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 11:51:11 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 0.849 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.857 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.524- 76 1.58 78 1.63 43 1.66 74 1.71 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.849 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.099 0.541 0.824- 48 1.64 16 2.35 36 2.37 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 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 2.33 23 2.36 24 2.36 2 2.36 26 0.353 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 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 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.660 0.742- 77 1.60 75 1.60 56 1.64 74 1.71 43 0.353 0.593 0.521- 26 1.65 11 1.66 44 0.112 0.589 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.124 0.598 0.757- 63 1.01 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.615 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 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 0.595 0.743- 37 1.64 42 1.64 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 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.041 0.626 0.725- 48 1.01 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.524- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 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 0.446 0.740 0.647- 79 1.15 74 0.463 0.687 0.636- 42 1.71 11 1.71 75 0.803 0.675 0.721- 42 1.60 76 0.355 0.680 0.387- 11 1.58 77 0.553 0.681 0.877- 42 1.60 78 0.133 0.668 0.558- 11 1.63 79 0.427 0.785 0.667- 73 1.15 80 0.576 0.746 0.517- 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) 0.848436230 0.307168970 0.062904310 0.848891370 0.385151350 0.444646000 0.098326020 0.307049940 0.192982050 0.098578320 0.383185400 0.317779390 0.856540090 0.541534280 0.436389920 0.103146120 0.537334130 0.306923230 0.848084810 0.458422650 0.065771160 0.844849800 0.229329650 0.442129110 0.099154770 0.458325620 0.192656330 0.094772990 0.228609600 0.313972350 0.337842660 0.658348420 0.524130290 0.848695530 0.307714410 0.564474600 0.849165170 0.383752480 0.939083640 0.098560340 0.308251550 0.693954810 0.099577430 0.386425930 0.812351970 0.849365330 0.536908500 0.950009710 0.098619640 0.540625320 0.824195650 0.850305430 0.464027400 0.561788180 0.844907740 0.228549860 0.942693450 0.099409540 0.464554690 0.691782190 0.094944520 0.229495810 0.814896770 0.348345560 0.307155180 0.062994770 0.349152440 0.384730830 0.444055070 0.598418600 0.307211980 0.192885570 0.599319660 0.383381320 0.317708350 0.353193660 0.539369180 0.433592700 0.606105850 0.538853330 0.309203220 0.351014640 0.458312110 0.066913440 0.344841490 0.229091610 0.442019670 0.600522470 0.459285410 0.195521920 0.594878810 0.228725930 0.313918300 0.348295660 0.307450060 0.564411950 0.349659800 0.383781750 0.939465230 0.598473610 0.307916110 0.693472520 0.599347040 0.385842320 0.812181830 0.350112540 0.536707330 0.951279930 0.598129820 0.540085510 0.822763140 0.350091900 0.463168120 0.562670200 0.344865560 0.228541220 0.942796550 0.600309680 0.464197850 0.691953780 0.594835800 0.229311480 0.814885170 0.602570890 0.660088890 0.741783600 0.353081570 0.592835300 0.521025810 0.112115080 0.589494050 0.211319940 0.333888020 0.177852370 0.541122650 0.083664490 0.176975590 0.215967310 0.361844230 0.588859860 0.046252840 0.123582580 0.598339360 0.757390380 0.333765080 0.177025390 0.041118410 0.083970280 0.178724360 0.714506480 0.853326080 0.594179650 0.526335860 0.614749890 0.589784270 0.210210310 0.833779510 0.178163730 0.541444830 0.583973900 0.177113410 0.215849540 0.862262970 0.589437080 0.044014900 0.592768020 0.595205700 0.742665370 0.833918770 0.177049330 0.041055510 0.583803120 0.178464350 0.714703300 0.012314010 0.593608770 0.151135660 0.933000880 0.174807230 0.601595010 0.182663530 0.173393060 0.155873680 0.262085850 0.593581700 0.106320910 0.041073000 0.625965450 0.724985270 0.932834610 0.173509980 0.101260730 0.183372360 0.175117990 0.654593450 0.945177500 0.621251470 0.524255440 0.513569340 0.593935260 0.150872290 0.432969410 0.174465390 0.601339990 0.682897420 0.173533890 0.155674930 0.762669490 0.593604730 0.104827190 0.432792320 0.173478660 0.101211110 0.683138150 0.175013610 0.654671150 0.445747410 0.740483790 0.646654190 0.462948770 0.687014780 0.636174660 0.803364770 0.675358500 0.720977440 0.355475380 0.679522960 0.387247690 