768821 5.81102340 8.83057897 2.66908662 7.77773883 0.68231671 2.67466965 9.74449656 4.81257412 4.58540639 7.77887572 2.09125479 4.59205735 9.70675571 3.44411558 2.71183905 13.69077211 4.71373473 4.64399815 13.63725683 3.34473607 2.68858331 11.60638001 0.72313102 2.64255099 5.80152860 4.79039870 4.60182987 11.62468300 2.11468072 4.55867175 5.79216196 3.40191778 2.66935483 7.78557172 6.11625715 2.67882987 9.71862356 10.18123871 4.58657785 7.79712781 7.51615631 4.59242694 9.77126939 8.80192645 2.68022662 13.59171805 10.30724267 4.57971868 13.68991456 8.91053443 2.68157602 11.73560770 6.09725434 2.64262233 5.78725653 10.21737794 4.59935545 11.75805558 7.50348929 4.55827572 5.80654699 8.83081262 4.59592583 16.71470924 8.04516524 2.75016774 15.05442994 5.62921704 0.85725345 14.92938310 2.29040353 2.55846364 4.50369964 5.86497263 0.64062390 4.48084705 2.33989253 2.77340279 14.91091523 0.50403414 0.95690593 15.16500920 8.17182279 2.55726268 4.48207005 0.44596430 0.64297769 4.52394287 7.74320363 6.53545514 15.05368231 5.69640220 4.70661349 14.93659701 2.28355330 6.38908763 4.51129345 5.86842733 4.47448784 4.48434080 2.33898849 6.60717969 14.92678640 0.48169627 4.54830319 15.07710474 8.04446299 6.38990758 4.48288606 0.44540922 4.47338168 4.51790992 7.74522695 0.09377795 15.03341426 1.63877112 7.14994403 4.42578561 6.51996882 1.39995948 4.39003262 1.68907139 2.00862993 15.03389242 1.15138843 0.28902447 15.80136593 7.91000629 7.14861916 4.39271871 1.09734670 1.40514724 4.43290405 7.09414420 7.23907570 15.73595672 5.66738587 3.93579138 15.04163211 1.63810387 3.31832805 4.41754092 6.51720272 5.23313789 4.39326247 1.68725713 5.84462760 15.03725802 1.13435356 3.31656347 4.39191891 1.09700067 5.23517121 4.43050414 7.09497314 3.46028484 18.37731932 6.95896260 3.48024353 17.31192738 6.95382000 6.15099266 17.08479442 7.81819563 2.78397059 17.18359269 4.23157701 4.26194081 17.23490281 9.51870195 0.95808620 16.92377145 6.01162688 3.37188523 19.92657464 7.09279994 4.38011723 19.32214436 5.66059903 -------------------------------------------------------------------------------------------------------- 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 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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 2355 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) : 0.2098892E+04 (-0.1160112E+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 = 22460.45994724 -Hartree energ DENC = -36641.12211920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78492111 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00578442 eigenvalues EBANDS = -530.32400823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.89187823 eV energy without entropy = 2098.88609381 energy(sigma->0) = 2098.88995009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2236491E+04 (-0.2146548E+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 = 22460.45994724 -Hartree energ DENC = -36641.12211920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78492111 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01187429 eigenvalues EBANDS = -2766.79704265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.59881491 eV energy without entropy = -137.58694061 energy(sigma->0) = -137.59485681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3269712E+03 (-0.3223457E+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 = 22460.45994724 -Hartree energ DENC = -36641.12211920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78492111 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03267046 eigenvalues EBANDS = -3093.74746261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.57003104 eV energy without entropy = -464.53736058 energy(sigma->0) = -464.55914088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1289444E+02 (-0.1284161E+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 = 22460.45994724 -Hartree energ DENC = -36641.12211920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78492111 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03102666 eigenvalues EBANDS = -3106.64354347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.46446810 eV energy without entropy = -477.43344143 energy(sigma->0) = -477.45412588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4870632E+00 (-0.4868312E+00) number of electron 325.9999989 magnetization augmentation part 12.3356692 magnetization Broyden mixing: rms(total) = 0.43310E+01 rms(broyden)= 0.43280E+01 rms(prec ) = 0.45309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -36641.12211920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78492111 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03110159 eigenvalues EBANDS = -3107.13053172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.95153127 eV energy without entropy = -477.92042968 energy(sigma->0) = -477.94116408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2660768E+02 (-0.1475794E+02) number of electron 326.0000043 magnetization augmentation part 7.8963764 magnetization Broyden mixing: rms(total) = 0.41361E+01 rms(broyden)= 0.41341E+01 rms(prec ) = 0.45362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5356 0.5356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37031.08539061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.88722366 PAW double counting = 19967.10586648 -19298.60146327 entropy T*S EENTRO = 0.01998122 eigenvalues EBANDS = -2711.01188685 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.34384793 eV energy without entropy = -451.36382915 energy(sigma->0) = -451.35050833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.3074695E+01 (-0.1353404E+02) number of electron 325.9999988 magnetization augmentation part 9.6154356 magnetization Broyden mixing: rms(total) = 0.21863E+01 rms(broyden)= 0.21835E+01 rms(prec ) = 0.23227E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7610 1.1613 0.3607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37067.00368250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.41531914 PAW double counting = 23536.63591254 -22866.18953417 entropy T*S EENTRO = -0.02207156 eigenvalues EBANDS = -2678.59630754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.41854264 eV energy without entropy = -454.39647108 energy(sigma->0) = -454.41118545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6513909E+01 (-0.9898697E+00) number of electron 325.9999995 magnetization augmentation part 9.6630861 magnetization Broyden mixing: rms(total) = 0.13571E+01 rms(broyden)= 0.13569E+01 rms(prec ) = 0.14906E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 0.4031 0.9516 1.9872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37116.96791435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27071633 PAW double counting = 29073.18283194 -28403.67523408 entropy T*S EENTRO = -0.01158173 eigenvalues EBANDS = -2626.04527344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.90463389 eV energy without entropy = -447.89305217 energy(sigma->0) = -447.90077332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.1544517E+01 (-0.1703992E+01) number of electron 326.0000035 magnetization augmentation part 8.8329429 magnetization Broyden mixing: rms(total) = 0.11945E+01 rms(broyden)= 0.11846E+01 rms(prec ) = 0.12510E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8887 1.9688 0.9677 0.3894 0.2291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37142.80926054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55093001 PAW double counting = 34817.47677038 -34149.18288667 entropy T*S EENTRO = 0.02719989 eigenvalues EBANDS = -2603.76469115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.36011664 eV energy without entropy = -446.38731653 energy(sigma->0) = -446.36918327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.7607259E+00 (-0.4376351E+00) number of electron 326.0000040 magnetization augmentation part 8.8280812 magnetization Broyden mixing: rms(total) = 0.10888E+01 rms(broyden)= 0.10880E+01 rms(prec ) = 0.11449E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8375 1.9273 0.9668 0.4008 0.4465 0.4465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37144.82430709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59427421 