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 13:02:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.317- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.847 0.459 0.066- 13 2.34 16 2.35 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 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.337 0.661 0.520- 76 1.60 43 1.68 78 1.71 74 1.72 80 2.03 12 0.850 0.308 0.565- 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 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36 17 0.101 0.542 0.824- 48 1.62 16 2.36 36 2.37 20 2.43 18 0.851 0.464 0.561- 2 2.36 20 2.37 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 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.43 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.352 0.541 0.434- 43 1.65 6 2.36 27 2.37 38 2.40 27 0.607 0.540 0.311- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.198- 25 2.33 7 2.36 27 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 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.600 0.540 0.823- 56 1.65 36 2.36 16 2.36 40 2.38 38 0.351 0.463 0.562- 23 2.37 20 2.37 40 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 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 0.602 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.72 43 0.355 0.595 0.518- 26 1.65 11 1.68 44 0.112 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.119 0.603 0.776- 63 0.96 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.593 0.534- 66 0.98 5 1.65 52 0.614 0.591 0.211- 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 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.595 0.595 0.743- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 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 0.263 0.594 0.106- 47 1.01 63 0.078 0.625 0.711- 48 0.96 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.621 0.528- 51 0.98 67 0.515 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.764 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 0.440 0.750 0.650- 79 0.98 74 0.450 0.686 0.645- 42 1.72 11 1.72 75 0.798 0.679 0.720- 42 1.60 76 0.291 0.677 0.381- 11 1.60 77 0.545 0.681 0.879- 42 1.60 78 0.130 0.667 0.577- 11 1.71 79 0.435 0.788 0.661- 73 0.98 80 0.576 0.693 0.486- 11 2.03 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) 0.849099050 0.307666030 0.062760050 0.849693790 0.385244050 0.444573190 0.099017840 0.307410790 0.192561770 0.099026130 0.383478590 0.317489670 0.858823970 0.542267990 0.437764700 0.102897750 0.537618240 0.306096850 0.847346940 0.458997260 0.066312780 0.845451740 0.229749670 0.442152730 0.099314390 0.458583820 0.192172770 0.095239320 0.228999140 0.313817070 0.337190370 0.661375410 0.520083800 0.849620530 0.308007270 0.564908130 0.849344350 0.384402980 0.939249830 0.099292200 0.309048080 0.694328480 0.100132630 0.387419620 0.812749140 0.850304820 0.537188960 0.949627190 0.101059240 0.542431160 0.823596160 0.850894680 0.464230700 0.560829640 0.845494200 0.228994390 0.942590570 0.100221380 0.465357750 0.690578830 0.095603010 0.230100880 0.814909680 0.349116590 0.307665620 0.062873980 0.349704970 0.384799880 0.443569700 0.599174560 0.307862120 0.192516850 0.600286420 0.383913430 0.317883380 0.352410620 0.540851870 0.433971940 0.607086210 0.540184710 0.310636130 0.353007780 0.458902920 0.068122410 0.345240780 0.229454530 0.441972880 0.601586330 0.460357640 0.197777010 0.595412580 0.229366410 0.313974070 0.348764950 0.307729390 0.564789560 0.350605600 0.384489880 0.939815930 0.599146120 0.308408860 0.693407130 0.599900350 0.386503290 0.812083750 0.351857350 0.536994360 0.951550470 0.599915750 0.540055320 0.823413030 0.351044730 0.463458450 0.561952830 0.345587890 0.228993230 0.942713820 0.601165130 0.464778910 0.691346400 0.595470030 0.229734270 0.814765520 0.601704100 0.660076950 0.745125940 0.355283280 0.595462350 0.517544750 0.112363970 0.589565690 0.210016730 0.334450610 0.178008350 0.540598330 0.084140220 0.177268650 0.215980200 0.363327290 0.589165320 0.046393430 0.119384950 0.602602730 0.775738130 0.334343000 0.177449080 0.041057260 0.084522490 0.179431780 0.714123160 0.862995350 0.592569850 0.534248170 0.614437700 0.591101930 0.211494090 0.834223160 0.178393170 0.540998880 0.584560000 0.177707210 0.215916790 0.862108500 0.589816460 0.043615960 0.594550210 0.595331780 0.743158310 0.834427540 0.177453630 0.040930240 0.584328170 0.178885870 0.714488880 0.012956430 0.593850560 0.150005750 0.933416450 0.175164800 0.601226550 0.183162470 0.173772770 0.155841470 0.263145810 0.593777510 0.106116800 0.078018550 0.625159640 0.710623500 0.933414920 0.173927840 0.101107830 0.184043090 0.175745940 0.654302770 0.948479410 0.621125280 0.528008540 0.514657710 0.594616740 0.151010380 0.433488820 0.174676490 0.600878260 0.683526450 0.174145600 0.155740580 0.763501260 0.593934700 0.104633640 0.433388770 0.174015140 0.101199210 0.683677510 0.175459950 0.654432590 0.440298270 0.750092780 0.650310520 0.450074120 0.685794710 0.645097420 0.797897000 0.679295230 0.719790730 0.290805170 0.677496740 0.380734660 0.544987470 0.680786290 0.878914540 0.129950990 0.666633510 0.576911960 