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 22:03:43 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 1 2.38 22 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 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.850 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.35 37 2.36 17 0.099 0.541 0.823- 48 1.65 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 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 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 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 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 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 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69 43 0.362 0.593 0.518- 11 1.63 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.111 0.596 0.743- 63 0.98 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.518- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 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 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.014 0.621 0.741- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.457 0.725 0.641- 74 1.04 74 0.467 0.684 0.635- 73 1.04 42 1.69 11 1.69 75 0.807 0.672 0.721- 42 1.62 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.876- 42 1.60 78 0.139 0.670 0.536- 11 1.62 79 0.425 0.794 0.665- 80 1.62 80 0.580 0.796 0.562- 79 1.62 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) 0.847969230 0.306743020 0.063418230 0.848008530 0.385102200 0.444812400 0.097796620 0.306760890 0.193334900 0.097851310 0.383042150 0.318115570 0.853499940 0.540654260 0.435130960 0.102857200 0.537072330 0.308600430 0.850015590 0.458207420 0.064692650 0.844397360 0.228886360 0.442000420 0.098952090 0.458189110 0.193104490 0.094421380 0.228223630 0.314250920 0.344708660 0.656991450 0.521340220 0.847924020 0.307367850 0.564250330 0.849185560 0.383189650 0.939080830 0.098119790 0.307502320 0.693167590 0.098963260 0.385378760 0.812065870 0.850220820 0.536927700 0.949028640 0.098922740 0.540704360 0.822683520 0.849662440 0.463859500 0.563128850 0.844349810 0.228135930 0.942664990 0.098642600 0.464066300 0.693289430 0.094391200 0.228909780 0.814913440 0.347748980 0.306644410 0.063507970 0.348300390 0.384913720 0.444395000 0.597854450 0.306660110 0.193157090 0.598424720 0.382984470 0.317690810 0.355193980 0.538846240 0.432824350 0.605626590 0.536865330 0.307153270 0.348678090 0.457823250 0.065871950 0.344553960 0.228840030 0.441948430 0.600266550 0.457997560 0.191959670 0.594481300 0.228152870 0.314092730 0.348071160 0.307307070 0.564143780 0.348482760 0.383056710 0.939339560 0.597986390 0.307408250 0.693282940 0.598816510 0.385136850 0.812708410 0.347825220 0.536489160 0.950404320 0.597434690 0.538622270 0.824968040 0.349012030 0.463244680 0.563881890 0.344235470 0.228083180 0.942779970 0.599512800 0.463422830 0.692798430 0.594300380 0.228882490 0.815032230 0.602994120 0.657735810 0.741408480 0.361910940 0.592989620 0.517940680 0.111225970 0.589570850 0.213121100 0.333680500 0.177697460 0.541547090 0.083450740 0.176580320 0.216012390 0.360979910 0.588618260 0.046256020 0.111443160 0.596261150 0.742795520 0.333408260 0.176451310 0.041043890 0.083651600 0.177883600 0.714952620 0.843116320 0.595688510 0.517712380 0.613651490 0.588975080 0.210910840 0.833567250 0.177777550 0.541705320 0.583558600 0.176462910 0.215962370 0.861818590 0.589406780 0.044265600 0.591954230 0.593625560 0.743130830 0.833602430 0.176532230 0.041005330 0.583595070 0.177878120 0.715031970 0.011524090 0.593118080 0.152764330 0.932872430 0.174501880 0.601865220 0.182430760 0.173110780 0.155804440 0.261376790 0.593247000 0.106226640 0.013733690 0.621465720 0.740984410 0.932531770 0.173168810 0.101298970 0.182983800 0.174536840 0.654851050 0.939496880 0.620981700 0.517521170 0.512404810 0.592953020 0.151856930 0.432913260 0.174398790 0.601739670 0.682508870 0.173050800 0.155717730 0.761795060 0.593328570 0.104555670 0.432404570 0.173044910 0.101263060 0.682943000 0.174589050 0.654914160 0.457029490 0.724654780 0.640578310 0.467458660 0.683622180 0.634671170 0.806547360 0.672046090 0.720899120 0.391400200 0.680339720 0.388318890 0.562121990 0.680873520 0.875554370 0.139170160 0.670188500 0.535756480 0.425276810 0.793612050 0.664832400 0.579842480 0.796169960 0.562459230 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) 0.84796923 0.30674302 0.06341823 0.84800853 0.38510220 0.44481240 0.09779662 0.30676089 0.19333490 0.09785131 0.38304215 0.31811557 0.85349994 0.54065426 0.43513096 0.10285720 0.53707233 0.30860043 0.85001559 0.45820742 0.06469265 0.84439736 0.22888636 0.44200042 0.09895209 0.45818911 0.19310449 0.09442138 0.22822363 0.31425092 0.34470866 0.65699145 0.52134022 0.84792402 0.30736785 0.56425033 0.84918556 0.38318965 0.93908083 0.09811979 0.30750232 0.69316759 0.09896326 0.38537876 0.81206587 0.85022082 0.53692770 0.94902864 0.09892274 0.54070436 