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 16:45:19 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 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.104 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.338 0.657 0.525- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.099 0.541 0.823- 48 1.67 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 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 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 23 2.37 40 2.38 26 2.38 20 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.658 0.742- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.361 0.593 0.519- 11 1.63 26 1.66 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.598 0.747- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 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 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.593 0.594 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.024 0.622 0.737- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.520- 51 0.98 67 0.513 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 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.724 0.640- 74 1.04 74 0.462 0.683 0.637- 73 1.04 11 1.68 42 1.68 75 0.804 0.674 0.722- 42 1.61 76 0.377 0.680 0.391- 11 1.59 77 0.560 0.681 0.877- 42 1.60 78 0.132 0.670 0.545- 11 1.62 79 0.435 0.792 0.658- 80 1.65 80 0.571 0.780 0.544- 79 1.65 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) 0.848139400 0.306898780 0.063224120 0.848427190 0.385104590 0.444719970 0.098010630 0.306847590 0.193002550 0.098246430 0.383061000 0.317896590 0.854597740 0.541002450 0.435550380 0.103648030 0.537383680 0.308413280 0.849339350 0.458333870 0.065005750 0.844605480 0.229089260 0.442042090 0.099482500 0.458338210 0.193004190 0.094542810 0.228388920 0.314136680 0.337593910 0.656947760 0.524767640 0.848388510 0.307512610 0.564444560 0.849132040 0.383357320 0.939025440 0.098381460 0.307795310 0.693481630 0.099271650 0.385859440 0.812248850 0.849355830 0.537164750 0.948542270 0.099296460 0.541060510 0.823263280 0.849989720 0.464002160 0.562621620 0.844667500 0.228326620 0.942665770 0.098850280 0.464761230 0.693209850 0.094695490 0.229141090 0.814991160 0.348010800 0.306879460 0.063262820 0.348635020 0.384993150 0.444408580 0.598071320 0.306843890 0.192858000 0.598808080 0.382988240 0.317790000 0.355092390 0.539199020 0.432961080 0.605544180 0.537728710 0.308258340 0.349783140 0.458166870 0.065981860 0.344661550 0.228940560 0.441947530 0.600180720 0.458485840 0.193526140 0.594643210 0.228420420 0.314028810 0.348243290 0.307370370 0.564374920 0.349025870 0.383405620 0.939414340 0.598303350 0.307683590 0.693338240 0.599005030 0.385625690 0.812342750 0.347757010 0.536665350 0.950297670 0.596725920 0.539118420 0.824449760 0.349255390 0.463708670 0.563323370 0.344603470 0.228302040 0.942761340 0.599810100 0.464054410 0.692439150 0.594618590 0.229088780 0.815008060 0.601728790 0.658289110 0.742381250 0.360640270 0.593127150 0.519147620 0.111561600 0.589634830 0.212292740 0.333729810 0.177715910 0.541355770 0.083491700 0.176715420 0.215995010 0.361824540 0.588679530 0.046331870 0.121181310 0.597861040 0.747056060 0.333561690 0.176699870 0.041076540 0.083748730 0.178219460 0.714751360 0.847882630 0.595027250 0.521767440 0.613865860 0.589416120 0.210918070 0.833616770 0.177936960 0.541623310 0.583705760 0.176733960 0.215920540 0.861883290 0.589371610 0.044470950 0.592971840 0.594128860 0.742787690 0.833734150 0.176749970 0.041046010 0.583635510 0.178132250 0.714877330 0.011866570 0.593208650 0.151887170 0.932891610 0.174672040 0.601786240 0.182500200 0.173256900 0.155848350 0.261915160 0.593316660 0.105986960 0.024292040 0.622325480 0.736838490 0.932648060 0.173341850 0.101311550 0.183115290 0.174815270 0.654718840 0.942294630 0.621081010 0.520117290 0.512930080 0.593303310 0.151559050 0.432899480 0.174432950 0.601574940 0.682645540 0.173294720 0.155702640 0.762119300 0.593564200 0.104830190 0.432553270 0.173267530 0.101255120 0.682981910 0.174803450 0.654793350 0.455841530 0.723736240 0.639862030 0.461586590 0.682920510 0.637307310 0.803551290 0.673744750 0.721592820 0.376554690 0.679948560 0.390630570 0.559923280 0.680964550 0.876660480 0.131902510 0.669509390 0.544626950 0.435366280 0.792300940 0.658393150 0.571458270 0.780139830 0.544137870 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) 0.84813940 0.30689878 0.06322412 0.84842719 0.38510459 0.44471997 0.09801063 0.30684759 0.19300255 0.09824643 0.38306100 0.31789659 0.85459774 0.54100245 0.43555038 0.10364803 0.53738368 0.30841328 0.84933935 0.45833387 0.06500575 0.84460548 0.22908926 0.44204209 0.09948250 0.45833821 0.19300419 0.09454281 0.22838892 0.31413668 0.33759391 0.65694776 0.52476764 0.84838851 0.30751261 0.56444456 0.84913204 0.38335732 0.93902544 0.09838146 0.30779531 0.69348163 0.09927165 0.38585944 0.81224885 0.84935583 0.53716475 0.94854227 0.09929646 0.54106051 0.82326328 