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 12:47:50 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 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 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 0.335 0.659 0.527- 76 1.60 78 1.64 43 1.66 74 1.68 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.36 17 0.098 0.542 0.823- 48 1.63 16 2.36 36 2.38 20 2.43 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 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.43 21 0.095 0.229 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 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36 26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.39 27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.36 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 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.38 37 0.598 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.660 0.741- 77 1.60 75 1.61 56 1.65 74 1.70 43 0.357 0.594 0.519- 26 1.65 11 1.66 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 0.126 0.599 0.756- 63 0.97 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.595 0.743- 37 1.65 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.039 0.624 0.728- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.523- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.442 0.743 0.650- 79 0.97 74 0.462 0.687 0.636- 11 1.68 42 1.70 75 0.805 0.675 0.721- 42 1.61 76 0.360 0.679 0.387- 11 1.60 77 0.554 0.681 0.877- 42 1.60 78 0.128 0.668 0.557- 11 1.64 79 0.426 0.780 0.668- 73 0.97 80 0.584 0.748 0.512- 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) 0.848396850 0.307144070 0.062881530 0.848821020 0.385134790 0.444677180 0.098304240 0.307017880 0.193027240 0.098499230 0.383171990 0.317770170 0.856349270 0.541586970 0.436625950 0.103217440 0.537305430 0.306979680 0.848128230 0.458365550 0.065760930 0.844873290 0.229326840 0.442144930 0.099178520 0.458322470 0.192685320 0.094786110 0.228593540 0.313959220 0.335235580 0.659004660 0.526530210 0.848705550 0.307693290 0.564449580 0.849132700 0.383737540 0.939111820 0.098575950 0.308188310 0.693998440 0.099512730 0.386294320 0.812363460 0.848292420 0.536896790 0.949976960 0.098476010 0.542037920 0.823161970 0.850157940 0.464000620 0.561756720 0.844949070 0.228534800 0.942683440 0.099166360 0.464422860 0.691936580 0.094979230 0.229468290 0.814854740 0.348330910 0.307122570 0.062959580 0.349096060 0.384761130 0.444088650 0.598385820 0.307181720 0.192962530 0.599292940 0.383329100 0.317758990 0.353626460 0.539959510 0.434080940 0.606217190 0.538532460 0.308715980 0.350988940 0.458322830 0.066841750 0.344883460 0.229085940 0.442021890 0.600535980 0.459084820 0.195211750 0.594902330 0.228710330 0.313911850 0.348312490 0.307437800 0.564367090 0.349603490 0.383773260 0.939541600 0.598490950 0.307888050 0.693518810 0.599302140 0.385826670 0.812152470 0.349750010 0.536671090 0.951106780 0.597636360 0.540169120 0.822958760 0.350022260 0.463276550 0.562755710 0.344887520 0.228521260 0.942787380 0.600283780 0.464240240 0.692204620 0.594874630 0.229292550 0.814858010 0.601947500 0.660390480 0.740965360 0.357251880 0.594054820 0.519252340 0.111915420 0.589501110 0.211358060 0.333869470 0.177854480 0.541158290 0.083611180 0.176957980 0.215934670 0.361932360 0.588781760 0.046376000 0.125646620 0.598920420 0.755696100 0.333714830 0.177003450 0.041136370 0.083917420 0.178678920 0.714485070 0.852859040 0.594283220 0.526011170 0.614151570 0.589822600 0.210726890 0.833749250 0.178160220 0.541467420 0.583924260 0.177094210 0.215832460 0.862135530 0.589400310 0.044271010 0.593019850 0.595307840 0.742795890 0.833867180 0.177036260 0.041078930 0.583762250 0.178433970 0.714683360 0.012361860 0.593586960 0.151247480 0.933025610 0.174776310 0.601600700 0.182685120 0.173360980 0.155867030 0.262211970 0.593582750 0.106119620 0.039227140 0.624145440 0.728263680 0.932856720 0.173470600 0.101251940 0.183381330 0.175067850 0.654598320 0.944417770 0.621204350 0.523093870 0.513657470 0.593882840 0.151117090 0.433016380 0.174440970 0.601349640 0.682909420 0.173494290 0.155678850 0.762838030 0.593666800 0.104611860 0.432795580 0.173440360 0.101212720 0.683163250 0.174967640 0.654677840 0.441860260 0.743107480 0.649930090 0.461599280 0.686678080 0.635927230 0.804523790 0.675164880 0.720912710 0.360067790 0.678502540 0.387274160 0.553835330 0.680552900 0.876898530 0.127502650 0.668356600 0.557246240 0.426142790 0.780235730 0.667696780 0.583526040 0.747629990 0.512304410 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) 0.84839685 0.30714407 0.06288153 0.84882102 0.38513479 0.44467718 0.09830424 0.30701788 0.19302724 0.09849923 0.38317199 0.31777017 0.85634927 0.54158697 0.43662595 0.10321744 0.53730543 0.30697968 0.84812823 0.45836555 0.06576093 0.84487329 0.22932684 0.44214493 0.09917852 0.45832247 0.19268532 0.09478611 0.22859354 0.31395922 0.33523558 0.65900466 0.52653021 0.84870555 0.30769329 0.56444958 0.84913270 0.38373754 0.93911182 0.09857595 0.30818831 0.69399844 0.09951273 0.38629432 0.81236346 0.84829242 0.53689679 0.94997696 0.09847601 0.54203792 0.82316197 0.85015794 0.46400062 0.56175672 0.84494907 0.22853480 0.94268344 0.09916636 0.46442286 0.69193658 0.09497923 0.22946829 0.81485474 0.34833091 0.30712257 