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 11:22:52 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 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 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 0.341 0.659 0.525- 76 1.58 78 1.63 43 1.66 74 1.69 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 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37 17 0.098 0.540 0.824- 48 1.66 16 2.35 36 2.37 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36 26 0.354 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.36 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 10 2.37 31 2.37 32 2.39 30 0.600 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 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 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 2.37 37 0.598 0.540 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 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 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 2.37 39 2.37 34 2.39 42 0.601 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68 43 0.355 0.593 0.521- 26 1.65 11 1.66 44 0.112 0.589 0.212- 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 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.120 0.598 0.753- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.524- 66 0.98 5 1.65 52 0.615 0.590 0.210- 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 0.593 0.595 0.742- 42 1.64 37 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 0.037 0.625 0.729- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.523- 51 0.98 67 0.513 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 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 0.454 0.728 0.641- 74 1.07 74 0.461 0.686 0.639- 73 1.07 42 1.68 11 1.69 75 0.803 0.674 0.721- 42 1.61 76 0.363 0.680 0.389- 11 1.58 77 0.556 0.681 0.876- 42 1.59 78 0.134 0.668 0.553- 11 1.63 79 0.432 0.790 0.661- 80 0.570 0.762 0.531- 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) 0.848320600 0.307066160 0.062941890 0.848747080 0.385121780 0.444651170 0.098208180 0.306986820 0.193092290 0.098505570 0.383133790 0.317859430 0.856052320 0.541407070 0.436274270 0.103282100 0.537291890 0.307039720 0.848371120 0.458307510 0.065567320 0.844732550 0.229229560 0.442169270 0.099107030 0.458273280 0.192845650 0.094652980 0.228537970 0.313955780 0.340734520 0.658505240 0.524684370 0.848500720 0.307636850 0.564362990 0.849118490 0.383602110 0.939034500 0.098430520 0.308081750 0.693855780 0.099430470 0.386176450 0.812256950 0.849359000 0.536837020 0.950221510 0.098388900 0.540451000 0.823815070 0.850144220 0.464007340 0.561893780 0.844736790 0.228466170 0.942780690 0.099316350 0.464451590 0.692166850 0.094783540 0.229383790 0.814865310 0.348186990 0.307050700 0.063017840 0.348993590 0.384717440 0.444129670 0.598300910 0.307077560 0.192963900 0.599150170 0.383253180 0.317695940 0.353543760 0.539452640 0.433897940 0.605853290 0.538517170 0.308706050 0.350521890 0.458208100 0.066566580 0.344720990 0.229026030 0.442073640 0.600335820 0.459031230 0.195072200 0.594733760 0.228607530 0.313870250 0.348210180 0.307382920 0.564323880 0.349427480 0.383624240 0.939373690 0.598358530 0.307811900 0.693519570 0.599262180 0.385718850 0.812235870 0.349778120 0.536650150 0.951364100 0.598064760 0.540056080 0.822456950 0.349910110 0.463176590 0.562670630 0.344682550 0.228456800 0.942872160 0.600150980 0.464071290 0.692220800 0.594677800 0.229226450 0.814873580 0.600751860 0.659974390 0.741392160 0.354609020 0.592966030 0.520895620 0.111987260 0.589444650 0.211576690 0.333784490 0.177795870 0.541216920 0.083577330 0.176889810 0.215980420 0.361480070 0.588779260 0.046232680 0.119937850 0.598179870 0.753234650 0.333659600 0.176912000 0.041120690 0.083858700 0.178552920 0.714607810 0.851560110 0.594481170 0.524464030 0.614692540 0.589513390 0.210067680 0.833701590 0.178083830 0.541528990 0.583864790 0.176968590 0.215854720 0.862234970 0.589338270 0.044093560 0.593027800 0.595179250 0.742463420 0.833827470 0.176937310 0.041071900 0.583711190 0.178346650 0.714772180 0.012199040 0.593534010 0.151394630 0.932914950 0.174747650 0.601682940 0.182559150 0.173328360 0.155878310 0.261897310 0.593529610 0.106380460 0.037095450 0.625081120 0.728552310 0.932716780 0.173435710 0.101302300 0.183226390 0.175001550 0.654654920 0.944386720 0.621259310 0.523463240 0.513379890 0.593770640 0.150924570 0.432862640 0.174439500 0.601442050 0.682763670 0.173420500 0.155659970 0.762518300 0.593533390 0.104836810 0.432669030 0.173380850 0.101226270 0.683023320 0.174934080 0.654719600 0.453709800 0.727997000 0.641029180 0.460752600 0.685981760 0.638652110 0.802906290 0.674367940 0.721491450 0.362522610 0.679653490 0.388873240 0.555877310 0.680584720 0.876463980 0.134265840 0.668206720 0.553053400 0.432233960 0.790095910 0.661211470 0.569508080 0.761735240 0.530544110 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) 0.84832060 0.30706616 0.06294189 0.84874708 0.38512178 0.44465117 0.09820818 0.30698682 0.19309229 0.09850557 0.38313379 0.31785943 0.85605232 0.54140707 0.43627427 0.10328210 0.53729189 0.30703972 0.84837112 0.45830751 0.06556732 0.84473255 0.22922956 0.44216927 0.09910703 0.45827328 0.19284565 0.09465298 0.22853797 0.31395578 0.34073452 0.65850524 