0.82268352 0.84966244 0.46385950 0.56312885 0.84434981 0.22813593 0.94266499 0.09864260 0.46406630 0.69328943 0.09439120 0.22890978 0.81491344 0.34774898 0.30664441 0.06350797 0.34830039 0.38491372 0.44439500 0.59785445 0.30666011 0.19315709 0.59842472 0.38298447 0.31769081 0.35519398 0.53884624 0.43282435 0.60562659 0.53686533 0.30715327 0.34867809 0.45782325 0.06587195 0.34455396 0.22884003 0.44194843 0.60026655 0.45799756 0.19195967 0.59448130 0.22815287 0.31409273 0.34807116 0.30730707 0.56414378 0.34848276 0.38305671 0.93933956 0.59798639 0.30740825 0.69328294 0.59881651 0.38513685 0.81270841 0.34782522 0.53648916 0.95040432 0.59743469 0.53862227 0.82496804 0.34901203 0.46324468 0.56388189 0.34423547 0.22808318 0.94277997 0.59951280 0.46342283 0.69279843 0.59430038 0.22888249 0.81503223 0.60299412 0.65773581 0.74140848 0.36191094 0.59298962 0.51794068 0.11122597 0.58957085 0.21312110 0.33368050 0.17769746 0.54154709 0.08345074 0.17658032 0.21601239 0.36097991 0.58861826 0.04625602 0.11144316 0.59626115 0.74279552 0.33340826 0.17645131 0.04104389 0.08365160 0.17788360 0.71495262 0.84311632 0.59568851 0.51771238 0.61365149 0.58897508 0.21091084 0.83356725 0.17777755 0.54170532 0.58355860 0.17646291 0.21596237 0.86181859 0.58940678 0.04426560 0.59195423 0.59362556 0.74313083 0.83360243 0.17653223 0.04100533 0.58359507 0.17787812 0.71503197 0.01152409 0.59311808 0.15276433 0.93287243 0.17450188 0.60186522 0.18243076 0.17311078 0.15580444 0.26137679 0.59324700 0.10622664 0.01373369 0.62146572 0.74098441 0.93253177 0.17316881 0.10129897 0.18298380 0.17453684 0.65485105 0.93949688 0.62098170 0.51752117 0.51240481 0.59295302 0.15185693 0.43291326 0.17439879 0.60173967 0.68250887 0.17305080 0.15571773 0.76179506 0.59332857 0.10455567 0.43240457 0.17304491 0.10126306 0.68294300 0.17458905 0.65491416 0.45702949 0.72465478 0.64057831 0.46745866 0.68362218 0.63467117 0.80654736 0.67204609 0.72089912 0.39140020 0.68033972 0.38831889 0.56212199 0.68087352 0.87555437 0.13917016 0.67018850 0.53575648 0.42527681 0.79361205 0.66483240 0.57984248 0.79616996 0.56245923 position of ions in cartesian coordinates (Angst): 6.49807301 7.76863507 0.68727985 6.49837417 9.75317534 4.82054763 0.74942528 7.76908765 2.09522058 0.74984437 9.70100210 3.44750114 6.54045539 13.69271792 4.71562735 0.78820501 13.60200124 3.34438310 6.51375447 11.60465276 0.70109107 6.47070141 5.79682173 4.79007347 0.75827976 11.60418904 2.09272357 0.72356048 5.78003730 3.40561893 2.64153693 16.63909686 5.64989951 6.49772656 7.78445964 6.11492753 6.50739386 9.70473771 10.17706312 0.75190176 7.78786526 7.51203740 0.75836536 9.76017955 8.80056897 6.51532717 13.59833832 10.28487012 0.75805485 13.69398676 8.91563520 6.51104824 11.74779847 6.10277376 6.47033703 5.77781619 10.21590559 0.75590811 11.75303593 7.51335781 0.72332920 5.79741487 8.83142883 2.66483521 7.76613766 0.68825238 2.66906072 9.74840186 4.81602416 4.58141844 7.76653528 2.09329361 4.58578847 9.69954128 3.44289791 2.72188699 13.64692764 4.69063002 4.64097712 13.59675872 3.32869985 2.67195507 11.59492319 0.71387145 2.64035145 5.79564837 4.78951004 4.59990260 11.59933780 2.08031685 4.55556965 5.77824522 3.40390458 2.66730411 7.78292032 6.11377282 2.67045824 9.70137085 10.17986704 4.58242951 7.78548282 7.51328747 4.58879080 9.75405289 8.80753234 2.66541944 13.58723176 10.29977872 4.57820177 13.64125533 8.94039314 2.67451409 11.73222741 6.11093465 2.63791083 5.77648023 10.21715166 4.59412654 11.73673928 7.50803671 4.55418324 5.79672372 8.83271618 4.62080424 16.65794867 8.03483646 2.77335972 15.01817371 5.61305781 0.85233573 14.93158926 2.30964877 2.55702704 4.50040141 5.86888662 0.63949137 4.47210850 2.34098243 2.76622515 14.90746378 0.50128852 0.85400008 15.10102914 8.04986818 2.55494084 4.46884117 0.44480331 0.64103058 4.50511563 7.74812743 6.46088467 15.08652634 5.61058367 4.70247273 14.91650067 2.28569561 6.38770919 4.50242979 5.87060140 4.47186791 4.46913495 2.34044035 6.60420204 14.92743399 0.47971782 4.53620446 15.03427966 8.05350202 6.38797878 4.47089056 0.44438542 4.47214738 4.50497684 7.74898737 0.08831025 15.02142712 1.65554676 7.14869472 4.41946951 6.52256987 1.39798516 4.38423824 1.68849323 2.00295648 15.02469217 1.15120572 0.10524264 15.73936512 8.03024071 7.14608421 4.38570792 1.09780328 1.40222316 4.42035492 7.09679109 7.19945854 15.72710673 5.60851147 3.92660930 15.01724678 1.64571303 3.31745760 4.41685864 6.52120926 5.23013372 4.38271917 1.68755353 5.83771172 15.02675803 1.13309698 3.31355946 4.38257000 1.09741411 5.23346050 4.42167720 7.09747503 3.50226268 18.35275189 6.94211370 3.58218246 17.31355206 6.87809648 6.18065307 17.02037368 7.81257120 2.99933887 17.23041982 4.20831277 4.30759702 17.24393894 9.48861035 1.06647485 16.97332799 5.80613227 3.25893872 20.09917750 7.20496158 4.44339091 20.16395964 6.09551691 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2356 Maximum index for