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 07:51:33 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 0.444- 12 2.35 25 2.35 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 2 2.36 3 2.36 23 2.36 5 0.856 0.542 0.437- 51 1.64 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 2.36 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 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.350 0.656 0.519- 76 1.51 43 1.65 78 1.66 74 1.70 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 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38 17 0.101 0.542 0.821- 48 1.62 16 2.37 36 2.38 20 2.39 18 0.850 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 0.692- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.353 0.539 0.435- 43 1.63 27 2.36 6 2.36 38 2.38 27 0.606 0.540 0.310- 52 1.68 26 2.36 5 2.36 30 2.38 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 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.38 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 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38 37 0.599 0.540 0.822- 56 1.64 36 2.37 16 2.38 40 2.38 38 0.350 0.463 0.562- 23 2.37 40 2.38 26 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.599 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68 43 0.344 0.591 0.524- 26 1.63 11 1.65 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.107 0.599 0.757- 63 0.80 17 1.62 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 0.855 0.594 0.526- 66 0.97 5 1.64 52 0.616 0.590 0.209- 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 1.02 16 1.68 56 0.593 0.595 0.743- 37 1.64 42 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.054 0.623 0.727- 48 0.80 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.526- 51 0.97 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.452 0.737 0.643- 74 0.465 0.686 0.633- 42 1.68 11 1.70 75 0.801 0.675 0.721- 42 1.61 76 0.347 0.681 0.391- 11 1.51 77 0.554 0.681 0.876- 42 1.59 78 0.144 0.668 0.556- 11 1.66 79 0.428 0.793 0.665- 80 0.563 0.745 0.526- 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) 0.848462750 0.307200160 0.062978260 0.848929360 0.385163840 0.444476510 0.098319880 0.307091700 0.192894120 0.098702250 0.383180970 0.317917660 0.856260570 0.541701130 0.436874890 0.103210830 0.537347970 0.306899110 0.848221790 0.458394890 0.065803750 0.844810750 0.229330120 0.442093290 0.099101400 0.458327500 0.192607220 0.094737760 0.228641490 0.314022480 0.350232270 0.656239170 0.518571310 0.848638800 0.307720770 0.564527280 0.849253210 0.383713490 0.938923030 0.098501690 0.308288270 0.693817230 0.099616220 0.386517350 0.812490210 0.851057510 0.537027420 0.949928740 0.100563310 0.541583090 0.821258100 0.850447800 0.464118250 0.561846960 0.844799200 0.228582620 0.942689380 0.099797190 0.464990620 0.691912480 0.094866630 0.229527310 0.815010750 0.348344800 0.307185380 0.063053100 0.349191150 0.384711730 0.443978310 0.598469750 0.307228230 0.192757670 0.599356310 0.383376350 0.317757510 0.352955350 0.539363130 0.434556140 0.605585570 0.539533160 0.309917310 0.350920300 0.458236760 0.066965160 0.344758120 0.229113750 0.442033290 0.600556430 0.459492660 0.195674210 0.594811790 0.228753100 0.313933320 0.348262640 0.307438220 0.564465450 0.349650110 0.383749630 0.939268240 0.598403920 0.307930360 0.693366720 0.599437450 0.385860990 0.812317480 0.350203370 0.536770960 0.951570310 0.598576040 0.539998860 0.821935310 0.350028140 0.463164390 0.562412980 0.344791300 0.228580690 0.942797270 0.600345840 0.464137550 0.691709900 0.594754950 0.229341760 0.814961480 0.599328970 0.659988410 0.740735230 0.343905650 0.591212890 0.523554850 0.112213820 0.589564670 0.211087440 0.333847790 0.177802070 0.541084650 0.083686190 0.176953930 0.216026220 0.361656820 0.588999120 0.046235070 0.107456570 0.599179690 0.756868030 0.333780710 0.177002570 0.041083870 0.083989780 0.178721740 0.714555580 0.854879470 0.593910270 0.525711130 0.615661930 0.589559300 0.208956400 0.833763230 0.178120750 0.541423440 0.583989140 0.177080410 0.215881810 0.862018490 0.589542650 0.044020060 0.593081980 0.595217820 0.742868180 0.833942270 0.177014510 0.041011920 0.583811650 0.178456540 0.714753390 0.012303890 0.593615050 0.151058760 0.932993020 0.174851070 0.601624100 0.182650980 0.173434540 0.155854710 0.261996680 0.593569130 0.106573760 0.054179860 0.623364630 0.727224270 0.932819890 0.173561520 0.101308320 0.183372650 0.175176330 0.654565190 0.944924170 0.621070860 0.525963100 0.513654650 0.593968490 0.150843060 0.432920380 0.174507060 0.601366260 0.682897080 0.173579350 0.155637610 0.762484410 0.593538980 0.105170630 0.432806790 0.173524390 0.101235260 0.683120170 0.175073320 0.654639070 0.452134060 0.736759830 0.642828890 0.465030550 0.685689930 0.633430630 0.800885020 0.675409270 0.721474160 0.347022440 0.681102470 0.391476970 0.553648380 0.680689140 0.875924150 0.144295610 0.667564210 0.556233820 0.428217230 0.792690030 0.665349470 0.562735800 0.744711590 0.525637880 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) 0.84846275 0.30720016 0.06297826 0.84892936 0.38516384 0.44447651 0.09831988 0.30709170 0.19289412 0.09870225 0.38318097 0.31791766 0.85626057 0.54170113 0.43687489 0.10321083 0.53734797 0.30689911 0.84822179 0.45839489 0.06580375 0.84481075 0.22933012 0.44209329 0.09910140 0.45832750 0.19260722 0.09473776 0.22864149 0.31402248 0.35023227 0.65623917 0.51857131 0.84863880 