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 22:30:38 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 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.36 7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 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 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.336 0.656 0.525- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.37 16 0.851 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.37 38 2.38 17 2.40 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 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 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 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 5 2.36 26 2.36 30 2.36 28 0.350 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 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 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 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.599 0.658 0.744- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.356 0.592 0.520- 11 1.63 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.69 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 0.047- 62 1.01 36 1.68 48 0.120 0.598 0.749- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.523- 66 0.98 5 1.66 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.593 0.594 0.744- 42 1.63 37 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 0.593 0.152- 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 0.021 0.622 0.739- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.621 0.518- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 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 0.452 0.724 0.642- 74 1.04 74 0.459 0.683 0.639- 73 1.04 11 1.69 42 1.69 75 0.800 0.674 0.720- 42 1.61 76 0.377 0.680 0.393- 11 1.60 77 0.560 0.680 0.879- 42 1.60 78 0.130 0.668 0.542- 11 1.62 79 0.443 0.792 0.652- 80 1.64 80 0.575 0.784 0.535- 79 1.64 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) 0.848327980 0.307037700 0.063222650 0.848460940 0.385216980 0.444827070 0.098222950 0.306953410 0.193186380 0.098220320 0.383194980 0.318112670 0.854831990 0.540829220 0.435793220 0.102809130 0.537161320 0.307824900 0.850650740 0.458489430 0.064759860 0.844832440 0.229154600 0.442090210 0.099238150 0.458264610 0.192983790 0.094753820 0.228430940 0.314192160 0.336243110 0.656191710 0.525434380 0.848632880 0.307597800 0.564538970 0.849361280 0.383595790 0.938993950 0.098739010 0.307973750 0.693507870 0.099213640 0.386013980 0.812181900 0.851010520 0.537267690 0.949196430 0.100826180 0.541177160 0.823883450 0.850040600 0.463972520 0.562885330 0.844848740 0.228385690 0.942588100 0.098794230 0.464741560 0.693254600 0.094961600 0.229233820 0.814928660 0.348112770 0.306913970 0.063246900 0.348562420 0.384991810 0.444347000 0.598212150 0.306973220 0.193063540 0.598799430 0.383323320 0.317797660 0.354439720 0.538766280 0.432667850 0.606379290 0.537537370 0.307896970 0.349686200 0.457944870 0.066778000 0.344820580 0.229069890 0.442007730 0.601407840 0.458507490 0.192553530 0.594788100 0.228461820 0.314155810 0.348511490 0.307516570 0.564267780 0.348890080 0.383471920 0.939320590 0.598456370 0.307672820 0.693342550 0.599109360 0.385431450 0.812527030 0.349079490 0.536416980 0.951417990 0.598261260 0.538420080 0.825516230 0.348789210 0.463249890 0.563638820 0.344825290 0.228326110 0.942700080 0.599616390 0.463569040 0.692316140 0.594771060 0.229118850 0.814931150 0.599429060 0.657698730 0.743517900 0.356070430 0.592305870 0.519965930 0.111214230 0.589674210 0.212473580 0.333996740 0.177821780 0.541321810 0.083768190 0.176751760 0.216041120 0.361987130 0.588744880 0.046682610 0.119714880 0.597892660 0.748703480 0.333876780 0.176731730 0.041050230 0.084053410 0.178278690 0.714767380 0.848311780 0.594694330 0.522547740 0.613957960 0.589641760 0.211633190 0.833871830 0.177954870 0.541544070 0.583942830 0.176775610 0.216014750 0.861636490 0.589764610 0.044371500 0.593308480 0.593557460 0.744246190 0.833942040 0.176794700 0.040979700 0.583934120 0.178133740 0.714893220 0.011536070 0.593285370 0.152045910 0.933113130 0.174698310 0.601735660 0.182713100 0.173297030 0.155819970 0.261990920 0.593529730 0.106284560 0.020844920 0.621857170 0.738739540 0.932850190 0.173380020 0.101263810 0.183365950 0.174851490 0.654679920 0.940516690 0.621343940 0.518364820 0.512806390 0.593426210 0.152349060 0.433184600 0.174507950 0.601517750 0.682858140 0.173371490 0.155751060 0.761680850 0.593762990 0.104680420 0.432809360 0.173334890 0.101308410 0.683239250 0.174820820 0.654759870 0.451667990 0.723840120 0.642220140 0.458923440 0.682698590 0.638733960 0.800487950 0.673690910 0.719902890 0.377408820 0.680454070 0.392734560 0.560423810 0.679945290 0.878704250 0.129831880 0.668230420 0.541763440 0.442856540 