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 23:24:13 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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.319- 9 2.33 23 2.36 2 2.36 3 2.36 5 0.858 0.541 0.439- 51 1.65 6 2.37 18 2.37 27 2.38 6 0.105 0.538 0.307- 44 1.68 9 2.35 5 2.37 26 2.38 7 0.853 0.459 0.064- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.346 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.73 80 1.86 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.851 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.811- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.851 0.538 0.949- 55 1.68 17 2.36 37 2.36 7 2.36 17 0.106 0.543 0.828- 48 1.64 36 2.34 16 2.36 20 2.40 18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.694- 15 2.38 38 2.38 18 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 31 2.38 1 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.63 27 2.37 6 2.38 38 2.40 27 0.610 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.38 28 0.352 0.458 0.068- 36 2.34 33 2.34 30 2.36 9 2.36 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.193- 25 2.34 27 2.36 28 2.36 7 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.309 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.352 0.536 0.954- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.599 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.40 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.595 0.660 0.744- 77 1.59 75 1.60 56 1.64 74 1.70 43 0.368 0.597 0.513- 26 1.63 11 1.67 44 0.110 0.590 0.211- 59 1.01 6 1.68 45 0.335 0.179 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.048- 62 1.01 36 1.68 48 0.145 0.600 0.763- 63 0.99 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.533- 66 0.98 5 1.65 52 0.615 0.591 0.213- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.590 0.045- 70 1.01 16 1.68 56 0.597 0.595 0.745- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.049 0.620 0.722- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.935 0.623 0.514- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.431 0.756 0.662- 79 0.96 74 0.442 0.687 0.650- 42 1.70 11 1.73 75 0.790 0.679 0.714- 42 1.60 76 0.304 0.681 0.378- 11 1.61 77 0.545 0.681 0.879- 42 1.59 78 0.138 0.667 0.563- 11 1.67 79 0.428 0.794 0.666- 73 0.96 80 0.574 0.685 0.489- 11 1.86 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) 0.849260890 0.307593670 0.063155050 0.849624490 0.385259580 0.444957080 0.099344200 0.307444940 0.193276970 0.099616950 0.383635070 0.318582330 0.857977400 0.540660300 0.438553060 0.105081170 0.538155580 0.307389490 0.852676310 0.459084330 0.064351190 0.845402260 0.229646400 0.442255380 0.100627940 0.458869530 0.194213240 0.095314710 0.228937640 0.314017340 0.346405240 0.662192470 0.516982820 0.849482930 0.307905840 0.564907070 0.850694220 0.384133830 0.938761380 0.099741780 0.309069680 0.694055480 0.100166670 0.387550340 0.811471850 0.850768070 0.538097380 0.948701980 0.105707500 0.542527590 0.827535870 0.850929000 0.463819640 0.563250050 0.845461400 0.228907180 0.942682360 0.099920630 0.466772640 0.694164370 0.095696650 0.230098470 0.814739730 0.349054370 0.307393170 0.063021340 0.349369950 0.386425320 0.445058460 0.598892400 0.307786410 0.193411920 0.599643440 0.384042130 0.318641290 0.358089590 0.542060920 0.434429210 0.609607360 0.538229510 0.307136410 0.351912890 0.457942490 0.068265850 0.345295350 0.229936940 0.442094440 0.604168820 0.458949720 0.193053130 0.595340760 0.229165520 0.313995220 0.348940600 0.308555900 0.563953810 0.349357140 0.383971090 0.939394830 0.598751720 0.308248470 0.693461650 0.599663790 0.386184790 0.812521940 0.352481360 0.536158340 0.953894670 0.598542290 0.539877460 0.824219440 0.349173520 0.465191030 0.563381530 0.345488620 0.228816010 0.942802970 0.599743560 0.464489080 0.692508290 0.595310550 0.229551880 0.814626060 0.594942540 0.660056140 0.744340090 0.368377580 0.596666580 0.512953810 0.110106450 0.589881440 0.210946740 0.334581540 0.178555750 0.540919780 0.084338510 0.177214710 0.216127860 0.365374900 0.588618400 0.048356560 0.144586180 0.599892180 0.762984340 0.334332050 0.177238380 0.041031090 0.084578070 0.179261040 0.714393000 0.863345980 0.591633030 0.533164540 0.615083150 0.590616370 0.212571810 0.834385350 0.178239430 0.541030850 0.584573020 0.177477660 0.215964700 0.860308940 0.590153730 0.044782930 0.596744190 0.595432840 0.745494460 0.834484210 0.177269530 0.040814070 0.584637110 0.178586060 0.714641020 0.010560460 0.593080010 0.150232760 0.933480180 0.175087940 0.601344200 0.183162250 0.173712310 0.155823680 0.263510160 0.594158720 0.105718430 0.049211650 0.619525150 0.721942090 0.933359550 0.173793920 0.101076950 0.183939800 0.175667400 0.654412290 0.934722730 0.622919880 0.514110430 0.513589370 0.594069440 0.153132640 0.433802540 0.174913200 0.600935290 0.683434440 0.174006780 0.155664000 0.760611890 0.594427100 0.105118100 0.433270480 0.173849840 0.101277060 0.683850670 0.175229580 0.654440420 0.430895370 0.756303250 0.661529330 0.441871550 0.687364110 0.649681760 0.789729290 0.678696300 0.714499640 0.303837200 0.681038480 