0.30772077 0.56452728 0.84925321 0.38371349 0.93892303 0.09850169 0.30828827 0.69381723 0.09961622 0.38651735 0.81249021 0.85105751 0.53702742 0.94992874 0.10056331 0.54158309 0.82125810 0.85044780 0.46411825 0.56184696 0.84479920 0.22858262 0.94268938 0.09979719 0.46499062 0.69191248 0.09486663 0.22952731 0.81501075 0.34834480 0.30718538 0.06305310 0.34919115 0.38471173 0.44397831 0.59846975 0.30722823 0.19275767 0.59935631 0.38337635 0.31775751 0.35295535 0.53936313 0.43455614 0.60558557 0.53953316 0.30991731 0.35092030 0.45823676 0.06696516 0.34475812 0.22911375 0.44203329 0.60055643 0.45949266 0.19567421 0.59481179 0.22875310 0.31393332 0.34826264 0.30743822 0.56446545 0.34965011 0.38374963 0.93926824 0.59840392 0.30793036 0.69336672 0.59943745 0.38586099 0.81231748 0.35020337 0.53677096 0.95157031 0.59857604 0.53999886 0.82193531 0.35002814 0.46316439 0.56241298 0.34479130 0.22858069 0.94279727 0.60034584 0.46413755 0.69170990 0.59475495 0.22934176 0.81496148 0.59932897 0.65998841 0.74073523 0.34390565 0.59121289 0.52355485 0.11221382 0.58956467 0.21108744 0.33384779 0.17780207 0.54108465 0.08368619 0.17695393 0.21602622 0.36165682 0.58899912 0.04623507 0.10745657 0.59917969 0.75686803 0.33378071 0.17700257 0.04108387 0.08398978 0.17872174 0.71455558 0.85487947 0.59391027 0.52571113 0.61566193 0.58955930 0.20895640 0.83376323 0.17812075 0.54142344 0.58398914 0.17708041 0.21588181 0.86201849 0.58954265 0.04402006 0.59308198 0.59521782 0.74286818 0.83394227 0.17701451 0.04101192 0.58381165 0.17845654 0.71475339 0.01230389 0.59361505 0.15105876 0.93299302 0.17485107 0.60162410 0.18265098 0.17343454 0.15585471 0.26199668 0.59356913 0.10657376 0.05417986 0.62336463 0.72722427 0.93281989 0.17356152 0.10130832 0.18337265 0.17517633 0.65456519 0.94492417 0.62107086 0.52596310 0.51365465 0.59396849 0.15084306 0.43292038 0.17450706 0.60136626 0.68289708 0.17357935 0.15563761 0.76248441 0.59353898 0.10517063 0.43280679 0.17352439 0.10123526 0.68312017 0.17507332 0.65463907 0.45213406 0.73675983 0.64282889 0.46503055 0.68568993 0.63343063 0.80088502 0.67540927 0.72147416 0.34702244 0.68110247 0.39147697 0.55364838 0.68068914 0.87592415 0.14429561 0.66756421 0.55623382 0.42821723 0.79269003 0.66534947 0.56273580 0.74471159 0.52563788 position of ions in cartesian coordinates (Angst): 6.50185490 7.78021269 0.68251178 6.50543058 9.75473644 4.81690750 0.75343507 7.77746581 2.09044373 0.75636521 9.70451788 3.44535634 6.56161037 13.71923116 4.73452677 0.79091491 13.60898216 3.32594545 6.50000840 11.60940066 0.71313235 6.47386926 5.80806049 4.79107993 0.75942394 11.60769393 2.08733452 0.72598493 5.79062010 3.40314326 2.68386491 16.62004447 5.61989212 6.50320399 7.79339777 6.11792891 6.50791227 9.71800459 10.17535300 0.75482830 7.80777038 7.51907771 0.76336906 9.78901571 8.80516765 6.52173880 13.60086384 10.29462474 0.77062670 13.71624165 8.90018756 6.51706654 11.75435162 6.08888159 6.47378075 5.78912915 10.21616991 0.76475585 11.77644544 7.49843544 0.72697247 5.81305456 8.83248340 2.66940104 7.77983837 0.68332284 2.67588670 9.74328622 4.81150838 4.58613354 7.78092360 2.08896499 4.59292734 9.70946612 3.44362075 2.70473214 13.66001850 4.70939787 4.64066278 13.66432472 3.35865447 2.68913735 11.60539583 0.72571885 2.64191595 5.80258066 4.79042969 4.60212398 11.63720301 2.12057229 4.55810223 5.79344676 3.40217701 2.66877144 7.78624185 6.11725884 2.67940376 9.71891988 10.17909413 4.58562908 7.79870588 7.51419542 4.59354912 9.77239260 8.80329573 2.68364344 13.59436869 10.31241486 4.58694805 13.67611913 8.90752666 2.68230064 11.73019397 6.09501569 2.64217021 5.78908027 10.21733914 4.60051021 11.75484042 7.49624003 4.55766666 5.80835528 8.83194945 4.59271783 16.71499847 8.02754028 2.63538339 14.97317589 5.67390003 0.85990572 14.93143275 2.28760947 2.55830900 4.50305079 5.86387503 0.64129564 4.48157062 2.34113231 2.77141238 14.91710951 0.50106147 0.82345044 15.17494466 8.20237563 2.55779496 4.48280249 0.44523658 0.64362208 4.52634253 7.74382460 6.55102687 15.04149028 5.69726820 4.71787894 14.93129674 2.26451484 6.38921101 4.51112174 5.86754659 4.47516718 4.48477388 2.33956730 6.60573389 14.93087506 0.47705684 4.54484652 15.07460555 8.05065561 6.39058301 4.48310488 0.44445684 4.47380706 4.51962602 7.74596832 0.09428594 15.03401348 1.63706306 7.14961881 4.42831317 6.51995679 1.39967272 4.39243785 1.68903801 2.00770676 15.03285050 1.15496755 0.41518569 15.78745729 7.88111849 7.14829210 4.39565377 1.09790460 1.40520295 4.43655077 7.09369315 7.24104841 15.72936481 5.69999887 3.93618695 15.04296477 1.63472546 3.31751216 4.41960070 6.51716251 5.23310861 4.39610533 1.68668525 5.84299428 15.03208692 1.13976146 3.31664171 4.39471341 1.09711283 5.23481817 4.43394192 7.09449381 3.46474852 18.65932681 6.96650382 3.56357561 17.36592031 6.86465243 6.13726200 17.10555025 7.81880306 2.65926766 17.24973738 4.24253771 4.24266290 17.23926930 9.49261775 1.10575169 16.90686470 6.02805053 3.28147146 20.07582624 7.21056520 4.31230071 18.86071467 5.69647437 -------------------------------------------------------------------------------------------------------- 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 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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 2356 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 : 1704 total energy-change (2. order) : 0.2098493E+04 (-0.1161522E+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 = 22692.57655058 -Hartree energ DENC = -36861.50684657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15011999 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.04049747 eigenvalues EBANDS = -542.85491971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.49275464 eV energy without entropy = 2098.45225717 energy(sigma->0) = 2098.47925548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2235590E+04 (-0.2147387E+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 = 22692.57655058 -Hartree energ DENC = -36861.50684657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15011999 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01238411 eigenvalues EBANDS = -2778.39219724 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.09740446 eV energy without entropy = -137.08502036 energy(sigma->0) = -137.09327643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3267986E+03 (-0.3229490E+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 = 22692.57655058 -Hartree energ DENC = -36861.50684657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15011999 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02874572 eigenvalues EBANDS = -3105.17438972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.89595855 eV energy without entropy = -463.86721283 energy(sigma->0) = -463.88637665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1239580E+02 (-0.1234973E+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 = 22692.57655058 -Hartree energ DENC = -36861.50684657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15011999 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02888230 eigenvalues EBANDS = -3117.57005176 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.29175718 eV energy without entropy = -476.26287488 energy(sigma->0) = -476.28212975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4744664E+00 (-0.4741786E+00) number of electron 325.9999812 magnetization augmentation part 12.3680879 magnetization Broyden mixing: rms(total) = 0.43546E+01 rms(broyden)= 0.43515E+01 rms(prec ) = 0.45521E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -36861.50684657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15011999 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02892334 eigenvalues EBANDS = -3118.04447708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.76622353 eV energy without entropy = -476.73730019 energy(sigma->0) = -476.75658242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3134706E+02 (-0.1486802E+02) number of electron 325.9999856 magnetization augmentation part 8.6764677 magnetization Broyden mixing: rms(total) = 0.33309E+01 rms(broyden)= 0.33262E+01 rms(prec ) = 0.35079E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7028 0.7028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37257.64892858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.26597525 PAW double counting = 20024.59886369 -19356.13389403 entropy T*S EENTRO = 0.02403761 eigenvalues EBANDS = -2710.98364162 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.41916289 eV energy without entropy = -445.44320051 energy(sigma->0) = -445.42717543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3193421E+01 (-0.8270647E+01) number of electron 325.9999841 magnetization augmentation part 9.5447090 magnetization Broyden mixing: rms(total) = 0.18500E+01 rms(broyden)= 0.18447E+01 rms(prec ) = 0.19620E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8505 1.2062 0.4947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37289.20216177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.74103878 PAW double counting = 25154.04460066 -24484.18674792 entropy T*S EENTRO = -0.03026875 eigenvalues EBANDS = -2684.43746918 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.61258340 eV energy without entropy = -448.58231464 energy(sigma->0) = -448.60249381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.6119568E+01 (-0.8443825E+00) number of electron 325.9999841 magnetization augmentation part 9.5470550 magnetization Broyden mixing: rms(total) = 0.10999E+01 rms(broyden)= 0.10995E+01 rms(prec ) = 0.11995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 0.5634 0.9721 2.0347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37326.30376563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.29949990 PAW double counting = 30201.18095212 -29532.20756865 entropy T*S EENTRO = 0.00247905 eigenvalues EBANDS = -2644.92303690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.49301533 eV energy without entropy = -442.49549438 energy(sigma->0) = -442.49384168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.8036445E+01 (-0.5342688E+01) number of electron 325.9999847 magnetization augmentation part 7.5077730 magnetization Broyden mixing: rms(total) = 0.34254E+01 rms(broyden)= 0.34226E+01 rms(prec ) = 0.39090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8976 1.9274 1.0081 0.5208 0.1339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37336.10034496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82737703 PAW double counting = 35489.46663562 -34821.49477476 entropy T*S EENTRO = 0.00022958 eigenvalues EBANDS = -2647.68700797 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.52946068 eV energy without entropy = -450.52969026 energy(sigma->0) = -450.52953720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8020495E+01 (-0.1587953E+01) number of electron 325.9999854 magnetization augmentation part 8.9918026 magnetization Broyden mixing: rms(total) = 0.87699E+00 rms(broyden)= 0.86633E+00 rms(prec ) = 0.92410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8011 1.9170 1.0267 0.5220 0.2700 0.2700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37341.78019058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.48600509 PAW double counting = 34908.34951380 -34239.78036281 entropy T*S EENTRO = 0.04505120 eigenvalues EBANDS = -2633.28740699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.50896550 eV energy without entropy = -442.55401671 energy(sigma->0) = -442.52398257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1797647E-01 (-0.7109091E+00) number of electron 325.9999838 magnetization augmentation part 8.9128476 magnetization Broyden mixing: rms(total) = 0.13206E+01 rms(broyden)= 0.13111E+01 rms(prec ) = 0.14026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6873 1.8870 1.0365 0.5088 0.3057 0.3057 0.0801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37341.97013848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71297964 PAW double counting = 34995.66553388 -34327.00399035 entropy T*S EENTRO = 0.06189516 eigenvalues EBANDS = -2633.45164660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.52694197 eV energy without entropy = -442.58883713 energy(sigma->0) = -442.54757369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.6733926E+00 (-0.2979752E+00) number of electron 325.9999852 magnetization augmentation part 9.0307635 magnetization Broyden mixing: rms(total) = 0.67592E+00 rms(broyden)= 0.66697E+00 rms(prec ) = 0.71464E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 1.9354 0.8329 0.8329 0.9204 0.5045 0.2371 0.0908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37344.46775081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74048994 PAW double counting = 34970.08542478 -34301.32494183 entropy T*S EENTRO = -0.03985262 eigenvalues EBANDS = -2630.30534358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.85354934 eV energy without entropy = -441.81369671 energy(sigma->0) = -441.84026513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3417837E+00 (-0.1155539E+00) number of electron 325.9999847 magnetization augmentation part 9.2135155 magnetization Broyden mixing: rms(total) = 0.26087E+00 rms(broyden)= 0.25638E+00 rms(prec ) = 0.27533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8327 2.1117 1.1654 1.1654 0.7020 0.7020 0.4810 0.2434 0.0910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.54796924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18771306 PAW double counting = 35019.92153612 -34351.01534205 entropy T*S EENTRO = -0.03473934 eigenvalues EBANDS = -2619.48138891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.51176559 eV energy without entropy = -441.47702625 energy(sigma->0) = -441.50018581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2885145E+00 (-0.2874181E+00) number of electron 325.9999843 magnetization augmentation part 9.5219051 magnetization Broyden mixing: rms(total) = 0.67577E+00 rms(broyden)= 0.67145E+00 rms(prec ) = 0.77794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7879 2.1857 1.1269 1.1269 0.7428 0.7428 0.4156 0.4156 0.2437 0.0910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37364.18932518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81288812 PAW double counting = 35151.04245424 -34481.97174602 entropy T*S EENTRO = 0.01524529 eigenvalues EBANDS = -2611.96822133 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.80028009 eV energy without entropy = -441.81552539 energy(sigma->0) = -441.80536186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.3275307E+00 (-0.1975706E+00) number of electron 325.9999846 magnetization augmentation part 9.1621680 magnetization Broyden mixing: rms(total) = 0.25181E+00 rms(broyden)= 0.24442E+00 rms(prec ) = 0.25768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8120 2.1799 1.4386 1.0779 1.0779 0.6265 0.6265 0.4814 0.2602 0.2602 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37360.24270543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94771242 PAW double counting = 35225.74255581 -34556.65102672 entropy T*S EENTRO = -0.05099098 eigenvalues EBANDS = -2615.67671925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.47274937 eV energy without entropy = -441.42175839 energy(sigma->0) = -441.45575238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.5039582E-01 (-0.9890745E-02) number of electron 325.9999846 magnetization augmentation part 9.1417619 magnetization Broyden mixing: rms(total) = 0.27225E+00 rms(broyden)= 0.27150E+00 rms(prec ) = 0.29078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8808 2.0476 2.0476 1.3374 0.8967 0.8967 0.6794 0.6794 0.4565 0.3065 0.2495 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37356.67692883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87043177 PAW double counting = 35195.22672654 -34526.04542394 entropy T*S EENTRO = -0.04693273 eigenvalues EBANDS = -2619.30944278 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.52314519 eV energy without entropy = -441.47621246 energy(sigma->0) = -441.50750095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.6441787E-02 (-0.2076677E-01) number of electron 325.9999845 magnetization augmentation part 9.2574266 