PAW double counting = 34949.66494064 -34281.11017863 entropy T*S EENTRO = 0.01035766 eigenvalues EBANDS = -2601.27629898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59939074 eV energy without entropy = -445.60974840 energy(sigma->0) = -445.60284329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.5613067E+00 (-0.4533759E-01) number of electron 326.0000036 magnetization augmentation part 8.8611480 magnetization Broyden mixing: rms(total) = 0.97409E+00 rms(broyden)= 0.97355E+00 rms(prec ) = 0.10331E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 1.6971 0.9869 0.9869 0.9250 0.4084 0.3219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37144.54163228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48165477 PAW double counting = 34694.08500241 -34025.29804540 entropy T*S EENTRO = 0.00345744 eigenvalues EBANDS = -2601.11034240 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.03808402 eV energy without entropy = -445.04154146 energy(sigma->0) = -445.03923650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.4150492E+00 (-0.8518173E+00) number of electron 325.9999997 magnetization augmentation part 9.6312117 magnetization Broyden mixing: rms(total) = 0.96359E+00 rms(broyden)= 0.95138E+00 rms(prec ) = 0.10747E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 2.1831 1.0234 1.0234 0.7553 0.7553 0.3969 0.3152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37148.14202189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.75103917 PAW double counting = 33703.76191114 -33034.36051844 entropy T*S EENTRO = -0.00487871 eigenvalues EBANDS = -2596.97038754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.62303481 eV energy without entropy = -444.61815611 energy(sigma->0) = -444.62140858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3323585E+00 (-0.7327083E-01) number of electron 326.0000038 magnetization augmentation part 8.9308404 magnetization Broyden mixing: rms(total) = 0.63680E+00 rms(broyden)= 0.62429E+00 rms(prec ) = 0.67914E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 2.3227 1.1831 1.1831 0.7846 0.5631 0.5631 0.3959 0.3050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37148.17718051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21801169 PAW double counting = 34797.21869342 -34127.94199299 entropy T*S EENTRO = 0.01675838 eigenvalues EBANDS = -2597.96678776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29067632 eV energy without entropy = -444.30743470 energy(sigma->0) = -444.29626245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3348954E+00 (-0.1897822E+00) number of electron 326.0000018 magnetization augmentation part 9.2474717 magnetization Broyden mixing: rms(total) = 0.22920E+00 rms(broyden)= 0.22393E+00 rms(prec ) = 0.24707E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 2.3434 1.2783 1.1103 1.1103 0.6422 0.6422 0.5444 0.3873 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37151.88708618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17358554 PAW double counting = 34632.42037612 -33962.98224196 entropy T*S EENTRO = -0.06745944 eigenvalues EBANDS = -2593.95477646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.95578094 eV energy without entropy = -443.88832150 energy(sigma->0) = -443.93329446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2409089E-01 (-0.7012747E-02) number of electron 326.0000024 magnetization augmentation part 9.1832124 magnetization Broyden mixing: rms(total) = 0.83506E-01 rms(broyden)= 0.82811E-01 rms(prec ) = 0.85405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9834 2.3394 1.5918 1.5918 0.8775 0.8775 0.6824 0.6824 0.5009 0.3885 0.3015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37151.10666406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19784802 PAW double counting = 34718.38061362 -34048.90380033 entropy T*S EENTRO = -0.04712233 eigenvalues EBANDS = -2594.84256822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97987184 eV energy without entropy = -443.93274951 energy(sigma->0) = -443.96416439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1754100E-01 (-0.2012433E-02) number of electron 326.0000019 magnetization augmentation part 9.2562490 magnetization Broyden mixing: rms(total) = 0.18998E+00 rms(broyden)= 0.18934E+00 rms(prec ) = 0.20993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0522 2.2604 2.2604 1.5994 0.9978 0.9978 1.0220 0.6371 0.6371 0.4747 0.3860 0.3010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37152.96370818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25364664 PAW double counting = 34795.45585958 -34125.97101461 entropy T*S EENTRO = -0.06632181 eigenvalues EBANDS = -2593.04769591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99741284 eV energy without entropy = -443.93109103 energy(sigma->0) = -443.97530557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1319324E-01 (-0.1091622E-02) number of electron 326.0000026 magnetization augmentation part 9.1423714 magnetization Broyden mixing: rms(total) = 0.76832E-01 rms(broyden)= 0.73399E-01 rms(prec ) = 0.80906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 2.2901 1.9922 1.9922 1.0083 1.0083 0.9166 0.9166 0.6321 0.6321 0.4638 0.3857 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37153.47537225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36130968 PAW double counting = 34856.93401663 -34187.43773138 entropy T*S EENTRO = -0.03305467 eigenvalues EBANDS = -2592.67520905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98421959 eV energy without entropy = -443.95116492 energy(sigma->0) = -443.97320137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.6877291E-02 (-0.3787710E-03) number of electron 326.0000023 magnetization augmentation part 9.1827876 magnetization Broyden mixing: rms(total) = 0.25901E-01 rms(broyden)= 0.25433E-01 rms(prec ) = 0.28792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 2.5504 2.1578 2.1578 1.1618 1.1618 0.9433 0.9433 0.6323 0.6323 0.7341 0.4660 0.3857 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37154.25317710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37330771 PAW double counting = 34858.08406256 -34188.58382286 entropy T*S EENTRO = -0.04799040 eigenvalues EBANDS = -2591.90529824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99109688 eV energy without entropy = -443.94310649 energy(sigma->0) = -443.97510008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3007440E-02 (-0.1516025E-03) number of electron 326.0000024 magnetization augmentation part 9.1661415 magnetization Broyden mixing: rms(total) = 0.15523E-01 rms(broyden)= 0.15298E-01 rms(prec ) = 0.17135E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 3.2161 2.4283 1.6709 1.1913 1.1913 1.1466 0.6344 0.6344 0.9041 0.9041 0.7822 0.3008 0.3856 0.4635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37154.93991903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41844121 PAW double counting = 34881.34491508 -34211.85030700 entropy T*S EENTRO = -0.04250384 eigenvalues EBANDS = -2591.26655220 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99410432 eV energy without entropy = -443.95160049 energy(sigma->0) = -443.97993638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2491438E-02 (-0.9273830E-04) number of electron 326.0000024 magnetization augmentation part 9.1713949 magnetization Broyden mixing: rms(total) = 0.60294E-02 rms(broyden)= 0.59715E-02 rms(prec ) = 0.70186E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.6659 2.4297 1.6266 1.6266 1.1648 1.1648 0.6344 0.6344 0.9091 0.9091 0.9235 0.7563 0.4642 0.3856 0.3008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.47719338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43307328 PAW double counting = 34892.34825830 -34222.85770597 entropy T*S EENTRO = -0.04450358 eigenvalues EBANDS = -2590.74034586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99659576 eV energy without entropy = -443.95209218 energy(sigma->0) = -443.98176124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4443094E-03 (-0.3282026E-04) number of electron 326.0000024 magnetization augmentation part 9.1769411 magnetization Broyden mixing: rms(total) = 0.10718E-01 rms(broyden)= 