0.378358800 0.545079010 0.680577050 0.878868500 0.138330760 0.666972790 0.562881380 0.428425540 0.794253180 0.665731360 0.573859560 0.684656330 0.489078000 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) 0.84926089 0.30759367 0.06315505 0.84962449 0.38525958 0.44495708 0.09934420 0.30744494 0.19327697 0.09961695 0.38363507 0.31858233 0.85797740 0.54066030 0.43855306 0.10508117 0.53815558 0.30738949 0.85267631 0.45908433 0.06435119 0.84540226 0.22964640 0.44225538 0.10062794 0.45886953 0.19421324 0.09531471 0.22893764 0.31401734 0.34640524 0.66219247 0.51698282 0.84948293 0.30790584 0.56490707 0.85069422 0.38413383 0.93876138 0.09974178 0.30906968 0.69405548 0.10016667 0.38755034 0.81147185 0.85076807 0.53809738 0.94870198 0.10570750 0.54252759 0.82753587 0.85092900 0.46381964 0.56325005 0.84546140 0.22890718 0.94268236 0.09992063 0.46677264 0.69416437 0.09569665 0.23009847 0.81473973 0.34905437 0.30739317 0.06302134 0.34936995 0.38642532 0.44505846 0.59889240 0.30778641 0.19341192 0.59964344 0.38404213 0.31864129 0.35808959 0.54206092 0.43442921 0.60960736 0.53822951 0.30713641 0.35191289 0.45794249 0.06826585 0.34529535 0.22993694 0.44209444 0.60416882 0.45894972 0.19305313 0.59534076 0.22916552 0.31399522 0.34894060 0.30855590 0.56395381 0.34935714 0.38397109 0.93939483 0.59875172 0.30824847 0.69346165 0.59966379 0.38618479 0.81252194 0.35248136 0.53615834 0.95389467 0.59854229 0.53987746 0.82421944 0.34917352 0.46519103 0.56338153 0.34548862 0.22881601 0.94280297 0.59974356 0.46448908 0.69250829 0.59531055 0.22955188 0.81462606 0.59494254 0.66005614 0.74434009 0.36837758 0.59666658 0.51295381 0.11010645 0.58988144 0.21094674 0.33458154 0.17855575 0.54091978 0.08433851 0.17721471 0.21612786 0.36537490 0.58861840 0.04835656 0.14458618 0.59989218 0.76298434 0.33433205 0.17723838 0.04103109 0.08457807 0.17926104 0.71439300 0.86334598 0.59163303 0.53316454 0.61508315 0.59061637 0.21257181 0.83438535 0.17823943 0.54103085 0.58457302 0.17747766 0.21596470 0.86030894 0.59015373 0.04478293 0.59674419 0.59543284 0.74549446 0.83448421 0.17726953 0.04081407 0.58463711 0.17858606 0.71464102 0.01056046 0.59308001 0.15023276 0.93348018 0.17508794 0.60134420 0.18316225 0.17371231 0.15582368 0.26351016 0.59415872 0.10571843 0.04921165 0.61952515 0.72194209 0.93335955 0.17379392 0.10107695 0.18393980 0.17566740 0.65441229 0.93472273 0.62291988 0.51411043 0.51358937 0.59406944 0.15313264 0.43380254 0.17491320 0.60093529 0.68343444 0.17400678 0.15566400 0.76061189 0.59442710 0.10511810 0.43327048 0.17384984 0.10127706 0.68385067 0.17522958 0.65444042 0.43089537 0.75630325 0.66152933 0.44187155 0.68736411 0.64968176 0.78972929 0.67869630 0.71449964 0.30383720 0.68103848 0.37835880 0.54507901 0.68057705 0.87886850 0.13833076 0.66697279 0.56288138 0.42842554 0.79425318 0.66573136 0.57385956 0.68465633 0.48907800 position of ions in cartesian coordinates (Angst): 6.50797113 7.79017881 0.68442770 6.51075743 9.75716117 4.82211556 0.76128454 7.78641204 2.09459278 0.76337465 9.71601851 3.45255954 6.57476661 13.69287089 4.75271354 0.80524751 13.62943585 3.33125982 6.53414383 11.62686156 0.69739058 6.47840206 5.81607066 4.79283654 0.77112197 11.62142149 2.10473938 0.73040615 5.79812046 3.40308756 2.65453799 16.77081893 5.60267724 6.50967264 7.79808489 6.12204479 6.51895488 9.72865021 10.17360115 0.76433123 7.82756053 7.52165969 0.76758721 9.81517742 8.79413142 6.51952080 13.62796187 10.28133002 0.81004714 13.74016225 8.96822138 6.52075402 11.74678897 6.10408724 6.47885525 5.79734902 10.21609383 0.76570178 11.82157724 7.52283976 0.73333300 5.82751987 8.82954629 2.67483854 7.78510090 0.68297865 2.67725686 9.78668494 4.82321425 4.58937235 7.79506018 2.09605526 4.59512765 9.72632779 3.45319851 2.74407634 13.72834327 4.70802230 4.67148216 13.63130822 3.32851713 2.69674367 11.59794309 0.73981477 2.64603280 5.82342893 4.79109239 4.62980608 11.62345240 2.09216696 4.56215578 5.80389179 3.40284784 2.67396671 7.81454843 6.11171407 2.67715870 9.72452862 10.18046602 4.58829431 7.80676240 7.51522420 4.59528359 9.78059323 8.80551152 2.70109991 13.57885335 10.33760455 4.58668942 13.67304453 8.93228037 2.67575160 11.78152106 6.10551212 2.64751384 5.79504003 10.21740091 4.59589487 11.76374334 7.50489239 4.56192428 5.81367682 8.82831441 4.55910418 16.71671381 8.06660708 2.82291423 15.11129714 5.55901381 0.84375674 14.93945533 2.28608467 2.56393180 4.52213864 5.86208830 0.64629444 4.48817519 2.34223381 2.79990440 14.90746732 0.52405261 1.10797836 15.19298933 8.26865967 2.56201993 4.48877466 0.44466459 0.64813021 4.54000095 7.74206268 6.61590658 14.98381644 5.77804274 4.71344369 14.95806831 2.30369597 6.39397838 4.51412745 5.86329199 4.47964151 4.49483471 2.34046560 6.59263344 14.94635140 0.48532426 4.57291040 15.08005119 8.07911729 6.39473595 4.48956357 0.44231269 4.48013264 4.52290627 7.74475054 0.08092586 15.02046295 1.62811148 7.15335197 4.43431219 6.51692344 1.40359064 4.39947271 1.68870173 2.01930471 15.04778257 1.14569811 0.37711380 15.69021785 7.82387413 7.15242757 4.40153958 1.09539719 1.40954908 4.44898771 7.09203613 7.16287375 15.77619346 