0.553142630 0.680665120 0.876601920 0.132559840 0.667976750 0.557836890 0.427341730 0.784655460 0.666620080 0.575751380 0.746012440 0.516546190 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) 0.84843623 0.30716897 0.06290431 0.84889137 0.38515135 0.44464600 0.09832602 0.30704994 0.19298205 0.09857832 0.38318540 0.31777939 0.85654009 0.54153428 0.43638992 0.10314612 0.53733413 0.30692323 0.84808481 0.45842265 0.06577116 0.84484980 0.22932965 0.44212911 0.09915477 0.45832562 0.19265633 0.09477299 0.22860960 0.31397235 0.33784266 0.65834842 0.52413029 0.84869553 0.30771441 0.56447460 0.84916517 0.38375248 0.93908364 0.09856034 0.30825155 0.69395481 0.09957743 0.38642593 0.81235197 0.84936533 0.53690850 0.95000971 0.09861964 0.54062532 0.82419565 0.85030543 0.46402740 0.56178818 0.84490774 0.22854986 0.94269345 0.09940954 0.46455469 0.69178219 0.09494452 0.22949581 0.81489677 0.34834556 0.30715518 0.06299477 0.34915244 0.38473083 0.44405507 0.59841860 0.30721198 0.19288557 0.59931966 0.38338132 0.31770835 0.35319366 0.53936918 0.43359270 0.60610585 0.53885333 0.30920322 0.35101464 0.45831211 0.06691344 0.34484149 0.22909161 0.44201967 0.60052247 0.45928541 0.19552192 0.59487881 0.22872593 0.31391830 0.34829566 0.30745006 0.56441195 0.34965980 0.38378175 0.93946523 0.59847361 0.30791611 0.69347252 0.59934704 0.38584232 0.81218183 0.35011254 0.53670733 0.95127993 0.59812982 0.54008551 0.82276314 0.35009190 0.46316812 0.56267020 0.34486556 0.22854122 0.94279655 0.60030968 0.46419785 0.69195378 0.59483580 0.22931148 0.81488517 0.60257089 0.66008889 0.74178360 0.35308157 0.59283530 0.52102581 0.11211508 0.58949405 0.21131994 0.33388802 0.17785237 0.54112265 0.08366449 0.17697559 0.21596731 0.36184423 0.58885986 0.04625284 0.12358258 0.59833936 0.75739038 0.33376508 0.17702539 0.04111841 0.08397028 0.17872436 0.71450648 0.85332608 0.59417965 0.52633586 0.61474989 0.58978427 0.21021031 0.83377951 0.17816373 0.54144483 0.58397390 0.17711341 0.21584954 0.86226297 0.58943708 0.04401490 0.59276802 0.59520570 0.74266537 0.83391877 0.17704933 0.04105551 0.58380312 0.17846435 0.71470330 0.01231401 0.59360877 0.15113566 0.93300088 0.17480723 0.60159501 0.18266353 0.17339306 0.15587368 0.26208585 0.59358170 0.10632091 0.04107300 0.62596545 0.72498527 0.93283461 0.17350998 0.10126073 0.18337236 0.17511799 0.65459345 0.94517750 0.62125147 0.52425544 0.51356934 0.59393526 0.15087229 0.43296941 0.17446539 0.60133999 0.68289742 0.17353389 0.15567493 0.76266949 0.59360473 0.10482719 0.43279232 0.17347866 0.10121111 0.68313815 0.17501361 0.65467115 0.44574741 0.74048379 0.64665419 0.46294877 0.68701478 0.63617466 0.80336477 0.67535850 0.72097744 0.35547538 0.67952296 0.38724769 0.55314263 0.68066512 0.87660192 0.13255984 0.66797675 0.55783689 0.42734173 0.78465546 0.66662008 0.57575138 0.74601244 0.51654619 position of ions in cartesian coordinates (Angst): 6.50165167 7.77942277 0.68171036 6.50513946 9.75442012 4.81874431 0.75348212 7.77640819 2.09139665 0.75541552 9.70463008 3.44385787 6.56375236 13.71500548 4.72927102 0.79041903 13.60863164 3.32620684 6.49895871 11.61010372 0.71277916 6.47416850 5.80804858 4.79146812 0.75983292 11.60764632 2.08786674 0.72625490 5.78981245 3.40259999 2.58892209 16.67346375 5.68013623 6.50363872 7.79323669 6.11735800 6.50723761 9.71899206 10.17709357 0.75527774 7.80684041 7.52056870 0.76307180 9.78670039 8.80366951 6.50877146 13.59785205 10.29550223 0.75573216 13.69198498 8.93202255 6.51597554 11.75205074 6.08824457 6.47461250 5.78829946 10.21621402 0.76178525 11.76540499 7.49702346 0.72756935 5.81225678 8.83124817 2.66940686 7.77907352 0.68269070 2.67559006 9.74376995 4.81234025 4.58574157 7.78051205 2.09035107 4.59264649 9.70959199 3.44308799 2.70655834 13.66017173 4.69895682 4.64464974 13.64710721 3.35091569 2.68986029 11.60730416 0.72515835 2.64255482 5.80201993 4.79028209 4.60186374 11.63195415 2.11892188 4.55861581 5.79275865 3.40201424 2.66902447 7.78654171 6.11667905 2.67947801 9.71973336 10.18122896 4.58616312 7.79834499 7.51534200 4.59285630 9.77191976 8.80182566 2.68294741 13.59275718 10.30926793 4.58352862 13.67831364 8.91649807 2.68278924 11.73028844 6.09780325 2.64273927 5.78808065 10.21733134 4.60023311 11.75636759 7.49888302 4.55828622 5.80758840 8.83112246 4.61756099 16.71754325 8.03890174 2.70569938 15.01426537 5.64649217 0.85914907 14.92964421 2.29012913 2.55861729 4.50432469 5.86428685 0.64112935 4.48211919 2.34049389 