0.52468437 0.84850072 0.30763685 0.56436299 0.84911849 0.38360211 0.93903450 0.09843052 0.30808175 0.69385578 0.09943047 0.38617645 0.81225695 0.84935900 0.53683702 0.95022151 0.09838890 0.54045100 0.82381507 0.85014422 0.46400734 0.56189378 0.84473679 0.22846617 0.94278069 0.09931635 0.46445159 0.69216685 0.09478354 0.22938379 0.81486531 0.34818699 0.30705070 0.06301784 0.34899359 0.38471744 0.44412967 0.59830091 0.30707756 0.19296390 0.59915017 0.38325318 0.31769594 0.35354376 0.53945264 0.43389794 0.60585329 0.53851717 0.30870605 0.35052189 0.45820810 0.06656658 0.34472099 0.22902603 0.44207364 0.60033582 0.45903123 0.19507220 0.59473376 0.22860753 0.31387025 0.34821018 0.30738292 0.56432388 0.34942748 0.38362424 0.93937369 0.59835853 0.30781190 0.69351957 0.59926218 0.38571885 0.81223587 0.34977812 0.53665015 0.95136410 0.59806476 0.54005608 0.82245695 0.34991011 0.46317659 0.56267063 0.34468255 0.22845680 0.94287216 0.60015098 0.46407129 0.69222080 0.59467780 0.22922645 0.81487358 0.60075186 0.65997439 0.74139216 0.35460902 0.59296603 0.52089562 0.11198726 0.58944465 0.21157669 0.33378449 0.17779587 0.54121692 0.08357733 0.17688981 0.21598042 0.36148007 0.58877926 0.04623268 0.11993785 0.59817987 0.75323465 0.33365960 0.17691200 0.04112069 0.08385870 0.17855292 0.71460781 0.85156011 0.59448117 0.52446403 0.61469254 0.58951339 0.21006768 0.83370159 0.17808383 0.54152899 0.58386479 0.17696859 0.21585472 0.86223497 0.58933827 0.04409356 0.59302780 0.59517925 0.74246342 0.83382747 0.17693731 0.04107190 0.58371119 0.17834665 0.71477218 0.01219904 0.59353401 0.15139463 0.93291495 0.17474765 0.60168294 0.18255915 0.17332836 0.15587831 0.26189731 0.59352961 0.10638046 0.03709545 0.62508112 0.72855231 0.93271678 0.17343571 0.10130230 0.18322639 0.17500155 0.65465492 0.94438672 0.62125931 0.52346324 0.51337989 0.59377064 0.15092457 0.43286264 0.17443950 0.60144205 0.68276367 0.17342050 0.15565997 0.76251830 0.59353339 0.10483681 0.43266903 0.17338085 0.10122627 0.68302332 0.17493408 0.65471960 0.45370980 0.72799700 0.64102918 0.46075260 0.68598176 0.63865211 0.80290629 0.67436794 0.72149145 0.36252261 0.67965349 0.38887324 0.55587731 0.68058472 0.87646398 0.13426584 0.66820672 0.55305340 0.43223396 0.79009591 0.66121147 0.56950808 0.76173524 0.53054411 position of ions in cartesian coordinates (Angst): 6.50076559 7.77681898 0.68211763 6.50403375 9.75367122 4.81880034 0.75257910 7.77480960 2.09259135 0.75485803 9.70332299 3.44472529 6.56001453 13.71178374 4.72801770 0.79146106 13.60756186 3.32746928 6.50115273 11.60718766 0.71057009 6.47327000 5.80551368 4.79190334 0.75946708 11.60632074 2.08991845 0.72533525 5.78799834 3.40242042 2.61108270 16.67743541 5.68614094 6.50214587 7.79127239 6.11614846 6.50687990 9.71518376 10.17656103 0.75428292 7.80254002 7.51949549 0.76194563 9.78038201 8.80263975 6.50872295 13.59604174 10.29779756 0.75396398 13.68757012 8.92789811 6.51474017 11.75154269 6.08938899 6.47330250 5.78617991 10.21715946 0.76107112 11.76279386 7.50119212 0.72633575 5.80941974 8.83090723 2.66819172 7.77642744 0.68294072 2.67437278 9.74343083 4.81314871 4.58483970 7.77710770 2.09119995 4.59134767 9.70634669 3.44295350 2.70924119 13.66228545 4.70226479 4.64271435 13.63859355 3.34552773 2.68608430 11.60466998 0.72139933 2.64163142 5.80035904 4.79086698 4.60043342 11.62551674 2.11404815 4.55750428 5.78976003 3.40149351 2.66836943 7.78484131 6.11572461 2.67769772 9.71574423 10.18023692 4.58528125 7.79570574 7.51585190 4.59220601 9.76879274 8.80241130 2.68038471 13.59130903 10.31018011 4.58303006 13.67756829 8.91317981 2.68139616 11.73050295 6.09780791 2.64133685 5.78594261 10.21815074 4.59901697 11.75316230 7.50177679 4.55707545 5.80543492 8.83099685 4.60362158 16.71464340 8.03465960 2.71740438 15.01757627 5.64508127 0.85816957 14.92839309 2.29291160 2.55782393 4.50289376 5.86530848 0.64046144 4.47994671 2.34063597 2.77005792 14.91154129 0.50103557 0.91909574 15.14962302 8.16299974 2.55686688 4.48050869 0.44563561 0.64261760 4.52206696 7.74439064 6.52559028 15.05594901 5.68375305 4.71045040 14.93013402 2.27655807 6.38873865 4.51018670 5.86869046 4.47421427 4.48194190 2.33927372 6.60739280 14.92569889 0.47785337 4.54443133 15.07362872 8.04626912 6.38970329 4.48114970 0.44510686 4.47303722 4.51684293 7.74617196 0.09348246 15.03196104 1.64070297 7.14902055 4.42569393 6.52059446 1.39896902 4.38974871 1.68929377 2.00694528 15.03184961 1.15287270 0.28426614 15.83092946 7.89551081 7.14750196 4.39246748 1.09783936 1.40408215 4.43212426 7.09466558 7.23692987 15.73413754 5.67290723 3.93408144 15.03795398 1.63560881 3.31706970 4.41788966 6.51798387 5.23208628 4.39208227 1.68692757 5.84325398 15.03194534 1.13614377 3.31558604 4.39107808 1.09701541 5.23407600 4.43041550 7.09536653 3.47682357 18.43739762 6.94699989 3.53079325 17.37331125 6.92123897 6.15275119 17.07917732 7.81899043 2.77804701 17.21304022 4.21432041 4.25974341 17.23662474 9.49846803 1.02889256 16.92313703 5.99358349 3.31225206 20.01012704 7.16572062 4.36419737 19.29185904 5.74964446 -------------------------------------------------------------------------------------------------------- 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 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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 