5.57154840 3.93568670 15.04552145 1.65953823 3.32427224 4.42988669 6.51249198 5.23722646 4.40693051 1.68697124 5.82864497 15.05457962 1.13919218 3.32019502 4.40295582 1.09756583 5.24041607 4.43789939 7.09234099 3.30199431 19.15428737 7.16916535 3.38610587 17.40832092 7.04077015 6.05177452 17.18879823 7.74321837 2.32833485 17.24811675 4.10037269 4.17699496 17.23643048 9.52452644 1.06004245 16.89188627 6.10009186 3.28306776 20.11541489 7.21470384 4.39754319 17.33974314 5.30026545 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2354 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101329E+04 (-0.1160261E+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 = 23584.31790778 -Hartree energ DENC = -37760.81619085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00418270 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01282150 eigenvalues EBANDS = -532.27716298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.32891103 eV energy without entropy = 2101.31608953 energy(sigma->0) = 2101.32463720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2241035E+04 (-0.2152091E+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 = 23584.31790778 -Hartree energ DENC = -37760.81619085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00418270 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03725030 eigenvalues EBANDS = -2773.26213660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.70613438 eV energy without entropy = -139.66888409 energy(sigma->0) = -139.69371762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3255821E+03 (-0.3216073E+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 = 23584.31790778 -Hartree energ DENC = -37760.81619085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00418270 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02444953 eigenvalues EBANDS = -3098.85701281 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.28820982 eV energy without entropy = -465.26376029 energy(sigma->0) = -465.28005998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1268135E+02 (-0.1263338E+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 = 23584.31790778 -Hartree energ DENC = -37760.81619085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00418270 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02341065 eigenvalues EBANDS = -3111.53940633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.96956447 eV energy without entropy = -477.94615382 energy(sigma->0) = -477.96176092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4853522E+00 (-0.4850929E+00) number of electron 326.0000076 magnetization augmentation part 12.2209528 magnetization Broyden mixing: rms(total) = 0.42853E+01 rms(broyden)= 0.42819E+01 rms(prec ) = 0.44786E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -37760.81619085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00418270 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02345740 eigenvalues EBANDS = -3112.02471183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.45491671 eV energy without entropy = -478.43145932 energy(sigma->0) = -478.44709758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3008677E+02 (-0.1468163E+02) number of electron 326.0000073 magnetization augmentation part 9.3775056 magnetization Broyden mixing: rms(total) = 0.27075E+01 rms(broyden)= 0.27053E+01 rms(prec ) = 0.27621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9027 0.9027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38170.31580106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.43691446 PAW double counting = 19902.41613863 -19233.51091597 entropy T*S EENTRO = 0.02835424 eigenvalues EBANDS = -2692.62261488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.36814259 eV energy without entropy = -448.39649683 energy(sigma->0) = -448.37759401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2093503E+01 (-0.2498453E+01) number of electron 326.0000083 magnetization augmentation part 9.1307740 magnetization Broyden mixing: rms(total) = 0.13443E+01 rms(broyden)= 0.13420E+01 rms(prec ) = 0.14143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0044 1.2117 0.7972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38215.72528294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.29086004 PAW double counting = 26829.89557364 -26160.88119485 entropy T*S EENTRO = 0.00293810 eigenvalues EBANDS = -2649.05731567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.27463970 eV energy without entropy = -446.27757779 energy(sigma->0) = -446.27561906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) :-0.1705648E+01 (-0.4092090E+01) number of electron 326.0000073 magnetization augmentation part 8.9459733 magnetization Broyden mixing: rms(total) = 0.99291E+00 rms(broyden)= 0.98967E+00 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0243 1.2861 1.2861 0.5009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38225.59659275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.10103859 PAW double counting = 30862.47766739 -30193.24172750 entropy T*S EENTRO = 0.01238707 eigenvalues EBANDS = -2643.93284282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.98028803 