0.06295958 0.34909606 0.38476113 0.44408865 0.59838582 0.30718172 0.19296253 0.59929294 0.38332910 0.31775899 0.35362646 0.53995951 0.43408094 0.60621719 0.53853246 0.30871598 0.35098894 0.45832283 0.06684175 0.34488346 0.22908594 0.44202189 0.60053598 0.45908482 0.19521175 0.59490233 0.22871033 0.31391185 0.34831249 0.30743780 0.56436709 0.34960349 0.38377326 0.93954160 0.59849095 0.30788805 0.69351881 0.59930214 0.38582667 0.81215247 0.34975001 0.53667109 0.95110678 0.59763636 0.54016912 0.82295876 0.35002226 0.46327655 0.56275571 0.34488752 0.22852126 0.94278738 0.60028378 0.46424024 0.69220462 0.59487463 0.22929255 0.81485801 0.60194750 0.66039048 0.74096536 0.35725188 0.59405482 0.51925234 0.11191542 0.58950111 0.21135806 0.33386947 0.17785448 0.54115829 0.08361118 0.17695798 0.21593467 0.36193236 0.58878176 0.04637600 0.12564662 0.59892042 0.75569610 0.33371483 0.17700345 0.04113637 0.08391742 0.17867892 0.71448507 0.85285904 0.59428322 0.52601117 0.61415157 0.58982260 0.21072689 0.83374925 0.17816022 0.54146742 0.58392426 0.17709421 0.21583246 0.86213553 0.58940031 0.04427101 0.59301985 0.59530784 0.74279589 0.83386718 0.17703626 0.04107893 0.58376225 0.17843397 0.71468336 0.01236186 0.59358696 0.15124748 0.93302561 0.17477631 0.60160070 0.18268512 0.17336098 0.15586703 0.26221197 0.59358275 0.10611962 0.03922714 0.62414544 0.72826368 0.93285672 0.17347060 0.10125194 0.18338133 0.17506785 0.65459832 0.94441777 0.62120435 0.52309387 0.51365747 0.59388284 0.15111709 0.43301638 0.17444097 0.60134964 0.68290942 0.17349429 0.15567885 0.76283803 0.59366680 0.10461186 0.43279558 0.17344036 0.10121272 0.68316325 0.17496764 0.65467784 0.44186026 0.74310748 0.64993009 0.46159928 0.68667808 0.63592723 0.80452379 0.67516488 0.72091271 0.36006779 0.67850254 0.38727416 0.55383533 0.68055290 0.87689853 0.12750265 0.66835660 0.55724624 0.42614279 0.78023573 0.66769678 0.58352604 0.74762999 0.51230441 position of ions in cartesian coordinates (Angst): 6.50134990 7.77879215 0.68146349 6.50460036 9.75400072 4.81908222 0.75331522 7.77559623 2.09188639 0.75480945 9.70429045 3.44375795 6.56229009 13.71633992 4.73182894 0.79096556 13.60790478 3.32681861 6.49929144 11.60865759 0.71266830 6.47434851 5.80797742 4.79163956 0.76001492 11.60756654 2.08818091 0.72635544 5.78940571 3.40245770 2.56894377 16.69008382 5.70614478 6.50371550 7.79270180 6.11708686 6.50698879 9.71861369 10.17739896 0.75539736 7.80523878 7.52104153 0.76257600 9.78336721 8.80379403 6.50054964 13.59755548 10.29514731 0.75463151 13.72776077 8.92082029 6.51484531 11.75137250 6.08790363 6.47492922 5.78791805 10.21610554 0.75992173 11.76206624 7.49869662 0.72783534 5.81155981 8.83079268 2.66929460 7.77824763 0.68230934 2.67515802 9.74453733 4.81270416 4.58549038 7.77974568 2.09118511 4.59244173 9.70826945 3.44363679 2.70987493 13.67512254 4.70424801 4.64550295 13.63898079 3.34563534 2.68966335 11.60757566 0.72438142 2.64287644 5.80187633 4.79030615 4.60196727 11.62687397 2.11556049 4.55879605 5.79236356 3.40194434 2.66915344 7.78623121 6.11619289 2.67904650 9.71951834 10.18205660 4.58629600 7.79763433 7.51584366 4.59251223 9.77152341 8.80150748 2.68016930 13.59183936 10.30739146 4.57974719 13.68043117 8.91861805 2.68225558 11.73303456 6.09872995 2.64290755 5.78757514 10.21723196 4.60003463 11.75744117 7.50160144 4.55858378 5.80710898 8.83082812 4.61278389 16.72518137 8.03003426 2.73765688 15.04515118 5.62727261 0.85761906 14.92982301 2.29054225 2.55847514 4.50437813 5.86467309 0.64072083 4.48167319 2.34014016 2.77352387 14.91160461 0.50258877 0.96284261 15.16837834 8.18967512 2.55729011 4.48282478 0.44580554 0.64306758 4.52525806 7.74306047 6.53554411 15.05093569 5.70051981 4.70630490 14.93796513 2.28370210 6.38910388 4.51212136 5.86802321 4.47467000 4.48512338 2.33903249 6.60663078 14.92727013 0.47977645 4.54437041 15.07688542 8.04987219 6.39000759 4.48365573 0.44518304 4.47342850 4.51905441 7.74520939 0.09473017 15.03330207 1.63910827 7.14986855 4.42641978 6.51970320 1.39993434 4.39057485 1.68917153 2.00935655 15.03319544 1.15004591 0.30060150 15.80723224 7.89238285 7.14857433 4.39335111 1.09729360 1.40526947 4.43380338 7.09405219 7.23716781 15.73274561 5.66890427 3.93620856 15.04079558 1.63769519 3.31824782 4.41792689 6.51698240 5.23320318 4.39395109 1.68713217 5.84570411 15.03532411 1.13370593 3.31655581 4.39258525 1.09686856 5.23514830 4.43126544 7.09491397 3.38601936 18.82008866 7.04346137 3.53728144 17.39094639 6.89170873 6.16514626 17.09936078 7.81271848 2.75923548 17.18389103 4.19699076 4.24409552 17.23581886 9.50317736 0.97706556 16.92693292 6.03902239 3.26557481 19.76040615 7.23600361 4.47161840 18.93462665 5.55197609 -------------------------------------------------------------------------------------------------------- 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 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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 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) : 0.2091200E+04 (-0.1161100E+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 = 22734.59314200 -Hartree energ DENC = -36914.26069096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76453037 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01336270 eigenvalues EBANDS = -538.99742813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2091.20026885 eV energy without entropy = 2091.18690616 energy(sigma->0) = 2091.19581462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231656E+04 (-0.2140640E+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 = 22734.59314200 -Hartree energ DENC = -36914.26069096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76453037 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00831562 eigenvalues EBANDS = -2770.63167512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.45565645 eV energy without entropy = -140.44734083 energy(sigma->0) = -140.45288458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3254214E+03 (-0.3219916E+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 = 22734.59314200 -Hartree energ DENC = -36914.26069096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76453037 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02977130 eigenvalues EBANDS = -3096.03161533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.87705234 eV energy without entropy = -465.84728104 energy(sigma->0) = -465.86712857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1223352E+02 (-0.1218069E+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 = 22734.59314200 -Hartree energ DENC = -36914.26069096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76453037 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03160562 eigenvalues EBANDS = -3108.26330405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.11057538 eV energy without entropy = -478.07896976 energy(sigma->0) = -478.10004018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4688162E+00 (-0.4685741E+00) number of electron 325.9999902 magnetization augmentation part 12.2700917 magnetization Broyden mixing: rms(total) = 0.42918E+01 rms(broyden)= 0.42886E+01 rms(prec ) = 0.44891E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -36914.26069096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.76453037 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03163138 eigenvalues EBANDS = -3108.73209451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.57939160 eV energy without entropy = -478.54776022 energy(sigma->0) = -478.56884780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3088774E+02 (-0.1467442E+02) number of electron 325.9999961 magnetization augmentation part 8.4047927 magnetization Broyden mixing: rms(total) = 0.38343E+01 rms(broyden)= 0.38319E+01 rms(prec ) = 0.41296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5833 0.5833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37311.45490262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47327148 PAW double counting = 19903.58609858 -19234.84918108 entropy T*S EENTRO = -0.00118106 eigenvalues EBANDS = -2700.92077325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.69165175 eV energy without entropy = -447.69047069 energy(sigma->0) = -447.69125806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.6427989E+01 (-0.2588765E+02) number of electron 325.9999908 magnetization augmentation part 9.4607379 magnetization Broyden mixing: rms(total) = 0.20954E+01 rms(broyden)= 0.20923E+01 rms(prec ) = 0.22141E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7750 1.1533 0.3967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37341.52016779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.26486281 PAW double counting = 23901.31341066 -23231.24008627 entropy T*S EENTRO = -0.02848623 eigenvalues EBANDS = -2678.38419008 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.11964068 eV energy without entropy = -454.09115445 energy(sigma->0) = -454.11014527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6090610E+01 (-0.9096655E+00) number of electron 325.9999909 magnetization augmentation part 9.5191638 magnetization Broyden mixing: rms(total) = 0.12833E+01 rms(broyden)= 0.12831E+01 rms(prec ) = 0.13938E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 0.4484 0.9616 2.0550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37385.40467723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.60135472 PAW double counting = 29111.25869621 -28441.81207088 entropy T*S EENTRO = 0.00126821 eigenvalues EBANDS = -2632.14861772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.02903048 eV energy without entropy = -448.03029869 energy(sigma->0) = -448.02945322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2309578E+01 (-0.2223112E+01) number of electron 325.9999924 magnetization augmentation part 8.9799576 magnetization Broyden mixing: rms(total) = 0.95869E+00 rms(broyden)= 0.95328E+00 rms(prec ) = 0.10237E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9375 2.0442 0.9916 0.4264 0.2879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37412.45183038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.63036217 PAW double counting = 34933.64928578 -34265.23588032 entropy T*S EENTRO = 0.02253591 eigenvalues EBANDS = -2607.80894164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71945227 eV energy without entropy = -445.74198818 energy(sigma->0) = -445.72696424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.7946429E+00 (-0.3957101E+00) number of electron 325.9999928 magnetization augmentation part 8.8992952 magnetization Broyden mixing: rms(total) = 0.99207E+00 rms(broyden)= 0.99145E+00 rms(prec ) = 0.10537E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 1.9537 0.9855 0.4388 0.4695 0.4695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37413.67728503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.75655351 PAW double counting = 35109.14227249 -34440.58097778 entropy T*S EENTRO = -0.00932131 eigenvalues EBANDS = -2606.03106747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.92480939 eV energy without entropy = -444.91548807 energy(sigma->0) = -444.92170228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.7071641E+00 (-0.1207578E+00) number of electron 325.9999921 magnetization augmentation part 9.1023789 magnetization Broyden mixing: rms(total) = 0.60300E+00 rms(broyden)= 0.60132E+00 rms(prec ) = 0.65584E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8776 1.7427 0.9157 0.9157 0.9254 0.4646 0.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37413.21454969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.33454566 PAW double counting = 34632.34375786 -33963.42827648 entropy T*S EENTRO = 0.00700036 eigenvalues EBANDS = -2605.73513915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21764524 eV energy without entropy = -444.22464560 energy(sigma->0) = -444.21997869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3657306E+00 (-0.1098827E+01) number of electron 325.9999914 magnetization augmentation part 9.4764159 magnetization Broyden mixing: rms(total) = 0.70462E+00 rms(broyden)= 0.69946E+00 rms(prec ) = 0.80954E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9091 2.1664 1.0090 1.0090 0.7318 0.7318 0.4465 0.2696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37413.56143212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.05603774 PAW double counting = 34003.34705515 -33334.02775246 entropy T*S EENTRO = -0.00271095 eigenvalues EBANDS = -2605.86958942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.58337585 eV energy without entropy = -444.58066490 energy(sigma->0) = -444.58247220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1921725E+00 (-0.3920261E+00) number of electron 325.9999913 magnetization augmentation part 8.8414942 magnetization Broyden mixing: rms(total) = 0.10759E+01 rms(broyden)= 0.10688E+01 rms(prec ) = 0.11434E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7956 2.1641 1.0085 1.0085 0.7316 0.7316 0.4467 0.2694 0.0046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37414.16881016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28751911 PAW double counting = 34880.90561400 -34211.67626883 entropy T*S EENTRO = -0.02480996 eigenvalues EBANDS = -2606.18946373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39120336 eV energy without entropy = -444.36639340 energy(sigma->0) = -444.38293337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2625929E+00 (-0.2606190E-01) number of electron 325.9999917 magnetization augmentation part 8.8330477 magnetization Broyden mixing: rms(total) = 0.95337E+00 rms(broyden)= 0.95327E+00 rms(prec ) = 0.10244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7307 2.1131 0.9989 0.9989 0.7553 0.7553 0.4491 0.2700 0.1180 0.1180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37414.38240939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36165358 PAW double counting = 34882.24586368 -34213.00890388 entropy T*S EENTRO = -0.06191592 eigenvalues EBANDS = -2605.75791475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12861047 eV energy without entropy = -444.06669455 energy(sigma->0) = -444.10797183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2000008E+00 (-0.4388619E-02) number of electron 325.9999914 magnetization augmentation part 8.8871504 magnetization Broyden mixing: rms(total) = 0.82002E+00 rms(broyden)= 0.81986E+00 rms(prec ) = 0.88202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7552 1.8368 1.2457 1.2457 0.7628 0.7628 0.4342 0.4219 0.4219 0.2764 0.1440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37413.11286972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17200492 PAW double counting = 34682.56822061 -34013.26987130 entropy T*S EENTRO = -0.08750408 eigenvalues EBANDS = -2606.67360633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.92860970 eV energy without entropy = -443.84110562 energy(sigma->0) = -443.89944168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1652326E+00 (-0.1928818E+00) number of electron 325.9999914 magnetization augmentation part 9.2591277 magnetization Broyden mixing: rms(total) = 0.46858E+00 rms(broyden)= 0.46506E+00 rms(prec ) = 0.50064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8417 2.2815 1.5304 1.3646 0.8629 0.8629 0.6526 0.4534 0.4067 0.4067 0.2868 0.1500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37410.48385807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80691435 PAW double counting = 34099.82934531 -33430.26028515 entropy T*S EENTRO = -0.07969401 eigenvalues EBANDS = -2609.05081576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76337713 eV energy without entropy = -443.68368311 energy(sigma->0) = -443.73681245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2206447E-01 (-0.4343352E-01) number of electron 325.9999920 magnetization augmentation part 9.2149580 magnetization Broyden