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 12:05:26 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 0.307 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 2.35 4 2.36 18 2.37 3 0.099 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 2 2.36 3 2.36 23 2.36 5 0.857 0.542 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.333 0.657 0.522- 76 1.59 78 1.63 43 1.64 74 1.72 12 0.849 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 2.37 16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36 17 0.099 0.541 0.825- 48 1.64 16 2.34 36 2.36 20 2.41 18 0.851 0.464 0.562- 2 2.37 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 2.37 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.307 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 0.353 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38 27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.352 0.459 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.540 0.824- 56 1.66 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.605 0.660 0.742- 75 1.60 77 1.60 56 1.63 74 1.75 43 0.351 0.593 0.522- 11 1.64 26 1.67 44 0.112 0.590 0.211- 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 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.125 0.600 0.764- 63 1.01 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.856 0.594 0.529- 66 0.98 5 1.66 52 0.615 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.592 0.596 0.742- 42 1.63 37 1.66 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.051 0.626 0.719- 48 1.01 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.946 0.621 0.526- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.440 0.748 0.650- 79 0.97 74 0.469 0.686 0.628- 11 1.72 42 1.75 75 0.803 0.677 0.720- 42 1.60 76 0.341 0.679 0.385- 11 1.59 77 0.549 0.681 0.876- 42 1.60 78 0.131 0.668 0.565- 11 1.63 79 0.429 0.786 0.668- 73 0.97 80 0.572 0.726 0.514- 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) 0.848649250 0.307332720 0.062998270 0.849189240 0.385192520 0.444551360 0.098555730 0.307165900 0.192702480 0.098751800 0.383289460 0.317712800 0.857255620 0.541621170 0.436497640 0.102949880 0.537370810 0.306777310 0.847670350 0.458638920 0.066123520 0.845044200 0.229475680 0.442014200 0.099227450 0.458400770 0.192259620 0.094923830 0.228731500 0.314049440 0.332574120 0.657466270 0.522465540 0.848969560 0.307828970 0.564724780 0.849233410 0.383956070 0.939107020 0.098753530 0.308514790 0.693981950 0.099779190 0.386748910 0.812527360 0.849545110 0.537041850 0.949310160 0.099150070 0.540691650 0.824970380 0.850568800 0.464055210 0.561759500 0.845084560 0.228697800 0.942538110 0.099629770 0.464767070 0.691090270 0.095169390 0.229691430 0.815032070 0.348618900 0.307328710 0.063090200 0.349367160 0.384747460 0.443846000 0.598698190 0.307440830 0.192657920 0.599649940 0.383589200 0.317830830 0.352691110 0.539121850 0.432973570 0.606438160 0.539358130 0.310010950 0.351741410 0.458512530 0.067467820 0.344970410 0.229214700 0.441842640 0.600761700 0.459663320 0.196237350 0.595051240 0.228946590 0.314085450 0.348415800 0.307546740 0.564683010 0.349985900 0.384018200 0.939529780 0.598684320 0.308070870 0.693285450 0.599541510 0.386046790 0.812198360 0.350562330 0.536791140 0.950836420 0.598345930 0.540040440 0.823563370 0.350395910 0.463144100 0.562752600 0.345081610 0.228696470 0.942658470 0.600638620 0.464429760 0.691408520 0.595021270 0.229450380 0.814969750 0.604835960 0.659937460 0.742257400 0.350898340 0.592898960 0.521542950 0.112212320 0.589650060 0.210995400 0.334046960 0.177896600 0.540960350 0.083796500 0.177056020 0.215944130 0.362484100 0.589045050 0.046346380 0.125211940 0.599548230 0.763703100 0.333934880 0.177151970 0.041111750 0.084138290 0.178942100 0.714367480 0.856115450 0.593815570 0.529157130 0.614771770 0.590289480 0.210448940 0.833896720 0.178232130 0.541324050 0.584138850 0.177304420 0.215859340 0.862398880 0.589641870 0.043940240 0.591771630 0.595665080 0.742376010 0.834055190 0.177170580 0.041030050 0.583952720 0.178596750 0.714601590 0.012472470 0.593662840 0.150667740 0.933145700 0.174930050 0.601479100 0.182835580 0.173523270 0.155848460 0.262381710 0.593618460 0.106202380 0.050625740 0.626430080 0.719487410 0.933024080 0.173655640 0.101212060 0.183596210 0.175330990 0.654487080 0.946401280 0.621151290 0.525576570 0.513813520 0.594129750 0.150715990 0.433137940 0.174540340 0.601190260 0.683103200 0.173742810 0.155693990 0.762902930 0.593666260 0.104758510 0.432995660 0.173661720 0.101207240 0.683326810 0.175168480 0.654577330 0.440373000 0.748422650 0.649755440 0.469301930 0.686316680 0.628323710 0.803117810 0.677038360 0.720340340 0.340582490 0.679024360 0.384891850 