0.792257030 0.652014350 0.575377430 0.784064670 0.535242700 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) 0.84832798 0.30703770 0.06322265 0.84846094 0.38521698 0.44482707 0.09822295 0.30695341 0.19318638 0.09822032 0.38319498 0.31811267 0.85483199 0.54082922 0.43579322 0.10280913 0.53716132 0.30782490 0.85065074 0.45848943 0.06475986 0.84483244 0.22915460 0.44209021 0.09923815 0.45826461 0.19298379 0.09475382 0.22843094 0.31419216 0.33624311 0.65619171 0.52543438 0.84863288 0.30759780 0.56453897 0.84936128 0.38359579 0.93899395 0.09873901 0.30797375 0.69350787 0.09921364 0.38601398 0.81218190 0.85101052 0.53726769 0.94919643 0.10082618 0.54117716 0.82388345 0.85004060 0.46397252 0.56288533 0.84484874 0.22838569 0.94258810 0.09879423 0.46474156 0.69325460 0.09496160 0.22923382 0.81492866 0.34811277 0.30691397 0.06324690 0.34856242 0.38499181 0.44434700 0.59821215 0.30697322 0.19306354 0.59879943 0.38332332 0.31779766 0.35443972 0.53876628 0.43266785 0.60637929 0.53753737 0.30789697 0.34968620 0.45794487 0.06677800 0.34482058 0.22906989 0.44200773 0.60140784 0.45850749 0.19255353 0.59478810 0.22846182 0.31415581 0.34851149 0.30751657 0.56426778 0.34889008 0.38347192 0.93932059 0.59845637 0.30767282 0.69334255 0.59910936 0.38543145 0.81252703 0.34907949 0.53641698 0.95141799 0.59826126 0.53842008 0.82551623 0.34878921 0.46324989 0.56363882 0.34482529 0.22832611 0.94270008 0.59961639 0.46356904 0.69231614 0.59477106 0.22911885 0.81493115 0.59942906 0.65769873 0.74351790 0.35607043 0.59230587 0.51996593 0.11121423 0.58967421 0.21247358 0.33399674 0.17782178 0.54132181 0.08376819 0.17675176 0.21604112 0.36198713 0.58874488 0.04668261 0.11971488 0.59789266 0.74870348 0.33387678 0.17673173 0.04105023 0.08405341 0.17827869 0.71476738 0.84831178 0.59469433 0.52254774 0.61395796 0.58964176 0.21163319 0.83387183 0.17795487 0.54154407 0.58394283 0.17677561 0.21601475 0.86163649 0.58976461 0.04437150 0.59330848 0.59355746 0.74424619 0.83394204 0.17679470 0.04097970 0.58393412 0.17813374 0.71489322 0.01153607 0.59328537 0.15204591 0.93311313 0.17469831 0.60173566 0.18271310 0.17329703 0.15581997 0.26199092 0.59352973 0.10628456 0.02084492 0.62185717 0.73873954 0.93285019 0.17338002 0.10126381 0.18336595 0.17485149 0.65467992 0.94051669 0.62134394 0.51836482 0.51280639 0.59342621 0.15234906 0.43318460 0.17450795 0.60151775 0.68285814 0.17337149 0.15575106 0.76168085 0.59376299 0.10468042 0.43280936 0.17333489 0.10130841 0.68323925 0.17482082 0.65475987 0.45166799 0.72384012 0.64222014 0.45892344 0.68269859 0.63873396 0.80048795 0.67369091 0.71990289 0.37740882 0.68045407 0.39273456 0.56042381 0.67994529 0.87870425 0.12983188 0.66823042 0.54176344 0.44285654 0.79225703 0.65201435 0.57537743 0.78406467 0.53524270 position of ions in cartesian coordinates (Angst): 6.50082214 7.77609820 0.68516030 6.50184103 9.75608228 4.82070661 0.75269229 7.77396345 2.09361103 0.75267213 9.70487270 3.44746971 6.55066302 13.69714899 4.72280443 0.78783664 13.60425502 3.33597848 6.51862169 11.61179500 0.70181944 6.47403547 5.80361523 4.79104655 0.76047187 11.60610117 2.09141551 0.72610800 5.78528767 3.40498213 2.57666458 16.61884249 5.69426899 6.50315862 7.79028340 6.11805560 6.50874042 9.71502370 10.17612157 0.75664691 7.79980479 7.51572510 0.76028404 9.77626726 8.80182642 6.52137872 13.60694897 10.28668850 0.77264110 13.70596099 8.92863916 6.51394612 11.75066084 6.10013467 6.47416038 5.78414166 10.21507231 0.75707006 11.77013770 7.51298035 0.72770024 5.80562157 8.83159377 2.66762297 7.77296459 0.68542310 2.67106868 9.75037958 4.81550397 4.58415953 7.77446516 2.09227978 4.58865991 9.70812307 3.44405587 2.71610702 13.64490256 4.68893398 4.64674514 13.61377894 3.33675952 2.67968032 11.59800337 0.72369055 2.64239459 5.80146985 4.79015269 4.60864842 11.61225239 2.08675267 4.55792069 5.78606975 3.40458819 2.67067840 7.78822616 6.11511664 2.67357957 9.71188654 10.17966146 4.58603101 7.79218337 7.51393348 4.59103494 9.76151399 8.80556668 2.67503104 13.58540372 10.31076413 4.58453586 13.63613463 8.94633402 2.67280660 11.73235936 6.10830044 2.64243068 5.78263273 10.21628587 4.59492036 11.74044222 7.50281001 4.55779011 5.80270982 8.83162075 4.59348483 16.65700958 8.05769680 2.72860331 15.00085692 5.63500597 0.85224577 14.93420698 2.30263143 2.55945042 4.50354996 5.86644520 0.64192402 4.47645042 2.34129379 2.77394358 14.91067058 0.50591158 0.91738710 15.14234909 8.11389428 2.55853115 4.47594314 0.44487202 0.64410969 4.51512176 7.74611994 6.50069800 15.06134754 5.66298572 4.70482124 14.93338514 2.29352390 6.39004322 4.50692063 5.86885389 4.47481230 4.47705445 2.34100801 6.60280659 14.93649647 0.48086548 4.54658221 15.03255494 8.06558947 6.39058125 4.47753793 0.44410766 4.47474555 4.51145073 7.74748370 0.08840206 15.02566394 1.64776106 7.15053923 