0.434929720 0.788313080 0.661469180 0.575518760 0.693280340 0.486175340 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) 0.84909905 0.30766603 0.06276005 0.84969379 0.38524405 0.44457319 0.09901784 0.30741079 0.19256177 0.09902613 0.38347859 0.31748967 0.85882397 0.54226799 0.43776470 0.10289775 0.53761824 0.30609685 0.84734694 0.45899726 0.06631278 0.84545174 0.22974967 0.44215273 0.09931439 0.45858382 0.19217277 0.09523932 0.22899914 0.31381707 0.33719037 0.66137541 0.52008380 0.84962053 0.30800727 0.56490813 0.84934435 0.38440298 0.93924983 0.09929220 0.30904808 0.69432848 0.10013263 0.38741962 0.81274914 0.85030482 0.53718896 0.94962719 0.10105924 0.54243116 0.82359616 0.85089468 0.46423070 0.56082964 0.84549420 0.22899439 0.94259057 0.10022138 0.46535775 0.69057883 0.09560301 0.23010088 0.81490968 0.34911659 0.30766562 0.06287398 0.34970497 0.38479988 0.44356970 0.59917456 0.30786212 0.19251685 0.60028642 0.38391343 0.31788338 0.35241062 0.54085187 0.43397194 0.60708621 0.54018471 0.31063613 0.35300778 0.45890292 0.06812241 0.34524078 0.22945453 0.44197288 0.60158633 0.46035764 0.19777701 0.59541258 0.22936641 0.31397407 0.34876495 0.30772939 0.56478956 0.35060560 0.38448988 0.93981593 0.59914612 0.30840886 0.69340713 0.59990035 0.38650329 0.81208375 0.35185735 0.53699436 0.95155047 0.59991575 0.54005532 0.82341303 0.35104473 0.46345845 0.56195283 0.34558789 0.22899323 0.94271382 0.60116513 0.46477891 0.69134640 0.59547003 0.22973427 0.81476552 0.60170410 0.66007695 0.74512594 0.35528328 0.59546235 0.51754475 0.11236397 0.58956569 0.21001673 0.33445061 0.17800835 0.54059833 0.08414022 0.17726865 0.21598020 0.36332729 0.58916532 0.04639343 0.11938495 0.60260273 0.77573813 0.33434300 0.17744908 0.04105726 0.08452249 0.17943178 0.71412316 0.86299535 0.59256985 0.53424817 0.61443770 0.59110193 0.21149409 0.83422316 0.17839317 0.54099888 0.58456000 0.17770721 0.21591679 0.86210850 0.58981646 0.04361596 0.59455021 0.59533178 0.74315831 0.83442754 0.17745363 0.04093024 0.58432817 0.17888587 0.71448888 0.01295643 0.59385056 0.15000575 0.93341645 0.17516480 0.60122655 0.18316247 0.17377277 0.15584147 0.26314581 0.59377751 0.10611680 0.07801855 0.62515964 0.71062350 0.93341492 0.17392784 0.10110783 0.18404309 0.17574594 0.65430277 0.94847941 0.62112528 0.52800854 0.51465771 0.59461674 0.15101038 0.43348882 0.17467649 0.60087826 0.68352645 0.17414560 0.15574058 0.76350126 0.59393470 0.10463364 0.43338877 0.17401514 0.10119921 0.68367751 0.17545995 0.65443259 0.44029827 0.75009278 0.65031052 0.45007412 0.68579471 0.64509742 0.79789700 0.67929523 0.71979073 0.29080517 0.67749674 0.38073466 0.54498747 0.68078629 0.87891454 0.12995099 0.66663351 0.57691196 0.43492972 0.78831308 0.66146918 0.57551876 0.69328034 0.48617534 position of ions in cartesian coordinates (Angst): 6.50673093 7.79201141 0.68014698 6.51128848 9.75676786 4.81795525 0.75878361 7.78554715 2.08684197 0.75884714 9.71205547 3.44071810 6.58125396 13.73358757 4.74416987 0.78851575 13.61582707 3.31725115 6.49330434 11.62465641 0.71864884 6.47878123 5.81868609 4.79172409 0.76105610 11.61418554 2.08262627 0.72982843 5.79967802 3.40091718 2.58392352 16.75012591 5.63628336 6.51072708 7.80065372 6.12205628 6.50861069 9.73546675 10.17889461 0.76088606 7.82701348 7.52461826 0.76732636 9.81186678 8.80797374 6.51597087 13.60495504 10.29135676 0.77442706 13.73772004 8.92552572 6.52049102 11.75719955 6.07785662 6.47910660 5.79955772 10.21509908 0.76800646 11.78574345 7.48398233 0.73261543 5.82758091 8.83138808 2.67531534 7.79200103 0.68138167 2.67982416 9.74551872 4.80708017 4.59153457 7.79697762 2.08635516 4.60005487 9.72306831 3.44498484 2.70055782 13.69772263 4.70306675 4.65216234 13.68082600 3.36644451 2.70513392 11.62226713 0.73826027 2.64561462 5.81121132 4.78977501 4.61001621 11.65910966 2.14336088 4.56270614 5.80897957 3.40261863 2.67262069 7.79361608 6.12077131 2.68672577 9.73766760 10.18502959 4.59131663 7.81082447 7.51463335 4.59709637 9.78865962 8.80076274 2.69631806 13.60002656 10.31219985 4.59721438 13.67754905 8.92354109 2.69009087 11.73764140 6.09002893 2.64827456 5.79952834 10.21643477 4.60678851 11.77108363 7.49230069 4.56314639 5.81829607 8.82982578 4.61091869 16.71724085 8.07512354 2.72257130 15.08079857 5.60876702 0.86105634 14.93145858 2.27600591 2.56292847 4.50827507 5.85860466 0.64477492 4.48954128 2.34063358 2.78421336 14.92131873 0.50277766 0.91485881 15.26163726 8.40687581 2.56210384 4.49411089 0.44494820 0.64770429 4.54432515 7.73913836 6.61321967 15.00754254 5.78978632 4.70849754 14.97036570 2.29201644 6.39273550 4.51802110 5.86294552 4.47954174 4.50064834 2.33994639 6.60642365 14.93780963 0.47267750 4.55609771 15.07749173 8.05379983 6.39430168 4.49422612 0.44357165 4.47776520 4.53049932 7.74310176 0.09928642 15.03997805 1.62565131 7.15286360 4.43625876 6.51564844 1.40359232 4.40100393 1.68889453 2.01651266 15.03812797 1.15001535 0.59786395 15.83291807 7.70121163 7.15285187 4.40493126 1.09573184 1.41034060 4.45097683 7.09084924 7.26829257 15.73074307 5.72216583 3.94387350 15.05938248 1.63653875 3.32186818 4.42389172 6.51187393 5.23793154 4.41044629 1.68780116 5.85078651 15.04210900 1.13394196 3.32110148 4.40714224 1.09672215 5.23908913 4.44373379 7.09225613 3.37404967 18.99699976 7.04758419 3.44896299 17.36857398 6.99108847 6.11436450 17.20396685 7.80055929 2.22846910 17.15841794 4.12612050 4.17629348 17.24172974 9.52502539 0.99582743 16.88329360 6.25214491 3.33290994 19.96497473 7.16851349 4.41025781 17.55815655 5.26880857 -------------------------------------------------------------------------------------------------------- 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 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. 