augmentation-charges 4215 (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) : 0.2088142E+04 (-0.1160620E+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 = 21732.81251580 -Hartree energ DENC = -35916.87516744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68173507 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00383612 eigenvalues EBANDS = -537.56863546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.14163698 eV energy without entropy = 2088.13780086 energy(sigma->0) = 2088.14035827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229405E+04 (-0.2141974E+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 = 21732.81251580 -Hartree energ DENC = -35916.87516744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68173507 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660361 eigenvalues EBANDS = -2766.97662808 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.26358816 eV energy without entropy = -141.27019177 energy(sigma->0) = -141.26578937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3204726E+03 (-0.3168377E+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 = 21732.81251580 -Hartree energ DENC = -35916.87516744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68173507 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00297484 eigenvalues EBANDS = -3087.43968900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.73622753 eV energy without entropy = -461.73325269 energy(sigma->0) = -461.73523592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1355313E+02 (-0.1332384E+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 = 21732.81251580 -Hartree energ DENC = -35916.87516744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68173507 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00399073 eigenvalues EBANDS = -3100.99180647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.28936089 eV energy without entropy = -475.28537016 energy(sigma->0) = -475.28803065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.5398906E+00 (-0.5395416E+00) number of electron 325.9999834 magnetization augmentation part 12.3729362 magnetization Broyden mixing: rms(total) = 0.43501E+01 rms(broyden)= 0.43470E+01 rms(prec ) = 0.45591E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -35916.87516744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68173507 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00666213 eigenvalues EBANDS = -3101.52902570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.82925152 eV energy without entropy = -475.82258939 energy(sigma->0) = -475.82703081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1705685E+02 (-0.2407888E+02) number of electron 325.9999838 magnetization augmentation part 7.8870109 magnetization Broyden mixing: rms(total) = 0.41087E+01 rms(broyden)= 0.41067E+01 rms(prec ) = 0.45009E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5404 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36300.44819978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14825056 PAW double counting = 19959.56144891 -19291.25011589 entropy T*S EENTRO = 0.05114582 eigenvalues EBANDS = -2721.52931743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.77239780 eV energy without entropy = -458.82354362 energy(sigma->0) = -458.78944640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.8806775E+01 (-0.4151410E+01) number of electron 325.9999870 magnetization augmentation part 9.4051470 magnetization Broyden mixing: rms(total) = 0.19882E+01 rms(broyden)= 0.19857E+01 rms(prec ) = 0.20854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7726 1.1538 0.3913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36342.19709202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51885486 PAW double counting = 23607.56526063 -22937.18079114 entropy T*S EENTRO = -0.02946183 eigenvalues EBANDS = -2671.33678321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.96562270 eV energy without entropy = -449.93616087 energy(sigma->0) = -449.95580209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4508899E+01 (-0.8302445E+00) number of electron 325.9999868 magnetization augmentation part 9.5211306 magnetization Broyden mixing: rms(total) = 0.11432E+01 rms(broyden)= 0.11430E+01 rms(prec ) = 0.12456E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 0.4300 0.9311 1.9986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36385.32004971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05796151 PAW double counting = 29043.28108974 -28373.64345951 entropy T*S EENTRO = -0.00790376 eigenvalues EBANDS = -2627.51875151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45672323 eV energy without entropy = -445.44881947 energy(sigma->0) = -445.45408864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2116 total energy-change (2. order) :-0.1191751E+01 (-0.2631847E+01) number of electron 325.9999860 magnetization augmentation part 8.8874448 