magnetization Broyden mixing: rms(total) = 0.16473E+00 rms(broyden)= 0.16341E+00 rms(prec ) = 0.17976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8530 2.3816 1.7777 1.2095 0.9463 0.9463 0.6442 0.6442 0.5618 0.4796 0.2498 0.3045 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37358.05913811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96479659 PAW double counting = 35088.79361987 -34419.54075521 entropy T*S EENTRO = -0.05402610 eigenvalues EBANDS = -2618.07962521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.51670340 eV energy without entropy = -441.46267730 energy(sigma->0) = -441.49869470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4896345E-02 (-0.5876887E-02) number of electron 325.9999847 magnetization augmentation part 9.2680453 magnetization Broyden mixing: rms(total) = 0.93255E-01 rms(broyden)= 0.90991E-01 rms(prec ) = 0.10312E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8136 2.4298 1.6520 1.3122 0.9540 0.9540 0.6320 0.6320 0.6582 0.4783 0.0909 0.2924 0.2528 0.2380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37358.39034627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01107037 PAW double counting = 35116.49284237 -34447.22991227 entropy T*S EENTRO = -0.04477841 eigenvalues EBANDS = -2617.81890032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.52159975 eV energy without entropy = -441.47682134 energy(sigma->0) = -441.50667361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.6592404E-02 (-0.1471003E-02) number of electron 325.9999847 magnetization augmentation part 9.2401429 magnetization Broyden mixing: rms(total) = 0.38478E-01 rms(broyden)= 0.38203E-01 rms(prec ) = 0.43219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8500 2.5405 1.5975 1.5975 0.8545 0.8545 0.5982 0.5982 0.7871 0.7871 0.5396 0.4995 0.2498 0.3052 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37358.07265472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02319066 PAW double counting = 35128.68428851 -34459.42220631 entropy T*S EENTRO = -0.04374404 eigenvalues EBANDS = -2618.15549103 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.52819215 eV energy without entropy = -441.48444811 energy(sigma->0) = -441.51361080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.3194974E-02 (-0.3535930E-03) number of electron 325.9999847 magnetization augmentation part 9.2262744 magnetization Broyden mixing: rms(total) = 0.32746E-01 rms(broyden)= 0.32557E-01 rms(prec ) = 0.36010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9169 2.5453 2.0353 1.5034 1.5034 0.9769 0.9769 0.6120 0.6120 0.7154 0.7154 0.4589 0.4509 0.3069 0.2498 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37357.82363600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05897053 PAW double counting = 35147.62390574 -34478.36120846 entropy T*S EENTRO = -0.04210762 eigenvalues EBANDS = -2618.44573610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.53138712 eV energy without entropy = -441.48927950 energy(sigma->0) = -441.51735125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3691512E-02 (-0.4941639E-03) number of electron 325.9999847 magnetization augmentation part 9.2312802 magnetization Broyden mixing: rms(total) = 0.14684E-01 rms(broyden)= 0.14370E-01 rms(prec ) = 0.17752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 2.6983 1.8569 1.8210 1.2582 0.9670 0.9670 0.8836 0.7202 0.7202 0.6110 0.6110 0.4556 0.4556 0.3067 0.2498 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37357.18084259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06502960 PAW double counting = 35138.14898081 -34468.87830472 entropy T*S EENTRO = -0.04489933 eigenvalues EBANDS = -2619.10346719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.53507864 eV energy without entropy = -441.49017931 energy(sigma->0) = -441.52011219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2002802E-02 (-0.1325389E-03) number of electron 325.9999847 magnetization augmentation part 9.2260013 magnetization Broyden mixing: rms(total) = 0.19710E-01 rms(broyden)= 0.19568E-01 rms(prec ) = 0.21466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 2.5987 2.0481 1.6286 1.3612 1.0274 1.0274 0.7783 0.7783 0.8421 0.6136 0.6136 0.6142 0.4639 0.4639 0.2498 0.3067 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37357.01879910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07811615 PAW double counting = 35142.08456603 -34472.81848765 entropy T*S EENTRO = -0.04639728 eigenvalues EBANDS = -2619.27450437 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.53708144 eV energy without entropy = -441.49068416 energy(sigma->0) = -441.52161568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5711983E-03 (-0.4512674E-04) number of electron 325.9999847 magnetization augmentation part 9.2259493 magnetization Broyden mixing: rms(total) = 0.82766E-02 rms(broyden)= 0.82400E-02 rms(prec ) = 0.96708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 2.7772 2.4123 1.6509 1.4095 1.4095 0.9406 0.9406 0.8139 0.8139 0.6146 0.6146 0.6992 0.6992 0.4614 0.4614 0.2498 0.3067 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37356.86091156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07696315 PAW double counting = 35141.46222494 -34472.19747474 entropy T*S EENTRO = -0.04544937 eigenvalues EBANDS = -2619.43142985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.53765264 eV energy without entropy = -441.49220327 energy(sigma->0) = -441.52250285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2563449E-02 (-0.4591315E-04) number of electron 325.9999847 magnetization augmentation part 9.2267117 magnetization Broyden mixing: rms(total) = 0.10925E-01 rms(broyden)= 0.10916E-01 rms(prec ) = 0.12207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 4.0087 2.5441 1.6481 1.3831 1.3453 1.3453 0.9174 0.9174 0.8461 0.8461 0.6160 0.6160 0.6269 0.6269 0.4635 0.4635 0.2498 0.3067 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37356.37093067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07833817 PAW double counting = 35136.97583203 -34467.71247514 entropy T*S EENTRO = -0.04634279 eigenvalues EBANDS = -2619.92306248 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54021609 eV energy without entropy = -441.49387330 energy(sigma->0) = -441.52476849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1443481E-02 (-0.7105360E-04) number of electron 325.9999847 magnetization augmentation part 9.2244751 magnetization Broyden mixing: rms(total) = 0.46808E-02 rms(broyden)= 0.45683E-02 rms(prec ) = 0.51007E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1042 4.6979 2.5213 2.1257 1.5143 1.5143 1.0900 1.0900 0.8458 0.8458 0.8081 0.7719 0.7719 0.6141 0.6141 0.6834 0.4634 0.4634 0.2498 0.3067 0.0909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.89908713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07610642 PAW double counting = 35136.52593551 -34467.26332012 entropy T*S EENTRO = -0.04540048 eigenvalues EBANDS = -2620.39431854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54165957 eV energy without entropy = -441.49625909 energy(sigma->0) = -441.52652607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.4472940E-03 (-0.1033268E-04) number of electron 325.9999847 magnetization augmentation part 9.2250123 magnetization Broyden mixing: rms(total) = 0.48177E-02 rms(broyden)= 0.48142E-02 rms(prec ) = 0.52269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1313 4.9657 2.5855 2.2092 1.5634 1.5634 1.2488 1.2488 0.8779 0.8779 0.7978 0.7978 0.8601 0.6141 0.6141 0.6791 0.6791 0.0909 0.2498 0.3067 0.4636 0.4636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.78533111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07709356 PAW double counting = 35138.83499934 -34469.57363671 entropy T*S EENTRO = -0.04562045 eigenvalues EBANDS = -2620.50803628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54210686 eV energy without entropy = -441.49648641 energy(sigma->0) = -441.52690005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.2419884E-03 (-0.9879102E-05) number of electron 325.9999847 magnetization augmentation part 9.2268217 magnetization Broyden mixing: rms(total) = 0.22970E-02 rms(broyden)= 0.22598E-02 rms(prec ) = 0.26753E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 5.8728 2.5593 2.1177 1.7875 1.7875 1.3157 1.3157 0.9856 0.9856 0.9136 0.9136 0.8201 0.8201 0.6140 0.6140 0.6864 0.6864 0.0909 0.2498 0.3067 0.4636 0.4636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.74733321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07805394 PAW double counting = 35139.97423664 -34470.71356547 entropy T*S EENTRO = -0.04564860 eigenvalues EBANDS = -2620.54651693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54234885 eV energy without entropy = -441.49670025 energy(sigma->0) = -441.52713265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.2402752E-03 (-0.4527604E-05) number of electron 325.9999847 magnetization augmentation part 9.2273306 magnetization Broyden mixing: rms(total) = 0.31926E-02 rms(broyden)= 0.31744E-02 rms(prec ) = 0.36464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2353 6.4399 2.5961 2.5961 2.3104 1.4147 1.4147 1.2134 1.2134 0.9186 0.9186 0.7890 0.7890 0.8857 0.6141 0.6141 0.7245 0.7245 0.0909 0.6602 0.2498 0.3067 0.4636 0.4636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.63886966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07682789 PAW double counting = 35139.32151028 -34470.06045555 entropy T*S EENTRO = -0.04573585 eigenvalues EBANDS = -2620.65429102 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54258912 eV energy without entropy = -441.49685328 energy(sigma->0) = -441.52734384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6104503E-04 (-0.1704599E-05) number of electron 325.9999847 magnetization augmentation part 9.2268213 magnetization Broyden mixing: rms(total) = 0.26151E-02 rms(broyden)= 0.26094E-02 rms(prec ) = 0.28798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 6.8034 2.6739 2.6739 2.3165 1.5031 1.5031 1.1740 1.1740 0.9208 0.9208 0.9758 0.8188 0.8188 0.6142 0.6142 0.7973 0.7973 0.6735 0.6735 0.0909 0.2498 0.3067 0.4636 0.4636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.56583517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07555759 PAW double counting = 35139.41074193 -34470.14932099 entropy T*S EENTRO = -0.04560584 eigenvalues EBANDS = -2620.72661247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54265017 eV energy without entropy = -441.49704433 energy(sigma->0) = -441.52744822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2595509E-04 (-0.6533600E-06) number of electron 325.9999847 magnetization augmentation part 9.2266221 magnetization Broyden mixing: rms(total) = 0.16506E-02 rms(broyden)= 0.16452E-02 rms(prec ) = 0.18719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2450 