0.549327520 0.680879450 0.876073510 0.130748190 0.667685930 0.564895230 0.428764340 0.785692490 0.667683430 0.572067760 0.726482400 0.514095140 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) 0.84864925 0.30733272 0.06299827 0.84918924 0.38519252 0.44455136 0.09855573 0.30716590 0.19270248 0.09875180 0.38328946 0.31771280 0.85725562 0.54162117 0.43649764 0.10294988 0.53737081 0.30677731 0.84767035 0.45863892 0.06612352 0.84504420 0.22947568 0.44201420 0.09922745 0.45840077 0.19225962 0.09492383 0.22873150 0.31404944 0.33257412 0.65746627 0.52246554 0.84896956 0.30782897 0.56472478 0.84923341 0.38395607 0.93910702 0.09875353 0.30851479 0.69398195 0.09977919 0.38674891 0.81252736 0.84954511 0.53704185 0.94931016 0.09915007 0.54069165 0.82497038 0.85056880 0.46405521 0.56175950 0.84508456 0.22869780 0.94253811 0.09962977 0.46476707 0.69109027 0.09516939 0.22969143 0.81503207 0.34861890 0.30732871 0.06309020 0.34936716 0.38474746 0.44384600 0.59869819 0.30744083 0.19265792 0.59964994 0.38358920 0.31783083 0.35269111 0.53912185 0.43297357 0.60643816 0.53935813 0.31001095 0.35174141 0.45851253 0.06746782 0.34497041 0.22921470 0.44184264 0.60076170 0.45966332 0.19623735 0.59505124 0.22894659 0.31408545 0.34841580 0.30754674 0.56468301 0.34998590 0.38401820 0.93952978 0.59868432 0.30807087 0.69328545 0.59954151 0.38604679 0.81219836 0.35056233 0.53679114 0.95083642 0.59834593 0.54004044 0.82356337 0.35039591 0.46314410 0.56275260 0.34508161 0.22869647 0.94265847 0.60063862 0.46442976 0.69140852 0.59502127 0.22945038 0.81496975 0.60483596 0.65993746 0.74225740 0.35089834 0.59289896 0.52154295 0.11221232 0.58965006 0.21099540 0.33404696 0.17789660 0.54096035 0.08379650 0.17705602 0.21594413 0.36248410 0.58904505 0.04634638 0.12521194 0.59954823 0.76370310 0.33393488 0.17715197 0.04111175 0.08413829 0.17894210 0.71436748 0.85611545 0.59381557 0.52915713 0.61477177 0.59028948 0.21044894 0.83389672 0.17823213 0.54132405 0.58413885 0.17730442 0.21585934 0.86239888 0.58964187 0.04394024 0.59177163 0.59566508 0.74237601 0.83405519 0.17717058 0.04103005 0.58395272 0.17859675 0.71460159 0.01247247 0.59366284 0.15066774 0.93314570 0.17493005 0.60147910 0.18283558 0.17352327 0.15584846 0.26238171 0.59361846 0.10620238 0.05062574 0.62643008 0.71948741 0.93302408 0.17365564 0.10121206 0.18359621 0.17533099 0.65448708 0.94640128 0.62115129 0.52557657 0.51381352 0.59412975 0.15071599 0.43313794 0.17454034 0.60119026 0.68310320 0.17374281 0.15569399 0.76290293 0.59366626 0.10475851 0.43299566 0.17366172 0.10120724 0.68332681 0.17516848 0.65457733 0.44037300 0.74842265 0.64975544 0.46930193 0.68631668 0.62832371 0.80311781 0.67703836 0.72034034 0.34058249 0.67902436 0.38489185 0.54932752 0.68087945 0.87607351 0.13074819 0.66768593 0.56489523 0.42876434 0.78569249 0.66768343 0.57206776 0.72648240 0.51409514 position of ions in cartesian coordinates (Angst): 6.50328407 7.78356993 0.68272863 6.50742207 9.75546280 4.81771867 0.75524241 7.77934502 2.08836688 0.75674492 9.70726552 3.44313622 6.56923554 13.71720608 4.73043841 0.78891523 13.60956061 3.32462547 6.49578266 11.61558102 0.71659778 6.47565821 5.81174697 4.79022281 0.76038987 11.60954958 2.08356749 0.72741080 5.79289972 3.40343543 2.54854874 16.65112225 5.66209490 6.50573864 7.79613806 6.12006927 6.50776054 9.72414822 10.17734694 0.75675818 7.81350727 7.52086283 0.76461791 9.79488024 8.80557026 6.51014913 13.60122930 10.28792102 0.75979690 13.69366487 8.94041850 6.51799377 11.75275506 6.08793376 6.47596749 5.79204622 10.21453056 0.76347289 11.77078377 7.48952494 0.72929255 5.81721109 8.83271445 2.67150149 7.78346838 0.68372490 2.67723548 9.74419112 4.81007450 4.58788410 7.78630795 2.08788397 4.59517746 9.71485680 3.44441534 2.70270725 13.65390780 4.69224715 4.64719626 13.65989187 3.35966927 2.69542960 11.61238004 0.73116631 2.64354275 5.80513734 4.78836357 4.60369698 11.64152517 2.12667518 4.55993716 5.79834713 3.40382568 2.66994512 7.78899025 6.11961660 2.68197695 9.72572174 10.18192850 4.58777781 7.80226447 7.51331468 4.59434655 9.77709821 8.80200480 2.68639419 13.59487977 10.30446150 4.58518470 13.67717219 8.92517037 2.68511890 11.72968011 6.09869624 2.64439489 5.79201254 10.21583493 4.60275381 11.76224099 7.49297390 4.55970749 5.81110621 8.83203907 4.63491845 16.71370810 8.04403643 2.68896907 15.01587764 5.65209655 0.85989423 14.93359535 2.28661201 2.55983526 4.50544487 5.86252796 0.64214096 4.48415617 2.34024268 2.77775191 14.91827275 0.50226777 0.95951162 15.18427838 8.27644906 2.55897638 4.48658622 0.44553872 0.64476013 4.53192341 7.74178612 6.56049830 15.03909189 5.73461340 4.71105755 14.94978943 2.28068988 6.39023396 4.51394257 5.86646947 4.47631442 4.49044720 2.33932379 