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 20:57:17 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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.36 23 2.36 5 0.861 0.543 0.439- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37 7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.34 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.353 0.659 0.517- 76 1.62 80 1.68 43 1.71 74 1.73 78 1.79 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.543 0.821- 48 1.62 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.350 0.386 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.541 0.435- 43 1.62 6 2.37 27 2.38 38 2.38 27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.38 28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 29 2.37 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 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39 42 0.588 0.663 0.746- 75 1.60 77 1.60 56 1.67 74 1.69 43 0.339 0.592 0.525- 26 1.62 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.605 0.780- 63 1.00 17 1.62 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.02 16 1.67 56 0.593 0.597 0.745- 37 1.63 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.112 0.626 0.702- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.949 0.623 0.530- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.436 0.754 0.655- 79 0.97 74 0.441 0.689 0.646- 42 1.69 11 1.73 75 0.783 0.681 0.719- 42 1.60 76 0.266 0.683 0.393- 11 1.62 77 0.547 0.679 0.886- 42 1.60 78 0.141 0.661 0.585- 11 1.79 79 0.437 0.792 0.659- 73 0.97 80 0.553 0.660 0.452- 11 1.68 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) 0.849658700 0.307890770 0.062613740 0.850220170 0.385219720 0.444442580 0.099583540 0.307608150 0.192679710 0.099925660 0.383578110 0.318014260 0.860873990 0.542556410 0.439446340 0.104412300 0.537945630 0.304946070 0.849024010 0.458874860 0.065988600 0.845903050 0.229938130 0.442292410 0.099896700 0.458734180 0.193038360 0.095659570 0.229163600 0.313661630 0.352896480 0.659158750 0.516985820 0.850094300 0.308155040 0.565182270 0.849901740 0.384478350 0.938593580 0.100019780 0.309578460 0.694567630 0.100776080 0.388287640 0.812581850 0.852043040 0.537689260 0.951203810 0.103311260 0.543365060 0.820844850 0.851185580 0.464287440 0.560699290 0.846007450 0.229249660 0.942599560 0.101390450 0.466949780 0.690644920 0.096254060 0.230450880 0.814937220 0.349507720 0.307914320 0.062675620 0.349999230 0.385500620 0.444314930 0.599565950 0.308059520 0.192591540 0.600292350 0.383976450 0.318440640 0.353639110 0.541228910 0.434714010 0.608983640 0.541298930 0.310498370 0.353302090 0.458757270 0.068507360 0.345565810 0.229806790 0.442132620 0.602984480 0.460584920 0.197984540 0.595796180 0.229614430 0.313877730 0.349167410 0.308214750 0.564463730 0.350715880 0.384701470 0.939625710 0.599278560 0.308704990 0.693562710 0.599922830 0.386825710 0.812307970 0.353643560 0.537022420 0.953516370 0.600569510 0.541605620 0.819073570 0.351374970 0.464384600 0.560377590 0.346225690 0.229245390 0.942753080 0.600958560 0.465108570 0.690992600 0.595994450 0.229961050 0.814593470 0.587566060 0.663050650 0.745921350 0.338727830 0.592014770 0.524822640 0.112881570 0.589547990 0.208318990 0.334893810 0.178260420 0.540424350 0.084606270 0.177432320 0.215923360 0.364051110 0.589269980 0.046987060 0.110282900 0.604610740 0.779628220 0.334864800 0.177740840 0.041078750 0.084960390 0.179912640 0.713906950 0.875392100 0.590724660 0.539249800 0.617129990 0.591287890 0.209635750 0.834645110 0.178469320 0.540777200 0.585008360 0.177980260 0.215838770 0.861220070 0.590051030 0.044507410 0.593413630 0.597249630 0.744555140 0.834874820 0.177733390 0.040895460 0.584845560 0.179140790 0.714344640 0.012362300 0.594243270 0.149047320 0.933788140 0.175264410 0.601019820 0.183603530 0.173860620 0.155804950 0.263579510 0.594199310 0.106758140 0.112433130 0.625701660 0.701665480 0.933893830 0.174038460 0.100964060 0.184516670 0.176016060 0.654201330 0.948947130 0.622590270 0.530112470 0.514631840 0.595649550 0.151957040 0.433983320 0.174749480 0.600561120 0.684013080 0.174371440 0.155723520 0.761990790 0.594741280 0.105777690 0.433861270 0.174196860 0.101215200 0.684156880 0.175542950 0.654325090 0.435780190 0.753605190 0.655072620 0.441482660 0.688986650 0.646499300 0.783284250 0.681135470 0.718530040 0.266407720 0.683371310 0.393131920 0.547100180 0.678870460 0.886062830 0.140811310 0.661349570 0.584988000 0.436962860 0.791965020 0.659140850 0.552561830 0.659831060 0.451908100 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) 0.84965870 0.30789077 0.06261374 0.85022017 0.38521972 0.44444258 0.09958354 0.30760815 0.19267971 0.09992566 0.38357811 0.31801426 0.86087399 0.54255641 0.43944634 0.10441230 0.53794563 0.30494607 0.84902401 0.45887486 0.06598860 0.84590305 0.22993813 0.44229241 0.09989670 0.45873418 0.19303836 0.09565957 0.22916360 0.31366163 0.35289648 0.65915875 0.51698582 0.85009430 0.30815504 0.56518227 0.84990174 0.38447835 