eV energy without entropy = -447.99267510 energy(sigma->0) = -447.98441705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.2060500E+01 (-0.2513749E+00) number of electron 326.0000069 magnetization augmentation part 9.0500259 magnetization Broyden mixing: rms(total) = 0.63571E+00 rms(broyden)= 0.63523E+00 rms(prec ) = 0.69685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 1.9615 1.0861 1.0861 0.5932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38237.04708626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.21686632 PAW double counting = 32855.10493448 -32185.57258950 entropy T*S EENTRO = 0.01558668 eigenvalues EBANDS = -2631.83728193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91978824 eV energy without entropy = -445.93537492 energy(sigma->0) = -445.92498380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1030016E+01 (-0.2177289E+01) number of electron 326.0000080 magnetization augmentation part 9.5115993 magnetization Broyden mixing: rms(total) = 0.88384E+00 rms(broyden)= 0.87826E+00 rms(prec ) = 0.99267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 2.3470 0.9945 0.9945 0.5706 0.5706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38263.91042221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.04105128 PAW double counting = 34130.41342342 -33460.67685939 entropy T*S EENTRO = -0.02117683 eigenvalues EBANDS = -2607.99560253 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.94980429 eV energy without entropy = -446.92862745 energy(sigma->0) = -446.94274534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) : 0.1557256E+01 (-0.1388710E+00) number of electron 326.0000074 magnetization augmentation part 9.2555238 magnetization Broyden mixing: rms(total) = 0.17884E+00 rms(broyden)= 0.17296E+00 rms(prec ) = 0.18052E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9961 2.3361 1.0330 1.0330 0.5621 0.5061 0.5061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38277.83827258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33225710 PAW double counting = 34971.00377826 -34301.50422449 entropy T*S EENTRO = -0.05187867 eigenvalues EBANDS = -2593.53399029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39254868 eV energy without entropy = -445.34067001 energy(sigma->0) = -445.37525579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1156863E+00 (-0.7502365E-01) number of electron 326.0000077 magnetization augmentation part 9.3048377 magnetization Broyden mixing: rms(total) = 0.34102E+00 rms(broyden)= 0.34049E+00 rms(prec ) = 0.38546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9901 2.3009 1.0516 1.0516 0.7777 0.7777 0.4857 0.4857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38279.07501630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40965900 PAW double counting = 34954.19845404 -34284.70809040 entropy T*S EENTRO = -0.06458383 eigenvalues EBANDS = -2592.46843948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50823498 eV energy without entropy = -445.44365115 energy(sigma->0) = -445.48670704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) :-0.1787197E-01 (-0.1562035E+00) number of electron 326.0000071 magnetization augmentation part 9.1132359 magnetization Broyden mixing: rms(total) = 0.26789E+00 rms(broyden)= 0.26368E+00 rms(prec ) = 0.30197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 2.3358 1.5857 0.7823 0.7823 0.9566 0.9566 0.6095 0.3542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38278.48236235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56128390 PAW double counting = 34937.18773437 -34267.69240575 entropy T*S EENTRO = -0.02336866 eigenvalues EBANDS = -2593.27677044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52610695 eV energy without entropy = -445.50273829 energy(sigma->0) = -445.51831740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) : 0.6044176E-01 (-0.3979770E-01) number of electron 326.0000075 magnetization augmentation part 9.2360329 magnetization Broyden mixing: rms(total) = 0.12713E+00 rms(broyden)= 0.12481E+00 rms(prec ) = 0.14165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 2.5831 2.5831 0.9207 0.9207 0.7234 0.7234 0.6199 0.6199 0.3378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38281.40876279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60871783 PAW double counting = 34821.50617532 -34151.93182192 entropy T*S EENTRO = -0.06320957 eigenvalues EBANDS = -2590.37654605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46566519 eV energy without entropy = -445.40245563 energy(sigma->0) = -445.44459534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1827084E-01 (-0.3676103E-02) number of electron 326.0000076 magnetization augmentation part 9.2597622 magnetization Broyden mixing: rms(total) = 0.19183E+00 rms(broyden)= 0.19153E+00 rms(prec ) = 0.21897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0951 2.6262 2.6262 0.6660 0.6660 0.9439 0.9439 0.7814 0.7814 0.5622 0.3543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.28607707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.72399226 PAW double