6.60864886 14.93338793 0.47619181 4.53480518 15.08593295 8.04532184 6.39144833 4.48705754 0.44465332 4.47488809 4.52317701 7.74432323 0.09557778 15.03522382 1.63282547 7.15078881 4.43031343 6.51838539 1.40108733 4.39468504 1.68897028 2.01065728 15.03409984 1.15094280 0.38795011 15.86509349 7.79727213 7.14985683 4.39803747 1.09686141 1.40691612 4.44046772 7.09284665 7.25236765 15.73140180 5.69580994 3.93740439 15.04704887 1.63334837 3.31917935 4.42044356 6.51525516 5.23468813 4.40024515 1.68729625 5.84620144 15.03531043 1.13529521 3.31808904 4.39819145 1.09680917 5.23640168 4.43635196 7.09382472 3.37462234 18.95470172 7.04156864 3.59630762 17.38179350 6.80930741 6.15437209 17.14680891 7.80651555 2.60991768 17.19710675 4.17117305 4.20955172 17.24408913 9.49423641 1.00193645 16.90994740 6.12191648 3.28566401 19.89860514 7.23585893 4.38381245 18.39903856 5.57138270 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2351 Maximum index for augmentation-charges 4210 (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 : 1704 total energy-change (2. order) : 0.2091709E+04 (-0.1160886E+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 = 23073.27069719 -Hartree energ DENC = -37255.59957936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89221025 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00080323 eigenvalues EBANDS = -535.94292317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.70856102 eV energy without entropy = 2091.70775779 energy(sigma->0) = 2091.70829328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231037E+04 (-0.2137413E+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 = 23073.27069719 -Hartree energ DENC = -37255.59957936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89221025 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357256 eigenvalues EBANDS = -2766.98273289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.32847936 eV energy without entropy = -139.33205193 energy(sigma->0) = -139.32967022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3232517E+03 (-0.3184277E+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 = 23073.27069719 -Hartree energ DENC = -37255.59957936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89221025 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03177271 eigenvalues EBANDS = -3090.19909182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.58018357 eV energy without entropy = -462.54841085 energy(sigma->0) = -462.56959266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1311584E+02 (-0.1306679E+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 = 23073.27069719 -Hartree energ DENC = -37255.59957936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89221025 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03090524 eigenvalues EBANDS = -3103.31579429 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.69601857 eV energy without entropy = -475.66511333 energy(sigma->0) = -475.68571682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4463555E+00 (-0.4460662E+00) number of electron 325.9999784 magnetization augmentation part 12.2395125 magnetization Broyden mixing: rms(total) = 0.42879E+01 rms(broyden)= 0.42846E+01 rms(prec ) = 0.44877E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37255.59957936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.89221025 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03091547 eigenvalues EBANDS = -3103.76213958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.14237409 eV energy without entropy = -476.11145862 energy(sigma->0) = -476.13206893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2620810E+02 (-0.1508809E+02) number of electron 325.9999815 magnetization augmentation part 8.6600997 magnetization Broyden mixing: rms(total) = 0.33751E+01 rms(broyden)= 0.33731E+01 rms(prec ) = 0.36182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6771 0.6771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37659.74166575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48189598 PAW double counting = 19881.89214243 -19213.10701842 entropy T*S EENTRO = -0.00513149 eigenvalues EBANDS = -2693.60707198 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.93427784 eV energy without entropy = -449.92914635 energy(sigma->0) = -449.93256734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1241702E+00 (-0.1188889E+02) number of electron 325.9999816 magnetization augmentation part 9.4197759 magnetization Broyden mixing: rms(total) = 0.19076E+01 rms(broyden)= 0.19055E+01 rms(prec ) = 0.20402E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8295 1.1929 0.4662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37679.69580866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.02287585 