0.93859358 0.10001978 0.30957846 0.69456763 0.10077608 0.38828764 0.81258185 0.85204304 0.53768926 0.95120381 0.10331126 0.54336506 0.82084485 0.85118558 0.46428744 0.56069929 0.84600745 0.22924966 0.94259956 0.10139045 0.46694978 0.69064492 0.09625406 0.23045088 0.81493722 0.34950772 0.30791432 0.06267562 0.34999923 0.38550062 0.44431493 0.59956595 0.30805952 0.19259154 0.60029235 0.38397645 0.31844064 0.35363911 0.54122891 0.43471401 0.60898364 0.54129893 0.31049837 0.35330209 0.45875727 0.06850736 0.34556581 0.22980679 0.44213262 0.60298448 0.46058492 0.19798454 0.59579618 0.22961443 0.31387773 0.34916741 0.30821475 0.56446373 0.35071588 0.38470147 0.93962571 0.59927856 0.30870499 0.69356271 0.59992283 0.38682571 0.81230797 0.35364356 0.53702242 0.95351637 0.60056951 0.54160562 0.81907357 0.35137497 0.46438460 0.56037759 0.34622569 0.22924539 0.94275308 0.60095856 0.46510857 0.69099260 0.59599445 0.22996105 0.81459347 0.58756606 0.66305065 0.74592135 0.33872783 0.59201477 0.52482264 0.11288157 0.58954799 0.20831899 0.33489381 0.17826042 0.54042435 0.08460627 0.17743232 0.21592336 0.36405111 0.58926998 0.04698706 0.11028290 0.60461074 0.77962822 0.33486480 0.17774084 0.04107875 0.08496039 0.17991264 0.71390695 0.87539210 0.59072466 0.53924980 0.61712999 0.59128789 0.20963575 0.83464511 0.17846932 0.54077720 0.58500836 0.17798026 0.21583877 0.86122007 0.59005103 0.04450741 0.59341363 0.59724963 0.74455514 0.83487482 0.17773339 0.04089546 0.58484556 0.17914079 0.71434464 0.01236230 0.59424327 0.14904732 0.93378814 0.17526441 0.60101982 0.18360353 0.17386062 0.15580495 0.26357951 0.59419931 0.10675814 0.11243313 0.62570166 0.70166548 0.93389383 0.17403846 0.10096406 0.18451667 0.17601606 0.65420133 0.94894713 0.62259027 0.53011247 0.51463184 0.59564955 0.15195704 0.43398332 0.17474948 0.60056112 0.68401308 0.17437144 0.15572352 0.76199079 0.59474128 0.10577769 0.43386127 0.17419686 0.10121520 0.68415688 0.17554295 0.65432509 0.43578019 0.75360519 0.65507262 0.44148266 0.68898665 0.64649930 0.78328425 0.68113547 0.71853004 0.26640772 0.68337131 0.39313192 0.54710018 0.67887046 0.88606283 0.14081131 0.66134957 0.58498800 0.43696286 0.79196502 0.65914085 0.55256183 0.65983106 0.45190810 position of ions in cartesian coordinates (Angst): 6.51101958 7.79770322 0.67856138 6.51532218 9.75615167 4.81653979 0.76311863 7.79054553 2.08812011 0.76574033 9.71457593 3.44640322 6.59696347 13.74089215 4.76239424 0.80012190 13.62411861 3.30477985 6.50615589 11.62155648 0.71513562 6.48223966 5.82345907 4.79323784 0.76551840 11.61799359 2.09200690 0.73304885 5.80384317 3.39923264 2.70428102 16.69398633 5.60270975 6.51435763 7.80439617 6.12502721 6.51288202 9.73737559 10.17178266 0.76646158 7.84044599 7.52720999 0.77225718 9.83385043 8.80616078 6.52929102 13.61762574 10.30844300 0.79168452 13.76137218 8.89570906 6.52272022 11.75863656 6.07644399 6.48303969 5.80602274 10.21519651 0.77696516 11.82606352 7.48469857 0.73760449 5.83644508 8.83168654 2.67831261 7.79829965 0.67923199 2.68207910 9.76326580 4.81515642 4.59453383 7.80197702 2.08716459 4.60010031 9.72466437 3.45102401 2.70997186 13.70727162 4.71110875 4.66670253 13.70904496 3.36495157 2.70738925 11.61857837 0.74243207 2.64810536 5.82013272 4.79150616 4.62073037 11.66486580 2.14560994 4.56564571 5.81526098 3.40157457 2.67570478 7.80590840 6.11724020 2.68757086 9.74302637 10.18296812 4.59233153 7.81832432 7.51631941 4.59726864 9.79682530 8.80319267 2.71000596 13.60073721 10.33350482 4.60222421 13.71681225 8.87651324 2.69262153 11.76109726 6.07295764 2.65316209 5.80591460 10.21686024 4.60520554 11.77943267 7.48846646 4.56716507 5.82403954 8.82796123 4.50257747 16.79255337 8.08374361 2.59570523 14.99348447 5.68763940 0.86502276 14.93101030 2.25760706 2.56632476 4.51465905 5.85671919 0.64834631 4.49368642 2.34001759 2.78976006 14.92396937 0.50921099 0.84510889 15.31249252 8.44903372 2.56610245 4.50150006 0.44518109 0.65105996 4.55650350 7.73679523 6.70821720 14.96081088 5.84399029 4.72912883 14.97507536 2.27187713 6.39596894 4.51994969 5.86054312 4.48297756 4.50756366 2.33910087 6.59961552 14.94375040 0.48233837 4.54738799 15.12606358 8.06893764 6.39772923 4.50131138 0.44319473 4.48173001 4.53695548 7.74153859 0.09473354 15.04992390 1.61526456 7.15571190 4.43878150 6.51340805 1.40697221 4.40322883 1.68849875 2.01983614 15.04881056 1.15696572 0.86158632 15.84664538 7.60413124 7.15652181 4.40773285 1.09417377 1.41396969 4.45781794 7.08974991 7.27187675 15.76784570 5.74496667 3.94367525 15.08553963 1.64679795 3.32565758 4.42574028 6.50843700 5.24166063 4.41616596 1.68761627 5.83921162 15.06253661 1.14634033 3.32472230 4.41174452 1.09689544 5.24276259 4.44583586 7.09109112 3.33942717 19.08595576 7.09919230 3.38312577 17.44941370 7.00628100 6.00238554 17.25057314 7.78689686 2.04150900 17.30719847 4.26047283 4.19248339 17.19320904 9.60249327 1.07905115 16.74947148 6.33966705 3.34849009 20.05746449 7.14328077 4.23433656 16.71101339 4.89744558 -------------------------------------------------------------------------------------------------------- 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 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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 2350 Maximum index for augmentation-charges 4216 (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) : 0.2096874E+04 (-0.1161128E+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 = 24094.30005322 -Hartree energ DENC = -38268.55469639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24763838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00517472 eigenvalues EBANDS = -539.21164691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.87387590 eV energy without entropy = 2096.86870118 energy(sigma->0) = 2096.87215100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2239840E+04 (-0.2149731E+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 = 24094.30005322 -Hartree energ DENC = -38268.55469639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24763838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01434428 eigenvalues EBANDS = -2779.06125688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.96656451 eV energy without entropy = -142.98090879 energy(sigma->0) = -142.97134593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3234736E+03 (-0.3201560E+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 = 24094.30005322 -Hartree energ DENC = -38268.55469639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24763838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01542691 eigenvalues EBANDS = -3102.50511731 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.44019612 eV energy without entropy = -466.42476921 energy(sigma->0) = -466.43505381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1275981E+02 (-0.1270926E+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 = 24094.30005322 -Hartree energ DENC = -38268.55469639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24763838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01643778 eigenvalues EBANDS = -3115.26391305 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.20000274 eV energy without entropy = -479.18356495 energy(sigma->0) = -479.19452348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4691283E+00 (-0.4688863E+00) number of electron 325.9999784 magnetization augmentation part 12.2064981 magnetization Broyden mixing: rms(total) = 0.42705E+01 rms(broyden)= 0.42671E+01 rms(prec ) = 0.44539E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38268.55469639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24763838 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01646275 eigenvalues EBANDS = -3115.73301637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.66913103 eV energy without entropy = -479.65266828 energy(sigma->0) = -479.66364344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3251040E+02 (-0.1424007E+02) number of electron 325.9999816 magnetization augmentation part 9.4550292 magnetization Broyden mixing: rms(total) = 0.27138E+01 rms(broyden)= 0.27119E+01 rms(prec ) = 0.27748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38673.92450677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.48104091 PAW double counting = 19898.13196620 -19229.15071653 entropy T*S EENTRO = 0.00954034 eigenvalues EBANDS = -2697.88798594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.15873436 eV energy without entropy = -447.16827470 energy(sigma->0) = -447.16191448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1922236E+01 (-0.7503713E+01) number of electron 325.9999823 magnetization augmentation part 9.1044688 magnetization Broyden mixing: rms(total) = 0.13673E+01 rms(broyden)= 0.13655E+01 rms(prec ) = 0.14344E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9932 1.1935 0.7929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38729.85030210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.51943752 PAW double counting = 26880.92694482 -26211.99929578 entropy T*S EENTRO = -0.01529505 eigenvalues EBANDS = -2647.84438768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.08097085 eV energy without entropy = -449.06567580 energy(sigma->0) = -449.07587250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2797739E+01 (-0.8253973E+00) number of electron 325.9999820 magnetization augmentation part 9.0856151 magnetization Broyden mixing: rms(total) = 0.86896E+00 rms(broyden)= 0.86723E+00 rms(prec ) = 0.92311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0487 1.4501 1.1610 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38737.51372011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.04790087 PAW double counting = 30803.36015636 -30134.00693943 entropy T*S EENTRO = -0.02230913 eigenvalues EBANDS = -2640.33024819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28323221 eV energy without entropy = -446.26092307 energy(sigma->0) = -446.27579583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5672540E+00 (-0.1538097E+01) number of electron 