mixing: rms(total) = 0.16706E+00 rms(broyden)= 0.16180E+00 rms(prec ) = 0.16902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8031 2.3730 1.4093 1.4093 0.8478 0.8478 0.5698 0.5698 0.3811 0.3811 0.4163 0.2820 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37411.19840128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06067229 PAW double counting = 34173.30970779 -33503.72824100 entropy T*S EENTRO = -0.08845246 eigenvalues EBANDS = -2608.61574315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.78544160 eV energy without entropy = -443.69698914 energy(sigma->0) = -443.75595745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.8525210E-01 (-0.9900754E-02) number of electron 325.9999918 magnetization augmentation part 9.2798926 magnetization Broyden mixing: rms(total) = 0.25984E+00 rms(broyden)= 0.25960E+00 rms(prec ) = 0.28558E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8519 2.4943 1.5897 1.5897 0.7891 0.7509 0.7509 0.7014 0.7014 0.4559 0.4082 0.4082 0.2847 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37412.57622548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07330115 PAW double counting = 34254.54395296 -33584.98511377 entropy T*S EENTRO = -0.08758366 eigenvalues EBANDS = -2607.31404110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87069370 eV energy without entropy = -443.78311004 energy(sigma->0) = -443.84149914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.7760337E-02 (-0.2260298E-01) number of electron 325.9999921 magnetization augmentation part 9.2219759 magnetization Broyden mixing: rms(total) = 0.15103E+00 rms(broyden)= 0.14658E+00 rms(prec ) = 0.15486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9116 2.5419 1.7989 1.7989 1.0372 1.0372 0.8690 0.8036 0.8036 0.4039 0.4039 0.4263 0.4024 0.2857 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37414.00290636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21127488 PAW double counting = 34440.82427012 -33771.31188496 entropy T*S EENTRO = -0.05250309 eigenvalues EBANDS = -2606.00620015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.86293336 eV energy without entropy = -443.81043027 energy(sigma->0) = -443.84543233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1782389E-01 (-0.9537094E-02) number of electron 325.9999921 magnetization augmentation part 9.1526316 magnetization Broyden mixing: rms(total) = 0.11337E+00 rms(broyden)= 0.11296E+00 rms(prec ) = 0.12819E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9191 2.6279 1.8810 1.8810 1.0018 1.0018 0.9321 0.9321 0.7011 0.7011 0.4048 0.4048 0.4407 0.4407 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.67942046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37170482 PAW double counting = 34648.71890273 -33979.24108551 entropy T*S EENTRO = -0.06178253 eigenvalues EBANDS = -2604.46409250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88075724 eV energy without entropy = -443.81897471 energy(sigma->0) = -443.86016307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2819084E-02 (-0.1223945E-02) number of electron 325.9999920 magnetization augmentation part 9.1506690 magnetization Broyden mixing: rms(total) = 0.97277E-01 rms(broyden)= 0.95857E-01 rms(prec ) = 0.10421E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9152 2.5533 1.6288 1.6288 1.3118 1.3118 0.9661 0.9661 0.7091 0.7091 0.7418 0.4043 0.4043 0.4359 0.4359 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37416.26407291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41987469 PAW double counting = 34702.80053176 -34033.31932108 entropy T*S EENTRO = -0.08027318 eigenvalues EBANDS = -2603.90969364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87793816 eV energy without entropy = -443.79766498 energy(sigma->0) = -443.85118043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.5897097E-03 (-0.5538638E-02) number of electron 325.9999920 magnetization augmentation part 9.2139844 magnetization Broyden mixing: rms(total) = 0.60939E-01 rms(broyden)= 0.60040E-01 rms(prec ) = 0.66807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 2.5136 2.0411 1.6114 1.6114 1.1338 1.1338 0.9542 0.7108 0.7108 0.6719 0.6719 0.4041 0.4041 0.4419 0.4419 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.65261917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34810829 PAW double counting = 34610.60501663 -33941.10393596 entropy T*S EENTRO = -0.07571468 eigenvalues EBANDS = -2604.47321975 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.87734845 eV energy without entropy = -443.80163377 energy(sigma->0) = -443.85211022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3368957E-02 (-0.4298504E-03) number of electron 325.9999920 magnetization augmentation part 9.1997131 magnetization Broyden mixing: rms(total) = 0.28555E-01 rms(broyden)= 0.28522E-01 rms(prec ) = 0.30994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 2.5671 2.5255 1.5141 1.5141 1.1209 1.1209 0.9247 0.9247 0.7180 0.7180 0.7195 0.7195 0.4042 0.4042 0.4392 0.4392 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.37390429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35433821 PAW double counting = 34605.71596058 -33936.20918078 entropy T*S EENTRO = -0.07563597 eigenvalues EBANDS = -2604.76731135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88071741 