counting = 34695.84327197 -34026.22824833 entropy T*S EENTRO = -0.06748295 eigenvalues EBANDS = -2588.66917390 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48393604 eV energy without entropy = -445.41645309 energy(sigma->0) = -445.46144172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) : 0.2051932E-01 (-0.9167679E-02) number of electron 326.0000073 magnetization augmentation part 9.1790463 magnetization Broyden mixing: rms(total) = 0.56499E-01 rms(broyden)= 0.52911E-01 rms(prec ) = 0.60770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0779 2.8208 2.4481 1.0245 1.0245 0.6947 0.6947 0.8155 0.7319 0.7319 0.5070 0.3629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.47131132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79447940 PAW double counting = 34714.59141756 -34045.00111649 entropy T*S EENTRO = -0.04026458 eigenvalues EBANDS = -2588.53640327 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46341671 eV energy without entropy = -445.42315214 energy(sigma->0) = -445.44999519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.9668994E-02 (-0.8881111E-03) number of electron 326.0000073 magnetization augmentation part 9.1680341 magnetization Broyden mixing: rms(total) = 0.85259E-01 rms(broyden)= 0.85024E-01 rms(prec ) = 0.96745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 2.8075 2.3470 1.3074 1.0139 0.8506 0.8506 0.6058 0.6058 0.6667 0.6667 0.5748 0.3561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.00098082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83572695 PAW double counting = 34723.66013562 -34054.07752397 entropy T*S EENTRO = -0.03548963 eigenvalues EBANDS = -2588.05473584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47308571 eV energy without entropy = -445.43759608 energy(sigma->0) = -445.46125583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2827855E-02 (-0.1423034E-03) number of electron 326.0000074 magnetization augmentation part 9.1738354 magnetization Broyden mixing: rms(total) = 0.59209E-01 rms(broyden)= 0.59195E-01 rms(prec ) = 0.67291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0600 2.5453 2.3670 1.7309 0.9695 0.9695 0.8563 0.8563 0.6523 0.6523 0.6658 0.6658 0.4899 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.35180309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85174017 PAW double counting = 34728.64781947 -34059.06833891 entropy T*S EENTRO = -0.04058361 eigenvalues EBANDS = -2587.70887386 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47025785 eV energy without entropy = -445.42967424 energy(sigma->0) = -445.45672998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.8293055E-03 (-0.1977616E-03) number of electron 326.0000074 magnetization augmentation part 9.1900061 magnetization Broyden mixing: rms(total) = 0.13625E-01 rms(broyden)= 0.12954E-01 rms(prec ) = 0.15058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 2.8063 2.4753 1.4518 1.4518 0.9572 0.9572 1.1182 0.6537 0.6537 0.9330 0.6550 0.6550 0.5373 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.31889540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83818691 PAW double counting = 34709.97619379 -34040.39268957 entropy T*S EENTRO = -0.04844269 eigenvalues EBANDS = -2587.72356357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46942855 eV energy without entropy = -445.42098586 energy(sigma->0) = -445.45328098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2790924E-02 (-0.1511115E-03) number of electron 326.0000074 magnetization augmentation part 9.1999911 magnetization Broyden mixing: rms(total) = 0.15081E-01 rms(broyden)= 0.14790E-01 rms(prec ) = 0.17248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 3.3321 2.4608 2.4608 0.9546 0.9546 0.6576 0.6576 1.0041 1.0041 0.8856 0.8856 0.6534 0.6534 0.5342 0.3585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.32612284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83599970 PAW double counting = 34682.54512910 -34012.95912260 entropy T*S EENTRO = -0.05237516 eigenvalues EBANDS = -2587.71550966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47221947 eV energy without entropy = -445.41984431 energy(sigma->0) = -445.45476108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1571120E-02 (-0.2738798E-04) number of electron 326.0000074 magnetization augmentation part 9.2014252 magnetization Broyden mixing: rms(total) = 0.16032E-01 rms(broyden)= 0.16019E-01 rms(prec ) = 0.18325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1210 3.2497 2.4314 2.4314 0.9560 0.9560 0.9792 0.9792 0.9022 0.9022 0.6565 0.6565 0.6793 0.6291 0.6291 0.3584 0.5394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.32414845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84018311 PAW double counting = 34678.04276221 -34008.45624480 entropy T*S EENTRO = -0.05243584 eigenvalues EBANDS = -2587.72368881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47379059 eV energy without entropy = -445.42135475 energy(sigma->0) = -445.45631198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.9939234E-04 (-0.5117010E-05) number of electron 326.0000074 magnetization augmentation