PAW double counting = 24605.16225559 -23935.28036654 entropy T*S EENTRO = -0.00984055 eigenvalues EBANDS = -2675.41013515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.05844806 eV energy without entropy = -450.04860751 energy(sigma->0) = -450.05516788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4208558E+01 (-0.1104536E+01) number of electron 325.9999822 magnetization augmentation part 9.1506633 magnetization Broyden mixing: rms(total) = 0.11195E+01 rms(broyden)= 0.11169E+01 rms(prec ) = 0.11667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 1.3062 0.9924 0.4553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37725.67910390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.28978963 PAW double counting = 29732.90604218 -29063.51779876 entropy T*S EENTRO = 0.00343132 eigenvalues EBANDS = -2629.00482212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84989026 eV energy without entropy = -445.85332158 energy(sigma->0) = -445.85103403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7713466E+00 (-0.1422734E+01) number of electron 325.9999823 magnetization augmentation part 9.0740169 magnetization Broyden mixing: rms(total) = 0.66125E+00 rms(broyden)= 0.66008E+00 rms(prec ) = 0.68495E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9383 1.7011 0.9482 0.4813 0.6225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37744.01806353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.58922921 PAW double counting = 32407.02634309 -31738.07890208 entropy T*S EENTRO = -0.01702507 eigenvalues EBANDS = -2611.73269664 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.07854362 eV energy without entropy = -445.06151855 energy(sigma->0) = -445.07286860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.3047385E+00 (-0.1857827E+00) number of electron 325.9999822 magnetization augmentation part 9.1868196 magnetization Broyden mixing: rms(total) = 0.36068E+00 rms(broyden)= 0.36059E+00 rms(prec ) = 0.37344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0911 2.1323 1.1094 1.1094 0.6485 0.4560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37756.95167308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27891927 PAW double counting = 34126.50400360 -33457.22783097 entropy T*S EENTRO = -0.02470806 eigenvalues EBANDS = -2600.50508726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.77380510 eV energy without entropy = -444.74909704 energy(sigma->0) = -444.76556908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3328241E-01 (-0.1528149E+00) number of electron 325.9999822 magnetization augmentation part 9.2004853 magnetization Broyden mixing: rms(total) = 0.22768E+00 rms(broyden)= 0.22680E+00 rms(prec ) = 0.24270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0472 2.0296 1.3179 0.4554 0.8757 0.8024 0.8024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37775.98078143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98840934 PAW double counting = 35032.01618562 -34362.59023453 entropy T*S EENTRO = -0.02200624 eigenvalues EBANDS = -2583.37123166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80708751 eV energy without entropy = -444.78508127 energy(sigma->0) = -444.79975209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.7932139E-01 (-0.2673019E-01) number of electron 325.9999822 magnetization augmentation part 9.1819279 magnetization Broyden mixing: rms(total) = 0.88851E-01 rms(broyden)= 0.88744E-01 rms(prec ) = 0.95544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 2.1499 2.1499 0.4561 0.9175 0.9175 0.8256 0.8256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37774.19516908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07117437 PAW double counting = 34889.75401723 -34220.29227010 entropy T*S EENTRO = -0.01960318 eigenvalues EBANDS = -2585.19848675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72776611 eV energy without entropy = -444.70816294 energy(sigma->0) = -444.72123172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5052465E-02 (-0.1448284E-01) number of electron 325.9999822 magnetization augmentation part 9.1517196 magnetization Broyden mixing: rms(total) = 0.74670E-01 rms(broyden)= 0.74070E-01 rms(prec ) = 0.81232E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 2.4161 2.4161 0.9166 0.9166 0.4567 0.8441 0.8441 0.7697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37774.70684673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33691809 PAW double counting = 34814.57459845 -34145.02716892 entropy T*S EENTRO = -0.02524841 eigenvalues EBANDS = -2585.03764245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73281858 eV energy without entropy = -444.70757017 