eV energy without entropy = -443.80508143 energy(sigma->0) = -443.85550542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2448039E-02 (-0.4309828E-03) number of electron 325.9999920 magnetization augmentation part 9.1814273 magnetization Broyden mixing: rms(total) = 0.16825E-01 rms(broyden)= 0.16549E-01 rms(prec ) = 0.18763E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9917 3.1171 2.5027 1.3087 1.3087 1.2787 1.2787 1.1429 1.1429 0.6938 0.6938 0.7643 0.7432 0.7432 0.4042 0.4042 0.4398 0.4398 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.81789940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40671750 PAW double counting = 34672.68875695 -34003.19483264 entropy T*S EENTRO = -0.07686868 eigenvalues EBANDS = -2604.36405539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88316545 eV energy without entropy = -443.80629677 energy(sigma->0) = -443.85754255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1980817E-02 (-0.1055931E-03) number of electron 325.9999920 magnetization augmentation part 9.1823626 magnetization Broyden mixing: rms(total) = 0.22426E-01 rms(broyden)= 0.22292E-01 rms(prec ) = 0.24454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0384 3.3463 2.5259 2.1021 1.3926 1.3926 1.1816 1.1816 0.7064 0.7064 0.8576 0.8576 0.8428 0.7758 0.7758 0.4042 0.4042 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.86781987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41740431 PAW double counting = 34680.02161684 -34010.53047861 entropy T*S EENTRO = -0.07401825 eigenvalues EBANDS = -2604.32686690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88514626 eV energy without entropy = -443.81112802 energy(sigma->0) = -443.86047351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1510638E-02 (-0.1042700E-03) number of electron 325.9999920 magnetization augmentation part 9.1801684 magnetization Broyden mixing: rms(total) = 0.22726E-01 rms(broyden)= 0.22501E-01 rms(prec ) = 0.24628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 4.2253 2.6015 2.4242 1.5040 1.5040 1.1297 1.1297 0.9181 0.9181 0.7050 0.7050 0.7475 0.7475 0.7267 0.7267 0.4042 0.4042 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.52276011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41112010 PAW double counting = 34664.69403540 -33995.20258962 entropy T*S EENTRO = -0.07799481 eigenvalues EBANDS = -2604.66348407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88665690 eV energy without entropy = -443.80866209 energy(sigma->0) = -443.86065863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5484017E-03 (-0.9406151E-04) number of electron 325.9999920 magnetization augmentation part 9.1869630 magnetization Broyden mixing: rms(total) = 0.14755E-01 rms(broyden)= 0.14724E-01 rms(prec ) = 0.15667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0943 4.4924 2.6275 2.4079 1.5331 1.5331 1.0848 1.0848 0.9968 0.9968 0.8233 0.7708 0.7708 0.7356 0.7356 0.6789 0.6789 0.4042 0.4042 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.56744371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41102421 PAW double counting = 34666.19093961 -33996.70161452 entropy T*S EENTRO = -0.07860776 eigenvalues EBANDS = -2604.61651934 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88720530 eV energy without entropy = -443.80859754 energy(sigma->0) = -443.86100271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1419472E-03 (-0.1937060E-04) number of electron 325.9999920 magnetization augmentation part 9.1902421 magnetization Broyden mixing: rms(total) = 0.10778E-01 rms(broyden)= 0.10754E-01 rms(prec ) = 0.11699E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 5.1940 2.5923 2.5162 1.5845 1.5845 1.4613 1.0722 1.0722 0.8984 0.8984 0.6953 0.6953 0.8832 0.7530 0.7530 0.7602 0.7602 0.4042 0.4042 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.58478897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41037805 PAW double counting = 34667.01089257 -33997.52095918 entropy T*S EENTRO = -0.07841184 eigenvalues EBANDS = -2604.59947409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88734725 eV energy without entropy = -443.80893541 energy(sigma->0) = -443.86120997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.2509787E-03 (-0.6544276E-05) number of electron 325.9999920 magnetization augmentation part 9.1898672 magnetization Broyden mixing: rms(total) = 0.55420E-02 rms(broyden)= 0.54965E-02 rms(prec ) = 0.60215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1754 5.8426 2.6920 2.1224 2.1224 1.5389 1.5389 1.0874 1.0874 0.9010 0.9010 0.6941 0.6941 0.8480 0.8480 0.8148 0.8148 0.7698 0.7698 0.4042 0.4042 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.56757953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40978661 PAW double counting = 34667.98116198 -33998.49199227 entropy T*S EENTRO = -0.07762408 eigenvalues EBANDS = -2604.61636714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88759823 eV energy without entropy = -443.80997415 energy(sigma->0) = -443.86172353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.2021025E-03 (-0.3098201E-05) number of electron 325.9999920 magnetization augmentation part 9.1905425 magnetization Broyden mixing: rms(total) = 0.30794E-02 rms(broyden)= 0.30151E-02 rms(prec ) = 