325.9999819 magnetization augmentation part 9.4110681 magnetization Broyden mixing: rms(total) = 0.49087E+00 rms(broyden)= 0.48792E+00 rms(prec ) = 0.56854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1441 2.1929 0.9659 0.9659 0.4516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38756.93512998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.72160621 PAW double counting = 33128.57051144 -32459.09013754 entropy T*S EENTRO = -0.00698619 eigenvalues EBANDS = -2623.29227757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.85048621 eV energy without entropy = -446.84350002 energy(sigma->0) = -446.84815748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.8404917E+00 (-0.6785073E-01) number of electron 325.9999819 magnetization augmentation part 9.2042713 magnetization Broyden mixing: rms(total) = 0.32276E+00 rms(broyden)= 0.32046E+00 rms(prec ) = 0.35556E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 2.2618 1.0745 1.0745 0.8733 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.78059407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52292557 PAW double counting = 34952.24766815 -34283.01479675 entropy T*S EENTRO = -0.05248080 eigenvalues EBANDS = -2598.11464401 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00999449 eV energy without entropy = -445.95751369 energy(sigma->0) = -445.99250089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1252253E+00 (-0.2423965E+00) number of electron 325.9999820 magnetization augmentation part 9.3226718 magnetization Broyden mixing: rms(total) = 0.41241E+00 rms(broyden)= 0.41004E+00 rms(prec ) = 0.48185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1017 2.2966 1.5220 0.9499 0.9499 0.5441 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38789.10254917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95692691 PAW double counting = 34999.98363736 -34330.70072186 entropy T*S EENTRO = 0.01438821 eigenvalues EBANDS = -2593.46882865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13521977 eV energy without entropy = -446.14960798 energy(sigma->0) = -446.14001584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1182031E+00 (-0.1985055E+00) number of electron 325.9999820 magnetization augmentation part 9.1357005 magnetization Broyden mixing: rms(total) = 0.30344E+00 rms(broyden)= 0.30015E+00 rms(prec ) = 0.34166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 2.3697 2.3697 0.9787 0.9787 0.9546 0.5041 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38787.61123175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14141739 PAW double counting = 34991.12027473 -34321.79538187 entropy T*S EENTRO = -0.05130454 eigenvalues EBANDS = -2595.00271809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01701671 eV energy without entropy = -445.96571217 energy(sigma->0) = -445.99991519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.3115759E-01 (-0.1482158E+00) number of electron 325.9999820 magnetization augmentation part 9.3177931 magnetization Broyden mixing: rms(total) = 0.33743E+00 rms(broyden)= 0.33533E+00 rms(prec ) = 0.39083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.4305 2.4305 0.9648 0.9648 0.9025 0.6817 0.4739 0.2947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38785.05141131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88116053 PAW double counting = 34678.36148500 -34008.87580513 entropy T*S EENTRO = -0.02311142 eigenvalues EBANDS = -2597.52241938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04817430 eV energy without entropy = -446.02506288 energy(sigma->0) = -446.04047049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.7889053E-01 (-0.4247220E-01) number of electron 325.9999819 magnetization augmentation part 9.2274124 magnetization Broyden mixing: rms(total) = 0.45907E-01 rms(broyden)= 0.40797E-01 rms(prec ) = 0.46770E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1401 2.4642 2.4642 1.2041 0.9398 0.9398 0.7452 0.7452 0.4665 0.2922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38784.05987754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97897141 PAW double counting = 34670.01610709 -34000.52679835 entropy T*S EENTRO = -0.07682966 eigenvalues EBANDS = -2598.48278413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96928377 eV energy without entropy = -445.89245411 energy(sigma->0) = -445.94367388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.8411388E-02 (-0.1650442E-02) number of electron 325.9999819 magnetization augmentation part 9.2234614 magnetization Broyden mixing: rms(total) = 0.48554E-01 rms(broyden)= 0.48314E-01 rms(prec ) = 0.55290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 2.5716 2.5716 1.2628 0.9474 0.9474 0.7489 0.7489 0.7751 0.4724 0.2929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38784.47488791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03607195 PAW double counting = 34669.76083570 -34000.26894971 entropy T*S EENTRO = -0.07927692 eigenvalues EBANDS = -2598.13341568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97769516 