2362 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) : 0.2097312E+04 (-0.1160016E+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 = 22386.06587536 -Hartree energ DENC = -36568.94266452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69129006 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00864215 eigenvalues EBANDS = -529.59804577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.31245017 eV energy without entropy = 2097.30380802 energy(sigma->0) = 2097.30956945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2235034E+04 (-0.2145693E+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 = 22386.06587536 -Hartree energ DENC = -36568.94266452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69129006 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00961859 eigenvalues EBANDS = -2764.61355146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.72131626 eV energy without entropy = -137.71169767 energy(sigma->0) = -137.71811007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3269285E+03 (-0.3227799E+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 = 22386.06587536 -Hartree energ DENC = -36568.94266452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69129006 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03246919 eigenvalues EBANDS = -3091.51920740 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.64982281 eV energy without entropy = -464.61735362 energy(sigma->0) = -464.63899975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1281836E+02 (-0.1276410E+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 = 22386.06587536 -Hartree energ DENC = -36568.94266452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69129006 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03162642 eigenvalues EBANDS = -3104.33841388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.46818652 eV energy without entropy = -477.43656010 energy(sigma->0) = -477.45764438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4994095E+00 (-0.4991621E+00) number of electron 325.9999848 magnetization augmentation part 12.3269396 magnetization Broyden mixing: rms(total) = 0.43186E+01 rms(broyden)= 0.43156E+01 rms(prec ) = 0.45193E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -36568.94266452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69129006 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03170906 eigenvalues EBANDS = -3104.83774071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.96759599 eV energy without entropy = -477.93588693 energy(sigma->0) = -477.95702630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2736988E+02 (-0.1472929E+02) number of electron 325.9999879 magnetization augmentation part 7.8986022 magnetization Broyden mixing: rms(total) = 0.40745E+01 rms(broyden)= 0.40724E+01 rms(prec ) = 0.44689E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5432 0.5432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -36957.97630075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.76037707 PAW double counting = 19949.03071782 -19280.52180064 entropy T*S EENTRO = 0.02189430 eigenvalues EBANDS = -2708.86035596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.59771861 eV energy without entropy = -450.61961290 energy(sigma->0) = -450.60501671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.3779701E+01 (-0.1353843E+02) number of electron 325.9999870 magnetization augmentation part 9.6034475 magnetization Broyden mixing: rms(total) = 0.21624E+01 rms(broyden)= 0.21596E+01 rms(prec ) = 0.22985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7640 1.1610 0.3669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -36994.20195023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.27846281 PAW double counting = 23572.32056779 -22901.86719854 entropy T*S EENTRO = -0.02095261 eigenvalues EBANDS = -2676.83409806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.37741927 eV energy without entropy = -454.35646666 energy(sigma->0) = -454.37043507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.6525432E+01 (-0.9491396E+00) number of electron 325.9999873 magnetization augmentation part 9.6747017 magnetization Broyden mixing: rms(total) = 0.13585E+01 rms(broyden)= 0.13584E+01 rms(prec ) = 0.14923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 0.4116 0.9491 2.0199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37042.76137760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.12046903 PAW double counting = 29086.68332798 -28417.14890387 entropy T*S EENTRO = -0.01291781 eigenvalues EBANDS = -2625.68033497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.85198768 eV energy without entropy = -447.83906987 energy(sigma->0) = -447.84768175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1640162E+01 (-0.1947810E+01) number of electron 325.9999907 magnetization augmentation part 8.8176721 magnetization Broyden mixing: rms(total) = 0.12201E+01 rms(broyden)= 0.12113E+01 rms(prec ) = 0.12786E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8987 1.9961 0.9654 0.3954 0.2378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37070.02859819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59434782 PAW double counting = 34992.22283928 -34324.04763823 entropy T*S EENTRO = 0.02871292 eigenvalues EBANDS = -2601.92923854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21182537 eV energy without entropy = -446.24053829 energy(sigma->0) = -446.22139634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.7962239E+00 (-0.4172178E+00) number of electron 325.9999896 magnetization augmentation part 8.8114884 magnetization Broyden mixing: rms(total) = 0.11151E+01 rms(broyden)= 0.11144E+01 rms(prec ) = 0.11734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8397 1.9518 0.9629 0.4090 0.4373 0.4373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37071.42037131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58641910 PAW double counting = 35083.63723718 -34415.18762702 entropy T*S EENTRO = 0.02484686 eigenvalues EBANDS = -2600.00385587 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41560150 eV energy without entropy = -445.44044836 energy(sigma->0) = -445.42388378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.5798036E+00 (-0.5568108E-01) number of electron 325.9999904 magnetization augmentation part 8.8496906 magnetization Broyden mixing: rms(total) = 0.10020E+01 rms(broyden)= 0.10014E+01 rms(prec ) = 0.10616E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8588 1.7707 0.8751 0.8751 0.9300 0.4165 0.2851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37070.76416996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.44039407 PAW double counting = 34800.49628169 -34131.79597558 entropy T*S EENTRO = 0.00581715 eigenvalues EBANDS = -2600.16589485 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83579793 eV energy without entropy = -444.84161507 energy(sigma->0) = -444.83773697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.6215899E+00 (-0.6705342E+00) number of electron 325.9999870 magnetization augmentation part 9.6155560 magnetization Broyden mixing: rms(total) = 0.91105E+00 rms(broyden)= 0.89869E+00 rms(prec ) = 0.10276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 2.0834 1.0275 1.0275 0.7123 0.7123 0.4063 0.2835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37073.38227128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.73782803 PAW double counting = 33847.45732776 -33178.15123612 entropy T*S EENTRO = 0.00715642 eigenvalues EBANDS = -2596.83076236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21420798 eV energy without entropy = -444.22136440 energy(sigma->0) = -444.21659345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.8850297E-01 (-0.4871413E+00) number of electron 325.9999900 magnetization augmentation part 8.9112452 magnetization Broyden mixing: rms(total) = 0.66936E+00 rms(broyden)= 0.65836E+00 rms(prec ) = 0.71398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9156 2.2366 1.5117 1.0355 0.7884 0.5382 0.5382 0.4044 0.2716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37071.67123920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98985609 PAW double counting = 34679.75826253 -34010.49782272 entropy T*S EENTRO = 0.01756193 eigenvalues EBANDS = -2599.67007319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12570500 eV energy without entropy = -444.14326693 energy(sigma->0) = -444.13155898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3521863E+00 (-0.2268495E+00) number of electron 325.9999884 magnetization augmentation part 9.2862995 magnetization Broyden mixing: rms(total) = 0.32422E+00 rms(broyden)= 0.31941E+00 rms(prec ) = 0.35509E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8950 2.2734 1.5409 0.8933 0.8933 0.6064 0.6064 0.5800 0.3926 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37074.60770388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99669315 PAW double counting = 34502.24185628 -33832.75260338 entropy T*S EENTRO = -0.05278462 eigenvalues EBANDS = -2596.54672582 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77351871 eV energy without entropy = -443.72073410 energy(sigma->0) = -443.75592384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2713588E-02 (-0.1289739E-01) number of electron 325.9999889 magnetization augmentation part 9.1814820 magnetization Broyden mixing: rms(total) = 0.11715E+00 rms(broyden)= 0.11601E+00 rms(prec ) = 0.12005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 2.2385 1.5720 1.5720 0.6975 0.6975 0.7924 0.7924 0.5531 0.3963 0.2687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37072.46641725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02446368 PAW double counting = 34580.36063943 -33910.85185378 entropy T*S EENTRO = -0.03097377 eigenvalues EBANDS = -2598.75441300 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77080513 eV energy without entropy = -443.73983136 energy(sigma->0) = -443.76048054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4435902E-01 (-0.1569927E-01) number of electron 325.9999882 magnetization augmentation part 9.3255642 magnetization Broyden mixing: rms(total) = 0.36385E+00 rms(broyden)= 0.36256E+00 rms(prec ) = 0.40256E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0027 2.4800 1.4126 1.4126 1.4075 0.9535 0.9535 0.6279 0.6279 0.4940 0.3925 0.2682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37074.47738408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04536088 PAW double counting = 34668.31980960 -33998.83013773 entropy