0.10659E-01 rms(prec ) = 0.12366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 2.7748 2.1251 2.1251 1.4220 1.1435 1.1435 0.9791 0.9791 0.6344 0.6344 0.8421 0.8421 0.3008 0.4661 0.3856 0.4155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.41030094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42395407 PAW double counting = 34882.07123211 -34212.58072301 entropy T*S EENTRO = -0.04601801 eigenvalues EBANDS = -2590.79700574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99704007 eV energy without entropy = -443.95102206 energy(sigma->0) = -443.98170073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1252668E-02 (-0.1754294E-04) number of electron 326.0000024 magnetization augmentation part 9.1686609 magnetization Broyden mixing: rms(total) = 0.89874E-02 rms(broyden)= 0.88297E-02 rms(prec ) = 0.98177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 3.9800 2.6417 2.4507 1.3208 1.3208 1.1107 1.1107 0.6345 0.6345 0.8944 0.8944 0.9167 0.7244 0.7244 0.3008 0.3856 0.4641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.60420542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43550209 PAW double counting = 34888.43787352 -34218.95152856 entropy T*S EENTRO = -0.04305941 eigenvalues EBANDS = -2590.61469641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99829274 eV energy without entropy = -443.95523333 energy(sigma->0) = -443.98393960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1759464E-02 (-0.4318706E-04) number of electron 326.0000024 magnetization augmentation part 9.1768748 magnetization Broyden mixing: rms(total) = 0.11935E-01 rms(broyden)= 0.11824E-01 rms(prec ) = 0.13205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 4.1129 2.6010 2.6010 1.4180 1.4180 1.0711 1.0711 1.0159 1.0159 0.6345 0.6345 0.8038 0.8038 0.6806 0.6806 0.3008 0.3856 0.4642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.99440740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44039382 PAW double counting = 34885.03268666 -34215.54720334 entropy T*S EENTRO = -0.04602175 eigenvalues EBANDS = -2590.22732165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00005220 eV energy without entropy = -443.95403045 energy(sigma->0) = -443.98471162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.2605789E-03 (-0.9883650E-05) number of electron 326.0000024 magnetization augmentation part 9.1672635 magnetization Broyden mixing: rms(total) = 0.11292E-01 rms(broyden)= 0.11118E-01 rms(prec ) = 0.12284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2233 4.6414 2.6247 2.4527 1.5885 1.5885 0.9084 0.9084 1.0389 1.0389 0.6343 0.6343 0.9216 0.9216 0.9035 0.3008 0.3856 0.4643 0.6432 0.6432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.93342182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44098421 PAW double counting = 34886.81551771 -34217.33050536 entropy T*S EENTRO = -0.04248977 eigenvalues EBANDS = -2590.29221919 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00031278 eV energy without entropy = -443.95782301 energy(sigma->0) = -443.98614952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2000205E-03 (-0.3687129E-05) number of electron 326.0000024 magnetization augmentation part 9.1703954 magnetization Broyden mixing: rms(total) = 0.42601E-02 rms(broyden)= 0.42495E-02 rms(prec ) = 0.46729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3137 5.5764 2.5800 2.3100 2.3100 1.6455 1.1833 1.1833 1.0462 1.0462 1.1044 0.6342 0.6342 0.8618 0.8618 0.8639 0.3008 0.3856 0.4643 0.6405 0.6405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.93802925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43749153 PAW double counting = 34884.49755680 -34215.01177468 entropy T*S EENTRO = -0.04359319 eigenvalues EBANDS = -2590.28398545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00051280 eV energy without entropy = -443.95691961 energy(sigma->0) = -443.98598174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.2221106E-03 (-0.4603799E-05) number of electron 326.0000024 magnetization augmentation part 9.1694099 magnetization Broyden mixing: rms(total) = 0.66439E-02 rms(broyden)= 