eV energy without entropy = -445.89841823 energy(sigma->0) = -445.95126951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.7764878E-04 (-0.5127687E-03) number of electron 325.9999820 magnetization augmentation part 9.2343531 magnetization Broyden mixing: rms(total) = 0.96568E-02 rms(broyden)= 0.93076E-02 rms(prec ) = 0.13241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 2.9330 2.3334 1.7101 0.9820 0.9820 0.8558 0.7079 0.7079 0.6184 0.4646 0.2925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38784.45182022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05532824 PAW double counting = 34635.10948571 -33965.60873406 entropy T*S EENTRO = -0.07854613 eigenvalues EBANDS = -2598.18541377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97777281 eV energy without entropy = -445.89922668 energy(sigma->0) = -445.95159076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2124302E-02 (-0.1557675E-03) number of electron 325.9999820 magnetization augmentation part 9.2291634 magnetization Broyden mixing: rms(total) = 0.11833E-01 rms(broyden)= 0.11817E-01 rms(prec ) = 0.14718E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1793 3.0863 2.2735 2.2735 0.8930 0.8930 0.9592 0.9592 0.7432 0.7432 0.2927 0.4680 0.5674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38784.48176570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08917200 PAW double counting = 34623.97964447 -33954.48262830 entropy T*S EENTRO = -0.07926040 eigenvalues EBANDS = -2598.18698660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97989711 eV energy without entropy = -445.90063670 energy(sigma->0) = -445.95347697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.3479734E-02 (-0.8031122E-03) number of electron 325.9999820 magnetization augmentation part 9.2425523 magnetization Broyden mixing: rms(total) = 0.44050E-01 rms(broyden)= 0.43873E-01 rms(prec ) = 0.51346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2293 3.4711 2.3164 2.3164 1.2487 0.9604 0.9604 0.9234 0.9234 0.7406 0.7406 0.2927 0.4703 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38784.26959617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08544331 PAW double counting = 34612.48323904 -33942.99133276 entropy T*S EENTRO = -0.07805221 eigenvalues EBANDS = -2598.39500547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98337684 eV energy without entropy = -445.90532463 energy(sigma->0) = -445.95735944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) :-0.2140418E-02 (-0.1560826E-02) number of electron 325.9999820 magnetization augmentation part 9.2211091 magnetization Broyden mixing: rms(total) = 0.42003E-01 rms(broyden)= 0.41609E-01 rms(prec ) = 0.48035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 3.1147 2.5909 2.5909 1.8010 0.9222 0.9222 0.9764 0.9764 0.7853 0.7853 0.2927 0.4735 0.6063 0.6063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.56546366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08266735 PAW double counting = 34609.42119846 -33939.92840008 entropy T*S EENTRO = -0.07849634 eigenvalues EBANDS = -2599.09895042 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98551726 eV energy without entropy = -445.90702092 energy(sigma->0) = -445.95935181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.6314022E-03 (-0.1384720E-03) number of electron 325.9999820 magnetization augmentation part 9.2320659 magnetization Broyden mixing: rms(total) = 0.67316E-02 rms(broyden)= 0.65259E-02 rms(prec ) = 0.74424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2850 3.8031 2.7817 2.1960 2.1960 0.9852 0.9852 0.9949 0.9949 0.7924 0.7924 0.2927 0.7111 0.7111 0.4726 0.5659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.31440584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06816568 PAW double counting = 34611.80590923 -33942.31004744 entropy T*S EENTRO = -0.07868143 eigenvalues EBANDS = -2599.33901629 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98614866 eV energy without entropy = -445.90746723 energy(sigma->0) = -445.95992152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1131136E-02 (-0.4670598E-04) number of electron 325.9999820 magnetization augmentation part 9.2326640 magnetization Broyden mixing: rms(total) = 0.35137E-02 rms(broyden)= 0.34877E-02 rms(prec ) = 0.40770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3288 4.9405 2.7430 2.4022 1.7296 1.1328 1.1328 1.0313 1.0313 0.8153 0.8153 0.2927 0.7292 0.7292 0.7108 0.4730 0.5517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.25497298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07562945 PAW double counting = 34611.76052555 -33942.26501485 entropy T*S EENTRO = -0.07890278 eigenvalues EBANDS = -2599.40647161 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98727980 eV energy without entropy = -445.90837702 energy(sigma->0) = -445.96097887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5063991E-03 (-0.2688972E-04) number of electron 325.9999820 magnetization augmentation part 9.2331477 