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 2348 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) : 0.2099185E+04 (-0.1160153E+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 = 23573.47891142 -Hartree energ DENC = -37753.95884322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89268364 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01738259 eigenvalues EBANDS = -530.33201506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.18547226 eV energy without entropy = 2099.16808967 energy(sigma->0) = 2099.17967806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2237753E+04 (-0.2149526E+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 = 23573.47891142 -Hartree energ DENC = -37753.95884322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89268364 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00202010 eigenvalues EBANDS = -2768.06947225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.56734742 eV energy without entropy = -138.56936752 energy(sigma->0) = -138.56802078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3258391E+03 (-0.3212332E+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 = 23573.47891142 -Hartree energ DENC = -37753.95884322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89268364 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03193436 eigenvalues EBANDS = -3093.87458926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.40641888 eV energy without entropy = -464.37448452 energy(sigma->0) = -464.39577410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1301695E+02 (-0.1296769E+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 = 23573.47891142 -Hartree energ DENC = -37753.95884322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89268364 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03179250 eigenvalues EBANDS = -3106.89168244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.42337021 eV energy without entropy = -477.39157771 energy(sigma->0) = -477.41277271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.4793885E+00 (-0.4790965E+00) number of electron 325.9999870 magnetization augmentation part 12.2373860 magnetization Broyden mixing: rms(total) = 0.42752E+01 rms(broyden)= 0.42718E+01 rms(prec ) = 0.44691E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -37753.95884322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89268364 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03182613 eigenvalues EBANDS = -3107.37103729 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.90275869 eV energy without entropy = -477.87093256 energy(sigma->0) = -477.89214998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2981948E+02 (-0.1476117E+02) number of electron 325.9999898 magnetization augmentation part 9.3465820 magnetization Broyden mixing: rms(total) = 0.27042E+01 rms(broyden)= 0.27016E+01 rms(prec ) = 0.27566E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38161.10730462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35741588 PAW double counting = 19854.32273100 -19185.42031079 entropy T*S EENTRO = 0.04186041 eigenvalues EBANDS = -2690.63845127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.08327377 eV energy without entropy = -448.12513418 energy(sigma->0) = -448.09722724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2476747E+01 (-0.2428421E+01) number of electron 325.9999885 magnetization augmentation part 9.0027735 magnetization Broyden mixing: rms(total) = 0.12261E+01 rms(broyden)= 0.12252E+01 rms(prec ) = 0.12593E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0452 0.9825 1.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38202.47669796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.01057686 PAW double counting = 26706.07503516 -26036.91908105 entropy T*S EENTRO = -0.07684283 eigenvalues EBANDS = -2650.58030215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60652634 eV energy without entropy = -445.52968351 energy(sigma->0) = -445.58091206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4038087E+00 (-0.9784282E+00) number of electron 325.9999899 magnetization augmentation part 8.9945434 magnetization Broyden mixing: rms(total) = 0.81352E+00 rms(broyden)= 0.81149E+00 rms(prec ) = 0.86736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 1.3601 1.2531 0.6077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38210.45834842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.39352998 PAW double counting = 30697.76574890 -30028.26610787 entropy T*S EENTRO = 0.00355831 eigenvalues EBANDS = -2645.80950157 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01033504 eV energy without entropy = -446.01389335 energy(sigma->0) = -446.01152114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.4924341E+00 (-0.7450933E+00) number of electron 325.9999875 magnetization augmentation part 9.5210729 magnetization Broyden mixing: rms(total) = 0.80695E+00 rms(broyden)= 0.80058E+00 rms(prec ) = 0.91835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1394 2.2896 0.9443 0.9443 0.