2.77284852 14.91358259 0.50125405 0.94702567 15.15366230 8.20803647 2.55767518 4.48338043 0.44561090 0.64347265 4.52640889 7.74329250 6.53912308 15.04831265 5.70403856 4.71088988 14.93699438 2.27810378 6.38933576 4.51221026 5.86777840 4.47505039 4.48560964 2.33921759 6.60760737 14.92820138 0.47700092 4.54244061 15.07429860 8.04845771 6.39040293 4.48398674 0.44492924 4.47374169 4.51982382 7.74542548 0.09436349 15.03385443 1.63789644 7.14967904 4.42720287 6.51964154 1.39976890 4.39138732 1.68924360 2.00839008 15.03316885 1.15222735 0.31474651 15.85332618 7.85685387 7.14840490 4.39434846 1.09738886 1.40520073 4.43507324 7.09399941 7.24298970 15.73393898 5.68149251 3.93553321 15.04212318 1.63504223 3.31788789 4.41854536 6.51687782 5.23311122 4.39495400 1.68708969 5.84441257 15.03375211 1.13603951 3.31653083 4.39355524 1.09685111 5.23495596 4.43242969 7.09484147 3.41580698 18.75364056 7.00795959 3.54762272 17.39947372 6.89439020 6.15626457 17.10426444 7.81341997 2.72404338 17.20973439 4.19670390 4.23878729 17.23866096 9.49996292 1.01581931 16.91731277 6.04542341 3.27476241 19.87234111 7.22433513 4.41204040 18.89366026 5.59794536 -------------------------------------------------------------------------------------------------------- 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 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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 2357 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088635E+04 (-0.1160657E+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 = 22703.06912969 -Hartree energ DENC = -36889.85248160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.56603734 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02139931 eigenvalues EBANDS = -534.25676340 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.63467423 eV energy without entropy = 2088.61327492 energy(sigma->0) = 2088.62754113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2229220E+04 (-0.2137192E+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 = 22703.06912969 -Hartree energ DENC = -36889.85248160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.56603734 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00646506 eigenvalues EBANDS = -2763.44859169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.58501843 eV energy without entropy = -140.57855337 energy(sigma->0) = -140.58286341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3246985E+03 (-0.3212210E+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 = 22703.06912969 -Hartree energ DENC = -36889.85248160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.56603734 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03192341 eigenvalues EBANDS = -3088.12158942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.28347450 eV energy without entropy = -465.25155110 energy(sigma->0) = -465.27283337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1224883E+02 (-0.1220342E+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 = 22703.06912969 -Hartree energ DENC = -36889.85248160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.56603734 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03163805 eigenvalues EBANDS = -3100.37070948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.53230921 eV energy without entropy = -477.50067116 energy(sigma->0) = -477.52176319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4655046E+00 (-0.4652824E+00) number of electron 325.9999968 magnetization augmentation part 12.2444450 magnetization Broyden mixing: rms(total) = 0.42826E+01 rms(broyden)= 0.42795E+01 rms(prec ) = 0.44800E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -36889.85248160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.56603734 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03170307 eigenvalues EBANDS = -3100.83614910 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.99781385 eV energy without entropy = -477.96611078 energy(sigma->0) = -477.98724616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3024817E+02 (-0.1465237E+02) number of electron 325.9999894 magnetization augmentation part 8.4252142 magnetization Broyden mixing: rms(total) = 0.36667E+01 rms(broyden)= 0.36639E+01 rms(prec ) = 0.39301E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6137 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37283.92232254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.21835502 PAW double counting = 