magnetization Broyden mixing: rms(total) = 0.10095E+01 rms(broyden)= 0.10016E+01 rms(prec ) = 0.10494E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 2.0056 0.9621 0.4002 0.3040 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36420.61603396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52941810 PAW double counting = 34714.03821117 -34045.49783375 entropy T*S EENTRO = 0.02723465 eigenvalues EBANDS = -2598.82386059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.64847437 eV energy without entropy = -446.67570902 energy(sigma->0) = -446.65755258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.5320521E+00 (-0.1504809E+00) number of electron 325.9999861 magnetization augmentation part 8.8496121 magnetization Broyden mixing: rms(total) = 0.91092E+00 rms(broyden)= 0.91066E+00 rms(prec ) = 0.95867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9698 1.7652 0.9737 0.4394 0.8353 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36420.72016776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.67303803 PAW double counting = 34859.35940567 -34190.62482264 entropy T*S EENTRO = 0.02878254 eigenvalues EBANDS = -2598.52704809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11642224 eV energy without entropy = -446.14520477 energy(sigma->0) = -446.12601642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1188328E+01 (-0.1796248E+00) number of electron 325.9999861 magnetization augmentation part 8.9630447 magnetization Broyden mixing: rms(total) = 0.58022E+00 rms(broyden)= 0.57993E+00 rms(prec ) = 0.61854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0858 1.6669 1.6669 1.3134 0.8884 0.4484 0.5309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36414.35070743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.78596696 PAW double counting = 33972.68131585 -33303.18810517 entropy T*S EENTRO = 0.00327910 eigenvalues EBANDS = -2603.55423363 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.92809432 eV energy without entropy = -444.93137342 energy(sigma->0) = -444.92918735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2201699E+00 (-0.5415668E+00) number of electron 325.9999869 magnetization augmentation part 9.6415791 magnetization Broyden mixing: rms(total) = 0.11247E+01 rms(broyden)= 0.11151E+01 rms(prec ) = 0.12298E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 2.3518 1.0906 1.0906 0.8339 0.8339 0.4216 0.3650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36423.57821475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79444828 PAW double counting = 33869.20763982 -33199.26300312 entropy T*S EENTRO = -0.03492481 eigenvalues EBANDS = -2594.52825981 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70792438 eV energy without entropy = -444.67299957 energy(sigma->0) = -444.69628277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1652011E+00 (-0.8938136E+00) number of electron 325.9999863 magnetization augmentation part 9.0108683 magnetization Broyden mixing: rms(total) = 0.37514E+00 rms(broyden)= 0.35501E+00 rms(prec ) = 0.39460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 2.3755 1.1452 1.1452 0.7443 0.7443 0.4551 0.5345 0.2487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36424.96947842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93180934 PAW double counting = 34685.84044473 -34016.19154400 entropy T*S EENTRO = 0.00506319 eigenvalues EBANDS = -2593.85340809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54272326 eV energy without entropy = -444.54778644 energy(sigma->0) = -444.54441099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.2224907E-01 (-0.1183107E-01) number of electron 325.9999863 magnetization augmentation part 8.9904458 magnetization Broyden mixing: rms(total) = 0.34441E+00 rms(broyden)= 0.34353E+00 rms(prec ) = 0.38453E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 2.3425 1.1604 1.1604 0.8411 0.8411 0.6902 0.6902 0.4204 0.3444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36427.72978368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89297498 PAW double counting = 34693.58709759 -34023.93238143 entropy T*S EENTRO = 0.02085176 eigenvalues EBANDS = -2591.05362342 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.52047419 eV energy without entropy = -444.54132594 energy(sigma->0) = -444.52742477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1277084E+00 (-0.2150985E-02) number of electron 325.9999864 magnetization augmentation part 9.1002639 magnetization Broyden mixing: rms(total) = 0.11682E+00 rms(broyden)= 0.11526E+00 rms(prec ) = 0.12961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0176 2.3788 1.5374 1.5374 0.9405 0.9405 0.7401 0.7401 0.6002 0.4264 0.3349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36432.25434256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90579084 PAW double counting = 34690.06856835 -34020.38131700 entropy T*S EENTRO = -0.02926356 eigenvalues EBANDS = -2586.39659190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39276581 eV energy without entropy = -444.36350226 energy(sigma->0) = -444.38301129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1197101E-01 (-0.1369584E-02) number of electron 325.9999865 magnetization augmentation part 9.1206380 magnetization Broyden mixing: rms(total) = 0.80175E-01 rms(broyden)= 0.79792E-01 rms(prec ) = 0.88678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0772 2.5803 1.7766 1.7766 0.9911 0.9911 0.7761 0.7761 0.7100 0.7100 0.4256 0.3356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36436.50605190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00842163 PAW double counting = 34768.40195707 -34098.74521119 entropy T*S EENTRO = -0.02788587 eigenvalues EBANDS = -2582.23035658 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40473683 eV energy without entropy = -444.37685096 energy(sigma->0) = -444.39544154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1266240E-01 (-0.1158083E-01) number of electron 325.9999865 magnetization augmentation part 9.1793067 magnetization Broyden mixing: rms(total) = 0.86988E-01 rms(broyden)= 0.85164E-01 rms(prec ) = 0.93865E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0958 2.5097 2.1114 1.5305 1.5305 0.9520 0.9520 0.7964 0.7964 0.6045 0.6045 0.4252 0.3364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36443.86462447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18481947 PAW double counting = 34874.81866151 -34205.19657350 entropy T*S EENTRO = -0.02167269 eigenvalues EBANDS = -2575.03239955 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41739923 eV energy without entropy = -444.39572654 energy(sigma->0) = -444.41017500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2456455E-02 (-0.4452546E-03) number of electron 325.9999865 magnetization augmentation part 9.1623176 magnetization Broyden mixing: rms(total) = 0.43778E-01 rms(broyden)= 0.43773E-01 rms(prec ) = 0.48573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0624 2.6150 1.8660 1.5466 1.5466 1.0052 1.0052 0.8003 0.8003 0.6766 0.5937 0.5937 0.4254 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36445.15516542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21244843 PAW double counting = 34884.79680021 -34215.19024411 entropy T*S EENTRO = -0.01880296 eigenvalues EBANDS = -2573.75928185 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41985568 eV energy without entropy = -444.40105272 energy(sigma->0) = -444.41358803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.3023476E-03 (-0.1687360E-03) number of electron 325.9999865 magnetization augmentation part 9.1529659 magnetization Broyden mixing: rms(total) = 0.22510E-01 rms(broyden)= 0.22423E-01 rms(prec ) = 0.25229E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 2.5189 2.0017 1.5539 1.5539 1.3874 0.9607 0.9607 1.0532 0.7482 0.7482 0.6078 0.6078 0.4253 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36445.84372612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24137485 PAW double counting = 34900.97582525 -34231.38028402 entropy T*S EENTRO = -0.01905986 eigenvalues EBANDS = -2573.08807344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41955333 eV energy without entropy = -444.40049347 energy(sigma->0) = -444.41320005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1265371E-02 (-0.7839136E-04) number of electron 325.9999865 magnetization augmentation part 9.1429455 magnetization Broyden mixing: rms(total) = 0.52174E-02 rms(broyden)= 0.45746E-02 rms(prec ) = 0.55439E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 2.6242 2.2320 1.7115 1.7115 1.3072 1.3072 0.9444 0.8804 0.8804 0.7653 0.7653 0.6077 0.6077 0.4253 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36446.85906744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26755087 PAW double counting = 34910.21675939 -34240.62702839 entropy T*S EENTRO = -0.02031114 eigenvalues EBANDS = -2572.09311201 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42081870 eV energy without entropy = -444.40050756 energy(sigma->0) = -444.41404832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1205354E-02 (-0.3412257E-04) number of electron 325.9999865 magnetization augmentation part 9.1458350 magnetization Broyden mixing: rms(total) = 0.89762E-02 rms(broyden)= 0.89704E-02 rms(prec ) = 0.10103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1822 3.1120 2.5657 1.8290 1.8290 1.2139 1.2139 0.9742 0.9742 0.8513 0.8513 0.7568 0.7568 0.6127 0.6127 0.4253 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36447.36332597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27009575 PAW double counting = 34902.96279719 -34233.36912056 entropy T*S EENTRO = -0.01984507 eigenvalues EBANDS = -2571.59701541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42202406 eV energy without entropy = -444.40217898 energy(sigma->0) = -444.41540903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.9388424E-03 (-0.1658597E-04) number of electron 325.9999865 magnetization augmentation part 9.1475614 magnetization Broyden mixing: rms(total) = 0.11648E-01 rms(broyden)= 0.11642E-01 rms(prec ) = 0.12921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1731 2.9890 2.3885 1.8490 1.8490 1.4354 1.1378 1.1378 0.9430 0.9430 0.8751 0.8751 0.7674 0.7674 0.6114 0.6114 0.4253 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36448.24224492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27716327 PAW double counting = 34900.37172943 -34230.78081906 entropy T*S EENTRO = -0.01964918 eigenvalues EBANDS = -2570.72353246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42296290 eV energy without entropy = -444.40331373 energy(sigma->0) = -444.41641318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1772614E-03 (-0.1759581E-04) number of electron 325.9999865 magnetization augmentation part 9.1426562 magnetization Broyden mixing: rms(total) = 0.25015E-02 rms(broyden)= 0.22197E-02 rms(prec ) = 0.25733E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1771 2.9874 2.1929 2.0510 1.8140 1.8140 1.0672 1.0672 0.9132 0.9132 0.9609 0.9609 0.9448 0.7584 0.7584 0.6109 0.6109 0.4253 0.3362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36448.39806138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28103375 PAW double counting = 34902.26721826 -34232.68004889 entropy T*S EENTRO = -0.02058312 eigenvalues EBANDS = -2570.56708878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42314016 eV energy without entropy = -444.40255704 energy(sigma->0) = -444.41627912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4699798E-03 (-0.6449955E-05) number of electron 325.9999865 magnetization augmentation part 9.1434295 magnetization Broyden mixing: rms(total) = 0.22472E-02 rms(broyden)= 0.22462E-02 rms(prec ) = 0.25723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2481 3.3783 2.5799 2.5799 1.8128 1.8128 1.1127 1.1127 0.9992 0.9992 0.9646 0.9646 0.9958 0.7667 0.7667 0.8842 0.3362 0.4253 0.6108 0.6108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36448.83546896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28582019 PAW double counting = 34904.66759100 -34235.08110620 entropy T*S EENTRO = -0.02038348 eigenvalues EBANDS = -2570.13445271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42361014 eV energy without entropy = -444.40322667 energy(sigma->0) = -444.41681565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.4227764E-03 (-0.6893111E-05) number of electron 325.9999865 magnetization augmentation part 9.1411521 magnetization Broyden mixing: rms(total) = 0.33206E-02 rms(broyden)= 0.32871E-02 rms(prec ) = 0.35786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 4.1302 2.5498 1.8138 1.8138 1.9954 1.9954 0.9997 0.9997 1.0185 1.0185 0.9183 0.9183 0.8672 0.8672 0.7658 0.7658 0.3362 0.4253 0.6106 0.6106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36449.34814999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29183832 PAW double counting = 34906.67491214 -34237.08987012 entropy T*S EENTRO = -0.02078140 eigenvalues EBANDS = -2569.62637189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42403292 eV energy without entropy = -444.40325152 energy(sigma->0) = -444.41710579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.1187199E-03 (-0.1694059E-05) number of electron 325.9999865 magnetization augmentation part 9.1423721 magnetization Broyden mixing: rms(total) = 0.10113E-02 rms(broyden)= 0.99514E-03 rms(prec ) = 0.10519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 5.3552 2.7599 2.4227 1.8237 1.8237 1.4790 1.1038 1.1038 1.0497 1.0497 0.9385 0.9385 1.0087 1.0087 0.7638 0.7638 0.3362 0.4253 0.6105 0.6105 0.7578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36449.51478486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28977607 PAW double counting = 34904.32198011 -34234.73585430 entropy T*S EENTRO = -0.02055685 eigenvalues EBANDS = -2569.45910182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42415164 eV energy without entropy = -444.40359479 energy(sigma->0) = -444.41729935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.5822375E-04 (-0.1997741E-05) number of electron 325.9999865 magnetization augmentation part 9.1424072 magnetization Broyden mixing: rms(total) = 0.13177E-02 rms(broyden)= 0.13164E-02 rms(prec ) = 0.14141E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3083 5.4389 2.7479 2.1490 2.1490 1.7736 1.7736 1.0961 1.0961 1.0632 1.0632 0.9366 0.9366 0.9271 0.9271 0.7639 0.7639 0.3362 0.4253 0.6104 0.6104 0.5970 0.5970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36449.59584259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28884767 PAW double counting = 34902.70698127 -34233.12008518 entropy T*S EENTRO = -0.02061528 eigenvalues EBANDS = -2569.37788576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42420986 