part 9.2006756 magnetization Broyden mixing: rms(total) = 0.13114E-01 rms(broyden)= 0.13114E-01 rms(prec ) = 0.15051E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1532 3.2044 2.3843 2.3843 1.2452 1.2452 1.0402 1.0402 0.6554 0.6554 0.8733 0.8733 0.8918 0.8918 0.6636 0.6636 0.5345 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.29263745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84099207 PAW double counting = 34682.22059534 -34012.63393572 entropy T*S EENTRO = -0.05196843 eigenvalues EBANDS = -2587.75671778 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47388998 eV energy without entropy = -445.42192156 energy(sigma->0) = -445.45656717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1022907E-02 (-0.2021166E-04) number of electron 326.0000074 magnetization augmentation part 9.1955149 magnetization Broyden mixing: rms(total) = 0.23843E-02 rms(broyden)= 0.19904E-02 rms(prec ) = 0.24234E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 4.6522 2.8854 2.5296 1.7949 0.9726 0.9726 1.2058 0.6557 0.6557 0.8370 0.8370 0.9362 0.9362 0.8268 0.6535 0.6535 0.3584 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.17265581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84675509 PAW double counting = 34699.61568636 -34030.02999243 entropy T*S EENTRO = -0.04972653 eigenvalues EBANDS = -2587.88476154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47491289 eV energy without entropy = -445.42518636 energy(sigma->0) = -445.45833738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.7094905E-03 (-0.1620108E-04) number of electron 326.0000074 magnetization augmentation part 9.1950155 magnetization Broyden mixing: rms(total) = 0.20505E-02 rms(broyden)= 0.20425E-02 rms(prec ) = 0.21390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2810 5.1293 2.5623 2.5623 2.3087 0.9624 0.9624 0.9957 0.9957 0.9651 0.9651 0.8232 0.8232 0.6558 0.6558 0.7719 0.3584 0.6529 0.6529 0.5353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.08841222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84831931 PAW double counting = 34703.64739249 -34034.06289501 entropy T*S EENTRO = -0.04987012 eigenvalues EBANDS = -2587.96993880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47562238 eV energy without entropy = -445.42575226 energy(sigma->0) = -445.45899901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.6502815E-04 (-0.2621207E-05) number of electron 326.0000074 magnetization augmentation part 9.1949793 magnetization Broyden mixing: rms(total) = 0.20741E-02 rms(broyden)= 0.20713E-02 rms(prec ) = 0.22384E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 5.8101 2.8937 2.2085 2.2085 1.1334 1.1334 0.9518 0.9518 1.0115 0.9691 0.9691 0.6558 0.6558 0.7992 0.7992 0.8818 0.6543 0.6543 0.3584 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38284.02839856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84614021 PAW double counting = 34699.94953325 -34030.36413885 entropy T*S EENTRO = -0.04975892 eigenvalues EBANDS = -2588.02884651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47568741 eV energy without entropy = -445.42592849 energy(sigma->0) = -445.45910110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5917673E-04 (-0.6712138E-06) number of electron 326.0000074 magnetization augmentation part 9.1954268 magnetization Broyden mixing: rms(total) = 0.11371E-02 rms(broyden)= 0.11359E-02 rms(prec ) = 0.12231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 6.3846 2.8951 2.4679 1.6683 1.6683 1.4428 1.4428 0.9527 0.9527 0.9422 0.9422 0.6557 0.6557 0.7971 0.7971 0.8781 0.8465 0.3584 0.5352 0.6531 0.6531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.97262208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84427781 PAW double counting = 34697.12039370 -34027.53472826 entropy T*S EENTRO = -0.04987157 eigenvalues EBANDS = -2588.08297817 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47574658 eV energy without entropy = -445.42587502 energy(sigma->0) = -445.45912273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.6565499E-04 (-0.1187574E-05) number of electron 326.0000074 magnetization augmentation part 9.1961779 magnetization Broyden mixing: rms(total) = 0.10468E-02 rms(broyden)= 0.10349E-02 rms(prec ) = 0.11972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 7.1999 2.9218 2.5184 1.8156 1.8156 1.3606 1.3606 1.1802 0.9447 0.9447 0.9762 0.9762 0.6556 0.6556 0.7863 0.7863 0.3584 0.8265 0.8265 0.5352 0.6537 0.6537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.89908363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84305805 PAW double counting = 34694.18440402 -34024.59851882 entropy T*S EENTRO = -0.05013008 eigenvalues EBANDS = -2588.15532376 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47581224 eV energy without entropy = -445.42568216 energy(sigma->0) = -445.45910221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3001292E-04 (-0.1937275E-06) number of electron 326.0000074 magnetization augmentation part 9.1962117 magnetization Broyden mixing: rms(total) = 0.11655E-02 rms(broyden)= 0.11649E-02 rms(prec ) = 0.13373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 