0.84998972 0.46400216 0.56262162 0.84466750 0.22832662 0.94266577 0.09885028 0.46476123 0.69320985 0.09469549 0.22914109 0.81499116 0.34801080 0.30687946 0.06326282 0.34863502 0.38499315 0.44440858 0.59807132 0.30684389 0.19285800 0.59880808 0.38298824 0.31779000 0.35509239 0.53919902 0.43296108 0.60554418 0.53772871 0.30825834 0.34978314 0.45816687 0.06598186 0.34466155 0.22894056 0.44194753 0.60018072 0.45848584 0.19352614 0.59464321 0.22842042 0.31402881 0.34824329 0.30737037 0.56437492 0.34902587 0.38340562 0.93941434 0.59830335 0.30768359 0.69333824 0.59900503 0.38562569 0.81234275 0.34775701 0.53666535 0.95029767 0.59672592 0.53911842 0.82444976 0.34925539 0.46370867 0.56332337 0.34460347 0.22830204 0.94276134 0.59981010 0.46405441 0.69243915 0.59461859 0.22908878 0.81500806 0.60172879 0.65828911 0.74238125 0.36064027 0.59312715 0.51914762 0.11156160 0.58963483 0.21229274 0.33372981 0.17771591 0.54135577 0.08349170 0.17671542 0.21599501 0.36182454 0.58867953 0.04633187 0.12118131 0.59786104 0.74705606 0.33356169 0.17669987 0.04107654 0.08374873 0.17821946 0.71475136 0.84788263 0.59502725 0.52176744 0.61386586 0.58941612 0.21091807 0.83361677 0.17793696 0.54162331 0.58370576 0.17673396 0.21592054 0.86188329 0.58937161 0.04447095 0.59297184 0.59412886 0.74278769 0.83373415 0.17674997 0.04104601 0.58363551 0.17813225 0.71487733 0.01186657 0.59320865 0.15188717 0.93289161 0.17467204 0.60178624 0.18250020 0.17325690 0.15584835 0.26191516 0.59331666 0.10598696 0.02429204 0.62232548 0.73683849 0.93264806 0.17334185 0.10131155 0.18311529 0.17481527 0.65471884 0.94229463 0.62108101 0.52011729 0.51293008 0.59330331 0.15155905 0.43289948 0.17443295 0.60157494 0.68264554 0.17329472 0.15570264 0.76211930 0.59356420 0.10483019 0.43255327 0.17326753 0.10125512 0.68298191 0.17480345 0.65479335 0.45584153 0.72373624 0.63986203 0.46158659 0.68292051 0.63730731 0.80355129 0.67374475 0.72159282 0.37655469 0.67994856 0.39063057 0.55992328 0.68096455 0.87666048 0.13190251 0.66950939 0.54462695 0.43536628 0.79230094 0.65839315 0.57145827 0.78013983 0.54413787 position of ions in cartesian coordinates (Angst): 6.49937704 7.77257988 0.68517623 6.50158240 9.75323587 4.81954594 0.75106526 7.77128343 2.09161882 0.75287222 9.70147950 3.44512800 6.54886794 13.70153625 4.72017271 0.79426522 13.60988656 3.34235490 6.50857237 11.60785526 0.70448421 6.47229625 5.80196042 4.79052506 0.76234435 11.60796517 2.09163659 0.72449101 5.78422347 3.40438088 2.58701589 16.63799036 5.68704335 6.50128599 7.78812586 6.11703245 6.50698374 9.70898416 10.17646284 0.75390697 7.79528558 7.51544073 0.76072858 9.77235335 8.80255197 6.50869866 13.60434189 10.27959920 0.76091870 13.70300669 8.92191821 6.51355622 11.75141150 6.09727678 6.47277152 5.78264564 10.21591404 0.75749958 11.77063586 7.51249538 0.72566101 5.80327307 8.83227110 2.66684156 7.77209058 0.68559563 2.67162502 9.75041352 4.81617133 4.58308033 7.77118973 2.09005229 4.58872620 9.69963676 3.44397286 2.72110849 13.65586222 4.69211179 4.64034561 13.61862486 3.34067578 2.68042318 11.60362578 0.71506257 2.64117592 5.79819441 4.78950029 4.59924488 11.61170408 2.09729310 4.55681038 5.78502124 3.40321186 2.66862316 7.78452346 6.11627775 2.67462014 9.71020741 10.18067745 4.58485840 7.79245614 7.51388677 4.59023545 9.76643335 8.80356959 2.66489674 13.59169399 10.29862293 4.57277040 13.65382093 8.93477641 2.67637898 11.74397852 6.10488182 2.64073085 5.78202313 10.21694976 4.59640478 11.75273480 7.50414310 4.55662172 5.80194826 8.83245425 4.61110789 16.67196166 8.04537863 2.76362245 15.02165683 5.62613774 0.85490770 14.93320963 2.30067162 2.55740491 4.50086868 5.86681323 0.63980525 4.47553007 2.34079408 2.77269763 14.90901551 0.50211052 0.92862450 15.14154827 8.09604076 2.55611659 4.47513625 0.44515714 0.64177489 4.51362169 7.74594632 6.49740938 15.06977914 5.65452941 4.70411547 14.92767054 2.28577396 6.38808867 4.50646704 5.86971263 4.47299561 4.47599962 2.33998703 6.60469784 14.92654327 0.48194325 4.54400251 15.04702633 8.04978332 6.38898816 4.47640509 0.44482628 4.47245728 4.51141299 7.74731149 0.09093471 15.02372091 1.64604075 7.14884170 4.42377902 6.52171395 1.39851728 4.38793890 1.68896909 2.00708206 15.02645639 1.14860824 0.18615233 15.76113957 7.98531029 7.14697535 4.39009036 1.09793961 1.40323078 4.42740649 7.09535830 7.22089798 15.72962188 5.63664630 3.93063450 15.02611829 1.64248483 3.31735201 4.41772378 6.51942403 5.23118104 4.38889674 1.68738999 5.84019641 15.03272564 1.13607202 3.31469896 4.38820812 1.09732806 5.23375867 4.42710714 7.09616578 3.49315923 18.32948876 6.93435118 3.53718420 17.29578142 6.90666502 6.15769389 17.06339429 7.82008900 2.88557624 17.22051322 4.23336505 4.29074809 17.24624439 9.50059755 1.01078212 16.95612871 5.90226386 3.33625534 20.06597207 7.13517775 4.37914187 19.75797736 5.89696357 -------------------------------------------------------------------------------------------------------- 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 810200. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9185. 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 2339 Maximum index for augmentation-charges 4218 (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) : 0.2097232E+04 (-0.1159955E+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 = 22058.71701923 -Hartree energ DENC = -36241.44152212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78632394 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02683673 eigenvalues EBANDS = -529.94439746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.23161320 eV energy without entropy = 2097.20477647 energy(sigma->0) = 2097.22266762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2236985E+04 (-0.2149628E+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 = 22058.71701923 -Hartree energ DENC = -36241.44152212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78632394 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00517053 eigenvalues EBANDS = -2766.90726171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.75291725 eV energy without entropy = -139.75808778 energy(sigma->0) = -139.75464076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3222947E+03 (-0.3184936E+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 = 22058.71701923 -Hartree energ DENC = -36241.44152212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78632394 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00538249 eigenvalues EBANDS = -3089.20214891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.04759249 eV energy without entropy = -462.05297498 energy(sigma->0) = -462.04938665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1365812E+02 (-0.1347426E+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 = 22058.71701923 -Hartree energ DENC = -36241.44152212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78632394 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02945023 eigenvalues EBANDS = -3102.82543687 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.70571317 eV energy without entropy = -475.67626294 energy(sigma->0) = -475.69589642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4899600E+00 (-0.4895929E+00) number of electron 325.9999742 magnetization augmentation part 12.3535415 magnetization Broyden mixing: rms(total) = 0.43407E+01 rms(broyden)= 0.43377E+01 rms(prec ) = 0.45463E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36241.44152212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78632394 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02977600 eigenvalues EBANDS = -3103.31507110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.19567316 eV energy without entropy = -476.16589717 energy(sigma->0) = -476.18574783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1960446E+02 (-0.1945412E+02) number of electron 325.9999789 magnetization augmentation part 7.8851205 magnetization Broyden mixing: rms(total) = 0.40909E+01 rms(broyden)= 0.40891E+01 rms(prec ) = 0.44896E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5428 0.5428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36628.82888080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.09802808 PAW double counting = 19959.37868050 -19290.99382782 entropy T*S EENTRO = 0.01936486 eigenvalues EBANDS = -2716.86346990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.59121164 eV energy without entropy = -456.61057650 energy(sigma->0) = -456.59766659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.4281613E+01 (-0.4271872E+01) number of electron 325.9999772 magnetization augmentation part 9.6095980 magnetization Broyden mixing: rms(total) = 0.21950E+01 rms(broyden)= 0.21925E+01 rms(prec ) = 0.23369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7633 1.1619 0.3646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36667.43887102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51624758 PAW double counting = 23602.82841937 -22932.39822298 entropy T*S EENTRO = -0.02190937 eigenvalues EBANDS = -2674.39415533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.30959832 eV energy without entropy = -452.28768894 energy(sigma->0) = -452.30229519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6966034E+01 (-0.9798240E+00) number of electron 325.9999762 magnetization augmentation part 9.4928804 magnetization Broyden mixing: rms(total) = 0.11209E+01 rms(broyden)= 0.11201E+01 rms(prec ) = 0.12138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 0.3912 0.9576 1.