4.42444434 6.52116580 1.40014876 4.38895524 1.68866153 2.00766262 15.03185265 1.15183341 0.15973671 15.74927906 8.00591247 7.14852429 4.39105706 1.09742224 1.40515161 4.42832381 7.09493651 7.20727345 15.73628089 5.61765433 3.92968665 15.02923088 1.65104637 3.31953691 4.41962324 6.51880425 5.23281021 4.39084103 1.68791473 5.83683652 15.03776024 1.13444893 3.31666141 4.38991409 1.09790558 5.23573070 4.42754705 7.09580295 3.46117697 18.33211965 6.95990663 3.51677621 17.29016103 6.92212600 6.13421921 17.06203072 7.80177479 2.89212153 17.23331587 4.25616654 4.29458370 17.22043040 9.52274642 0.99491468 16.92373726 5.87123126 3.39365395 20.06485999 7.06604903 4.40917478 19.85737865 5.80056430 -------------------------------------------------------------------------------------------------------- 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 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2348 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2096739E+04 (-0.1159965E+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 = 22047.10946326 -Hartree energ DENC = -36230.02050979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78570922 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02411197 eigenvalues EBANDS = -530.24677902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.73934852 eV energy without entropy = 2096.71523655 energy(sigma->0) = 2096.73131120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2235655E+04 (-0.2148349E+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 = 22047.10946326 -Hartree energ DENC = -36230.02050979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78570922 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00549148 eigenvalues EBANDS = -2765.88339663 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.91588958 eV energy without entropy = -138.92138106 energy(sigma->0) = -138.91772008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3227724E+03 (-0.3190318E+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 = 22047.10946326 -Hartree energ DENC = -36230.02050979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78570922 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01637209 eigenvalues EBANDS = -3088.66670444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.68831678 eV energy without entropy = -461.70468887 energy(sigma->0) = -461.69377415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1377529E+02 (-0.1347487E+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 = 22047.10946326 -Hartree energ DENC = -36230.02050979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78570922 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01855177 eigenvalues EBANDS = -3102.40706770 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.46360390 eV energy without entropy = -475.44505213 energy(sigma->0) = -475.45741998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5508176E+00 (-0.5504203E+00) number of electron 325.9999592 magnetization augmentation part 12.3544801 magnetization Broyden mixing: rms(total) = 0.43420E+01 rms(broyden)= 0.43390E+01 rms(prec ) = 0.45483E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36230.02050979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78570922 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02254619 eigenvalues EBANDS = -3102.95389090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.01442152 eV energy without entropy = -475.99187532 energy(sigma->0) = -476.00690612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1870661E+02 (-0.1979904E+02) number of electron 325.9999690 magnetization augmentation part 7.8807986 magnetization Broyden mixing: rms(total) = 0.41168E+01 rms(broyden)= 0.41149E+01 rms(prec ) = 0.45161E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5388 0.5388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36616.32546992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13385574 PAW double counting = 19963.10104117 -19294.73568951 entropy T*S EENTRO = 0.02084764 eigenvalues EBANDS = -2718.49373860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.30781601 eV energy without entropy = -457.32866365 energy(sigma->0) = -457.31476523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5273075E+01 (-0.4209574E+01) number of electron 325.9999629 magnetization augmentation part 9.6051532 magnetization Broyden mixing: rms(total) = 0.21981E+01 rms(broyden)= 0.21955E+01 rms(prec ) = 0.23389E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7624 1.1618 0.3631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36655.72026018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.53669832 PAW double counting = 23584.89387700 -22914.48690300 entropy T*S EENTRO = -0.02011810 eigenvalues EBANDS = -2674.22937221 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.03474071 