0.34960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1977 6.1200 2.8941 2.2469 2.0602 1.5115 1.5115 1.5345 1.0709 1.0709 0.8733 0.8733 0.6970 0.6970 0.8264 0.8264 0.8117 0.7561 0.7561 0.4042 0.4042 0.6817 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.52678308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40645445 PAW double counting = 34665.73792674 -33996.24829601 entropy T*S EENTRO = -0.07708369 eigenvalues EBANDS = -2604.65503494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88780033 eV energy without entropy = -443.81071664 energy(sigma->0) = -443.86210577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.9615071E-04 (-0.1003357E-05) number of electron 325.9999920 magnetization augmentation part 9.1906581 magnetization Broyden mixing: rms(total) = 0.28961E-02 rms(broyden)= 0.28696E-02 rms(prec ) = 0.32270E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2464 6.7186 3.0846 2.3373 1.9557 1.9557 1.5333 1.5333 1.0806 1.0806 0.9215 0.9215 0.9459 0.9459 0.8871 0.6966 0.6966 0.7487 0.7487 0.7462 0.7462 0.4042 0.4042 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.49287012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40416083 PAW double counting = 34663.20566772 -33993.71550081 entropy T*S EENTRO = -0.07675884 eigenvalues EBANDS = -2604.68761146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88789648 eV energy without entropy = -443.81113764 energy(sigma->0) = -443.86231020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4256264E-04 (-0.1034796E-05) number of electron 325.9999920 magnetization augmentation part 9.1910224 magnetization Broyden mixing: rms(total) = 0.30081E-02 rms(broyden)= 0.30072E-02 rms(prec ) = 0.34708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 6.8287 3.5001 2.4309 2.0072 2.0072 1.5583 1.5583 1.0780 1.0780 1.0586 1.0586 0.9367 0.9367 0.4042 0.4042 0.6971 0.6971 0.7666 0.7666 0.7766 0.7766 0.7704 0.6997 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.48449432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40324144 PAW double counting = 34662.36951241 -33992.87865836 entropy T*S EENTRO = -0.07690647 eigenvalues EBANDS = -2604.69564995 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88793904 eV energy without entropy = -443.81103257 energy(sigma->0) = -443.86230355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1509834E-04 (-0.7183821E-06) number of electron 325.9999920 magnetization augmentation part 9.1906020 magnetization Broyden mixing: rms(total) = 0.21884E-02 rms(broyden)= 0.21874E-02 rms(prec ) = 0.25043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 6.9577 3.2174 2.4491 2.2740 2.2740 1.5354 1.5354 1.1521 1.1521 1.0425 1.0425 0.9703 0.9703 0.4042 0.4042 0.6967 0.6967 0.8313 0.8313 0.7577 0.7577 0.8050 0.7479 0.7479 0.4395 0.4395 0.2855 0.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.47496845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40312694 PAW double counting = 34661.77069643 -33992.27973074 entropy T*S EENTRO = -0.07686797 eigenvalues EBANDS = -2604.70522657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88795414 eV energy without entropy = -443.81108618 energy(sigma->0) = -443.86233149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3446596E-05 (-0.7654919E-06) number of electron 325.9999920 magnetization augmentation part 9.1906020 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22734.59314200 -Hartree energ DENC = -37415.46523601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40360510 PAW double counting = 34661.86052291 -33992.36969881 entropy T*S EENTRO = -0.07679084 eigenvalues EBANDS = -2604.71537614 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.88795759 eV energy without entropy = -443.81116675 energy(sigma->0) = -443.86236064 -------------------------------------------------------------------------------------------------------- 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 -89.8757 2 -89.9028 3 -89.8758 4 -89.8818 5 -90.0193 6 -90.0274 7 -89.7595 8 -90.2195 9 -89.7600 10 -90.2116 11 -90.4679 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-.193E-11 0.284E-12 0.749E+02 -.503E+02 -.212E+02 0.116E-01 -.160E+00 -.957E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50135 7.77879 0.68146 -0.002767 0.003180 0.009167 6.50460 9.75400 4.81908 -0.009828 0.004347 -0.021732 0.75332 7.77560 2.09189 -0.000646 0.000916 -0.011270 0.75481 9.70429 3.44376 -0.001615 -0.005118 0.016561 6.56229 13.71634 4.73183 -0.057164 -0.094489 -0.014639 0.79097 13.60790 3.32682 0.028782 0.053454 0.029681 6.49929 11.60866 0.71267 0.045284 -0.017052 -0.022655 6.47435 5.80798 4.79164 0.003539 -0.001731 0.005046 0.76001 11.60757 2.08818 0.010661 0.001104 0.001692 0.72636 5.78941 3.40246 0.002333 -0.005139 -0.002536 2.56894 16.69008 5.70614 -0.007987 -0.055859 -0.276954 6.50372 7.79270 6.11709 0.001742 -0.004634 0.012503 6.50699 9.71861 10.17740 -0.000502 -0.022252 -0.020415 0.75540 7.80524 7.52104 0.003439 -0.012556 -0.020288 0.76258 9.78337 8.80379 -0.005486 -0.010605 0.041957 6.50055 13.59756 10.29515 0.139392 0.109902 -0.086406 0.75463 13.72776 8.92082 0.056554 -0.530416 0.156930 6.51485 11.75137 6.08790 -0.002581 0.012098 -0.005764 6.47493 5.78792 10.21611 0.001935 -0.002371 0.003915 0.75992 11.76207 7.49870 0.002297 0.254461 0.135030 