6.9541 2.7051 2.7051 1.9830 1.5271 1.5271 1.2407 1.2407 1.1310 1.1310 0.9166 0.9166 0.8037 0.8037 0.6141 0.6141 0.0909 0.7395 0.7395 0.2498 0.6882 0.3067 0.4636 0.4636 0.5707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.53193202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07502140 PAW double counting = 35139.67831408 -34470.41675126 entropy T*S EENTRO = -0.04568159 eigenvalues EBANDS = -2620.76007151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54267612 eV energy without entropy = -441.49699453 energy(sigma->0) = -441.52744893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.1761773E-04 (-0.7053551E-06) number of electron 325.9999847 magnetization augmentation part 9.2260770 magnetization Broyden mixing: rms(total) = 0.54898E-03 rms(broyden)= 0.53288E-03 rms(prec ) = 0.60037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2837 7.2872 3.0094 2.5152 1.9144 1.9144 1.8279 1.1017 1.1017 1.2613 1.2613 0.9548 0.9548 1.0554 0.8037 0.8037 0.6141 0.6141 0.0909 0.2498 0.3067 0.4636 0.4636 0.7843 0.7313 0.6458 0.6458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.50850441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07512558 PAW double counting = 35140.23327679 -34470.97173917 entropy T*S EENTRO = -0.04563647 eigenvalues EBANDS = -2620.78364084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54269374 eV energy without entropy = -441.49705728 energy(sigma->0) = -441.52748159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2351511E-04 (-0.2380262E-06) number of electron 325.9999847 magnetization augmentation part 9.2259000 magnetization Broyden mixing: rms(total) = 0.27974E-03 rms(broyden)= 0.27306E-03 rms(prec ) = 0.29651E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 7.4147 3.3455 2.3383 2.3234 2.0181 2.0181 1.3657 1.3657 1.1860 1.1860 1.1211 0.9279 0.9279 0.8034 0.8034 0.6141 0.6141 0.0909 0.8713 0.7496 0.7496 0.2498 0.3067 0.4636 0.4636 0.6557 0.6090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.47939429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07493111 PAW double counting = 35140.32775523 -34471.06617257 entropy T*S EENTRO = -0.04562814 eigenvalues EBANDS = -2620.81263338 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54271726 eV energy without entropy = -441.49708911 energy(sigma->0) = -441.52750788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.1030754E-04 (-0.1097834E-06) number of electron 325.9999847 magnetization augmentation part 9.2259434 magnetization Broyden mixing: rms(total) = 0.20759E-03 rms(broyden)= 0.20661E-03 rms(prec ) = 0.23160E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3283 7.4968 3.5326 2.3963 2.3051 2.1215 2.1215 1.4515 1.3242 1.3242 1.1687 1.1687 0.0909 0.9244 0.9244 0.8015 0.8015 0.6141 0.6141 0.8847 0.8847 0.2498 0.3067 0.7449 0.7449 0.4636 0.4636 0.6617 0.6047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.46699639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07505182 PAW double counting = 35140.20943846 -34470.94790523 entropy T*S EENTRO = -0.04563676 eigenvalues EBANDS = -2620.82510424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54272756 eV energy without entropy = -441.49709081 energy(sigma->0) = -441.52751531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4578877E-05 (-0.5387048E-07) number of electron 325.9999847 magnetization augmentation part 9.2259434 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22692.57655058 -Hartree energ DENC = -37355.45926333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07525335 PAW double counting = 35140.26636260 -34471.00488769 entropy T*S EENTRO = -0.04564360 eigenvalues EBANDS = -2620.83297825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -441.54273214 eV energy without entropy = -441.49708854 energy(sigma->0) = -441.52751761 -------------------------------------------------------------------------------------------------------- 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 -89.8627 2 -89.9025 3 -89.8608 4 -89.8735 5 -90.0069 6 -90.0051 7 -89.7363 8 -90.1980 9 -89.7463 10 -90.1899 11 -90.7149 12 -89.8360 13 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0.980E+02 -.328E+02 -.181E+02 -.141E-02 -.169E-02 0.396E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50185 7.78021 0.68251 0.000794 -0.007179 -0.001567 6.50543 9.75474 4.81691 -0.000244 0.007785 0.017846 0.75344 7.77747 2.09044 0.002395 -0.006053 0.001143 0.75637 9.70452 3.44536 -0.005856 0.004941 -0.016381 6.56161 13.71923 4.73453 0.043640 -0.342260 -0.318845 0.79091 13.60898 3.32595 -0.012628 -0.056490 0.085776 6.50001 11.60940 0.71313 0.001843 0.025706 -0.018620 6.47387 5.80806 4.79108 0.001862 -0.013404 0.010888 0.75942 11.60769 2.08733 0.004817 0.005250 0.011188 0.72598 5.79062 3.40314 0.002114 -0.021409 -0.013884 2.68386 16.62004 5.61989 -2.225968 -0.259102 3.497699 6.50320 7.79340 6.11793 0.002095 0.002033 0.000490 6.50791 9.71800 10.17535 -0.013036 0.015294 0.016973 0.75483 7.80777 7.51908 0.005340 0.001923 -0.004351 0.76337 9.78902 8.80517 0.002295 0.012570 0.006657 6.52174 13.60086 10.29462 0.021323 -0.050871 -0.131425 0.77063 13.71624 8.90019 -0.200749 0.141697 0.182333 6.51707 11.75435 6.08888 -0.006564 -0.018413 -0.021906 6.47378 5.78913 10.21617 0.007076 -0.022245 0.011369 0.76476 11.77645 7.49844 -0.011308 0.030816 -0.002505 0.72697 5.81305 8.83248 0.003081 -0.024396 -0.016345 2.66940 7.77984 