eV energy without entropy = -452.01462261 energy(sigma->0) = -452.02803468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.6665458E+01 (-0.9815896E+00) number of electron 325.9999634 magnetization augmentation part 9.1895905 magnetization Broyden mixing: rms(total) = 0.10803E+01 rms(broyden)= 0.10738E+01 rms(prec ) = 0.11070E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 1.4419 0.9167 0.3664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36700.32965233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38209838 PAW double counting = 29102.06571483 -28432.60306931 entropy T*S EENTRO = -0.03857260 eigenvalues EBANDS = -2626.83713893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36928250 eV energy without entropy = -445.33070990 energy(sigma->0) = -445.35642496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.6217884E+00 (-0.4366347E+00) number of electron 325.9999630 magnetization augmentation part 9.0708349 magnetization Broyden mixing: rms(total) = 0.75591E+00 rms(broyden)= 0.75245E+00 rms(prec ) = 0.77578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 1.6412 0.3759 0.8275 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36727.79260709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.64862932 PAW double counting = 32552.19594458 -31883.01048985 entropy T*S EENTRO = -0.02436035 eigenvalues EBANDS = -2601.75594815 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74749407 eV energy without entropy = -444.72313372 energy(sigma->0) = -444.73937396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.3317799E+00 (-0.1744266E+00) number of electron 325.9999635 magnetization augmentation part 9.2419935 magnetization Broyden mixing: rms(total) = 0.27682E+00 rms(broyden)= 0.27371E+00 rms(prec ) = 0.29992E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 2.2131 1.0111 1.0111 0.3784 0.5915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36744.35622423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.19054785 PAW double counting = 33832.85402988 -33163.59805554 entropy T*S EENTRO = -0.04453130 eigenvalues EBANDS = -2586.45281828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41571417 eV energy without entropy = -444.37118286 energy(sigma->0) = -444.40087040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4030372E-01 (-0.7412615E-01) number of electron 325.9999635 magnetization augmentation part 9.0014668 magnetization Broyden mixing: rms(total) = 0.40150E+00 rms(broyden)= 0.39896E+00 rms(prec ) = 0.42884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 2.3272 1.5306 0.9584 0.3836 0.5709 0.5709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36758.75844666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07333167 PAW double counting = 35161.96740414 -34492.69057718 entropy T*S EENTRO = -0.00134989 eigenvalues EBANDS = -2574.03771743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45601789 eV energy without entropy = -444.45466800 energy(sigma->0) = -444.45556793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.5257765E-01 (-0.1411263E+00) number of electron 325.9999634 magnetization augmentation part 9.2823401 magnetization Broyden mixing: rms(total) = 0.33374E+00 rms(broyden)= 0.32808E+00 rms(prec ) = 0.36833E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 2.3262 1.7404 0.9044 0.9044 0.6105 0.3579 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36763.10175401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19156955 PAW double counting = 35126.52622846 -34457.04305845 entropy T*S EENTRO = -0.06103815 eigenvalues EBANDS = -2569.90672508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40344024 eV energy without entropy = -444.34240208 energy(sigma->0) = -444.38309418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4213208E-01 (-0.3940133E-02) number of electron 325.9999634 magnetization augmentation part 9.1252202 magnetization Broyden mixing: rms(total) = 0.62030E-01 rms(broyden)= 0.55046E-01 rms(prec ) = 0.59094E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 2.2254 2.2254 0.9219 0.9219 0.8156 0.6341 0.3561 0.3561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36761.37643139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29809837 PAW double counting = 35096.36891657 -34426.85222011 entropy T*S EENTRO = -0.02186858 eigenvalues EBANDS = -2571.76914048 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36130815 eV energy without entropy = -444.33943957 energy(sigma->0) = -444.35401862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1974781E-01 (-0.1453851E-02) number of electron 325.9999634 magnetization augmentation part 9.1530103 magnetization Broyden mixing: rms(total) = 0.24131E-01 rms(broyden)= 0.24091E-01 rms(prec ) = 0.28567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 2.3130 