magnetization Broyden mixing: rms(total) = 0.68763E-02 rms(broyden)= 0.68343E-02 rms(prec ) = 0.77598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 5.2187 2.9781 2.4007 1.7595 1.1975 1.1975 0.8848 0.8848 0.8985 0.8985 0.2927 0.7817 0.7817 0.7196 0.7196 0.4730 0.5569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.28747736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08169590 PAW double counting = 34615.31554886 -33945.82238086 entropy T*S EENTRO = -0.07894038 eigenvalues EBANDS = -2599.37815977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98778620 eV energy without entropy = -445.90884581 energy(sigma->0) = -445.96147273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.2212712E-03 (-0.4250547E-05) number of electron 325.9999820 magnetization augmentation part 9.2332127 magnetization Broyden mixing: rms(total) = 0.43528E-02 rms(broyden)= 0.43526E-02 rms(prec ) = 0.49237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 5.8187 2.9107 2.3623 1.7942 1.7942 1.0454 1.0454 0.9667 0.9667 0.8232 0.8232 0.2927 0.7732 0.7732 0.6966 0.6966 0.4731 0.5490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.16909944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07660292 PAW double counting = 34616.43668355 -33946.94234161 entropy T*S EENTRO = -0.07897952 eigenvalues EBANDS = -2599.49280080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98800747 eV energy without entropy = -445.90902795 energy(sigma->0) = -445.96168096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.1538834E-03 (-0.7025612E-05) number of electron 325.9999820 magnetization augmentation part 9.2327008 magnetization Broyden mixing: rms(total) = 0.81538E-03 rms(broyden)= 0.75577E-03 rms(prec ) = 0.88131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 6.1722 3.0154 2.3169 2.3169 1.3241 1.3241 1.0175 1.0175 0.9650 0.9650 0.8195 0.8195 0.2927 0.7432 0.7432 0.7717 0.7717 0.4730 0.5559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.09898965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07458007 PAW double counting = 34615.44301673 -33945.94860757 entropy T*S EENTRO = -0.07899301 eigenvalues EBANDS = -2599.56109534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98816135 eV energy without entropy = -445.90916834 energy(sigma->0) = -445.96183035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.1326025E-03 (-0.1059927E-05) number of electron 325.9999820 magnetization augmentation part 9.2324755 magnetization Broyden mixing: rms(total) = 0.91159E-03 rms(broyden)= 0.90496E-03 rms(prec ) = 0.10695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4509 7.1127 3.1881 2.5408 2.5408 1.4505 1.0278 1.0278 0.9924 0.9924 1.1629 1.0498 0.8333 0.8333 0.2927 0.7507 0.7507 0.4730 0.7297 0.7139 0.5548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.08919770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07539080 PAW double counting = 34616.45964920 -33946.96545117 entropy T*S EENTRO = -0.07896852 eigenvalues EBANDS = -2599.57164399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98829395 eV energy without entropy = -445.90932543 energy(sigma->0) = -445.96197111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.9453479E-04 (-0.8761252E-06) number of electron 325.9999820 magnetization augmentation part 9.2323214 magnetization Broyden mixing: rms(total) = 0.79206E-03 rms(broyden)= 0.79182E-03 rms(prec ) = 0.93023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 7.2714 3.2864 2.5712 2.4607 1.5332 1.2014 1.2014 0.9664 0.9664 0.9734 0.9734 0.8357 0.8357 0.2927 0.8807 0.7617 0.7617 0.4730 0.7174 0.7174 0.5539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.07940210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07613778 PAW double counting = 34616.93934537 -33947.44534628 entropy T*S EENTRO = -0.07896071 eigenvalues EBANDS = -2599.58208997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98838849 eV energy without entropy = -445.90942778 energy(sigma->0) = -445.96206825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2054959E-04 (-0.3310046E-06) number of electron 325.9999820 magnetization augmentation part 9.2327329 magnetization Broyden mixing: rms(total) = 0.88525E-03 rms(broyden)= 0.87692E-03 rms(prec ) = 0.10133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4799 7.3851 3.2161 2.8591 2.5188 1.7546 1.7546 1.0461 1.0461 1.1034 1.1034 1.0067 1.0067 0.8284 0.8284 0.2927 0.7648 0.7648 0.4730 0.7556 0.7556 0.7383 0.5546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.08205811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07627155 PAW double counting = 34616.86088042 -33947.36708193 entropy T*S EENTRO = -0.07895237 eigenvalues EBANDS = -2599.57939602 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98840904 eV energy without entropy = -445.90945667 energy(sigma->0) = -445.96209158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3420809E-04 (-0.3734018E-06) number of electron 325.9999820 magnetization augmentation part 9.2324839 magnetization Broyden