T*S EENTRO = -0.05717109 eigenvalues EBANDS = -2596.76339130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.81516415 eV energy without entropy = -443.75799306 energy(sigma->0) = -443.79610712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2352 total energy-change (2. order) : 0.4459445E-01 (-0.3733818E-01) number of electron 325.9999894 magnetization augmentation part 9.0992447 magnetization Broyden mixing: rms(total) = 0.17744E+00 rms(broyden)= 0.17092E+00 rms(prec ) = 0.18724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9504 2.4957 1.3665 1.3665 1.3472 0.9877 0.9877 0.6368 0.6368 0.5826 0.3974 0.2677 0.3323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37073.33787428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19718008 PAW double counting = 34803.99021879 -34134.52223022 entropy T*S EENTRO = 0.00062449 eigenvalues EBANDS = -2598.04623812 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77056970 eV energy without entropy = -443.77119419 energy(sigma->0) = -443.77077786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9767646E-02 (-0.1480285E-02) number of electron 325.9999890 magnetization augmentation part 9.1341144 magnetization Broyden mixing: rms(total) = 0.79109E-01 rms(broyden)= 0.78929E-01 rms(prec ) = 0.88671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9643 2.5382 1.7366 1.7366 1.0796 1.0124 1.0124 0.6177 0.6177 0.5913 0.2681 0.3932 0.4662 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37073.74945115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19142515 PAW double counting = 34792.69321592 -34123.21195084 entropy T*S EENTRO = -0.01965707 eigenvalues EBANDS = -2597.63166893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.78033735 eV energy without entropy = -443.76068028 energy(sigma->0) = -443.77378499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.2937381E-02 (-0.3421664E-03) number of electron 325.9999891 magnetization augmentation part 9.1328782 magnetization Broyden mixing: rms(total) = 0.86881E-01 rms(broyden)= 0.86838E-01 rms(prec ) = 0.94905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 2.5955 2.0430 2.0430 0.9414 0.9414 0.9686 0.9686 0.6105 0.6105 0.7676 0.5025 0.2680 0.3946 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37074.73648052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23062364 PAW double counting = 34826.23958542 -34156.76921050 entropy T*S EENTRO = -0.01365410 eigenvalues EBANDS = -2596.68188823 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.78327473 eV energy without entropy = -443.76962062 energy(sigma->0) = -443.77872336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.1587490E-04 (-0.2409311E-03) number of electron 325.9999889 magnetization augmentation part 9.1644156 magnetization Broyden mixing: rms(total) = 0.12497E-01 rms(broyden)= 0.87272E-02 rms(prec ) = 0.10790E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0152 2.6336 2.6336 1.4316 1.1492 1.1492 1.2244 0.6133 0.6133 0.8511 0.7209 0.7209 0.2680 0.4608 0.3917 0.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37075.67932901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25682722 PAW double counting = 34841.26302261 -34171.79268350 entropy T*S EENTRO = -0.03148179 eigenvalues EBANDS = -2595.74736395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.78325885 eV energy without entropy = -443.75177707 energy(sigma->0) = -443.77276492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.7418033E-02 (-0.1601186E-03) number of electron 325.9999888 magnetization augmentation part 9.1818041 magnetization Broyden mixing: rms(total) = 0.44624E-01 rms(broyden)= 0.44152E-01 rms(prec ) = 0.48378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 2.7947 2.5475 1.2523 1.2523 1.3358 1.3358 0.6171 0.6171 0.6608 0.6608 0.7996 0.6457 0.5226 0.2680 0.3962 0.3766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37075.84478198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25091489 PAW double counting = 34833.32361794 -34163.85122916 entropy T*S EENTRO = -0.03920924 eigenvalues EBANDS = -2595.57773889 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79067689 eV energy without entropy = -443.75146765 energy(sigma->0) = -443.77760714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4604704E-03 (-0.8287699E-04) number of electron 325.9999890 magnetization augmentation part 9.1636952 magnetization Broyden mixing: rms(total) = 0.91751E-02 rms(broyden)= 0.81606E-02 rms(prec ) = 0.92711E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 3.1236 2.5096 1.8863 1.5296 1.5296 0.8396 0.8396 0.9080 0.8602 0.8602 0.6161 0.6161 0.6427 0.2680 0.4894 0.3952 0.3773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37075.72694340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25565499 PAW double counting = 34837.72686543 -34168.25939175 entropy T*S EENTRO = -0.03014004 eigenvalues EBANDS = -2595.70401121 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79021641 eV energy without entropy = -443.76007637 energy(sigma->0) = -443.78016973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3333417E-02 (-0.8424095E-04) number of electron 325.9999889 magnetization augmentation part 9.1742955 magnetization Broyden mixing: rms(total) = 0.18000E-01 rms(broyden)= 0.17916E-01 rms(prec ) = 0.20105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1189 3.7276 2.6746 1.9501 1.5594 1.1862 1.1862 1.0943 0.9082 0.9082 0.7779 0.7779 0.6161 0.6161 0.6257 0.2680 0.4902 0.3954 0.3776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.03672513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26005234 PAW double counting = 34833.04945371 -34163.58369632 entropy T*S EENTRO = -0.03350364 eigenvalues EBANDS = -2595.39688036 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79354983 eV energy without entropy = -443.76004619 energy(sigma->0) = -443.78238195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.8446696E-03 (-0.2473835E-04) number of electron 325.9999890 magnetization augmentation part 9.1668240 magnetization Broyden mixing: rms(total) = 0.49184E-02 rms(broyden)= 0.45187E-02 rms(prec ) = 0.49652E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 4.0509 2.5380 2.5380 1.5260 1.5260 1.3868 1.0652 0.8456 0.8456 0.8650 0.8650 0.8738 0.6157 0.6157 0.6238 0.2680 0.4914 0.3955 0.3778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.10419592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26456372 PAW double counting = 34831.32182825 -34161.85882533 entropy T*S EENTRO = -0.02978417 eigenvalues EBANDS = -2595.33573061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79439450 eV energy without entropy = -443.76461033 energy(sigma->0) = -443.78446644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.9041268E-03 (-0.1969655E-04) number of electron 325.9999890 magnetization augmentation part 9.1630478 magnetization Broyden mixing: rms(total) = 0.10048E-01 rms(broyden)= 0.99773E-02 rms(prec ) = 0.10843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1505 3.9605 2.5852 2.4895 1.6021 1.6021 1.3099 0.8736 0.8736 0.9536 0.9536 0.9332 0.6154 0.6154 0.7283 0.7283 0.6535 0.2680 0.4905 0.3954 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.11919037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26850416 PAW double counting = 34834.74091959 -34165.27939462 entropy T*S EENTRO = -0.02865887 eigenvalues EBANDS = -2595.32522808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79529863 eV energy without entropy = -443.76663975 energy(sigma->0) = -443.78574567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7191534E-04 (-0.2608494E-05) number of electron 325.9999890 magnetization augmentation part 9.1643751 magnetization Broyden mixing: rms(total) = 0.64382E-02 rms(broyden)= 0.64359E-02 rms(prec ) = 0.69657E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 4.0822 2.7310 2.7310 1.6591 1.6591 1.1915 1.1915 1.0945 1.0945 0.9108 0.8671 0.8671 0.8568 0.8568 0.6157 0.6157 0.6328 0.2680 0.4910 0.3954 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.09983546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26604535 PAW double counting = 34834.27385357 -34164.81199039 entropy T*S EENTRO = -0.02931339 eigenvalues EBANDS = -2595.34187978 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79537054 eV energy without entropy = -443.76605716 energy(sigma->0) = -443.78559941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.2697411E-03 (-0.6327373E-05) number of electron 325.9999889 magnetization augmentation part 9.1670129 magnetization Broyden mixing: rms(total) = 0.15809E-02 rms(broyden)= 0.13543E-02 rms(prec ) = 0.14671E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 5.3940 2.7491 2.7491 1.8629 1.8629 1.2182 1.2182 1.0708 1.0708 0.9212 0.9212 0.8283 0.8283 0.6157 0.6157 0.9362 0.7536 0.6296 0.2680 0.4911 0.3954 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.10411232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26441262 PAW double counting = 34833.01377504 -34163.55035002 entropy T*S EENTRO = -0.03078750 eigenvalues EBANDS = -2595.33632768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79564028 eV energy without entropy = -443.76485279 energy(sigma->0) = -443.78537779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.1786257E-03 (-0.1744122E-05) number of electron 325.9999889 magnetization augmentation part 9.1665301 magnetization Broyden mixing: rms(total) = 0.67462E-03 rms(broyden)= 0.67358E-03 rms(prec ) = 0.74272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2841 5.8888 2.7210 2.7210 1.9093 1.9093 1.3323 1.3323 1.0804 1.0804 0.6157 0.6157 0.9137 0.9137 0.8409 0.8409 0.9821 0.8369 0.8369 0.6318 0.2680 0.4911 0.3954 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.13193963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26563376 PAW double counting = 34834.39854551 -34164.93557207 entropy T*S EENTRO = -0.03044394 eigenvalues EBANDS = -2595.30979209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79581891 eV energy without entropy = -443.76537497 energy(sigma->0) = -443.78567093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4822798E-04 (-0.5494626E-06) number of electron 325.9999889 magnetization augmentation part 9.1678186 magnetization Broyden mixing: rms(total) = 0.26959E-02 rms(broyden)= 0.26763E-02 rms(prec ) = 0.29459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3325 6.7444 3.1528 2.4049 1.7786 1.7786 1.6244 1.6244 1.2105 1.2105 0.6157 0.6157 0.9108 0.9108 0.8358 0.8358 0.8868 0.8868 0.8951 0.8951 0.6311 0.2680 0.4911 0.3954 