0.66393E-02 rms(prec ) = 0.73859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3359 6.2761 2.6790 2.4452 2.4224 1.5485 1.0183 1.0183 1.1349 1.1349 0.9647 0.9647 0.6343 0.6343 0.8937 0.8937 0.9513 0.3008 0.3856 0.4643 0.6449 0.6449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.90346623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43497604 PAW double counting = 34883.89904878 -34214.41243776 entropy T*S EENTRO = -0.04313614 eigenvalues EBANDS = -2590.31754105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00073491 eV energy without entropy = -443.95759877 energy(sigma->0) = -443.98635620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1714739E-04 (-0.7190272E-06) number of electron 326.0000024 magnetization augmentation part 9.1704558 magnetization Broyden mixing: rms(total) = 0.40748E-02 rms(broyden)= 0.40695E-02 rms(prec ) = 0.45368E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 6.6199 2.7523 2.5089 2.5089 1.5770 1.2195 1.2195 1.1157 1.1157 1.1167 0.6343 0.6343 0.9887 0.9887 0.8690 0.8690 0.8453 0.3008 0.3856 0.4643 0.6387 0.6387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.91621941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43442050 PAW double counting = 34883.30429903 -34213.81749815 entropy T*S EENTRO = -0.04354378 eigenvalues EBANDS = -2590.30403170 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00075206 eV energy without entropy = -443.95720828 energy(sigma->0) = -443.98623747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.4504509E-04 (-0.9264308E-06) number of electron 326.0000024 magnetization augmentation part 9.1713559 magnetization Broyden mixing: rms(total) = 0.20284E-02 rms(broyden)= 0.20122E-02 rms(prec ) = 0.22406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3609 6.8994 2.9859 2.4059 2.4059 1.6334 1.3850 1.3850 1.0243 1.0243 0.9486 0.9486 0.6343 0.6343 0.8578 0.8578 1.0053 1.0053 0.3008 0.3856 0.8185 0.4643 0.6451 0.6451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.91879139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43348325 PAW double counting = 34882.86344898 -34213.37624800 entropy T*S EENTRO = -0.04387797 eigenvalues EBANDS = -2590.30063342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00079710 eV energy without entropy = -443.95691913 energy(sigma->0) = -443.98617111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.2653509E-04 (-0.2069277E-06) number of electron 326.0000024 magnetization augmentation part 9.1719273 magnetization Broyden mixing: rms(total) = 0.82009E-03 rms(broyden)= 0.80130E-03 rms(prec ) = 0.89528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 7.0481 3.0416 2.2517 2.2517 2.1480 1.4108 1.4108 1.0707 1.0707 1.0238 1.0238 0.6343 0.6343 0.8692 0.8692 0.9944 0.9944 0.9167 0.9167 0.3008 0.3856 0.4643 0.6433 0.6433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.92178334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43308670 PAW double counting = 34882.50533698 -34213.01813513 entropy T*S EENTRO = -0.04407065 eigenvalues EBANDS = -2590.29707963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00082364 eV energy without entropy = -443.95675299 energy(sigma->0) = -443.98613342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1956991E-04 (-0.3458395E-06) number of electron 326.0000024 magnetization augmentation part 9.1721641 magnetization Broyden mixing: rms(total) = 0.33772E-03 rms(broyden)= 0.32717E-03 rms(prec ) = 0.36793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3742 7.1894 3.1149 2.3655 2.0454 1.9184 1.9184 1.0299 1.0299 1.2538 1.2538 1.0252 1.0252 0.6343 0.6343 0.9904 0.9904 0.8726 0.8726 0.9441 0.3008 0.3856 0.8078 0.4643 0.6439 0.6439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.92539055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43304683 PAW double counting = 34882.41440899 -34212.92735511 entropy T*S EENTRO = -0.04414484 eigenvalues EBANDS = -2590.29322998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00084321 eV energy without entropy = -443.95669837 energy(sigma->0) = -443.98612826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1034393E-04 (-0.1161670E-06) number of electron 326.0000024 magnetization augmentation part 9.1723925 magnetization Broyden mixing: rms(total) = 0.30843E-03 rms(broyden)= 0.30178E-03 rms(prec ) = 0.32392E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 7.3406 3.2518 2.3346 2.1574 2.1574 1.7051 1.4966 1.4966 1.0113 1.0113 1.0514 1.0514 0.6343 0.6343 1.0925 0.8678 0.8678 0.9651 0.9651 0.3008 0.3856 0.4643 0.8071 0.8071 0.6440 0.6440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.92570558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43281931 PAW double counting = 34882.24382310 -34212.75669670 entropy T*S EENTRO = -0.04421692 eigenvalues EBANDS = -2590.29269821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00085355 eV energy without entropy = -443.95663664 energy(sigma->0) = -443.98611458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.9936059E-05 (-0.5383448E-07) number of electron 326.0000024 magnetization augmentation part 9.1723925 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22460.45994724 -Hartree energ DENC = -37155.93032737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43285213 PAW double counting = 34882.26739482 -34212.78031418 entropy T*S EENTRO = -0.04422189 eigenvalues EBANDS = -2590.28806844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.00086349 eV energy without entropy = -443.95664160 energy(sigma->0) = -443.98612286 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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-.261E-02 -.318E-02 ----------------------------------------------------------------------------------------------- -.696E+02 0.935E+01 0.125E+02 0.000E+00 -.159E-11 -.171E-12 0.696E+02 -.931E+01 -.125E+02 0.128E-02 -.249E-01 0.301E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50119 7.77817 0.68154 -0.003333 0.001581 0.022407 6.50429 9.75380 4.81863 -0.009623 0.006703 -0.017182 0.75334 7.77549 2.09206 -0.002726 0.000354 -0.024658 0.75479 9.70381 3.44463 -0.000369 -0.009089 0.013292 6.56153 13.71667 4.73296 -0.049104 -0.148004 -0.093632 0.79252 13.60812 3.32764 0.041481 0.047582 0.111845 6.50072 11.60728 0.71187 0.041063 -0.001347 -0.015148 6.47438 5.80752 4.79191 0.001291 -0.002299 -0.009644 0.76039 11.60668 2.08947 0.021610 0.006635 -0.002015 0.72615 5.78917 3.40221 0.000955 -0.006689 0.008473 2.55360 16.68207 5.72251 -0.227889 -0.536214 0.134004 6.50384 7.79233 6.11698 0.001194 -0.002793 0.024791 6.50664 9.71727 10.17643 0.001699 -0.025023 -0.012486 0.75574 7.80382 7.52062 -0.000062 -0.013243 -0.034386 0.76214 9.78053 8.80404 -0.000570 0.005893 0.038694 6.49826 13.59780 10.29584 0.135630 0.098703 -0.159830 0.75403 13.73204 8.91571 0.055178 -0.633093 0.269616 6.51418 11.75131 6.08772 0.003484 0.012535 0.014870 6.47474 5.78753 10.21614 0.000650 -0.003056 -0.003954 0.75954 11.76294 7.50203 0.005451 0.230542 0.099105 0.72769 5.81102 8.83058 0.001466 -0.016892 0.012714 2.66909 7.77774 0.68232 0.003233 0.000307 0.018109 2.67467 9.74450 4.81257 0.004849 0.051711 -0.007973 4.58541 7.77888 2.09125 0.000203 -0.003071 -0.024466 4.59206 9.70676 3.44412 -0.000904 -0.034834 0.017591 2.71184 13.69077 4.71373 0.058615 -0.036165 -0.040654 4.64400 13.63726 3.34474 -0.045231 0.038775 0.101040 2.68858 11.60638 0.72313 -0.021499 -0.000915 -0.019225 2.64255 5.80153 4.79040 0.004778 -0.003676 -0.010211 4.60183 11.62468 2.11468 -0.002922 -0.017736 -0.043352 4.55867 5.79216 3.40192 0.002784 -0.005362 0.008019 2.66935 7.78557 6.11626 0.005757 0.009636 0.020591 2.67883 9.71862 10.18124 -0.004357 -0.011782 -0.007541 4.58658 7.79713 7.51616 0.000068 0.001361 -0.024694 4.59243 9.77127 8.80193 -0.003010 0.015497 0.019815 2.68023 13.59172 10.30724 -0.137107 0.041976 -0.089837 4.57972 13.68991 8.91053 -0.040494 -0.163194 0.077599 2.68158 11.73561 6.09725 -0.030021 0.130326 -0.009466 2.64262 5.78726 10.21738 0.003736 -0.004809 -0.006011 4.59936 11.75806 7.50349 -0.008321 0.031926 0.009001 4.55828 5.80655 8.83081 0.003636 -0.007066 0.008956 4.59593 16.71471 8.04517 -0.045282 -0.204970 0.115863 2.75017 15.05443 5.62922 -0.152698 -0.214834 0.082784 