2.3130 1.0230 1.0230 0.9468 0.9468 0.6308 0.3570 0.3511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36761.24166392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27286727 PAW double counting = 34992.68720317 -34323.12392022 entropy T*S EENTRO = -0.01864255 eigenvalues EBANDS = -2571.94823719 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38105597 eV energy without entropy = -444.36241342 energy(sigma->0) = -444.37484178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4468018E-02 (-0.7924580E-03) number of electron 325.9999634 magnetization augmentation part 9.1669528 magnetization Broyden mixing: rms(total) = 0.49724E-01 rms(broyden)= 0.49660E-01 rms(prec ) = 0.55316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1338 2.4988 2.4988 1.4713 0.9335 0.9335 0.9436 0.7030 0.6460 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36762.33592065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33711403 PAW double counting = 34957.07647066 -34287.50071558 entropy T*S EENTRO = -0.02068274 eigenvalues EBANDS = -2570.93312716 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38552398 eV energy without entropy = -444.36484125 energy(sigma->0) = -444.37862974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3529279E-03 (-0.8668248E-04) number of electron 325.9999634 magnetization augmentation part 9.1490052 magnetization Broyden mixing: rms(total) = 0.11812E-01 rms(broyden)= 0.11251E-01 rms(prec ) = 0.13668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 2.9407 2.4707 1.7472 0.9553 0.9553 1.0390 0.8783 0.8783 0.6246 0.3548 0.3548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36762.71277251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37047547 PAW double counting = 34933.46396770 -34263.89500759 entropy T*S EENTRO = -0.01906155 eigenvalues EBANDS = -2570.58481590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38587691 eV energy without entropy = -444.36681537 energy(sigma->0) = -444.37952306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.3678478E-02 (-0.1249587E-03) number of electron 325.9999634 magnetization augmentation part 9.1388330 magnetization Broyden mixing: rms(total) = 0.16317E-01 rms(broyden)= 0.16033E-01 rms(prec ) = 0.17795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2247 3.2689 2.5372 1.7826 1.0497 1.0497 0.9760 0.9760 0.8599 0.8599 0.6267 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36763.17498174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39349392 PAW double counting = 34917.83151821 -34248.26570268 entropy T*S EENTRO = -0.02012280 eigenvalues EBANDS = -2570.14509777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38955539 eV energy without entropy = -444.36943259 energy(sigma->0) = -444.38284779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1820240E-02 (-0.4083928E-04) number of electron 325.9999634 magnetization augmentation part 9.1434299 magnetization Broyden mixing: rms(total) = 0.75130E-02 rms(broyden)= 0.75086E-02 rms(prec ) = 0.83854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 3.4055 2.3670 2.3670 1.3002 1.3002 0.9651 0.9651 0.9083 0.9083 0.8180 0.6270 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36763.50257233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39027581 PAW double counting = 34905.18792186 -34235.61865827 entropy T*S EENTRO = -0.01959356 eigenvalues EBANDS = -2569.82008662 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39137563 eV energy without entropy = -444.37178207 energy(sigma->0) = -444.38484444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1659763E-02 (-0.2912749E-04) number of electron 325.9999634 magnetization augmentation part 9.1464055 magnetization Broyden mixing: rms(total) = 0.23404E-02 rms(broyden)= 0.22663E-02 rms(prec ) = 0.29579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2807 3.4529 2.5429 2.5429 1.1111 1.1111 0.9307 0.9307 1.1614 1.0961 0.8569 0.8569 0.6266 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36763.90478455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39853127 PAW double counting = 34913.56297825 -34243.99438121 entropy T*S EENTRO = -0.01929322 eigenvalues EBANDS = -2569.42742339 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39303539 eV energy without entropy = -444.37374217 energy(sigma->0) = -444.38660432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1544 total energy-change (2. order) :-0.8165674E-03 (-0.5183726E-05) number of electron 325.9999634 magnetization augmentation part 9.1462174 magnetization Broyden mixing: rms(total) = 0.16174E-02 rms(broyden)= 0.16162E-02 rms(prec ) = 0.21404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 4.1902 2.7785 2.4828 1.7667 1.2923 1.2923 0.9566 0.9566 1.0846 0.9082 0.9082 0.8540 0.6269 0.3547 