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36712.94099172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36715612 PAW double counting = 29100.90692893 -28431.41729681 entropy T*S EENTRO = -0.06387028 eigenvalues EBANDS = -2625.79438424 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34356457 eV energy without entropy = -445.27969429 energy(sigma->0) = -445.32227448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.9044513E+00 (-0.3483446E+01) number of electron 325.9999741 magnetization augmentation part 8.9102464 magnetization Broyden mixing: rms(total) = 0.98534E+00 rms(broyden)= 0.97705E+00 rms(prec ) = 0.10217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 1.8222 0.9710 0.3828 0.3828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36741.10651791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94544368 PAW double counting = 34316.28638627 -33647.66965329 entropy T*S EENTRO = 0.02921463 eigenvalues EBANDS = -2603.33178266 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.24801585 eV energy without entropy = -446.27723047 energy(sigma->0) = -446.25775405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6673950E+00 (-0.1410093E+00) number of electron 325.9999745 magnetization augmentation part 8.8926603 magnetization Broyden mixing: rms(total) = 0.84956E+00 rms(broyden)= 0.84923E+00 rms(prec ) = 0.89320E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0298 1.3701 1.3701 0.3998 1.1037 0.9053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36742.95590416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.06831566 PAW double counting = 34439.34682769 -33770.47474911 entropy T*S EENTRO = 0.00406450 eigenvalues EBANDS = -2601.16806886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58062085 eV energy without entropy = -445.58468534 energy(sigma->0) = -445.58197568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1300718E+01 (-0.2497761E+00) number of electron 325.9999749 magnetization augmentation part 9.1819052 magnetization Broyden mixing: rms(total) = 0.20919E+00 rms(broyden)= 0.20658E+00 rms(prec ) = 0.21773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1551 2.4030 1.4342 1.1665 0.3993 0.7638 0.7638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36745.97776251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.53388825 PAW double counting = 33790.99702367 -33121.32072355 entropy T*S EENTRO = -0.01839902 eigenvalues EBANDS = -2597.09282340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27990313 eV energy without entropy = -444.26150411 energy(sigma->0) = -444.27377012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.7711299E+00 (-0.4265781E+00) number of electron 325.9999774 magnetization augmentation part 9.7373251 magnetization Broyden mixing: rms(total) = 0.13553E+01 rms(broyden)= 0.13480E+01 rms(prec ) = 0.14821E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9748 2.3478 1.1464 1.1464 0.7827 0.7827 0.3969 0.2207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36761.98089861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79260463 PAW double counting = 34714.48702507 -34044.78157947 entropy T*S EENTRO = 0.01038982 eigenvalues EBANDS = -2583.17746795 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05103308 eV energy without entropy = -445.06142289 energy(sigma->0) = -445.05449635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.8889899E+00 (-0.2739369E+00) number of electron 325.9999746 magnetization augmentation part 9.0976076 magnetization Broyden mixing: rms(total) = 0.19306E+00 rms(broyden)= 0.14882E+00 rms(prec ) = 0.16544E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9360 2.3132 1.1741 1.1361 0.7281 0.7281 0.8254 0.3994 0.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36758.72240805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15203395 PAW double counting = 34922.23469989 -34252.68893460 entropy T*S EENTRO = -0.02729905 eigenvalues EBANDS = -2585.70902878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16204321 eV energy without entropy = -444.13474415 energy(sigma->0) = -444.15294352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1835221E+00 (-0.1209509E-01) number of electron 325.9999747 magnetization augmentation part 9.0885071 magnetization Broyden mixing: rms(total) = 0.12464E+00 rms(broyden)= 0.12283E+00 rms(prec ) = 0.13692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9800 2.2994 1.2111 1.2111 0.9329 0.9329 0.8219 0.8219 0.3983 0.1906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36760.89940995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09418889 PAW double counting = 34921.24783209 -34251.71750279 entropy T*S EENTRO = -0.02912053 eigenvalues EBANDS = -2583.64044644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34556529 eV energy without entropy = -444.31644476 energy(sigma->0) = -444.33585845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.6987079E-03 (-0.1074384E-02) number of electron 325.9999747 magnetization augmentation part 9.0821094 magnetization Broyden mixing: rms(total) = 0.15192E+00 rms(broyden)= 0.15173E+00 rms(prec ) = 0.16935E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 2.3746 1.5021 1.4047 1.0085 1.0085 0.3985 0.7925 0.7925 0.7519 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36762.75878443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17874592 PAW double counting = 34912.91232770 -34243.35904937 entropy