mixing: rms(total) = 0.35371E-03 rms(broyden)= 0.34936E-03 rms(prec ) = 0.37975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 7.5999 3.8743 2.8531 2.2592 2.2592 1.7008 0.9896 0.9896 1.1277 1.1277 0.9848 0.9848 0.8345 0.8345 0.2927 0.8769 0.8769 0.7600 0.7600 0.4730 0.5547 0.7304 0.7304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.06728953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07625587 PAW double counting = 34616.49879625 -33947.00528229 entropy T*S EENTRO = -0.07896268 eigenvalues EBANDS = -2599.59388829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98844325 eV energy without entropy = -445.90948057 energy(sigma->0) = -445.96212235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1262792E-04 (-0.1380997E-06) number of electron 325.9999820 magnetization augmentation part 9.2323299 magnetization Broyden mixing: rms(total) = 0.70862E-03 rms(broyden)= 0.70718E-03 rms(prec ) = 0.80175E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 7.6479 4.1293 2.8583 2.4026 2.4026 1.5476 1.1635 1.1635 0.9816 0.9816 1.0304 1.0304 0.2927 0.8285 0.8285 0.9394 0.9394 0.4730 0.7727 0.7727 0.5546 0.7354 0.7354 0.7129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.06472671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07654666 PAW double counting = 34616.81220737 -33947.31879472 entropy T*S EENTRO = -0.07896631 eigenvalues EBANDS = -2599.59664959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98845587 eV energy without entropy = -445.90948956 energy(sigma->0) = -445.96213377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4041129E-05 (-0.1139688E-06) number of electron 325.9999820 magnetization augmentation part 9.2323299 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24094.30005322 -Hartree energ DENC = -38783.06414738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07664026 PAW double counting = 34616.81086677 -33947.31737543 entropy T*S EENTRO = -0.07896618 eigenvalues EBANDS = -2599.59740537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98845991 eV energy without entropy = -445.90949373 energy(sigma->0) = -445.96213785 -------------------------------------------------------------------------------------------------------- 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 -89.9427 2 -89.9448 3 -89.9359 4 -89.9271 5 -90.0736 6 -90.0932 7 -89.8169 8 -90.2840 9 -89.8093 10 -90.2763 11 -89.7420 12 -89.9036 13 -89.9431 14 -89.9316 15 -90.0253 16 -90.2445 17 -90.1933 18 -89.9249 19 -90.2702 20 -89.9845 21 -90.2853 22 -89.9388 23 -89.9506 24 -89.9407 25 -89.9176 26 -89.9997 27 -90.1576 28 -89.8116 29 -90.2865 30 -89.8388 31 -90.2786 32 -89.9062 33 -89.9485 34 -89.9171 35 -89.9937 36 -90.2119 37 -90.3148 38 -89.9194 39 -90.2683 40 -89.9828 41 -90.2820 42 -90.0297 43 -76.0729 44 -76.8543 45 -77.0565 46 -77.0566 47 -76.8114 48 -76.2236 49 -77.0566 50 -77.0651 51 -76.3743 52 -76.8399 53 -77.0480 54 -77.0557 55 -76.8431 56 -76.5358 57 -77.0596 58 -77.0530 59 -40.0391 60 -40.3641 61 -40.3922 62 -39.9416 63 -39.3348 64 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-.681E+01 0.320E-03 0.697E-03 0.532E-03 0.105E+02 -.816E+03 -.227E+02 -.102E+02 0.864E+03 0.247E+02 -.289E+00 -.471E+02 -.196E+01 -.183E-04 -.910E-03 -.323E-04 -.240E+03 -.700E+03 0.231E+03 0.273E+03 0.703E+03 -.247E+03 -.330E+02 -.349E+01 0.154E+02 0.160E-03 0.325E-03 0.115E-02 ----------------------------------------------------------------------------------------------- -.749E+02 0.715E+02 0.355E+02 0.568E-13 0.682E-12 0.142E-12 0.749E+02 -.716E+02 -.355E+02 0.491E-04 0.568E-02 0.174E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51102 7.79770 0.67856 0.000978 0.010318 0.002654 6.51532 9.75615 4.81654 -0.001806 0.012261 0.000913 0.76312 7.79055 2.08812 0.002698 0.005882 0.001610 0.76574 9.71458 3.44640 -0.002482 0.004230 0.011219 6.59696 13.74089 4.76239 0.006256 -0.013898 0.003395 0.80012 13.62412 3.30478 0.035596 0.008975 -0.008176 6.50616 11.62156 0.71514 -0.006178 0.007360 -0.004064 6.48224 5.82346 4.79324 -0.001039 -0.005018 -0.002023 0.76552 11.61799 2.09201 -0.000729 -0.020962 -0.029553 0.73305 5.80384 3.39923 0.002652 -0.000502 0.005159 2.70428 16.69399 5.60271 -0.084890 0.035227 0.198870 6.51436 7.80440 6.12503 0.002030 0.000394 0.003900 6.51288 9.73738 10.17178 0.005151 0.007244 -0.012860 0.76646 7.84045 7.52721 0.001609 -0.001230 -0.008082 0.77226 9.83385 8.80616 -0.001321 0.002191 -0.004126 6.52929 13.61763 10.30844 0.011716 0.017001 -0.007196 0.79168 13.76137 8.89571 0.025559 0.249458 -0.073491 6.52272 11.75864 6.07644 0.003588 0.003328 -0.008252 6.48304 5.80602 10.21520 0.002704 -0.001462 -0.003620 0.77697 11.82606 7.48470 -0.005274 -0.019393 -0.010381 0.73760 5.83645 8.83169 0.002339 0.005253 -0.002071 2.67831 7.79830 0.67923 0.003987 -0.002140 0.003976 2.68208 9.76327 4.81516 0.005865 -0.041771 -0.032455 4.59453 7.80198 2.08716 0.000529 0.010471 0.000616 4.60010 9.72466 3.45102 0.007390 0.014885 -0.001087 2.70997 13.70727 4.71111 -0.008677 0.030482 0.067760 4.66670 13.70904 