7.5004 3.0546 2.6279 2.3535 1.4184 1.4184 1.4416 1.4416 0.9487 0.9487 0.6556 0.6556 0.9577 0.9577 0.7917 0.7917 0.3584 0.8793 0.8793 0.8388 0.6534 0.6534 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.85463631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84277885 PAW double counting = 34694.19414320 -34024.60830020 entropy T*S EENTRO = -0.05014401 eigenvalues EBANDS = -2588.19946577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47584225 eV energy without entropy = -445.42569825 energy(sigma->0) = -445.45912758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1687955E-04 (-0.1447904E-06) number of electron 326.0000074 magnetization augmentation part 9.1958247 magnetization Broyden mixing: rms(total) = 0.13609E-03 rms(broyden)= 0.92892E-04 rms(prec ) = 0.12235E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 7.6625 3.2091 2.7742 2.3401 1.4794 1.4794 1.5192 1.5192 0.9478 0.9478 0.6556 0.6556 1.0264 1.0264 0.7897 0.7897 0.9586 0.9586 0.9376 0.3584 0.7817 0.6534 0.6534 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.81398031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84259301 PAW double counting = 34694.78154343 -34025.19578297 entropy T*S EENTRO = -0.04995737 eigenvalues EBANDS = -2588.24005690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47585913 eV energy without entropy = -445.42590176 energy(sigma->0) = -445.45920668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1370882E-04 (-0.1157440E-06) number of electron 326.0000074 magnetization augmentation part 9.1956331 magnetization Broyden mixing: rms(total) = 0.53816E-03 rms(broyden)= 0.53417E-03 rms(prec ) = 0.60796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 7.7511 3.3470 2.7601 2.3006 2.0666 1.5115 1.5115 1.2848 1.2848 0.9500 0.9500 0.6557 0.6557 0.7909 0.7909 0.9841 0.9841 1.0295 1.0295 0.3584 0.5352 0.6534 0.6534 0.8089 0.8325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.77845329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84243779 PAW double counting = 34694.94767044 -34025.36200564 entropy T*S EENTRO = -0.04987520 eigenvalues EBANDS = -2588.27542893 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47587284 eV energy without entropy = -445.42599764 energy(sigma->0) = -445.45924778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5687409E-05 (-0.3576799E-07) number of electron 326.0000074 magnetization augmentation part 9.1956331 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23584.31790778 -Hartree energ DENC = -38283.75818850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84218772 PAW double counting = 34694.61418018 -34025.02845670 entropy T*S EENTRO = -0.04993117 eigenvalues EBANDS = -2588.29545206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47587853 eV energy without entropy = -445.42594736 energy(sigma->0) = -445.45923481 -------------------------------------------------------------------------------------------------------- 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 -89.7813 2 -89.8025 3 -89.7766 4 -89.7755 5 -89.9582 6 -89.9613 7 -89.6432 8 -90.1216 9 -89.6405 10 -90.1116 11 -90.2543 12 -89.7440 13 -89.7746 14 -89.7571 15 -89.8209 16 -89.8719 17 -89.8112 18 -89.7649 19 -90.1166 20 -89.7615 21 -90.1248 22 -89.7721 23 -89.8299 24 -89.7823 25 -89.7783 26 -89.9839 27 -89.9467 28 -89.6092 29 -90.1262 30 -89.6295 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----------------------------------------------------------------------------------- 6.50797 7.79018 0.68443 -0.003275 0.018507 0.015614 6.51076 9.75716 4.82212 0.008166 -0.003358 0.008831 0.76128 7.78641 2.09459 -0.007948 0.011101 -0.003054 0.76337 9.71602 3.45256 -0.019367 -0.012910 -0.007427 6.57477 13.69287 4.75271 -0.006293 -0.038703 -0.064207 0.80525 13.62944 3.33126 0.080512 0.004141 0.026907 6.53414 11.62686 0.69739 -0.005588 -0.004990 -0.018650 6.47840 5.81607 4.79284 -0.000105 -0.003877 -0.007724 0.77112 11.62142 2.10474 0.015621 -0.020428 -0.025660 0.73041 5.79812 3.40309 -0.002041 0.008705 0.000534 2.65454 16.77082 5.60268 0.218938 -0.013470 -0.108643 6.50967 7.79808 6.12204 0.000890 0.000875 0.006335 6.51895 9.72865 10.17360 -0.006610 -0.017075 -0.016353 0.76433 7.82756 7.52166 -0.005170 -0.023926 -0.026687 0.76759 9.81518 8.79413 0.003264 -0.058078 0.053177 6.51952 13.62796 10.28133 0.061705 0.022745 -0.012250 0.81005 13.74016 8.96822 -0.036780 -0.381402 0.065522 6.52075 11.74679 6.10409 -0.002915 -0.014341 0.030147 6.47886 5.79735 10.21609 -0.000058 0.017493 0.001587 0.76570 11.82158 7.52284 0.000100 -0.040878 0.021657 0.73333 5.82752 8.82955 -0.001746 -0.004205 0.015577 2.67484 7.78510 0.68298 0.007585 0.013033 0.019029 2.67726 9.78668 4.82321 0.006296 -0.001553 -0.024811 4.58937 7.79506 2.09606 0.011745 -0.001182 -0.014241 4.59513 9.72633 3.45320 0.031939 -0.027611 -0.008611 2.74408 13.72834 4.70802 0.002704 -0.068497 -0.028065 4.67148 13.63131 3.32852 -0.072449 0.036970 0.070304 2.69674 11.59794 0.73981 0.027553 -0.021171 -0.012450 2.64603 5.82343 4.79109 0.004288 -0.014112 -0.015790 4.62981 11.62345 2.09217 0.017735 0.018374 0.043400 