0.68332 -0.000588 -0.003299 0.004911 2.67589 9.74329 4.81151 0.003653 0.011042 0.003649 4.58613 7.78092 2.08896 -0.003337 0.002638 0.001874 4.59293 9.70947 3.44362 -0.008072 0.004530 -0.009293 2.70473 13.66002 4.70940 0.005040 -0.649413 -0.543988 4.64066 13.66432 3.35865 0.041378 -0.299565 0.060896 2.68914 11.60540 0.72572 -0.024274 0.013202 -0.018596 2.64192 5.80258 4.79043 0.004343 -0.021514 0.004065 4.60212 11.63720 2.12057 -0.006164 -0.000449 0.019792 4.55810 5.79345 3.40218 0.004540 -0.020711 -0.008949 2.66877 7.78624 6.11726 0.004323 0.008552 0.003169 2.67940 9.71892 10.17909 0.008342 0.012791 0.014654 4.58563 7.79871 7.51420 0.005252 0.002004 0.005971 4.59355 9.77239 8.80330 -0.006929 -0.001063 -0.012202 2.68364 13.59437 10.31241 -0.042218 0.012890 -0.172676 4.58695 13.67612 8.90753 -0.000969 -0.101578 0.182279 2.68230 11.73019 6.09502 0.014596 -0.012611 -0.002749 2.64217 5.78908 10.21734 0.006729 -0.023328 0.009096 4.60051 11.75484 7.49624 -0.006947 0.009638 0.025692 4.55767 5.80836 8.83195 0.004833 -0.020813 -0.018829 4.59272 16.71500 8.02754 0.860662 -0.010045 0.434235 2.63538 14.97318 5.67390 0.730592 0.958829 0.029907 0.85991 14.93143 2.28761 0.022512 0.027474 0.003851 2.55831 4.50305 5.86388 0.001550 0.026989 -0.009813 0.64130 4.48157 2.34113 -0.002350 0.023689 0.007643 2.77141 14.91711 0.50106 0.024362 0.027500 0.065654 0.82345 15.17494 8.20238 8.664333 -12.346188 6.434527 2.55779 4.48280 0.44524 -0.001484 0.026296 -0.010089 0.64362 4.52634 7.74382 -0.000513 0.028955 0.008257 6.55103 15.04149 5.69727 -0.287952 0.158265 0.261666 4.71788 14.93130 2.26451 -0.038098 0.179426 0.077480 6.38921 4.51112 5.86755 0.000746 0.026894 -0.010869 4.47517 4.48477 2.33957 -0.002873 0.027886 0.010962 6.60573 14.93088 0.47706 -0.025381 0.022816 0.075096 4.54485 15.07461 8.05066 -0.090751 0.114130 -0.128758 6.39058 4.48310 0.44446 -0.001778 0.028078 -0.009989 4.47381 4.51963 7.74597 -0.001106 0.021347 0.007801 0.09429 15.03401 1.63706 -0.014998 0.006051 -0.014540 7.14962 4.42831 6.51996 0.001685 -0.009973 -0.002234 1.39967 4.39244 1.68904 0.003270 -0.008570 0.000317 2.00771 15.03285 1.15497 0.001778 -0.002921 -0.028554 0.41519 15.78746 7.88112 -8.413944 12.105413 -6.326910 7.14829 4.39565 1.09790 0.003284 -0.010373 -0.003002 1.40520 4.43655 7.09369 0.002421 -0.011286 0.000767 7.24105 15.72936 5.70000 0.258108 0.274867 -0.072649 3.93619 15.04296 1.63473 -0.039030 -0.000713 -0.052829 3.31751 4.41960 6.51716 0.005657 -0.010276 -0.001107 5.23311 4.39611 1.68669 0.003373 -0.008646 0.001306 5.84299 15.03209 1.13976 0.055700 0.010407 -0.068242 3.31664 4.39471 1.09711 0.000937 -0.008659 -0.001222 5.23482 4.43394 7.09449 0.002737 -0.011837 0.001782 3.46475 18.65933 6.96650 -0.361850 0.500998 0.123964 3.56358 17.36592 6.86465 -0.241709 0.328384 0.233026 6.13726 17.10555 7.81880 -0.161201 -0.049131 -0.041943 2.65927 17.24974 4.24254 0.720921 0.681808 -3.009712 4.24266 17.23927 9.49262 -0.119807 -0.025835 -0.043544 1.10575 16.90686 6.02805 0.032810 -0.162633 -0.000354 3.28147 20.07583 7.21057 -0.030336 -1.527498 0.116438 4.31230 18.86071 5.69647 0.811868 0.248945 -0.903621 ----------------------------------------------------------------------------------- total drift: 0.017215 -0.013807 0.044647 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -441.5427321431 eV energy without entropy= -441.4970885383 energy(sigma->0) = -441.52751761 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.061 1.711 3 0.724 0.925 0.057 1.707 4 0.723 0.932 0.062 1.718 5 0.704 0.930 0.173 1.807 6 0.709 0.928 0.151 1.789 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.724 10 0.706 0.916 0.148 1.771 11 0.634 0.973 0.503 2.110 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.723 0.921 0.060 1.704 16 0.712 0.920 0.152 1.784 17 0.699 0.913 0.183 1.795 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.712 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.718 26 0.706 0.931 0.176 1.812 27 0.710 0.924 0.153 1.787 28 0.725 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.726 0.934 0.058 1.718 31 0.706 0.916 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.711 0.921 0.153 1.785 37 0.705 0.913 0.169 1.787 38 0.725 0.923 0.056 1.704 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.149 1.770 42 0.629 0.957 0.486 2.072 43 1.242 2.967 0.006 4.215 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.233 3.099 0.012 4.345 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.242 2.958 0.010 4.209 52 1.246 2.941 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.934 0.009 4.191 56 1.236 2.973 0.005 4.214 57 1.247 2.931 0.009 4.187 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 0.136 0.006 0.000 0.142 63 0.217 0.014 0.001 0.232 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.092 0.003 0.000 0.095 74 0.993 2.132 0.008 3.132 75 1.473 3.751 0.005 5.230 76 1.476 3.777 0.007 5.260 77 1.474 3.749 0.006 5.229 78 1.470 3.754 0.004 5.229 79 1.487 3.612 0.001 5.101 80 1.500 3.590 0.002 5.092 -------------------------------------------------- tot 61.86 110.55 5.07 177.48 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. 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): 860.935 User time (sec): 858.987 System time (sec): 1.948 Elapsed time (sec): 861.057 Maximum memory used (kb): 1603728. Average memory used (kb): N/A Minor page faults: 193122 Major page faults: 0 Voluntary context switches: 10047