energy(sigma->0) = -444.72440244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1918620E-02 (-0.9793029E-02) number of electron 325.9999821 magnetization augmentation part 9.1902279 magnetization Broyden mixing: rms(total) = 0.59052E-01 rms(broyden)= 0.58588E-01 rms(prec ) = 0.66551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 2.4243 2.4243 0.8598 0.8598 0.9387 0.9387 0.7407 0.4581 0.5578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37775.11176615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35149835 PAW double counting = 34684.75445890 -34015.16231679 entropy T*S EENTRO = -0.01879141 eigenvalues EBANDS = -2584.70039148 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73473720 eV energy without entropy = -444.71594578 energy(sigma->0) = -444.72847339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2837502E-02 (-0.1316977E-02) number of electron 325.9999821 magnetization augmentation part 9.1772013 magnetization Broyden mixing: rms(total) = 0.14662E-01 rms(broyden)= 0.14405E-01 rms(prec ) = 0.18262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1533 2.6051 2.2382 1.3312 0.8898 0.8898 0.9319 0.9319 0.4578 0.7045 0.5533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37774.72938413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39079955 PAW double counting = 34682.28061794 -34012.69543403 entropy T*S EENTRO = -0.02282199 eigenvalues EBANDS = -2585.10824844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73189970 eV energy without entropy = -444.70907771 energy(sigma->0) = -444.72429237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2180237E-02 (-0.4351148E-03) number of electron 325.9999822 magnetization augmentation part 9.1710705 magnetization Broyden mixing: rms(total) = 0.10733E-01 rms(broyden)= 0.10658E-01 rms(prec ) = 0.13632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1960 2.9323 2.2930 1.7694 0.8746 0.8746 0.9857 0.9857 0.4575 0.7637 0.6099 0.6099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37774.79191516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45204892 PAW double counting = 34681.97422585 -34012.38887496 entropy T*S EENTRO = -0.02385786 eigenvalues EBANDS = -2585.10827813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73407993 eV energy without entropy = -444.71022208 energy(sigma->0) = -444.72612731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2093579E-02 (-0.8157215E-04) number of electron 325.9999822 magnetization augmentation part 9.1717745 magnetization Broyden mixing: rms(total) = 0.87613E-02 rms(broyden)= 0.87554E-02 rms(prec ) = 0.10935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2217 2.8680 2.2043 2.2043 1.0710 1.0710 0.9421 0.9421 0.8166 0.8166 0.4576 0.6335 0.6335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37774.22728574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46310649 PAW double counting = 34647.80801120 -33978.21568361 entropy T*S EENTRO = -0.02390162 eigenvalues EBANDS = -2585.69299162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73617351 eV energy without entropy = -444.71227189 energy(sigma->0) = -444.72820631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.1614509E-02 (-0.1253197E-03) number of electron 325.9999821 magnetization augmentation part 9.1754321 magnetization Broyden mixing: rms(total) = 0.61631E-02 rms(broyden)= 0.61302E-02 rms(prec ) = 0.79706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2468 3.2230 2.3264 2.2203 1.1518 1.1518 0.9585 0.9585 0.8030 0.8030 0.4576 0.8560 0.6937 0.6041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37773.70566226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45795978 PAW double counting = 34642.93504269 -33973.34785668 entropy T*S EENTRO = -0.02324302 eigenvalues EBANDS = -2586.20659993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73778802 eV energy without entropy = -444.71454500 energy(sigma->0) = -444.73004035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2436726E-02 (-0.7871132E-04) number of electron 325.9999821 magnetization augmentation part 9.1758246 magnetization Broyden mixing: rms(total) = 0.34556E-02 rms(broyden)= 0.34371E-02 rms(prec ) = 0.42094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2931 3.6853 2.4654 2.4654 1.2241 1.2241 0.9332 0.9332 1.0109 0.8209 0.8209 0.4576 0.7625 0.7106 0.5888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37772.74469176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45134339 PAW double counting = 34634.55127722 -33964.96320261 entropy T*S EENTRO = -0.02361708 eigenvalues EBANDS = -2587.16390530 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74022475 eV energy without entropy = -444.71660766 