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38228.25858034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.81878530 PAW double counting = 32544.84936134 -31875.12590909 entropy T*S EENTRO = -0.00285500 eigenvalues EBANDS = -2629.15948882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51790099 eV energy without entropy = -445.51504599 energy(sigma->0) = -445.51694932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) :-0.1043666E+00 (-0.6403353E+00) number of electron 325.9999898 magnetization augmentation part 9.0870916 magnetization Broyden mixing: rms(total) = 0.49385E+00 rms(broyden)= 0.48580E+00 rms(prec ) = 0.55149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 2.3806 1.0494 1.0494 0.8691 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38261.56475943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94127869 PAW double counting = 34692.16364152 -34022.74051229 entropy T*S EENTRO = 0.00384278 eigenvalues EBANDS = -2598.78654446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62226757 eV energy without entropy = -445.62611035 energy(sigma->0) = -445.62354849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4726409E+00 (-0.5326645E-01) number of electron 325.9999898 magnetization augmentation part 9.0539357 magnetization Broyden mixing: rms(total) = 0.33336E+00 rms(broyden)= 0.33320E+00 rms(prec ) = 0.37844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0813 2.3989 1.2680 0.8557 0.8557 0.7732 0.3361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38269.77402071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46966454 PAW double counting = 34833.19569807 -34163.75643582 entropy T*S EENTRO = -0.01867543 eigenvalues EBANDS = -2590.62664290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.14962663 eV energy without entropy = -445.13095120 energy(sigma->0) = -445.14340149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.9976710E-01 (-0.7996676E-01) number of electron 325.9999890 magnetization augmentation part 9.1866868 magnetization Broyden mixing: rms(total) = 0.92101E-01 rms(broyden)= 0.87235E-01 rms(prec ) = 0.94592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 2.3895 1.4346 0.8180 0.8180 0.7918 0.3416 0.4361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38268.94387399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36921640 PAW double counting = 34703.58105461 -34033.98972804 entropy T*S EENTRO = -0.05430595 eigenvalues EBANDS = -2591.37300818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.04985952 eV energy without entropy = -444.99555358 energy(sigma->0) = -445.03175754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1540013E-01 (-0.5432008E-02) number of electron 325.9999891 magnetization augmentation part 9.1828512 magnetization Broyden mixing: rms(total) = 0.63333E-01 rms(broyden)= 0.63322E-01 rms(prec ) = 0.68493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0642 2.4653 1.7717 0.7523 0.7523 0.9011 0.9011 0.3387 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38268.41749636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36655633 PAW double counting = 34639.54315599 -33969.94292384 entropy T*S EENTRO = -0.04240951 eigenvalues EBANDS = -2591.93292789 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.06525966 eV energy without entropy = -445.02285015 energy(sigma->0) = -445.05112316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) :-0.5471729E-01 (-0.3329457E-01) number of electron 325.9999885 magnetization augmentation part 9.2988196 magnetization Broyden mixing: rms(total) = 0.32835E+00 rms(broyden)= 0.32673E+00 rms(prec ) = 0.37119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.5753 2.0255 0.9982 0.9982 0.9838 0.9838 0.5917 0.3612 0.3612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.27152766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44107237 PAW double counting = 34611.49611182 -33941.87103078 entropy T*S EENTRO = -0.07198033 eigenvalues EBANDS = -2590.20340799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11997695 eV energy without entropy = -445.04799662 energy(sigma->0) = -445.09598351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) : 0.6415815E-01 (-0.3344954E-01) number of electron 325.9999891 magnetization augmentation part 9.1844948 magnetization Broyden mixing: rms(total) = 0.38421E-01 rms(broyden)= 0.29535E-01 rms(prec ) = 0.32560E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 2.9066 2.4259 1.0222 1.0222 0.8634 0.8634 0.7261 0.7261 0.3320 