eV energy without entropy = -444.40359458 energy(sigma->0) = -444.41733810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1040505E-04 (-0.3938736E-06) number of electron 325.9999865 magnetization augmentation part 9.1428346 magnetization Broyden mixing: rms(total) = 0.71674E-03 rms(broyden)= 0.70997E-03 rms(prec ) = 0.75555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3625 5.7314 2.6019 2.5697 2.5697 1.7577 1.7577 1.0305 1.0305 1.1258 1.1258 0.9267 0.9267 1.0430 1.0430 0.9247 0.9247 0.7639 0.7639 0.3362 0.4253 0.6106 0.6106 0.7379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36449.60477461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28819099 PAW double counting = 34902.08540808 -34232.49791339 entropy T*S EENTRO = -0.02052885 eigenvalues EBANDS = -2569.36899249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42422027 eV energy without entropy = -444.40369142 energy(sigma->0) = -444.41737732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.2655861E-04 (-0.1285386E-05) number of electron 325.9999865 magnetization augmentation part 9.1433757 magnetization Broyden mixing: rms(total) = 0.14760E-02 rms(broyden)= 0.14696E-02 rms(prec ) = 0.16281E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 6.1485 2.7671 2.5062 2.5062 1.7842 1.7842 1.5383 1.2040 1.2040 1.0507 1.0507 0.9262 0.9262 0.3362 0.4253 0.7641 0.7641 0.6105 0.6105 0.8464 0.8464 0.8282 0.8187 0.8187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36449.63396154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28751047 PAW double counting = 34901.59950970 -34232.01086542 entropy T*S EENTRO = -0.02043244 eigenvalues EBANDS = -2569.34039761 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42424683 eV energy without entropy = -444.40381439 energy(sigma->0) = -444.41743601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.7328807E-05 (-0.2189736E-06) number of electron 325.9999865 magnetization augmentation part 9.1433757 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21732.81251580 -Hartree energ DENC = -36449.64549083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28772872 PAW double counting = 34901.69388021 -34232.10550931 entropy T*S EENTRO = -0.02051720 eigenvalues EBANDS = -2569.32873576 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42425415 eV energy without entropy = -444.40373695 energy(sigma->0) = -444.41741509 -------------------------------------------------------------------------------------------------------- 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 -89.5763 2 -89.6253 3 -89.5762 4 -89.5912 5 -89.7168 6 -89.7370 7 -89.4524 8 -89.9220 9 -89.4578 10 -89.9141 11 -90.5730 12 -89.5522 13 -89.5923 14 -89.5534 15 -89.6280 16 -89.7151 17 -89.7151 18 -89.5647 19 -89.9140 20 -89.5661 21 -89.9223 22 -89.5733 23 -89.6320 24 -89.5743 25 -89.5897 26 -89.8637 27 -89.6911 28 -89.4331 29 -89.9223 30 -89.4384 31 -89.9131 32 -89.5550 33 -89.5902 34 -89.5556 35 -89.6349 36 -89.6748 37 -89.8515 38 -89.5907 39 -89.9126 40 -89.5936 41 -89.9214 42 -90.5553 43 -76.5813 44 -76.5904 45 -76.7153 46 -76.7206 47 -76.5193 48 -76.3349 49 -76.7197 50 -76.7173 51 -76.3069 52 -76.5311 53 -76.7148 54 -76.7185 55 -76.5572 56 -76.5646 57 -76.7204 58 -76.7145 59 -39.8083 60 -40.0232 61 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-.492E+01 0.398E-03 -.673E-02 -.414E-03 0.193E+03 -.696E+03 -.191E+03 -.205E+03 0.702E+03 0.203E+03 0.120E+02 -.567E+01 -.114E+02 -.791E-02 -.330E-03 0.914E-02 -.205E+03 -.676E+03 0.210E+03 0.217E+03 0.678E+03 -.221E+03 -.122E+02 -.283E+01 0.115E+02 0.716E-02 0.691E-03 -.708E-02 ----------------------------------------------------------------------------------------------- -.749E+02 0.667E+00 0.322E+00 -.142E-12 0.114E-12 0.171E-12 0.749E+02 -.637E+00 -.337E+00 0.141E-03 -.609E-01 0.328E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49807 7.76864 0.68728 0.002994 -0.001616 0.005075 6.49837 9.75318 4.82055 -0.004306 -0.006284 -0.007630 0.74943 7.76909 2.09522 -0.002404 -0.004140 -0.006516 0.74984 9.70100 3.44750 -0.001380 -0.014824 0.005766 6.54046 13.69272 4.71563 -0.006860 -0.003058 -0.014352 0.78821 13.60200 3.34438 0.013308 0.003056 0.021728 6.51375 11.60465 0.70109 -0.007952 -0.017088 0.005918 6.47070 5.79682 4.79007 0.003808 0.001973 -0.001393 0.75828 11.60419 2.09272 0.016329 -0.002423 0.001051 0.72356 5.78004 3.40562 0.002998 0.004908 0.000206 2.64154 16.63910 5.64990 -0.010113 -0.030898 -0.097526 6.49773 7.78446 6.11493 0.005853 -0.000755 0.005675 6.50739 9.70474 10.17706 0.003022 -0.017805 -0.012095 0.75190 7.78787 7.51204 -0.003056 -0.005772 -0.008099 0.75837 9.76018 8.80057 0.003024 -0.006091 0.014771 6.51533 13.59834 10.28487 0.005528 -0.003747 -0.023257 0.75805 13.69399 8.91564 0.000740 -0.094339 0.056719 6.51105 11.74780 6.10277 0.000352 0.002995 0.017352 6.47034 5.77782 10.21591 0.005577 0.010324 0.001243 0.75591 11.75304 7.51336 0.002127 0.017126 0.005470 