T*S EENTRO = -0.02776275 eigenvalues EBANDS = -2581.89063450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34626400 eV energy without entropy = -444.31850125 energy(sigma->0) = -444.33700975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1483977E-01 (-0.8232840E-02) number of electron 325.9999749 magnetization augmentation part 9.1399372 magnetization Broyden mixing: rms(total) = 0.29938E-01 rms(broyden)= 0.27388E-01 rms(prec ) = 0.31925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 2.3965 2.1236 1.6167 0.8685 0.8685 0.9416 0.8244 0.8244 0.3985 0.6532 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36766.37882221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26109169 PAW double counting = 34892.34179260 -34222.76087480 entropy T*S EENTRO = -0.02105999 eigenvalues EBANDS = -2578.37244494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33142423 eV energy without entropy = -444.31036424 energy(sigma->0) = -444.32440423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1033402E-01 (-0.3732195E-03) number of electron 325.9999749 magnetization augmentation part 9.1337260 magnetization Broyden mixing: rms(total) = 0.41509E-01 rms(broyden)= 0.41504E-01 rms(prec ) = 0.46184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 2.7346 2.1877 1.2313 1.2313 0.9096 0.9096 0.3985 0.7699 0.7699 0.8706 0.6828 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36768.42981686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32586134 PAW double counting = 34901.76675235 -34232.19158020 entropy T*S EENTRO = -0.02223278 eigenvalues EBANDS = -2576.38963553 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34175825 eV energy without entropy = -444.31952547 energy(sigma->0) = -444.33434732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2082409E-02 (-0.1519910E-03) number of electron 325.9999749 magnetization augmentation part 9.1314633 magnetization Broyden mixing: rms(total) = 0.38663E-01 rms(broyden)= 0.38658E-01 rms(prec ) = 0.42792E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 2.6870 2.2611 1.2268 1.2268 1.0417 1.0417 0.9074 0.9074 0.3985 0.7662 0.7662 0.6171 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36770.10469795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37521945 PAW double counting = 34910.69818922 -34241.12830866 entropy T*S EENTRO = -0.02181267 eigenvalues EBANDS = -2574.76132348 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34384066 eV energy without entropy = -444.32202799 energy(sigma->0) = -444.33656977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1092782E-02 (-0.6546344E-04) number of electron 325.9999749 magnetization augmentation part 9.1375786 magnetization Broyden mixing: rms(total) = 0.27085E-01 rms(broyden)= 0.27054E-01 rms(prec ) = 0.29911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1268 2.7048 2.2831 2.2831 1.0812 1.0812 0.8534 0.8534 0.9885 0.9885 0.7287 0.7287 0.3985 0.6118 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36771.04933943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38088435 PAW double counting = 34904.86704320 -34235.29531917 entropy T*S EENTRO = -0.02043758 eigenvalues EBANDS = -2573.82665824 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34493344 eV energy without entropy = -444.32449586 energy(sigma->0) = -444.33812092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1763507E-02 (-0.3629114E-04) number of electron 325.9999749 magnetization augmentation part 9.1398133 magnetization Broyden mixing: rms(total) = 0.21122E-01 rms(broyden)= 0.21108E-01 rms(prec ) = 0.23340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2048 3.4864 2.4736 1.9551 1.5581 1.1410 1.1410 0.8911 0.8911 0.9182 0.9182 0.7448 0.7448 0.3985 0.6202 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36772.24254925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39759419 PAW double counting = 34911.17601977 -34241.60910351 entropy T*S EENTRO = -0.01970634 eigenvalues EBANDS = -2572.64784526 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34669695 eV energy without entropy = -444.32699061 energy(sigma->0) = -444.34012817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.1744129E-02 (-0.8753879E-04) number of electron 325.9999750 magnetization augmentation part 9.1498019 magnetization Broyden mixing: rms(total) = 0.48095E-02 rms(broyden)= 0.41137E-02 rms(prec ) = 0.46391E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1946 3.5824 2.6918 1.7850 1.7850 1.1578 1.1578 0.8864 0.8864 0.3985 0.8389 0.8187 0.8187 0.7474 0.7474 0.6221 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36773.64148914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40283457 PAW double counting = 34903.82669742 -34234.25572990 entropy T*S EENTRO = -0.01855827 eigenvalues EBANDS = -2571.26108920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34844108 eV energy without entropy = -444.32988281 energy(sigma->0) = -444.34225499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7627860E-03 (-0.3875466E-04) number of electron 325.9999750 magnetization augmentation part 9.1519139 magnetization Broyden mixing: rms(total) = 0.81375E-02 rms(broyden)= 0.80992E-02 rms(prec ) = 0.88617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2018 4.0672 2.6546 2.0397 1.3157 1.3157 1.0706 1.0706 0.8796 0.8796 0.8958 0.8958 0.7477 0.7477 0.3985 0.1896 0.6581 0.6043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36773.84354533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39661141 PAW double counting = 34899.45995677 -34229.88657300 entropy T*S EENTRO = -0.01853469 eigenvalues EBANDS = -2571.05601246 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34920386 eV energy without entropy = -444.33066918 energy(sigma->0) = -444.34302563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.2577898E-03 (-0.3297058E-05) number of electron 325.9999750 magnetization augmentation part 9.1519864 magnetization Broyden mixing: rms(total) = 0.76395E-02 rms(broyden)= 0.76377E-02 rms(prec ) = 0.84152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 4.3689 2.6825 1.9440 1.7527 1.7527 1.0672 1.0672 0.9011 0.9011 0.3985 0.9260 0.9260 0.9097 0.7476 0.7476 0.7649 0.6179 0.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.18750370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39970538 PAW double counting = 34900.63851073 -34231.06617691 entropy T*S EENTRO = -0.01852956 eigenvalues EBANDS = -2570.71436104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34946165 eV energy without entropy = -444.33093209 energy(sigma->0) = -444.34328513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2466652E-03 (-0.7319320E-05) number of electron 325.9999750 magnetization augmentation part 9.1517015 magnetization Broyden mixing: rms(total) = 0.63352E-02 rms(broyden)= 0.63348E-02 rms(prec ) = 0.70245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 4.8102 2.8005 2.3417 1.8124 1.8124 1.0180 1.0180 0.8852 0.8852 0.9988 0.9988 0.8927 0.8927 0.7467 0.7467 0.3985 0.1896 0.6820 0.6060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.45124464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39812109 PAW double counting = 34900.01495633 -34230.44217623 entropy T*S EENTRO = -0.01849858 eigenvalues EBANDS = -2570.44975971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34970832 eV energy without entropy = -444.33120973 energy(sigma->0) = -444.34354212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.1345604E-03 (-0.1954824E-05) number of electron 325.9999750 magnetization augmentation part 9.1509351 magnetization Broyden mixing: rms(total) = 0.42472E-02 rms(broyden)= 0.42421E-02 rms(prec ) = 0.47236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 5.3257 2.8859 2.4214 2.1391 1.4473 1.1452 1.1452 1.1965 1.1965 0.8913 0.8913 0.1896 0.3985 0.7500 0.7500 0.8183 0.8183 0.8349 0.6113 0.7606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.64421783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39933717 PAW double counting = 34901.23809826 -34231.66513891 entropy T*S EENTRO = -0.01850735 eigenvalues EBANDS = -2570.25830765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34984288 eV energy without entropy = -444.33133553 energy(sigma->0) = -444.34367376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6650031E-04 (-0.2032172E-05) number of electron 325.9999749 magnetization augmentation part 9.1500919 magnetization Broyden mixing: rms(total) = 0.25276E-02 rms(broyden)= 0.25181E-02 rms(prec ) = 0.28003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3281 5.1578 2.9231 2.5528 2.2294 1.4477 1.4477 1.3813 1.0664 1.0664 0.8924 0.8924 0.1896 0.3985 0.8486 0.8486 0.7451 0.7451 0.8418 0.8418 0.7629 0.6100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.73704122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40053942 PAW double counting = 34902.28254508 -34232.70983149 entropy T*S EENTRO = -0.01853337 eigenvalues EBANDS = -2570.16648124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34990938 eV energy without entropy = -444.33137601 energy(sigma->0) = -444.34373159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3730870E-04 (-0.4323242E-06) number of electron 325.9999749 magnetization augmentation part 9.1496489 magnetization Broyden mixing: rms(total) = 0.15354E-02 rms(broyden)= 0.15294E-02 rms(prec ) = 0.17041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 5.5544 3.2188 2.7298 1.9126 1.9126 1.4830 1.0787 1.0787 1.1413 1.1413 0.8890 0.8890 0.1896 0.3985 0.8782 0.8782 0.7470 0.7470 0.9112 0.9112 0.6098 0.7326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.77191473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40098992 PAW double counting = 34902.96837881 -34233.39608974 entropy T*S EENTRO = -0.01854656 eigenvalues EBANDS = -2570.13165783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34994669 eV energy without entropy = -444.33140013 energy(sigma->0) = -444.34376450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2489685E-04 (-0.1179577E-05) number of electron 325.9999749 magnetization augmentation part 9.1490837 magnetization Broyden mixing: rms(total) = 0.49352E-03 rms(broyden)= 0.47116E-03 rms(prec ) = 0.51340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 5.5988 3.1973 2.7863 1.8742 1.8742 1.6679 1.0880 1.0880 1.1193 1.1193 0.8901 0.8901 0.1896 0.3985 0.9058 0.9058 0.8424 0.8424 0.7439 0.7439 0.6697 0.6198 0.6198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.82694595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40204491 PAW double counting = 34903.74446479 -34234.17283004 entropy T*S EENTRO = -0.01856821 eigenvalues EBANDS = -2570.07703052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34997159 eV energy without entropy = -444.33140338 energy(sigma->0) = -444.34378218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1073613E-04 (-0.2642071E-06) number of electron 325.9999749 magnetization augmentation part 9.1488915 magnetization Broyden mixing: rms(total) = 0.40696E-03 rms(broyden)= 0.40196E-03 rms(prec ) = 0.42573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 6.6406 3.3954 2.8389 1.9664 1.9403 1.9403 1.3814 1.3814 1.0470 1.0470 0.1896 0.8882 0.8882 0.9928 0.9928 0.3985 0.9257 0.9257 0.7476 0.7476 0.8036 0.8036 0.6105 0.7518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.83505542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40216532 PAW double counting = 34903.85773067 -34234.28621899 entropy T*S EENTRO = -0.01857728 eigenvalues EBANDS = -2570.06892005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34998232 eV energy without entropy = -444.33140504 energy(sigma->0) = -444.34378989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1672267E-04 (-0.1228441E-06) number of electron 325.9999749 magnetization augmentation part 9.1487276 magnetization Broyden mixing: rms(total) = 0.54424E-03 rms(broyden)= 0.54203E-03 rms(prec ) = 0.59019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4268 6.9918 3.5230 2.9461 2.4389 1.7150 1.7150 1.3830 1.3830 1.0491 1.0491 1.0611 1.0611 0.8904 0.8904 0.1896 0.3985 0.9051 0.9051 0.7483 0.7483 0.7813 0.7813 0.6110 0.7524 0.7524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.87319327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40232828 PAW double counting = 34903.92001121 -34234.34858285 entropy T*S EENTRO = -0.01858732 eigenvalues EBANDS = -2570.03086853 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34999904 eV energy without entropy = -444.33141172 energy(sigma->0) = -444.34380327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3243364E-05 (-0.4313264E-07) number of electron 325.9999749 magnetization augmentation part 9.1487276 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22058.71701923 -Hartree energ DENC = -36774.88247455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40231390 PAW double counting = 34903.81171657 -34234.24022170 entropy T*S EENTRO = -0.01858383 eigenvalues EBANDS = -2570.02164612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35000229 eV energy without entropy = -444.33141846 energy(sigma->0) = -444.34380768 -------------------------------------------------------------------------------------------------------- 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 -89.6066 2 -89.6517 3 -89.6069 4 -89.6174 5 -89.7419 6 -89.7576 7 -89.4788 8 -89.9513 9 -89.4800 10 -89.9442 11 -90.5056 12 -89.5794 13 -89.6197 14 -89.5854 15 -89.6666 16 -89.7412 17 -89.7471 18 -89.5904 19 -89.9408 20 -89.6032 21 -89.9517 22 -89.6048 23 -89.6612 24 -89.6065 25 -89.6176 26 -89.8732 27 -89.7265 28 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----------------------------------------------------------------------------------- 6.49938 7.77258 0.68518 0.002780 0.000182 -0.000796 6.50158 9.75324 4.81955 0.005819 0.005775 0.009983 0.75107 7.77128 2.09162 0.003143 0.002899 0.007049 0.75287 9.70148 3.44513 0.003132 0.012510 -0.000354 6.54887 13.70154 4.72017 0.009894 0.008379 0.010766 0.79427 13.60989 3.34235 -0.045623 -0.025050 -0.032905 6.50857 11.60786 0.70448 0.021536 0.018045 -0.009593 6.47230 5.80196 4.79053 0.000314 0.000606 0.000172 0.76234 11.60797 2.09164 -0.008528 0.006631 0.002421 0.72449 5.78422 3.40438 0.001768 -0.001206 0.002354 2.58702 16.63799 5.68704 -0.005647 -0.175714 0.043141 6.50129 7.78813 6.11703 -0.000168 0.000096 -0.001742 6.50698 9.70898 10.17646 0.001122 0.017389 0.004412 0.75391 7.79529 7.51544 0.005438 0.008775 0.004036 0.76073 9.77235 8.80255 0.000603 0.010418 -0.013712 6.50870 13.60434 10.27960 0.017727 -0.013069 0.035455 0.76092 13.70301 8.92192 0.031706 0.230001 -0.115474 6.51356 11.75141 6.09728 0.002642 0.002220 0.012993 6.47277 5.78265 10.21591 0.000253 -0.001169 -0.001388 0.75750 11.77064 7.51250 0.001174 -0.030807 -0.021459 0.72566 5.80327 8.83227 0.001479 0.000961 -0.000711 2.66684 7.77209 0.68560 -0.000773 -0.001586 -0.000847 2.67163 9.75041 4.81617 -0.010088 0.008910 