0.3320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.98947037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57625070 PAW double counting = 34622.63710969 -33953.03668463 entropy T*S EENTRO = -0.04568405 eigenvalues EBANDS = -2589.55812577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05581880 eV energy without entropy = -445.01013475 energy(sigma->0) = -445.04059078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2246910E-01 (-0.2880111E-02) number of electron 325.9999893 magnetization augmentation part 9.1536910 magnetization Broyden mixing: rms(total) = 0.10421E+00 rms(broyden)= 0.10347E+00 rms(prec ) = 0.11578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0652 3.0255 2.4838 0.9816 0.9816 0.8477 0.8477 0.6953 0.6953 0.4723 0.3433 0.3433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38271.56714179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62483766 PAW double counting = 34556.05266269 -33886.45093870 entropy T*S EENTRO = -0.02876496 eigenvalues EBANDS = -2589.06972842 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07828790 eV energy without entropy = -445.04952294 energy(sigma->0) = -445.06869958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.6024487E-02 (-0.4015656E-03) number of electron 325.9999892 magnetization augmentation part 9.1764978 magnetization Broyden mixing: rms(total) = 0.50977E-01 rms(broyden)= 0.50909E-01 rms(prec ) = 0.55803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0155 2.9569 2.5029 0.9668 0.9668 0.8496 0.8496 0.6379 0.6379 0.5738 0.5738 0.3351 0.3351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38271.08560492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58629305 PAW double counting = 34506.33549717 -33836.71397503 entropy T*S EENTRO = -0.04040202 eigenvalues EBANDS = -2589.51485730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07226342 eV energy without entropy = -445.03186140 energy(sigma->0) = -445.05879608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2107167E-03 (-0.2646434E-03) number of electron 325.9999892 magnetization augmentation part 9.1872327 magnetization Broyden mixing: rms(total) = 0.28374E-01 rms(broyden)= 0.28290E-01 rms(prec ) = 0.31021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9815 2.9433 2.5203 0.9757 0.9757 0.6539 0.6539 0.7467 0.7467 0.7066 0.7066 0.4515 0.3395 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.92590612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57099874 PAW double counting = 34492.44638950 -33822.81940331 entropy T*S EENTRO = -0.04422299 eigenvalues EBANDS = -2589.66069415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07205270 eV energy without entropy = -445.02782971 energy(sigma->0) = -445.05731170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.5421364E-03 (-0.5871835E-04) number of electron 325.9999891 magnetization augmentation part 9.1940401 magnetization Broyden mixing: rms(total) = 0.11884E-01 rms(broyden)= 0.11701E-01 rms(prec ) = 0.13274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0590 2.6307 2.4245 1.0791 1.0791 1.1222 1.1222 0.8667 0.8667 0.8405 0.8405 0.6396 0.6396 0.3376 0.3376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.82156508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55899791 PAW double counting = 34478.19187047 -33808.56261158 entropy T*S EENTRO = -0.04768192 eigenvalues EBANDS = -2589.75239027 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07259484 eV energy without entropy = -445.02491292 energy(sigma->0) = -445.05670086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2275188E-02 (-0.1175853E-03) number of electron 325.9999891 magnetization augmentation part 9.1970818 magnetization Broyden mixing: rms(total) = 0.40003E-02 rms(broyden)= 0.39645E-02 rms(prec ) = 0.57617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 3.0563 2.5587 2.1302 0.8672 0.8672 1.0430 1.0430 0.8987 0.8987 0.7868 0.7868 0.5982 0.5982 0.3376 0.3376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.69108913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54922636 PAW double counting = 34462.40559329 -33792.77658271 entropy T*S EENTRO = -0.04797190 eigenvalues EBANDS = -2589.87483156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07487002 eV energy without entropy = -445.02689813 energy(sigma->0) = -445.05887939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3159056E-02 (-0.1514248E-03) number of electron 325.9999890 magnetization augmentation part 9.2090409 magnetization Broyden mixing: rms(total) = 0.37984E-01 rms(broyden)= 0.37831E-01 rms(prec ) = 0.42808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 2.8614 2.3277 2.3277 0.8899 0.8899 0.9189 0.9189 1.0146 1.0146 0.8385 0.8385 0.6023 0.6023 0.3377 0.3377 0.4744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.72576333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55179376 PAW double counting = 34439.53668651 -33769.90600197 entropy T*S EENTRO = -0.05439730 eigenvalues EBANDS = -2589.84113239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07802908 eV energy without entropy = -445.02363179 energy(sigma->0) = -445.05989665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.5684257E-03 (-0.2473297E-04) number of electron 325.9999891 magnetization augmentation part 9.2041849 magnetization Broyden mixing: rms(total) = 0.23535E-01 rms(broyden)= 0.23523E-01 rms(prec ) = 0.26471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 3.0572 2.4466 2.0637 1.0937 1.0937 1.0452 1.0452 0.7853 0.7853 0.8471 0.8471 0.7686 0.7686 0.5914 0.5914 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.73806615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55797780 PAW double counting = 34449.88356130 -33780.25510563 entropy T*S EENTRO = -0.05182276 eigenvalues EBANDS = -2589.83479085 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07746065 eV energy without entropy = -445.02563790 energy(sigma->0) = -445.06018640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6967558E-03 (-0.2899315E-04) number of electron 325.9999891 magnetization augmentation part 9.2020433 magnetization Broyden mixing: rms(total) = 0.16546E-01 rms(broyden)= 0.16534E-01 rms(prec ) = 0.18827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1579 3.3440 2.8172 2.4038 1.4003 1.4003 0.8195 0.8195 1.0579 1.0579 0.8786 0.8786 0.7653 0.7653 0.3377 0.3377 0.6169 0.6169 0.5241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.65005350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56048009 PAW double counting = 34455.74165359 -33786.11268513 entropy T*S EENTRO = -0.05081174 eigenvalues EBANDS = -2589.92752635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07815741 eV energy without entropy = -445.02734567 energy(sigma->0) = -445.06122016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.9982311E-03 (-0.1743708E-04) number of electron 325.9999891 magnetization augmentation part 9.2008791 magnetization Broyden mixing: rms(total) = 0.11933E-01 rms(broyden)= 0.11920E-01 rms(prec ) = 0.13534E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2419 4.9153 2.7375 2.3708 1.2714 1.2714 1.3489 0.8464 0.8464 1.0466 1.0466 1.0696 0.7975 0.7975 0.6833 0.6833 0.5945 0.5945 0.3377 0.3377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.53159169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56151160 PAW double counting = 34462.23142561 -33792.60279034 entropy T*S EENTRO = -0.04995926 eigenvalues EBANDS = -2590.04853719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07915564 eV energy without entropy = -445.02919638 energy(sigma->0) = -445.06250255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3912679E-03 (-0.2768131E-04) number of electron 325.9999891 magnetization augmentation part 9.1949609 magnetization Broyden mixing: rms(total) = 0.49703E-02 rms(broyden)= 0.47275E-02 rms(prec ) = 0.52363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 5.6739 2.7016 2.4376 1.3947 1.3947 0.8505 0.8505 1.1653 1.1653 0.8477 0.8477 1.0283 1.0283 0.3377 0.3377 0.6819 0.6819 0.7365 0.5960 0.5960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.47847319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56871642 PAW double counting = 34470.56275588 -33800.93658928 entropy T*S EENTRO = -0.04702862 eigenvalues EBANDS = -2590.10971375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07954691 eV energy without entropy = -445.03251829 energy(sigma->0) = -445.06387070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1222981E-03 (-0.6827218E-05) number of electron 325.9999891 magnetization augmentation part 9.1950936 magnetization Broyden mixing: rms(total) = 0.37520E-02 rms(broyden)= 0.37445E-02 rms(prec ) = 0.41703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 5.9021 2.6095 2.4099 1.4962 1.4962 1.3472 1.3472 0.8472 0.8472 0.9193 0.9193 0.9053 0.9053 0.7855 0.7855 0.3377 0.3377 0.6643 0.6643 0.5895 0.5895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.45483502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56942505 PAW double counting = 34470.55021092 -33800.92404726 entropy T*S EENTRO = -0.04717859 eigenvalues EBANDS = -2590.13402993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07966921 eV energy without entropy = -445.03249062 energy(sigma->0) = -445.06394301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3529348E-04 (-0.1263229E-05) number of electron 325.9999891 magnetization augmentation part 9.1953936 magnetization Broyden mixing: rms(total) = 0.21475E-02 rms(broyden)= 0.21458E-02 rms(prec ) = 0.23872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3164 6.5384 2.8195 2.5428 1.4715 1.4715 1.3546 1.3546 0.8480 0.8480 1.0999 0.9512 0.9512 0.9224 0.9224 0.8531 0.8531 0.3377 0.3377 0.6573 0.6573 0.5842 0.5842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.42860576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56954069 PAW double counting = 34470.56886998 -33800.94238923 entropy T*S EENTRO = -0.04745483 eigenvalues EBANDS = -2590.16045098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07970450 eV energy without entropy = -445.03224968 energy(sigma->0) = -445.06388623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.5947273E-04 (-0.7806348E-06) number of electron 325.9999891 magnetization augmentation part 9.1953232 