0.72333 5.79741 8.83143 0.002169 0.001754 0.004076 2.66484 7.76614 0.68825 0.000948 -0.001700 0.007748 2.66906 9.74840 4.81602 0.001609 -0.001630 -0.011099 4.58142 7.76654 2.09329 0.003085 0.001837 -0.007220 4.58579 9.69954 3.44290 0.005521 -0.010295 0.001366 2.72189 13.64693 4.69063 0.005454 -0.053378 -0.023018 4.64098 13.59676 3.32870 -0.021743 0.008013 0.019708 2.67196 11.59492 0.71387 0.007719 0.006220 -0.010677 2.64035 5.79565 4.78951 0.000331 -0.001671 -0.002167 4.59990 11.59934 2.08032 -0.008924 0.005896 0.014698 4.55557 5.77825 3.40390 0.001980 0.003985 -0.000529 2.66730 7.78292 6.11377 0.001257 -0.008866 0.007711 2.67046 9.70137 10.17987 -0.000877 -0.006254 -0.006796 4.58243 7.78548 7.51329 0.000739 -0.002445 -0.007812 4.58879 9.75405 8.80753 -0.000994 -0.001358 0.011435 2.66542 13.58723 10.29978 -0.009599 -0.007529 -0.016498 4.57820 13.64126 8.94039 -0.013974 -0.027141 0.022838 2.67451 11.73223 6.11093 -0.000712 0.025576 0.004008 2.63791 5.77648 10.21715 0.000836 0.002976 0.000898 4.59413 11.73674 7.50804 0.001527 0.010065 -0.007427 4.55418 5.79672 8.83272 -0.000275 -0.002757 0.003274 4.62080 16.65795 8.03484 0.067526 -0.048079 0.056620 2.77336 15.01817 5.61306 0.009450 0.054803 0.020238 0.85234 14.93159 2.30965 -0.007381 -0.000893 -0.006808 2.55703 4.50040 5.86889 0.000895 -0.003794 0.004307 0.63949 4.47211 2.34098 0.001857 0.000541 -0.002346 2.76623 14.90746 0.50129 0.006122 0.008233 0.012714 0.85400 15.10103 8.04987 -0.208490 0.264358 -0.054398 2.55494 4.46884 0.44480 0.002729 -0.001015 0.000937 0.64103 4.50512 7.74813 0.001097 -0.000310 -0.003871 6.46088 15.08653 5.61058 -0.060609 -0.053877 -0.007021 4.70247 14.91650 2.28570 0.000616 -0.004376 -0.007505 6.38771 4.50243 5.87060 0.001809 -0.001011 0.003237 4.47187 4.46913 2.34044 0.002684 0.003199 -0.000540 6.60420 14.92743 0.47972 -0.001709 0.003639 0.006790 4.53620 15.03428 8.05350 -0.018114 0.048989 -0.015543 6.38798 4.47089 0.44439 0.002216 0.002112 0.000362 4.47215 4.50498 7.74899 0.001089 -0.003733 -0.002946 0.08831 15.02143 1.65555 0.000114 0.008407 0.003311 7.14869 4.41947 6.52257 0.001211 -0.000180 -0.001082 1.39799 4.38424 1.68849 0.000775 0.002273 0.002185 2.00296 15.02469 1.15121 0.000286 -0.005870 -0.004973 0.10524 15.73937 8.03024 0.178235 -0.170382 0.004605 7.14608 4.38571 1.09780 0.000177 0.001297 -0.001958 1.40222 4.42035 7.09679 0.001407 0.001406 0.001325 7.19946 15.72711 5.60851 0.050340 0.052650 -0.005778 3.92661 15.01725 1.64571 0.006738 0.003716 0.008089 3.31746 4.41686 6.52121 0.001754 0.001532 -0.000298 5.23013 4.38272 1.68755 -0.000561 0.001526 0.002107 5.83771 15.02676 1.13310 -0.001595 0.010176 0.003750 3.31356 4.38257 1.09741 0.000141 0.001270 -0.002279 5.23346 4.42168 7.09748 0.001070 -0.000350 0.000920 3.50226 18.35275 6.94211 -0.005217 -0.056643 0.003156 3.58218 17.31355 6.87810 -0.051572 0.132039 0.002211 6.18065 17.02037 7.81257 -0.041717 -0.002912 0.006404 2.99934 17.23042 4.20831 0.005153 -0.029393 0.065020 4.30760 17.24394 9.48861 0.002943 -0.029187 -0.041576 1.06647 16.97333 5.80613 0.013363 0.004484 0.003583 3.25894 20.09918 7.20496 0.015681 -0.016842 -0.018984 4.44339 20.16396 6.09552 0.013823 0.049362 -0.008586 ----------------------------------------------------------------------------------- total drift: -0.020516 -0.030933 -0.011905 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4242541541 eV energy without entropy= -444.4037369547 energy(sigma->0) = -444.41741509 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.926 0.163 1.793 6 0.709 0.928 0.151 1.788 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.770 9 0.725 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.627 0.953 0.483 2.064 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.930 0.151 1.791 17 0.705 0.926 0.164 1.795 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.165 1.787 27 0.709 0.929 0.152 1.790 28 0.725 0.942 0.060 1.726 29 0.706 0.916 0.148 1.770 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.925 0.061 1.708 36 0.710 0.930 0.152 1.791 37 0.704 0.920 0.166 1.790 38 0.724 0.921 0.056 1.701 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.484 2.066 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 2.939 0.010 4.194 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.978 0.005 4.218 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 0.146 0.006 0.000 0.151 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 0.137 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 2.263 0.008 3.230 75 1.472 3.753 0.005 5.230 76 1.474 3.749 0.006 5.229 77 1.474 3.750 0.006 5.229 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.22 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 793.975 User time (sec): 792.208 System time (sec): 1.768 Elapsed time (sec): 794.331 Maximum memory used (kb): 1591540. Average memory used (kb): N/A Minor page faults: 178996 Major page faults: 0 Voluntary context switches: 10067