0.3547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.01875718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39805359 PAW double counting = 34918.00089346 -34248.43296621 entropy T*S EENTRO = -0.01932416 eigenvalues EBANDS = -2569.31308894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39385196 eV energy without entropy = -444.37452780 energy(sigma->0) = -444.38741058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.9952572E-03 (-0.1643090E-04) number of electron 325.9999634 magnetization augmentation part 9.1466139 magnetization Broyden mixing: rms(total) = 0.17031E-02 rms(broyden)= 0.17007E-02 rms(prec ) = 0.18945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 4.3902 2.7117 2.7117 1.5664 1.5664 1.0810 1.0810 0.9545 0.9545 0.3547 0.3547 1.0702 0.8817 0.8817 0.6271 0.7109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.24763870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39760342 PAW double counting = 34921.06871163 -34251.50105105 entropy T*S EENTRO = -0.01930861 eigenvalues EBANDS = -2569.08450137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39484722 eV energy without entropy = -444.37553861 energy(sigma->0) = -444.38841101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.1670037E-03 (-0.2010708E-05) number of electron 325.9999634 magnetization augmentation part 9.1460847 magnetization Broyden mixing: rms(total) = 0.97341E-03 rms(broyden)= 0.96974E-03 rms(prec ) = 0.10847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 5.5738 2.8175 2.5829 2.0521 1.1931 1.1931 0.3547 0.3547 1.3066 1.3066 0.9605 0.9605 0.6268 0.9633 0.9633 0.8449 0.8449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.33367630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40001450 PAW double counting = 34923.88370090 -34254.31677542 entropy T*S EENTRO = -0.01935550 eigenvalues EBANDS = -2569.00025987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39501422 eV energy without entropy = -444.37565872 energy(sigma->0) = -444.38856239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.1533007E-03 (-0.4863342E-05) number of electron 325.9999634 magnetization augmentation part 9.1464819 magnetization Broyden mixing: rms(total) = 0.14836E-02 rms(broyden)= 0.14802E-02 rms(prec ) = 0.16070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 6.2417 2.9888 2.2828 2.2828 1.2371 1.2371 0.3547 0.3547 1.0104 1.0104 0.9513 0.9513 1.0824 1.0824 0.6269 0.8434 0.8434 0.8471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.39207971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39921945 PAW double counting = 34923.01505736 -34253.44673427 entropy T*S EENTRO = -0.01930057 eigenvalues EBANDS = -2568.94266725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39516752 eV energy without entropy = -444.37586696 energy(sigma->0) = -444.38873400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2339144E-04 (-0.6923136E-06) number of electron 325.9999634 magnetization augmentation part 9.1466314 magnetization Broyden mixing: rms(total) = 0.14490E-02 rms(broyden)= 0.14488E-02 rms(prec ) = 0.15767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5007 6.8148 3.1076 2.3328 2.3328 1.4638 1.3068 1.3068 1.0063 1.0063 0.3547 0.3547 0.9602 0.9602 0.6269 1.0420 0.9368 0.9368 0.8881 0.7742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.38678621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39806456 PAW double counting = 34921.92914275 -34252.36072066 entropy T*S EENTRO = -0.01929822 eigenvalues EBANDS = -2568.94693059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39519091 eV energy without entropy = -444.37589269 energy(sigma->0) = -444.38875817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.4692190E-04 (-0.8257032E-06) number of electron 325.9999634 magnetization augmentation part 9.1464425 magnetization Broyden mixing: rms(total) = 0.60199E-03 rms(broyden)= 0.59797E-03 rms(prec ) = 0.65573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4740 6.8712 3.1548 2.3286 2.3116 1.0572 1.0572 1.2691 1.2691 1.3350 1.3350 0.3547 0.3547 0.9647 0.9647 0.9286 0.9286 0.6269 0.8250 0.7710 0.7710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.40691773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39832197 PAW double counting = 34922.19564688 -34252.62752680 entropy T*S EENTRO = -0.01933233 eigenvalues EBANDS = -2568.92676728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39523784 eV energy without entropy = -444.37590550 energy(sigma->0) = -444.38879372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1778556E-04 (-0.3777853E-06) number of electron 325.9999634 magnetization augmentation part 9.1461773 magnetization Broyden mixing: rms(total) = 0.27499E-03 rms(broyden)= 0.26586E-03 rms(prec ) = 0.29886E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 7.1100 3.2295 2.6319 2.1597 1.7899 0.9848 0.9848 1.3262 1.3262 