3.36495 -0.021692 0.037229 0.002424 2.70739 11.61858 0.74243 0.014034 -0.005834 0.014804 2.64811 5.82013 4.79151 0.000580 0.002413 -0.006199 4.62073 11.66487 2.14561 0.008689 0.013495 0.001690 4.56565 5.81526 3.40157 0.000828 -0.000233 0.000803 2.67570 7.80591 6.11724 0.000542 -0.017912 0.014467 2.68757 9.74303 10.18297 0.004669 -0.003479 -0.010075 4.59233 7.81832 7.51632 0.003514 0.008484 -0.003101 4.59727 9.79683 8.80319 0.007049 0.009078 -0.003963 2.71001 13.60074 10.33350 0.000940 0.011693 0.015424 4.60222 13.71681 8.87651 -0.013864 0.065603 -0.015749 2.69262 11.76110 6.07296 0.006467 -0.012121 0.015012 2.65316 5.80591 10.21686 0.001612 -0.007719 -0.001397 4.60521 11.77943 7.48847 0.011155 -0.004984 -0.006473 4.56717 5.82404 8.82796 0.001795 0.001394 0.002896 4.50258 16.79255 8.08374 -0.026075 -0.007165 -0.052087 2.59571 14.99348 5.68764 0.003941 -0.042889 -0.082353 0.86502 14.93101 2.25761 0.005554 0.002097 0.013914 2.56632 4.51466 5.85672 -0.000355 0.008981 0.004302 0.64835 4.49369 2.34002 0.002629 0.001516 0.000910 2.78976 14.92397 0.50921 -0.001101 -0.002173 -0.000702 0.84511 15.31249 8.44903 -0.029952 -0.313532 0.227880 2.56610 4.50150 0.44518 0.000595 -0.001521 0.001330 0.65106 4.55650 7.73680 0.001461 0.003051 0.001017 6.70822 14.96081 5.84399 0.039802 0.044288 0.001594 4.72913 14.97508 2.27188 0.013673 -0.021452 0.007138 6.39597 4.51995 5.86054 0.002829 -0.002108 -0.000258 4.48298 4.50756 2.33910 0.002423 -0.002264 0.002349 6.59962 14.94375 0.48234 0.005547 0.006461 -0.009637 4.54739 15.12606 8.06894 -0.016954 0.004006 0.022865 6.39773 4.50131 0.44319 0.001651 -0.001329 -0.001467 4.48173 4.53696 7.74154 0.002415 0.000331 0.001314 0.09473 15.04992 1.61526 -0.013286 0.007075 -0.018116 7.15571 4.43878 6.51341 0.000390 -0.002614 0.000066 1.40697 4.40323 1.68850 0.001351 0.000482 0.001373 2.01984 15.04881 1.15697 -0.015381 0.003453 0.006238 0.86159 15.84665 7.60413 0.100533 0.085428 -0.197917 7.15652 4.40773 1.09417 0.001075 -0.000927 -0.000318 1.41397 4.45782 7.08975 0.002167 0.003983 0.000508 7.27188 15.76785 5.74497 -0.044461 -0.048608 0.026804 3.94368 15.08554 1.64680 0.007021 0.004707 -0.013936 3.32566 4.42574 6.50844 0.001889 0.006710 -0.000601 5.24166 4.41617 1.68762 -0.000212 -0.002111 0.000664 5.83921 15.06254 1.14634 -0.003670 -0.003932 0.010164 3.32472 4.41174 1.09690 0.001988 -0.001132 0.000324 5.24276 4.44584 7.09109 0.002341 -0.000460 0.002358 3.33943 19.08596 7.09919 -0.047406 -0.161768 -0.051612 3.38313 17.44941 7.00628 0.012390 -0.064629 0.057989 6.00239 17.25057 7.78690 -0.050534 0.044260 0.010751 2.04151 17.30720 4.26047 -0.107782 0.055803 0.022945 4.19248 17.19321 9.60249 -0.012793 -0.000631 -0.073075 1.07905 16.74947 6.33967 -0.000207 -0.045044 0.010289 3.34849 20.05746 7.14328 0.000722 0.284797 0.045207 4.23434 16.71101 4.89745 0.121218 -0.256834 -0.091415 ----------------------------------------------------------------------------------- total drift: 0.030628 -0.030995 0.059322 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9884599146 eV energy without entropy= -445.9094937331 energy(sigma->0) = -445.96213785 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.725 0.925 0.057 1.706 4 0.723 0.934 0.062 1.719 5 0.705 0.919 0.173 1.797 6 0.714 0.920 0.153 1.787 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.597 0.893 0.458 1.947 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.718 0.903 0.153 1.775 17 0.708 0.903 0.182 1.793 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.061 1.714 24 0.725 0.924 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.706 0.925 0.183 1.814 27 0.714 0.904 0.152 1.770 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.924 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.718 0.906 0.154 1.779 37 0.707 0.903 0.176 1.786 38 0.727 0.921 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.948 0.478 2.054 43 1.244 2.951 0.006 4.201 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.194 48 1.241 2.953 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.198 52 1.247 2.940 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.964 0.005 4.207 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.136 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 0.135 0.006 0.000 0.141 63 0.133 0.006 0.000 0.140 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.133 0.007 0.000 0.141 74 1.009 2.072 0.006 3.088 75 1.475 3.748 0.006 5.228 76 1.473 3.752 0.005 5.230 77 1.474 3.748 0.006 5.228 78 1.471 3.740 0.003 5.214 79 1.471 3.746 0.007 5.223 80 1.475 3.733 0.004 5.212 -------------------------------------------------- tot 61.81 110.33 5.03 177.17 total amount of memory used by VASP MPI-rank0 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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): 785.757 User time (sec): 783.765 System time (sec): 1.992 Elapsed time (sec): 785.826 Maximum memory used (kb): 1602212. Average memory used (kb): N/A Minor page faults: 190374 Major page faults: 0 Voluntary context switches: 8228