energy(sigma->0) = -444.73235239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1104553E-02 (-0.4402751E-04) number of electron 325.9999821 magnetization augmentation part 9.1742974 magnetization Broyden mixing: rms(total) = 0.48431E-02 rms(broyden)= 0.48272E-02 rms(prec ) = 0.52663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3399 4.1748 2.5257 2.5257 1.5397 1.2437 1.2437 0.9203 0.9203 0.8627 0.8627 0.4576 0.7792 0.7792 0.6347 0.6277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37772.32440381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45286177 PAW double counting = 34642.04690834 -33972.46014432 entropy T*S EENTRO = -0.02387601 eigenvalues EBANDS = -2587.58524666 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74132930 eV energy without entropy = -444.71745329 energy(sigma->0) = -444.73337063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5917892E-03 (-0.1465575E-04) number of electron 325.9999821 magnetization augmentation part 9.1741169 magnetization Broyden mixing: rms(total) = 0.28619E-02 rms(broyden)= 0.28611E-02 rms(prec ) = 0.31560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 5.6724 2.7573 2.1711 2.1711 1.1493 1.1493 1.0678 1.0678 0.8844 0.8844 0.7894 0.7894 0.4576 0.8002 0.6564 0.6109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37772.02178093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45092759 PAW double counting = 34646.42657582 -33976.83639230 entropy T*S EENTRO = -0.02388071 eigenvalues EBANDS = -2587.88994195 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74192109 eV energy without entropy = -444.71804038 energy(sigma->0) = -444.73396085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.3438244E-03 (-0.9463434E-05) number of electron 325.9999821 magnetization augmentation part 9.1748301 magnetization Broyden mixing: rms(total) = 0.12877E-02 rms(broyden)= 0.12726E-02 rms(prec ) = 0.14528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 6.2047 2.8731 2.2593 2.2593 1.1953 1.1953 1.1576 1.1576 0.9002 0.9002 0.4576 0.8377 0.8377 0.7794 0.7794 0.6694 0.6059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37771.79989720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44952178 PAW double counting = 34646.81298775 -33977.22263382 entropy T*S EENTRO = -0.02372290 eigenvalues EBANDS = -2588.11109193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74226491 eV energy without entropy = -444.71854202 energy(sigma->0) = -444.73435728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.1415796E-03 (-0.2089866E-05) number of electron 325.9999821 magnetization augmentation part 9.1745860 magnetization Broyden mixing: rms(total) = 0.53677E-03 rms(broyden)= 0.53608E-03 rms(prec ) = 0.65053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 6.3783 2.8827 2.2655 2.2655 1.2981 1.2981 1.1670 1.1670 0.8895 0.8895 0.4576 0.9125 0.9125 0.7893 0.7893 0.6086 0.6600 0.8345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37771.69158459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44921623 PAW double counting = 34648.63376158 -33979.04477858 entropy T*S EENTRO = -0.02378189 eigenvalues EBANDS = -2588.21781064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74240649 eV energy without entropy = -444.71862460 energy(sigma->0) = -444.73447920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.7613505E-04 (-0.7746520E-06) number of electron 325.9999821 magnetization augmentation part 9.1748162 magnetization Broyden mixing: rms(total) = 0.86908E-03 rms(broyden)= 0.86723E-03 rms(prec ) = 0.97227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5631 7.1341 3.0845 2.5325 2.5325 1.7143 1.2317 1.2317 1.2184 1.2184 0.8968 0.8968 0.4576 0.8946 0.8946 0.9096 0.7878 0.7878 0.6682 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37771.62299729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44848547 PAW double counting = 34647.74495637 -33978.15574515 entropy T*S EENTRO = -0.02373265 eigenvalues EBANDS = -2588.28602078 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74248263 eV energy without entropy = -444.71874998 energy(sigma->0) = -444.73457174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.8744607E-04 (-0.1299631E-05) number of electron 325.9999821 magnetization augmentation part 9.1746253 magnetization Broyden mixing: rms(total) = 0.54913E-03 rms(broyden)= 0.54789E-03 rms(prec ) = 0.58976E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5733 7.3602 3.4992 2.6113 2.2586 1.8128 1.3897 1.3897 1.1727 1.1727 0.8878 0.8878 0.4576 1.0012 1.0012 0.8075 0.8075 0.8378 0.8378 0.6065 0.6670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37771.52240093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44890437 PAW double