0.3547 0.3547 1.1376 1.1376 0.9561 0.9561 1.0568 0.6269 0.8931 0.8931 0.8704 0.7578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.41350840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39859230 PAW double counting = 34922.36494965 -34252.79704670 entropy T*S EENTRO = -0.01936072 eigenvalues EBANDS = -2568.92021921 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39525562 eV energy without entropy = -444.37589490 energy(sigma->0) = -444.38880205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2873943E-04 (-0.1875117E-06) number of electron 325.9999634 magnetization augmentation part 9.1461517 magnetization Broyden mixing: rms(total) = 0.31275E-03 rms(broyden)= 0.31210E-03 rms(prec ) = 0.33803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5214 7.3191 3.4781 2.7022 2.2257 2.2257 1.0263 1.0263 1.2206 1.2206 0.3547 0.3547 1.1640 1.1640 0.9607 0.9607 1.0046 1.0046 0.6269 0.9421 0.8413 0.8413 0.8062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.42648036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39868101 PAW double counting = 34922.34698040 -34252.77905236 entropy T*S EENTRO = -0.01936367 eigenvalues EBANDS = -2568.90738685 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39528436 eV energy without entropy = -444.37592069 energy(sigma->0) = -444.38882980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1191323E-04 (-0.7478600E-07) number of electron 325.9999634 magnetization augmentation part 9.1462046 magnetization Broyden mixing: rms(total) = 0.16978E-03 rms(broyden)= 0.16949E-03 rms(prec ) = 0.18336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 7.2759 3.6042 2.7905 2.3172 2.0901 1.0698 1.0698 1.2723 1.2723 0.3547 0.3547 1.0839 1.0839 0.9566 0.9566 1.1048 1.1048 0.6269 0.8928 0.8928 0.8603 0.7882 0.7882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.43246618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39858108 PAW double counting = 34922.20062169 -34252.63256082 entropy T*S EENTRO = -0.01935736 eigenvalues EBANDS = -2568.90145215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39529627 eV energy without entropy = -444.37593891 energy(sigma->0) = -444.38884382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5193586E-05 (-0.1250679E-06) number of electron 325.9999634 magnetization augmentation part 9.1462046 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22047.10946326 -Hartree energ DENC = -36764.43556285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39859689 PAW double counting = 34922.18289189 -34252.61473602 entropy T*S EENTRO = -0.01935554 eigenvalues EBANDS = -2568.89847330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39530147 eV energy without entropy = -444.37594593 energy(sigma->0) = -444.38884962 -------------------------------------------------------------------------------------------------------- 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 -89.5906 2 -89.6327 3 -89.5890 4 -89.6020 5 -89.7247 6 -89.7408 7 -89.4626 8 -89.9359 9 -89.4626 10 -89.9285 11 -90.5382 12 -89.5645 13 -89.6064 14 -89.5711 15 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0.127E-02 0.316E-02 0.176E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50082 7.77610 0.68516 -0.000306 0.000188 0.009274 6.50184 9.75608 4.82071 -0.006399 -0.013344 0.001406 0.75269 7.77396 2.09361 -0.004147 -0.003607 -0.007606 0.75267 9.70487 3.44747 -0.010408 -0.021525 0.001740 6.55066 13.69715 4.72280 -0.016201 0.014999 0.002405 0.78784 13.60426 3.33598 0.021629 0.007570 0.031201 6.51862 11.61180 0.70182 -0.014566 -0.014585 -0.004195 6.47404 5.80362 4.79105 -0.000670 0.000290 -0.000903 0.76047 11.60610 2.09142 0.019171 -0.011832 0.018409 0.72611 5.78529 3.40498 -0.000478 0.005885 -0.003684 2.57666 16.61884 5.69427 0.012152 -0.013232 0.015840 6.50316 7.79028 6.11806 0.000996 -0.000795 -0.004097 6.50874 9.71502 10.17612 0.000023 -0.030691 -0.002332 0.75665 7.79980 7.51573 -0.002758 -0.012687 -0.006773 0.76028 9.77627 8.80183 0.005668 -0.013574 0.001834 6.52138 13.60695 10.28669 0.013929 -0.010170 -0.008434 0.77264 13.70596 8.92864 0.005494 -0.008936 -0.011876 6.51395 11.75066 6.10013 -0.005315 -0.008443 0.012613 6.47416 5.78414 10.21507 0.004070 0.011470 0.006610 0.75707 11.77014 7.51298 -0.001471 0.020032 0.014791 0.72770 5.80562 8.83159 -0.000900 -0.000847 0.001970 2.66762 7.77296 0.68542 0.008598 0.001974 0.008666 2.67107 9.75038 4.81550 0.002971 -0.003691 -0.006566 4.58416 7.77447 2.09228 0.003614 0.004922 -0.001663 4.58866 9.70812 3.44406 0.012563 -0.017546 -0.007918 2.71611 13.64490 4.68893 0.008479 -0.027657 -0.003383 4.64675 13.61378 3.33676 -0.037775 0.008792 0.033143 2.67968 11.59800 0.72369 0.010177 0.002382 -0.024334 2.64239 5.80147 4.79015 0.006077 -0.004395 -0.002534 4.60865 11.61225 2.08675 -0.018583 0.012082 0.037055 4.55792 