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.12030771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26383515 PAW double counting = 34833.49381023 -34164.03048279 entropy T*S EENTRO = -0.03095195 eigenvalues EBANDS = -2595.31951963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79586714 eV energy without entropy = -443.76491518 energy(sigma->0) = -443.78554982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.2853726E-04 (-0.5650706E-06) number of electron 325.9999889 magnetization augmentation part 9.1666767 magnetization Broyden mixing: rms(total) = 0.39812E-03 rms(broyden)= 0.31267E-03 rms(prec ) = 0.35449E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3370 6.9894 2.9157 2.3843 2.3843 1.6339 1.6339 1.7367 1.1818 1.1818 0.9203 0.9203 0.6157 0.6157 0.8169 0.8169 0.9993 0.8980 0.8980 0.8594 0.8594 0.6318 0.2680 0.4911 0.3954 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.09985348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26315687 PAW double counting = 34833.28264516 -34163.81943571 entropy T*S EENTRO = -0.03045661 eigenvalues EBANDS = -2595.33970147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79589568 eV energy without entropy = -443.76543907 energy(sigma->0) = -443.78574347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1910943E-04 (-0.1481727E-06) number of electron 325.9999889 magnetization augmentation part 9.1669762 magnetization Broyden mixing: rms(total) = 0.56516E-03 rms(broyden)= 0.56370E-03 rms(prec ) = 0.61070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 7.2807 2.8503 2.6961 2.6961 1.6584 1.6584 1.2819 1.2819 1.3190 1.3190 0.6157 0.6157 0.9247 0.9247 0.8275 0.8275 1.0254 0.9533 0.9533 0.8255 0.8255 0.6312 0.2680 0.4911 0.3954 0.3777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.10944889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26344487 PAW double counting = 34833.45027080 -34163.98702440 entropy T*S EENTRO = -0.03060998 eigenvalues EBANDS = -2595.33029675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79591479 eV energy without entropy = -443.76530481 energy(sigma->0) = -443.78571146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1439505E-04 (-0.9734430E-07) number of electron 325.9999889 magnetization augmentation part 9.1670852 magnetization Broyden mixing: rms(total) = 0.76457E-03 rms(broyden)= 0.76404E-03 rms(prec ) = 0.84386E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3557 7.3458 2.8426 2.6967 2.3989 1.9432 1.4909 1.4909 1.3498 1.3498 1.1342 1.1342 1.1223 0.6157 0.6157 0.9053 0.9053 0.8240 0.8240 0.8847 0.8847 0.8407 0.8407 0.2680 0.6313 0.4911 0.3777 0.3954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.11526095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26368965 PAW double counting = 34833.54183655 -34164.07842678 entropy T*S EENTRO = -0.03063164 eigenvalues EBANDS = -2595.32488557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79592918 eV energy without entropy = -443.76529754 energy(sigma->0) = -443.78571863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5570455E-05 (-0.7747213E-07) number of electron 325.9999889 magnetization augmentation part 9.1670852 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22386.06587536 -Hartree energ DENC = -37076.11094703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26371983 PAW double counting = 34833.60540370 -34164.14200695 entropy T*S EENTRO = -0.03048794 eigenvalues EBANDS = -2595.32936592 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.79593475 eV energy without entropy = -443.76544681 energy(sigma->0) = -443.78577210 -------------------------------------------------------------------------------------------------------- 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 -89.8372 2 -89.8662 3 -89.8371 4 -89.8407 5 -89.9686 6 -89.9798 7 -89.7041 8 -90.1802 9 -89.7139 10 -90.1726 11 -90.3788 12 -89.8111 13 -89.8466 14 -89.8179 15 -89.8895 16 -89.9670 17 -89.9840 18 -89.8181 19 -90.1682 20 -89.8246 21 -90.1767 22 -89.8358 23 -89.8751 24 -89.8369 25 -89.8323 26 -90.0549 27 -89.9750 28 -89.6851 29 -90.1817 30 -89.7000 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----------------------------------------------------------------------------------- 6.50077 7.77682 0.68212 -0.001445 0.001500 0.011634 6.50403 9.75367 4.81880 -0.007494 0.001455 -0.013530 0.75258 7.77481 2.09259 0.000723 -0.001959 -0.013732 0.75486 9.70332 3.44473 -0.003513 -0.006149 0.012756 6.56001 13.71178 4.72802 -0.030066 -0.029038 -0.009174 0.79146 13.60756 3.32747 0.008566 -0.037611 0.071814 6.50115 11.60719 0.71057 0.010087 -0.025235 0.013546 6.47327 5.80551 4.79190 0.002072 0.002317 -0.006792 0.75947 11.60632 2.08992 0.007593 -0.000228 -0.008276 0.72534 5.78800 3.40242 0.001627 -0.001467 0.008743 2.61108 16.67744 5.68614 -0.261963 -0.496092 1.271530 6.50215 7.79127 6.11615 0.006066 -0.002323 0.013581 6.50688 9.71518 10.17656 0.000915 -0.005786 -0.013734 0.75428 7.80254 7.51950 0.003443 -0.014018 -0.014447 0.76195 9.78038 8.80264 -0.003905 -0.028347 0.028060 6.50872 13.59604 10.29780 -0.030672 -0.004524 -0.102994 0.75396 13.68757 8.92790 0.064724 0.637181 -0.312520 6.51474 11.75154 6.08939 -0.007245 0.002623 0.001466 6.47330 5.78618 10.21716 0.005629 -0.000532 -0.014904 0.76107 11.76279 7.50119 -0.012501 0.064343 0.040817 0.72634 5.80942 