0.017273 4.58308 7.77119 2.09005 0.001292 -0.002404 0.003684 4.58873 9.69964 3.44397 -0.005488 0.018863 -0.003458 2.72111 13.65586 4.69211 -0.012309 0.092867 0.061875 4.64035 13.61862 3.34068 0.046470 -0.027972 -0.042989 2.68042 11.60363 0.71506 -0.008949 -0.007906 0.014978 2.64118 5.79819 4.78950 0.001075 0.005637 0.002399 4.59924 11.61170 2.09729 0.019466 0.008314 -0.026902 4.55681 5.78502 3.40321 -0.000939 -0.003740 0.003368 2.66862 7.78452 6.11628 0.003031 0.011234 -0.009461 2.67462 9.71021 10.18068 -0.001553 0.002027 -0.001552 4.58486 7.79246 7.51389 -0.001011 0.001417 0.007737 4.59024 9.76643 8.80357 -0.000930 -0.012418 -0.005474 2.66490 13.59169 10.29862 0.027601 -0.025936 0.036897 4.57277 13.65382 8.93478 0.023992 0.031443 -0.007805 2.67638 11.74398 6.10488 -0.008723 -0.060225 0.025334 2.64073 5.78202 10.21695 0.000912 -0.000333 -0.002397 4.59640 11.75273 7.50414 -0.008025 -0.043708 -0.022372 4.55662 5.80195 8.83245 0.000794 0.001879 -0.002744 4.61111 16.67196 8.04538 -0.105753 -0.080114 -0.011226 2.76362 15.02166 5.62614 -0.101772 -0.124501 -0.040523 0.85491 14.93321 2.30067 0.009112 0.005817 0.014399 2.55740 4.50087 5.86681 -0.001007 0.004464 -0.005246 0.63981 4.47553 2.34079 -0.001249 -0.000905 0.005016 2.77270 14.90902 0.50211 0.002921 0.004315 -0.010520 0.92862 15.14155 8.09604 0.076454 -0.351375 0.151220 2.55612 4.47514 0.44516 -0.000402 -0.000874 -0.003925 0.64177 4.51362 7.74595 -0.000145 -0.000644 0.006064 6.49741 15.06978 5.65453 -0.038806 -0.046138 -0.013249 4.70412 14.92767 2.28577 0.006698 0.002898 0.023258 6.38809 4.50647 5.86971 -0.000895 -0.000138 -0.005105 4.47300 4.47600 2.33999 -0.001050 -0.001320 0.005247 6.60470 14.92654 0.48194 0.000597 0.019836 -0.011625 4.54400 15.04703 8.04978 0.015916 -0.085211 0.070821 6.38899 4.47641 0.44483 -0.001921 -0.001526 -0.004506 4.47246 4.51141 7.74731 -0.000181 -0.000344 0.006213 0.09093 15.02372 1.64604 -0.008577 -0.006218 0.006018 7.14884 4.42378 6.52171 0.004808 0.000196 0.002682 1.39852 4.38794 1.68897 0.005240 0.000276 -0.003693 2.00708 15.02646 1.14861 -0.011059 0.010787 0.016382 0.18615 15.76114 7.98531 -0.199003 0.095420 0.025003 7.14698 4.39009 1.09794 0.005289 0.000254 0.003158 1.40323 4.42741 7.09536 0.005276 -0.001215 -0.003189 7.22090 15.72962 5.63665 0.004199 0.030020 -0.032081 3.93063 15.02612 1.64248 -0.012115 -0.000808 0.006389 3.31735 4.41772 6.51942 0.005709 0.002558 0.003009 5.23118 4.38890 1.68739 0.004744 0.000923 -0.002304 5.84020 15.03273 1.13607 -0.009358 -0.000968 -0.000108 3.31470 4.38821 1.09733 0.005693 0.000772 0.004429 5.23376 4.42711 7.09617 0.005328 -0.000519 -0.002946 3.49316 18.32949 6.93435 -0.036460 0.218221 0.038011 3.53718 17.29578 6.90667 0.044467 -0.128536 0.018917 6.15769 17.06339 7.82009 0.010429 0.009771 -0.040022 2.88558 17.22051 4.23337 0.024024 0.089310 -0.029436 4.29075 17.24624 9.50060 0.015441 -0.024094 0.043806 1.01078 16.95613 5.90226 0.071393 -0.048185 -0.105069 3.33626 20.06597 7.13518 0.048883 0.068498 -0.058941 4.37914 19.75798 5.89696 0.040723 0.265057 -0.048521 ----------------------------------------------------------------------------------- total drift: -0.009136 -0.029794 -0.039424 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3500022877 eV energy without entropy= -444.3314184578 energy(sigma->0) = -444.34380768 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.716 5 0.704 0.925 0.163 1.792 6 0.709 0.928 0.151 1.788 7 0.726 0.937 0.059 1.722 8 0.706 0.915 0.148 1.769 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.070 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.709 0.928 0.151 1.788 17 0.705 0.921 0.159 1.785 18 0.726 0.919 0.055 1.700 19 0.706 0.918 0.149 1.772 20 0.726 0.916 0.055 1.697 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.717 26 0.704 0.920 0.165 1.789 27 0.709 0.928 0.152 1.789 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.932 0.152 1.794 37 0.704 0.921 0.167 1.792 38 0.725 0.920 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.958 0.488 2.074 43 1.236 2.975 0.005 4.216 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.245 2.939 0.010 4.194 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.236 2.977 0.005 4.218 57 1.247 2.932 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 0.143 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.153 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 0.147 0.004 0.000 0.151 74 0.960 2.272 0.008 3.241 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.549 0.003 5.057 -------------------------------------------------- tot 61.83 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810200. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9185. 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): 799.817 User time (sec): 797.861 System time (sec): 1.956 Elapsed time (sec): 799.887 Maximum memory used (kb): 1582872. Average memory used (kb): N/A Minor page faults: 184604 Major page faults: 0 Voluntary context switches: 9656