5.78607 3.40459 0.005487 0.009285 -0.005597 2.67068 7.78823 6.11512 -0.000903 -0.016659 0.004741 2.67358 9.71189 10.17966 0.000557 -0.014868 0.007533 4.58603 7.79218 7.51393 0.005374 -0.010156 -0.003196 4.59103 9.76151 8.80557 -0.002987 -0.007190 0.006205 2.67503 13.58540 10.31076 0.003286 -0.000033 -0.008412 4.58454 13.63613 8.94633 -0.017710 0.022454 -0.016240 2.67281 11.73236 6.10830 0.005682 0.026854 -0.002219 2.64243 5.78263 10.21629 0.000705 0.004544 0.007014 4.59492 11.74044 7.50281 0.003590 0.011880 0.012184 4.55779 5.80271 8.83162 0.002592 -0.006478 0.002753 4.59348 16.65701 8.05770 0.025211 -0.018048 -0.040364 2.72860 15.00086 5.63501 0.047557 0.011703 -0.015912 0.85225 14.93421 2.30263 -0.007843 -0.005920 -0.002433 2.55945 4.50355 5.86645 -0.001293 -0.003124 0.003880 0.64192 4.47645 2.34129 0.000787 0.002074 0.000677 2.77394 14.91067 0.50591 0.010580 -0.003212 0.015504 0.91739 15.14235 8.11389 -0.016287 -0.028081 0.023817 2.55853 4.47594 0.44487 -0.000468 -0.003366 -0.000127 0.64411 4.51512 7.74612 -0.001290 0.000600 -0.000829 6.50070 15.06135 5.66299 -0.098574 -0.109326 -0.026542 4.70482 14.93339 2.29352 -0.001177 -0.013008 -0.005564 6.39004 4.50692 5.86885 0.000362 0.000019 0.001886 4.47481 4.47705 2.34101 0.000976 0.002367 0.001439 6.60281 14.93650 0.48087 -0.007749 -0.000769 0.007606 4.54658 15.03255 8.06559 -0.029274 -0.034363 -0.003235 6.39058 4.47754 0.44411 0.001414 0.004907 -0.002494 4.47475 4.51145 7.74748 -0.000884 -0.006174 -0.001074 0.08840 15.02566 1.64776 -0.003800 0.010223 0.004959 7.15054 4.42444 6.52117 0.003387 -0.000138 0.001350 1.40015 4.38896 1.68866 0.002411 0.001942 0.001450 2.00766 15.03185 1.15183 0.001488 -0.012377 -0.008380 0.15974 15.74928 8.00591 -0.061170 0.004319 0.008570 7.14852 4.39106 1.09742 0.000431 0.001901 -0.001856 1.40515 4.42832 7.09494 0.002783 0.002295 0.000826 7.20727 15.73628 5.61765 0.058088 0.072010 -0.017376 3.92969 15.02923 1.65105 0.007236 0.003472 0.011295 3.31954 4.41962 6.51880 0.003085 0.002328 0.001795 5.23281 4.39084 1.68791 0.000848 0.000608 0.001301 5.83684 15.03776 1.13445 0.003055 0.008282 -0.001111 3.31666 4.38991 1.09791 0.001602 0.000738 -0.000596 5.23573 4.42755 7.09580 0.002679 -0.000600 -0.000171 3.46118 18.33212 6.95991 -0.000804 -0.020495 -0.009878 3.51678 17.29016 6.92213 -0.047458 0.036618 0.021098 6.13422 17.06203 7.80177 -0.023771 -0.000649 0.020922 2.89212 17.23332 4.25617 0.055999 -0.014141 -0.015255 4.29458 17.22043 9.52275 -0.004820 -0.006577 -0.015926 0.99491 16.92374 5.87123 0.013423 0.045274 -0.014203 3.39365 20.06486 7.06605 0.023564 0.035326 -0.033323 4.40917 19.85738 5.80056 0.018385 0.140701 -0.017156 ----------------------------------------------------------------------------------- total drift: 0.039427 0.021026 -0.010592 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3953014676 eV energy without entropy= -444.3759459281 energy(sigma->0) = -444.38884962 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.057 1.705 2 0.723 0.925 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.926 0.163 1.793 6 0.709 0.929 0.151 1.789 7 0.725 0.942 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.725 0.943 0.060 1.728 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.066 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.923 0.060 1.707 16 0.709 0.930 0.152 1.791 17 0.705 0.924 0.163 1.792 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.711 24 0.724 0.924 0.057 1.705 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.165 1.788 27 0.710 0.926 0.151 1.787 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.716 34 0.725 0.927 0.057 1.709 35 0.723 0.925 0.061 1.709 36 0.709 0.932 0.152 1.794 37 0.704 0.920 0.167 1.791 38 0.724 0.922 0.056 1.703 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.486 2.070 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.941 0.010 4.196 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.978 0.005 4.219 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 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 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 0.136 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 0.144 0.004 0.000 0.149 74 0.959 2.264 0.008 3.232 75 1.472 3.753 0.005 5.230 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.471 3.756 0.005 5.232 79 1.503 3.557 0.004 5.064 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.82 110.41 5.01 177.24 total amount of memory used by VASP MPI-rank0 810213. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9198. 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): 772.579 User time (sec): 770.807 System time (sec): 1.772 Elapsed time (sec): 772.620 Maximum memory used (kb): 1578884. Average memory used (kb): N/A Minor page faults: 173725 Major page faults: 0 Voluntary context switches: 8532