4.56216 5.80389 3.40285 0.006196 0.013201 0.001476 2.67397 7.81455 6.11171 0.009162 -0.021031 0.032707 2.67716 9.72453 10.18047 0.016203 -0.004392 -0.013880 4.58829 7.80676 7.51522 0.011835 0.005340 -0.002821 4.59528 9.78059 8.80551 0.010966 -0.015330 0.035384 2.70110 13.57885 10.33760 0.032818 0.021652 -0.015137 4.58669 13.67304 8.93228 0.046162 0.023246 0.010636 2.67575 11.78152 6.10551 0.016866 0.109886 -0.029058 2.64751 5.79504 10.21740 0.004531 -0.002999 -0.002578 4.59589 11.76374 7.50489 0.005210 0.030365 0.011284 4.56192 5.81368 8.82831 0.005359 -0.001732 0.007834 4.55910 16.71671 8.06661 -0.176018 0.048718 0.043442 2.82291 15.11130 5.55901 0.048437 0.069174 -0.009605 0.84376 14.93946 2.28608 -0.007062 -0.030482 -0.007507 2.56393 4.52214 5.86209 -0.004706 0.009870 0.016278 0.64629 4.48818 2.34223 0.001968 0.009929 -0.001290 2.79990 14.90747 0.52405 0.020946 0.002412 0.037376 1.10798 15.19299 8.26866 -0.643101 0.427178 -0.340293 2.56202 4.48877 0.44466 -0.000688 -0.003950 0.003360 0.64813 4.54000 7.74206 -0.000374 0.009789 -0.006455 6.61591 14.98382 5.77804 0.143141 0.130767 0.026261 4.71344 14.95807 2.30370 0.030530 -0.034117 -0.013919 6.39398 4.51413 5.86329 0.001247 0.003812 0.006092 4.47964 4.49483 2.34047 -0.000131 0.014821 -0.000582 6.59263 14.94635 0.48532 0.015993 0.007026 -0.001947 4.57291 15.08005 8.07912 0.022876 0.042665 0.028253 6.39474 4.48956 0.44231 0.006005 0.012242 -0.002710 4.48013 4.52291 7.74475 0.001699 0.006148 -0.002116 0.08093 15.02046 1.62811 -0.036528 0.044645 -0.025808 7.15335 4.43431 6.51692 0.002158 -0.005934 0.000258 1.40359 4.39947 1.68870 0.002375 -0.001311 0.004595 2.01930 15.04778 1.14570 -0.012973 0.018938 0.036112 0.37711 15.69022 7.82387 0.532067 -0.116602 0.125370 7.15243 4.40154 1.09540 -0.000930 -0.004947 -0.001523 1.40955 4.44899 7.09204 0.001482 0.004438 0.002050 7.16287 15.77619 5.57155 -0.065059 -0.006015 0.074218 3.93569 15.04552 1.65954 0.003106 0.019145 -0.003921 3.32427 4.42989 6.51249 0.002407 0.008396 0.000651 5.23723 4.40693 1.68697 -0.002159 -0.003879 0.006279 5.82864 15.05458 1.13919 -0.000279 0.021356 0.013883 3.32020 4.40296 1.09757 -0.001023 -0.006260 -0.001470 5.24042 4.43790 7.09234 0.001643 -0.006210 0.003498 3.30199 19.15429 7.16917 -0.006720 -0.121892 0.005621 3.38611 17.40832 7.04077 -0.157648 0.327010 0.076369 6.05177 17.18880 7.74322 -0.066716 -0.037689 0.086099 2.32833 17.24812 4.10037 -0.090956 0.133031 -0.122786 4.17699 17.23643 9.52453 0.161009 -0.084785 0.211891 1.06004 16.89189 6.10009 0.174352 -0.031339 -0.090685 3.28307 20.11541 7.21470 -0.017134 0.125825 0.018801 4.39754 17.33974 5.30027 -0.377239 -0.540308 -0.213984 ----------------------------------------------------------------------------------- total drift: 0.051178 0.003352 0.037097 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4758785286 eV energy without entropy= -445.4259473618 energy(sigma->0) = -445.45923481 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.922 0.056 1.703 2 0.723 0.928 0.061 1.712 3 0.724 0.924 0.057 1.705 4 0.723 0.933 0.062 1.718 5 0.707 0.921 0.166 1.794 6 0.712 0.919 0.153 1.784 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.769 9 0.726 0.941 0.059 1.726 10 0.706 0.916 0.148 1.771 11 0.597 0.895 0.463 1.955 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.921 0.060 1.705 16 0.711 0.926 0.152 1.789 17 0.707 0.932 0.171 1.811 18 0.725 0.922 0.056 1.703 19 0.706 0.916 0.148 1.770 20 0.728 0.913 0.055 1.695 21 0.706 0.914 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.725 0.923 0.056 1.703 25 0.723 0.932 0.062 1.717 26 0.704 0.914 0.178 1.796 27 0.714 0.916 0.152 1.781 28 0.726 0.945 0.060 1.731 29 0.706 0.914 0.148 1.769 30 0.726 0.941 0.059 1.726 31 0.706 0.916 0.148 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.706 36 0.710 0.936 0.154 1.800 37 0.703 0.919 0.169 1.791 38 0.726 0.917 0.055 1.697 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.056 1.698 41 0.706 0.915 0.148 1.769 42 0.628 0.955 0.487 2.070 43 1.237 2.969 0.005 4.211 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.938 0.009 4.194 48 1.250 2.931 0.010 4.192 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.248 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.192 56 1.236 2.972 0.005 4.213 57 1.247 2.931 0.009 4.188 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 0.144 63 0.144 0.005 0.000 0.150 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 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 0.136 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 0.137 0.007 0.001 0.144 74 1.028 2.025 0.007 3.061 75 1.474 3.749 0.006 5.228 76 1.474 3.753 0.006 5.232 77 1.475 3.748 0.006 5.229 78 1.471 3.750 0.004 5.224 79 1.471 3.748 0.007 5.226 80 1.488 3.657 0.003 5.149 -------------------------------------------------- tot 61.83 110.33 5.02 177.18 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 800.772 User time (sec): 798.840 System time (sec): 1.932 Elapsed time (sec): 800.806 Maximum memory used (kb): 1605668. Average memory used (kb): N/A Minor page faults: 192070 Major page faults: 0 Voluntary context switches: 8430