magnetization Broyden mixing: rms(total) = 0.18203E-02 rms(broyden)= 0.18200E-02 rms(prec ) = 0.20370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 7.1294 2.6866 2.6866 2.0194 1.5795 1.5795 1.1420 1.1420 0.9829 0.9829 0.8450 0.8450 0.9377 0.9377 0.8128 0.8128 0.3377 0.3377 0.6786 0.6786 0.7201 0.5962 0.5962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.39232571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56999274 PAW double counting = 34472.37104826 -33802.74489366 entropy T*S EENTRO = -0.04750095 eigenvalues EBANDS = -2590.19687029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07976397 eV energy without entropy = -445.03226303 energy(sigma->0) = -445.06393033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.3366454E-04 (-0.4482218E-06) number of electron 325.9999891 magnetization augmentation part 9.1954360 magnetization Broyden mixing: rms(total) = 0.10091E-02 rms(broyden)= 0.10063E-02 rms(prec ) = 0.11289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 7.3946 2.8287 2.6327 2.3511 1.4235 1.4235 1.2748 1.2748 1.0785 1.0785 0.8447 0.8447 0.8759 0.8759 0.7749 0.7749 0.8283 0.8283 0.3377 0.3377 0.6569 0.6569 0.5870 0.5870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.33471163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56908791 PAW double counting = 34472.01944265 -33802.39298468 entropy T*S EENTRO = -0.04764262 eigenvalues EBANDS = -2590.25377489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07979764 eV energy without entropy = -445.03215501 energy(sigma->0) = -445.06391676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1756563E-04 (-0.2710998E-06) number of electron 325.9999891 magnetization augmentation part 9.1956250 magnetization Broyden mixing: rms(total) = 0.47402E-03 rms(broyden)= 0.47071E-03 rms(prec ) = 0.53835E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 7.5248 3.0055 2.4633 2.4633 1.4083 1.4083 1.2286 1.2286 1.2470 1.2470 0.8462 0.8462 0.8824 0.8824 0.9020 0.9020 0.8085 0.8085 0.3377 0.3377 0.7259 0.6674 0.6674 0.5904 0.5904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.28511979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56759539 PAW double counting = 34470.91020090 -33801.28333939 entropy T*S EENTRO = -0.04772714 eigenvalues EBANDS = -2590.30221080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07981520 eV energy without entropy = -445.03208806 energy(sigma->0) = -445.06390616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.9787753E-05 (-0.1973146E-06) number of electron 325.9999891 magnetization augmentation part 9.1956250 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23573.47891142 -Hartree energ DENC = -38270.25212170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56656751 PAW double counting = 34470.22903453 -33800.60191096 entropy T*S EENTRO = -0.04781820 eigenvalues EBANDS = -2590.33436180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07982499 eV energy without entropy = -445.03200679 energy(sigma->0) = -445.06388559 -------------------------------------------------------------------------------------------------------- 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 -89.7400 2 -89.7646 3 -89.7396 4 -89.7466 5 -89.8948 6 -89.8785 7 -89.6070 8 -90.0913 9 -89.6236 10 -90.0837 11 -90.7704 12 -89.7167 13 -89.7505 14 -89.7362 15 -89.8191 16 -89.8719 17 -89.9195 18 -89.7221 19 -90.0764 20 -89.7520 21 -90.0891 22 -89.7402 23 -89.7879 24 -89.7419 25 -89.7344 26 -89.9532 27 -89.8884 28 -89.5963 29 -90.0949 30 -89.6185 31 -90.0870 32 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----------------------------------------------------------------------------------- 6.50673 7.79201 0.68015 0.000381 0.002634 -0.008476 6.51129 9.75677 4.81796 -0.004501 0.000548 -0.017968 0.75878 7.78555 2.08684 0.000760 -0.002596 0.009293 0.75885 9.71206 3.44072 0.000173 0.000335 0.013523 6.58125 13.73359 4.74417 -0.100010 -0.161721 -0.039480 0.78852 13.61583 3.31725 0.071184 0.038521 0.073317 6.49330 11.62466 0.71865 0.055407 -0.032844 -0.025928 6.47878 5.81869 4.79172 0.002180 0.003203 -0.006487 0.76106 11.61419 2.08263 0.011674 0.010357 0.027909 0.72983 5.79968 3.40092 0.003705 0.005883 0.004251 2.58392 16.75013 5.63628 0.164412 -0.543326 0.099694 6.51073 7.80065 6.12206 -0.002652 -0.002061 -0.002217 6.50861 9.73547 10.17889 0.005225 -0.017521 -0.012434 0.76089 7.82701 7.52462 0.003112 -0.014069 0.001515 0.76733 9.81187 8.80797 -0.003216 -0.004415 0.042367 6.51597 13.60496 10.29136 0.109254 -0.015819 0.016688 0.77443 13.73772 8.92553 0.006157 -0.404469 0.037892 6.52049 11.75720 6.07786 0.004125 0.007650 -0.014986 6.47911 5.79956 10.21510 -0.000057 0.007866 -0.003968 0.76801 11.78574 7.48398 0.009401 0.235782 0.145715 0.73262 5.82758 8.83139 0.001747 0.000030 0.006657 2.67532 7.79200 0.68138 0.001636 -0.000242 -0.010240 2.67982 9.74552 4.80708 0.004125 0.065316 -0.002139 4.59153 7.79698 2.08636 0.001076 -0.008741 0.014470 4.60005 9.72307 3.44498 -0.003609 -0.042858 0.024498 2.70056 13.69772 4.70307 0.148389 0.274799 0.113030 4.65216 13.68083 3.36644 -0.058142 0.021526 0.039685 2.70513 11.62227 