8.83091 0.003946 -0.006793 0.008069 2.66819 7.77643 0.68294 0.001072 -0.001597 0.009506 2.67437 9.74343 4.81315 -0.000012 0.015786 -0.010979 4.58484 7.77711 2.09120 -0.000335 -0.000553 -0.010590 4.59135 9.70635 3.44295 -0.000344 -0.021661 0.020889 2.70924 13.66229 4.70226 0.052688 0.257590 0.131565 4.64271 13.63859 3.34553 -0.004627 -0.061944 0.042966 2.68608 11.60467 0.72140 -0.002313 -0.011145 0.005854 2.64163 5.80036 4.79087 0.003265 -0.000834 -0.008682 4.60043 11.62552 2.11405 0.007031 -0.037510 -0.042673 4.55750 5.78976 3.40149 0.005612 0.001192 0.008931 2.66837 7.78484 6.11572 0.004813 -0.002463 0.012307 2.67770 9.71574 10.18024 -0.001004 0.001901 -0.005035 4.58528 7.79571 7.51585 0.003922 -0.002488 -0.013319 4.59221 9.76879 8.80241 -0.001309 0.006762 0.012931 2.68038 13.59131 10.31018 -0.059560 -0.005139 -0.095933 4.58303 13.67757 8.91318 -0.043193 0.145217 -0.063107 2.68140 11.73050 6.09781 -0.011264 0.062289 -0.000562 2.64134 5.78594 10.21815 0.002661 -0.001900 -0.011514 4.59902 11.75316 7.50178 -0.001050 0.028765 0.011561 4.55708 5.80543 8.83100 0.002121 -0.004690 0.009251 4.60362 16.71464 8.03466 -0.380259 0.027187 -0.184911 2.71740 15.01758 5.64508 0.167457 0.359159 -0.139461 0.85817 14.92839 2.29291 -0.016579 0.062699 -0.046884 2.55782 4.50289 5.86531 -0.005448 -0.001110 -0.003009 0.64046 4.47995 2.34064 -0.007779 -0.003346 0.001120 2.77006 14.91154 0.50104 0.025264 0.029976 0.063611 0.91910 15.14962 8.16300 0.441367 -0.720153 0.283217 2.55687 4.48051 0.44564 -0.006262 -0.003397 -0.002830 0.64262 4.52207 7.74439 -0.005710 -0.006185 -0.000282 6.52559 15.05595 5.68375 0.034552 0.055906 0.006450 4.71045 14.93013 2.27656 -0.036898 0.059563 -0.019313 6.38874 4.51019 5.86869 -0.006694 -0.002011 -0.003362 4.47421 4.48194 2.33927 -0.008063 -0.000596 0.003879 6.60739 14.92570 0.47785 -0.051185 0.049027 0.109142 4.54443 15.07363 8.04627 0.031572 -0.221083 0.063140 6.38970 4.48115 0.44511 -0.006992 -0.001628 -0.003322 4.47304 4.51684 7.74617 -0.006099 -0.004840 0.001333 0.09348 15.03196 1.64070 0.005102 -0.005051 0.001197 7.14902 4.42569 6.52059 0.009710 -0.004992 0.004366 1.39897 4.38975 1.68929 0.009440 -0.004853 -0.007120 2.00695 15.03185 1.15287 0.011433 -0.001216 -0.020689 0.28427 15.83093 7.89551 -0.426439 0.048859 0.104973 7.14750 4.39247 1.09784 0.009027 -0.005595 0.003001 1.40408 4.43212 7.09467 0.007382 -0.006935 -0.005444 7.23693 15.73414 5.67291 -0.045171 -0.006092 -0.064521 3.93408 15.03795 1.63561 0.017380 -0.004740 0.033955 3.31707 4.41789 6.51798 0.010720 -0.004326 0.003422 5.23209 4.39208 1.68693 0.009070 -0.003422 -0.004308 5.84325 15.03195 1.13614 0.036397 0.028921 -0.032041 3.31559 4.39108 1.09702 0.007592 -0.003768 0.004206 5.23408 4.43042 7.09537 0.009309 -0.007709 -0.005936 3.47682 18.43740 6.94700 -0.030277 -0.303614 0.097520 3.53079 17.37331 6.92124 -0.359164 -1.294823 -0.066242 6.15275 17.07918 7.81899 0.128984 0.021223 -0.008954 2.77805 17.21304 4.21432 0.239652 0.175045 -0.534385 4.25974 17.23662 9.49847 0.096743 0.042659 0.295299 1.02889 16.92314 5.99358 -0.093896 0.036173 -0.219002 3.31225 20.01013 7.16572 0.506197 -0.201307 -0.677820 4.36420 19.29186 5.74964 -0.036192 1.409503 -0.005276 ----------------------------------------------------------------------------------- total drift: -0.019586 -0.001822 0.053666 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.7959347506 eV energy without entropy= -443.7654468092 energy(sigma->0) = -443.78577210 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.923 0.167 1.794 6 0.710 0.928 0.153 1.791 7 0.726 0.940 0.059 1.726 8 0.706 0.915 0.149 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.627 0.941 0.470 2.038 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.923 0.060 1.707 16 0.712 0.926 0.154 1.792 17 0.704 0.909 0.164 1.776 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.773 20 0.727 0.917 0.055 1.698 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.704 0.914 0.167 1.785 27 0.711 0.923 0.153 1.786 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.723 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 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.924 0.154 1.789 37 0.703 0.912 0.169 1.785 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.629 0.957 0.488 2.073 43 1.237 2.960 0.005 4.202 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.238 2.955 0.009 4.201 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.937 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.235 2.973 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.151 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.134 0.004 0.000 0.139 74 0.964 2.254 0.008 3.226 75 1.472 3.755 0.005 5.232 76 1.475 3.755 0.006 5.236 77 1.474 3.754 0.006 5.233 78 1.471 3.756 0.005 5.232 79 1.498 3.567 0.001 5.066 80 1.499 3.567 0.001 5.068 -------------------------------------------------- tot 61.81 110.37 5.01 177.19 total amount of memory used by VASP MPI-rank0 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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): 819.607 User time (sec): 817.627 System time (sec): 1.980 Elapsed time (sec): 819.709 Maximum memory used (kb): 1594856. Average memory used (kb): N/A Minor page faults: 192279 Major page faults: 0 Voluntary context switches: 9165