0.85725 14.92938 2.29040 0.012505 0.032749 0.016592 2.55846 4.50370 5.86497 0.000887 -0.003830 -0.000124 0.64062 4.48085 2.33989 0.002300 -0.004703 0.003094 2.77340 14.91092 0.50403 0.054324 0.011483 0.005664 0.95691 15.16501 8.17182 0.650093 -0.188498 -0.005322 2.55726 4.48207 0.44596 0.001411 -0.007181 -0.003522 0.64298 4.52394 7.74320 0.001670 -0.009318 -0.000128 6.53546 15.05368 5.69640 -0.034587 -0.008878 0.051158 4.70661 14.93660 2.28355 0.039293 0.014014 0.011802 6.38909 4.51129 5.86843 0.001208 -0.005209 -0.001715 4.47449 4.48434 2.33899 0.001722 -0.004974 0.004107 6.60718 14.92679 0.48170 -0.010942 0.010650 0.004925 4.54830 15.07710 8.04446 0.061731 -0.124682 0.032581 6.38991 4.48289 0.44541 0.002541 -0.005169 -0.005407 4.47338 4.51791 7.74523 0.002199 -0.005951 0.001765 0.09378 15.03341 1.63877 -0.031960 -0.016762 -0.020620 7.14994 4.42579 6.51997 0.001960 0.002096 -0.000799 1.39996 4.39003 1.68907 0.000529 0.001802 -0.000961 2.00863 15.03389 1.15139 -0.007195 -0.009637 0.004894 0.28902 15.80137 7.91001 -0.701738 0.502494 -0.123564 7.14862 4.39272 1.09735 0.000384 0.001925 -0.001634 1.40515 4.43290 7.09414 0.001869 -0.001535 -0.002233 7.23908 15.73596 5.66739 -0.005035 0.086821 -0.057812 3.93579 15.04163 1.63810 -0.035686 -0.008968 0.015013 3.31833 4.41754 6.51720 0.003545 0.002961 -0.000743 5.23314 4.39326 1.68726 0.000609 0.004013 0.001277 5.84463 15.03726 1.13435 -0.047071 0.045967 0.053482 3.31656 4.39192 1.09700 0.000378 0.003637 -0.000427 5.23517 4.43050 7.09497 0.001734 -0.000954 -0.000992 3.46028 18.37732 6.95896 -0.088592 -0.075943 0.144962 3.48024 17.31193 6.95382 -0.004832 -0.000758 0.028244 6.15099 17.08479 7.81820 -0.219513 0.038101 -0.003970 2.78397 17.18359 4.23158 -0.045101 0.313473 -0.032769 4.26194 17.23490 9.51870 0.154255 0.009463 0.042279 0.95809 16.92377 6.01163 0.347220 0.017537 -0.323051 3.37189 19.92657 7.09280 0.390639 -0.051123 -0.548007 4.38012 19.32214 5.66060 -0.116042 0.809003 0.139148 ----------------------------------------------------------------------------------- total drift: 0.012134 0.021997 0.015172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0008634887 eV energy without entropy= -443.9566416017 energy(sigma->0) = -443.98612286 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.927 0.061 1.712 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.923 0.167 1.795 6 0.710 0.925 0.152 1.787 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.628 0.949 0.476 2.053 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.925 0.057 1.707 15 0.723 0.923 0.060 1.706 16 0.712 0.923 0.152 1.786 17 0.705 0.919 0.174 1.798 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.916 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.703 0.913 0.169 1.785 27 0.711 0.920 0.152 1.783 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.712 0.922 0.152 1.786 37 0.703 0.918 0.173 1.795 38 0.725 0.916 0.055 1.697 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.628 0.955 0.485 2.067 43 1.235 2.975 0.005 4.215 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.241 2.968 0.010 4.220 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.199 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.236 2.977 0.005 4.219 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.152 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 0.145 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 0.136 0.004 0.000 0.140 74 0.964 2.271 0.008 3.243 75 1.472 3.751 0.005 5.228 76 1.475 3.751 0.006 5.231 77 1.474 3.751 0.006 5.230 78 1.471 3.751 0.005 5.227 79 1.498 3.571 0.002 5.071 80 1.500 3.560 0.001 5.061 -------------------------------------------------- tot 61.82 110.41 5.02 177.25 total amount of memory used by VASP MPI-rank0 810227. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9212. 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): 823.280 User time (sec): 821.284 System time (sec): 1.996 Elapsed time (sec): 823.337 Maximum memory used (kb): 1604352. Average memory used (kb): N/A Minor page faults: 185806 Major page faults: 0 Voluntary context switches: 8538