counting = 34648.63349206 -33979.04414893 entropy T*S EENTRO = -0.02378693 eigenvalues EBANDS = -2588.38720112 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74257007 eV energy without entropy = -444.71878315 energy(sigma->0) = -444.73464110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1689926E-04 (-0.2361830E-06) number of electron 325.9999821 magnetization augmentation part 9.1746314 magnetization Broyden mixing: rms(total) = 0.40803E-03 rms(broyden)= 0.40791E-03 rms(prec ) = 0.43623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5770 7.6151 3.5154 2.7669 2.0414 2.0414 1.5910 1.5910 1.1466 1.1466 0.8967 0.8967 0.4576 0.9759 0.9759 0.8723 0.8723 0.7919 0.7919 0.8565 0.6064 0.6674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37771.48971431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44896873 PAW double counting = 34648.94661082 -33979.35742542 entropy T*S EENTRO = -0.02377465 eigenvalues EBANDS = -2588.41982354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74258697 eV energy without entropy = -444.71881233 energy(sigma->0) = -444.73466209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1058020E-04 (-0.2161037E-06) number of electron 325.9999821 magnetization augmentation part 9.1745294 magnetization Broyden mixing: rms(total) = 0.25928E-03 rms(broyden)= 0.25777E-03 rms(prec ) = 0.28267E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 7.7948 3.7215 2.7438 2.0889 2.0889 1.4470 1.4470 1.2208 1.2208 1.1397 1.1397 0.8938 0.8938 0.4576 0.9466 0.9466 0.8405 0.8405 0.8178 0.8178 0.6063 0.6681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37771.45978898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44898223 PAW double counting = 34648.75211905 -33979.16328551 entropy T*S EENTRO = -0.02379155 eigenvalues EBANDS = -2588.44940419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74259755 eV energy without entropy = -444.71880600 energy(sigma->0) = -444.73466704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.5383008E-05 (-0.1573685E-06) number of electron 325.9999821 magnetization augmentation part 9.1745294 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23073.27069719 -Hartree energ DENC = -37771.43693344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44866565 PAW double counting = 34648.46910705 -33978.88041327 entropy T*S EENTRO = -0.02378358 eigenvalues EBANDS = -2588.47181674 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74260294 eV energy without entropy = -444.71881935 energy(sigma->0) = -444.73467508 -------------------------------------------------------------------------------------------------------- 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 -89.6027 2 -89.6406 3 -89.6030 4 -89.6228 5 -89.8163 6 -89.7892 7 -89.4876 8 -89.9502 9 -89.4972 10 -89.9432 11 -91.1339 12 -89.5773 13 -89.6258 14 -89.5872 15 -89.6756 16 -89.7370 17 -89.7600 18 -89.5948 19 -89.9367 20 -89.5990 21 -89.9451 22 -89.6001 23 -89.6577 24 -89.6027 25 -89.6066 26 -89.9465 27 -89.7958 28 -89.4579 29 -89.9526 30 -89.4832 31 -89.9449 32 -89.5818 33 -89.6261 34 -89.5857 35 -89.6726 36 -89.6994 37 -89.9569 38 -89.6340 39 -89.9357 40 -89.6532 41 -89.9486 42 -91.0679 43 -76.7221 44 -76.6410 45 -76.7407 46 -76.7446 47 -76.5296 48 -76.3241 49 -76.7427 50 -76.7420 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13.60956 3.32463 0.010517 -0.005216 0.042423 6.49578 11.61558 0.71660 0.018165 -0.015647 -0.005981 6.47566 5.81175 4.79022 0.005145 0.001259 0.008714 0.76039 11.60955 2.08357 0.004736 0.010553 -0.024920 0.72741 5.79290 3.40344 0.001370 -0.000332 -0.007975 2.54855 16.65112 5.66209 -0.249913 -0.468212 -0.053595 6.50574 7.79614 6.12007 0.003436 -0.003925 0.007048 6.50776 9.72415 10.17735 0.001655 -0.001195 -0.010485 0.75676 7.81351 7.52086 0.002683 -0.015369 -0.003056 0.76462 9.79488 8.80557 -0.004715 -0.024967 0.032352 6.51015 13.60123 10.28792 0.003817 0.025881 -0.052129 0.75980 13.69366 8.94042 0.044397 0.122690 -0.081564 6.51799 11.75276 6.08793 -0.005362 0.000876 -0.001115 6.47597 5.79205 10.21453 0.003386 0.000355 0.004729 0.76347 11.77078 7.48952 -0.017744 0.121560 0.088968 0.72929 5.81721 8.83271 0.002393 -0.003899 -0.008907 2.67150 7.78347 0.68372 0.004736 -0.001224 0.002251 2.67724 9.74419 4.81007 0.002209 0.025224 -0.011079 4.58788 7.78631 2.08788 0.000428 0.000322 0.004365 4.59518 9.71486 3.44442 0.004719 -0.027202 0.028299 2.70271 13.65391 4.69225 0.073314 0.064453 0.009018 4.64720 13.65989 3.35967 -0.009605 -0.029224 0.009653 2.69543 11.61238 0.73117 -0.005583 0.015465 -0.005825 2.64354 5.80514 4.78836 0.001207 0.006490 0.012644 4.60370 11.64153 2.12668 0.007619 -0.046481 -0.072201 4.55994 5.79835 3.40383 0.002918 0.006797 -0.010257 