0.72784 5.81156 8.83079 0.002312 -0.014884 0.000343 2.66929 7.77825 0.68231 0.001291 -0.000640 0.006086 2.67516 9.74454 4.81270 0.001399 0.039077 -0.011286 4.58549 7.77975 2.09119 0.001357 -0.001948 -0.009808 4.59244 9.70827 3.44364 -0.000372 -0.041225 0.021274 2.70987 13.67512 4.70425 0.059031 0.259360 0.176748 4.64550 13.63898 3.34564 -0.035087 0.064497 0.025203 2.68966 11.60758 0.72438 -0.028446 -0.007597 -0.025830 2.64288 5.80188 4.79031 0.001524 -0.002958 0.003663 4.60197 11.62687 2.11556 0.001151 -0.028956 -0.037075 4.55880 5.79236 3.40194 0.002769 -0.001359 -0.004754 2.66915 7.78623 6.11619 0.004494 0.002561 0.007371 2.67905 9.71952 10.18206 -0.002158 -0.008195 -0.010750 4.58630 7.79763 7.51584 0.000962 -0.002011 -0.009789 4.59251 9.77152 8.80151 -0.000101 0.009812 0.020961 2.68017 13.59184 10.30739 -0.144941 0.037766 -0.018665 4.57975 13.68043 8.91862 -0.063313 0.076096 -0.108959 2.68226 11.73303 6.09873 -0.030334 0.111536 -0.031219 2.64291 5.78758 10.21723 0.003340 -0.003970 0.004183 4.60003 11.75744 7.50160 -0.005536 0.020492 0.029006 4.55858 5.80711 8.83083 0.002534 -0.007110 -0.003337 4.61278 16.72518 8.03003 -0.153782 0.227973 -0.270518 2.73766 15.04515 5.62727 -0.144852 -0.132862 -0.041922 0.85762 14.92982 2.29054 0.020030 -0.011073 0.036547 2.55848 4.50438 5.86467 0.002816 -0.001268 0.000515 0.64072 4.48167 2.34014 0.002747 -0.002546 -0.000064 2.77352 14.91160 0.50259 0.069080 -0.018364 -0.018227 0.96284 15.16838 8.18968 0.400539 0.033276 -0.061881 2.55729 4.48282 0.44581 0.002183 -0.002117 -0.002768 0.64307 4.52526 7.74306 0.002078 -0.005007 -0.000951 6.53554 15.05094 5.70052 -0.057650 -0.109082 0.033845 4.70630 14.93797 2.28370 0.049246 -0.040693 0.041900 6.38910 4.51212 5.86802 0.002463 -0.002286 0.000229 4.47467 4.48512 2.33903 0.002312 -0.001737 0.001891 6.60663 14.92727 0.47978 0.002875 -0.022658 -0.022384 4.54437 15.07689 8.04987 0.065775 0.023629 0.092067 6.39001 4.48366 0.44518 0.003059 -0.000449 -0.002864 4.47343 4.51905 7.74521 0.003514 -0.004037 -0.000143 0.09473 15.03330 1.63911 -0.039339 0.001890 -0.025686 7.14987 4.42642 6.51970 0.000539 -0.001193 -0.003016 1.39993 4.39057 1.68917 -0.000940 -0.001909 0.000559 2.00936 15.03320 1.15005 -0.020145 0.011641 0.019993 0.30060 15.80723 7.89238 -0.426453 0.216465 -0.016657 7.14857 4.39335 1.09729 -0.000437 -0.002385 -0.003283 1.40527 4.43380 7.09405 0.000351 -0.004813 -0.001155 7.23717 15.73275 5.66890 0.038533 0.168026 -0.069027 3.93621 15.04080 1.63770 -0.045013 0.011528 0.012315 3.31825 4.41793 6.51698 0.002334 -0.000522 -0.002306 5.23320 4.39395 1.68713 -0.000476 -0.000214 0.002267 5.84570 15.03532 1.13371 -0.066674 0.065305 0.068063 3.31656 4.39259 1.09687 -0.000786 -0.001079 -0.001835 5.23515 4.43127 7.09491 0.000455 -0.004621 0.000113 3.38602 18.82009 7.04346 -0.035196 -0.500322 -0.027732 3.53728 17.39095 6.89171 0.394624 -1.060815 -0.198962 6.16515 17.09936 7.81272 -0.234592 -0.075076 0.042120 2.75924 17.18389 4.19699 -0.150184 -0.003752 0.294549 4.24410 17.23582 9.50318 0.118583 -0.097428 -0.157705 0.97707 16.92693 6.03902 0.490812 -0.048000 -0.265983 3.26557 19.76041 7.23600 -0.716739 2.049184 1.011073 4.47162 18.93463 5.55198 0.439051 -0.830193 -0.416165 ----------------------------------------------------------------------------------- total drift: 0.016518 0.026335 0.035546 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.8879575888 eV energy without entropy= -443.8111667509 energy(sigma->0) = -443.86236064 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.924 0.057 1.706 2 0.724 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.705 0.923 0.166 1.794 6 0.710 0.925 0.152 1.788 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.149 1.772 11 0.624 0.929 0.459 2.011 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 1.707 15 0.724 0.922 0.060 1.706 16 0.712 0.924 0.152 1.788 17 0.705 0.918 0.174 1.797 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.912 0.054 1.693 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.704 0.910 0.166 1.780 27 0.711 0.920 0.152 1.783 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.940 0.059 1.725 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.712 0.924 0.153 1.788 37 0.704 0.916 0.169 1.788 38 0.725 0.918 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.623 0.937 0.470 2.030 43 1.237 2.962 0.005 4.204 44 1.247 2.936 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.241 2.964 0.010 4.214 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.199 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.965 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.136 0.008 0.001 0.145 74 0.998 2.109 0.007 3.114 75 1.473 3.749 0.005 5.227 76 1.475 3.745 0.006 5.226 77 1.475 3.746 0.006 5.226 78 1.472 3.748 0.005 5.224 79 1.476 3.740 0.007 5.223 80 1.496 3.574 0.001 5.071 -------------------------------------------------- tot 61.83 110.34 4.99 177.16 total amount of memory used by VASP MPI-rank0 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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): 837.027 User time (sec): 835.039 System time (sec): 1.988 Elapsed time (sec): 837.465 Maximum memory used (kb): 1590156. Average memory used (kb): N/A Minor page faults: 187633 Major page faults: 0 Voluntary context switches: 9906