0.73826 -0.032451 -0.019061 -0.027089 2.64561 5.81121 4.78978 -0.000383 0.013871 -0.003729 4.61002 11.65911 2.14336 0.013289 -0.048674 -0.072158 4.56271 5.80898 3.40262 -0.000046 0.011875 -0.002109 2.67262 7.79362 6.12077 0.005939 0.011778 -0.011069 2.68673 9.73767 10.18503 -0.007106 0.003084 -0.007632 4.59132 7.81082 7.51463 0.000182 0.001600 0.018799 4.59710 9.78866 8.80076 0.004183 -0.007619 0.011286 2.69632 13.60003 10.31220 -0.129402 -0.049506 0.026980 4.59721 13.67755 8.92354 -0.046272 0.006598 -0.111066 2.69009 11.73764 6.09003 -0.027132 0.205706 -0.059531 2.64827 5.79953 10.21643 -0.000112 0.006967 -0.003320 4.60679 11.77108 7.49230 -0.001642 -0.037084 0.042685 4.56315 5.81830 8.82983 0.001077 0.002520 -0.002045 4.61092 16.71724 8.07512 -0.217005 0.095951 -0.092080 2.72257 15.08080 5.60877 0.077527 0.200736 -0.128867 0.86106 14.93146 2.27601 0.031416 0.004517 0.006896 2.56293 4.50828 5.85860 0.004492 0.000142 0.007119 0.64477 4.48954 2.34063 0.004364 -0.005121 -0.005916 2.78421 14.92132 0.50278 0.069215 0.019128 0.011860 0.91486 15.26164 8.40688 0.471825 -0.163661 0.514864 2.56210 4.49411 0.44495 0.003747 -0.003299 0.002924 0.64770 4.54433 7.73914 0.003716 -0.003720 -0.005827 6.61322 15.00754 5.78979 -0.063359 -0.128738 0.058234 4.70850 14.97037 2.29202 0.071846 -0.021552 0.014573 6.39274 4.51802 5.86295 0.004386 -0.008250 0.006295 4.47954 4.50065 2.33995 0.004121 -0.003388 -0.004971 6.60642 14.93781 0.47268 -0.021356 0.005841 0.009625 4.55610 15.07749 8.05380 0.187701 0.214980 0.148532 6.39430 4.49423 0.44357 0.004786 -0.001969 0.002350 4.47777 4.53050 7.74310 0.004658 -0.008918 -0.004805 0.09929 15.03998 1.62565 -0.058986 0.000111 -0.044023 7.15286 4.43626 6.51565 -0.000271 -0.000621 -0.001071 1.40359 4.40100 1.68889 -0.001124 -0.001103 -0.000267 2.01651 15.03813 1.15002 -0.006803 0.008397 0.004861 0.59786 15.83292 7.70121 -0.296816 0.332687 -0.585492 7.15285 4.40493 1.09573 -0.001229 -0.002843 -0.001460 1.41034 4.45098 7.09085 -0.001904 -0.001737 -0.000209 7.26829 15.73074 5.72217 0.037851 0.224972 -0.107458 3.94387 15.05938 1.63654 -0.050470 -0.001782 0.031588 3.32187 4.42389 6.51187 0.002098 0.002060 -0.001707 5.23793 4.41045 1.68780 -0.001040 0.000734 0.000755 5.85079 15.04211 1.13394 -0.052330 0.052667 0.038399 3.32110 4.40714 1.09672 -0.002105 -0.001510 -0.000118 5.23909 4.44373 7.09226 -0.000473 -0.003764 0.000225 3.37405 18.99700 7.04758 -0.041780 0.271967 0.209528 3.44896 17.36857 6.99109 -0.032083 0.235259 -0.013021 6.11436 17.20397 7.80056 -0.491771 -0.156508 0.099219 2.22847 17.15842 4.12612 -0.064102 0.243628 0.180693 4.17629 17.24173 9.52503 0.235920 -0.181450 -0.140292 0.99583 16.88329 6.25214 0.723177 0.020267 -0.415956 3.33291 19.96497 7.16851 -0.014299 0.036313 -0.053530 4.41026 17.55816 5.26881 -0.735600 -0.796248 -0.067654 ----------------------------------------------------------------------------------- total drift: 0.044730 -0.008852 0.089397 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.0798249920 eV energy without entropy= -445.0320067879 energy(sigma->0) = -445.06388559 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.704 0.923 0.167 1.795 6 0.710 0.927 0.153 1.790 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.148 1.771 11 0.600 0.873 0.430 1.904 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.919 0.060 1.702 16 0.713 0.925 0.152 1.791 17 0.704 0.915 0.183 1.802 18 0.726 0.920 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.692 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.704 0.909 0.165 1.778 27 0.711 0.918 0.152 1.781 28 0.726 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.727 0.937 0.059 1.723 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.061 1.713 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.712 0.924 0.153 1.790 37 0.706 0.916 0.167 1.788 38 0.725 0.917 0.055 1.697 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.623 0.940 0.474 2.037 43 1.237 2.955 0.005 4.197 44 1.247 2.938 0.009 4.194 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 4.194 48 1.236 2.980 0.009 4.224 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.947 0.010 4.201 52 1.247 2.936 0.009 4.192 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 1.238 2.966 0.005 4.209 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 0.144 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.143 63 0.148 0.006 0.000 0.155 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 1.021 2.038 0.007 3.067 75 1.475 3.744 0.006 5.224 76 1.475 3.747 0.006 5.228 77 1.475 3.743 0.006 5.224 78 1.471 3.741 0.004 5.216 79 1.471 3.745 0.007 5.223 80 1.492 3.625 0.002 5.119 -------------------------------------------------- tot 61.81 110.27 4.97 177.05 total amount of memory used by VASP MPI-rank0 810205. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9190. 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): 836.953 User time (sec): 835.073 System time (sec): 1.880 Elapsed time (sec): 837.019 Maximum memory used (kb): 1577044. Average memory used (kb): N/A Minor page faults: 175675 Major page faults: 0 Voluntary context switches: 8750