2.66995 7.78899 6.11962 0.001550 0.000040 -0.000089 2.68198 9.72572 10.18193 -0.002805 0.006932 0.000378 4.58778 7.80226 7.51331 0.001215 0.000192 -0.001236 4.59435 9.77710 8.80200 0.002260 0.009791 0.010407 2.68639 13.59488 10.30446 -0.113940 -0.038046 -0.006920 4.58518 13.67717 8.92517 -0.070022 -0.082708 0.025831 2.68512 11.72968 6.09870 -0.018636 0.062852 0.010745 2.64439 5.79201 10.21583 0.001557 0.001919 0.009035 4.60275 11.76224 7.49297 0.003809 0.021785 0.033683 4.55971 5.81111 8.83204 0.002569 -0.000992 -0.009519 4.63492 16.71371 8.04404 -0.020409 -0.008154 -0.171483 2.68897 15.01588 5.65210 0.015036 0.411000 -0.111565 0.85989 14.93360 2.28661 -0.012003 0.043714 0.006521 2.55984 4.50544 5.86253 -0.001046 -0.000647 -0.007893 0.64214 4.48416 2.34024 -0.003293 -0.005543 0.006942 2.77775 14.91827 0.50227 0.034771 0.018312 0.019275 0.95951 15.18428 8.27645 -0.433876 1.121392 -0.738767 2.55898 4.48659 0.44554 -0.002656 -0.006806 -0.007112 0.64476 4.53192 7.74179 -0.002490 -0.010262 0.005772 6.56050 15.03909 5.73461 -0.025954 0.018500 0.018688 4.71106 14.94979 2.28069 -0.028305 0.032581 0.043566 6.39023 4.51394 5.86647 -0.002260 -0.003923 -0.007044 4.47631 4.49045 2.33932 -0.002841 -0.002105 0.008841 6.60865 14.93339 0.47619 -0.051855 0.030097 0.052373 4.53481 15.08593 8.04532 0.037760 0.295476 0.016020 6.39145 4.48706 0.44465 -0.003668 -0.004451 -0.007489 4.47489 4.52318 7.74432 -0.002344 -0.007932 0.006859 0.09558 15.03522 1.63283 -0.003453 -0.025027 -0.000616 7.15079 4.43031 6.51839 0.005034 0.007027 0.001997 1.40109 4.39469 1.68897 0.004405 0.005967 -0.003374 2.01066 15.03410 1.15094 0.020773 -0.018346 -0.035375 0.38795 15.86509 7.79727 0.579201 -1.327355 0.893490 7.14986 4.39804 1.09686 0.004226 0.004661 0.001215 1.40692 4.44047 7.09285 0.003358 0.004578 -0.002805 7.25237 15.73140 5.69581 -0.086502 -0.029818 -0.136218 3.93740 15.04705 1.63335 -0.001033 -0.035611 0.040378 3.31918 4.42044 6.51526 0.006387 0.008685 0.000294 5.23469 4.40025 1.68730 0.003828 0.008160 -0.000680 5.84620 15.03531 1.13530 0.018303 0.015399 -0.019408 3.31809 4.39819 1.09681 0.002932 0.006607 0.002867 5.23640 4.43635 7.09382 0.004928 0.003631 -0.002782 3.37462 18.95470 7.04157 -0.201710 0.618094 0.219601 3.59631 17.38179 6.80931 0.369220 -0.120764 -0.546071 6.15437 17.14681 7.80652 -0.106062 0.025129 0.038454 2.60992 17.19711 4.17117 -0.090600 -0.129259 0.101774 4.20955 17.24409 9.49424 0.067511 -0.039342 -0.443092 1.00194 16.90995 6.12192 0.261403 0.115406 -0.148742 3.28566 19.89861 7.23586 -0.270551 0.359857 0.393509 4.38381 18.39904 5.57138 0.269164 -1.041048 0.555692 ----------------------------------------------------------------------------------- total drift: 0.068183 -0.012484 0.030436 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.7426029367 eV energy without entropy= -444.7188193527 energy(sigma->0) = -444.73467508 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.923 0.162 1.789 6 0.708 0.931 0.152 1.792 7 0.725 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.623 0.932 0.465 2.020 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.706 15 0.723 0.921 0.060 1.705 16 0.710 0.931 0.152 1.793 17 0.704 0.917 0.171 1.791 18 0.725 0.922 0.056 1.703 19 0.706 0.918 0.149 1.772 20 0.725 0.918 0.055 1.698 21 0.706 0.916 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.914 0.159 1.779 27 0.709 0.924 0.151 1.784 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.939 0.059 1.724 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.706 36 0.709 0.929 0.152 1.790 37 0.705 0.914 0.160 1.778 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.149 1.772 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.621 0.936 0.473 2.030 43 1.238 2.961 0.005 4.205 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.236 2.944 0.008 4.187 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.244 2.943 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.237 2.966 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.136 0.005 0.000 0.141 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.136 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 0.137 0.007 0.001 0.145 74 1.005 2.041 0.009 3.055 75 1.474 3.751 0.005 5.230 76 1.476 3.746 0.006 5.228 77 1.476 3.742 0.006 5.223 78 1.472 3.752 0.005 5.229 79 1.470 3.752 0.007 5.230 80 1.500 3.584 0.003 5.087 -------------------------------------------------- tot 61.79 110.32 4.97 177.09 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 791.615 User time (sec): 789.896 System time (sec): 1.720 Elapsed time (sec): 791.677 Maximum memory used (kb): 1595772. Average memory used (kb): N/A Minor page faults: 167270 Major page faults: 0 Voluntary context switches: 8414