19898.67190771 -19229.92736126 entropy T*S EENTRO = -0.00775687 eigenvalues EBANDS = -2696.73346581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.74963985 eV energy without entropy = -447.74188298 energy(sigma->0) = -447.74705423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5281967E+01 (-0.1568257E+02) number of electron 325.9999996 magnetization augmentation part 9.4442305 magnetization Broyden mixing: rms(total) = 0.20303E+01 rms(broyden)= 0.20269E+01 rms(prec ) = 0.21492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7916 1.1632 0.4199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37311.21220876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.11213961 PAW double counting = 24146.78269746 -23476.65373884 entropy T*S EENTRO = -0.02657307 eigenvalues EBANDS = -2675.98492708 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.03160678 eV energy without entropy = -453.00503371 energy(sigma->0) = -453.02274909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6195249E+01 (-0.9013277E+00) number of electron 325.9999993 magnetization augmentation part 9.5081802 magnetization Broyden mixing: rms(total) = 0.12536E+01 rms(broyden)= 0.12533E+01 rms(prec ) = 0.13641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1765 0.4783 0.9582 2.0929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37351.88088132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.43524377 PAW double counting = 29284.99130357 -28615.53138124 entropy T*S EENTRO = 0.00576836 eigenvalues EBANDS = -2632.80741450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.83635746 eV energy without entropy = -446.84212582 energy(sigma->0) = -446.83828024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1168985E+00 (-0.2767548E+01) number of electron 325.9999897 magnetization augmentation part 8.1985254 magnetization Broyden mixing: rms(total) = 0.19970E+01 rms(broyden)= 0.19903E+01 rms(prec ) = 0.22294E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9353 2.0112 1.0211 0.4142 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37373.80789109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49384479 PAW double counting = 35124.28703237 -34455.96102377 entropy T*S EENTRO = 0.04201362 eigenvalues EBANDS = -2615.72443874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.71945893 eV energy without entropy = -446.76147255 energy(sigma->0) = -446.73346347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2080371E+01 (-0.2657652E+01) number of electron 325.9999951 magnetization augmentation part 8.9891498 magnetization Broyden mixing: rms(total) = 0.89685E+00 rms(broyden)= 0.88979E+00 rms(prec ) = 0.95298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7908 2.0014 1.0216 0.4327 0.2492 0.2492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37379.04655209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.65603695 PAW double counting = 34913.03847397 -34244.14736374 entropy T*S EENTRO = 0.01689880 eigenvalues EBANDS = -2608.10758565 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.63908786 eV energy without entropy = -444.65598666 energy(sigma->0) = -444.64472079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3817092E+00 (-0.6654996E-01) number of electron 325.9999948 magnetization augmentation part 9.0476931 magnetization Broyden mixing: rms(total) = 0.83925E+00 rms(broyden)= 0.83878E+00 rms(prec ) = 0.89123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7714 1.9985 0.9865 0.4380 0.4380 0.3836 0.3836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37379.22388497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.71728090 PAW double counting = 34895.38838727 -34226.48173966 entropy T*S EENTRO = 0.02712752 eigenvalues EBANDS = -2607.63555357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25737861 eV energy without entropy = -444.28450613 energy(sigma->0) = -444.26642112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2954370E+00 (-0.3667428E-01) number of electron 325.9999950 magnetization augmentation part 9.0494679 magnetization Broyden mixing: rms(total) = 0.51536E+00 rms(broyden)= 0.51376E+00 rms(prec ) = 0.55469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8070 2.0002 0.7794 0.7794 0.8840 0.5161 0.3448 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37383.20237075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.02549793 PAW double counting = 34817.78808111 -34148.89157113 entropy T*S EENTRO = -0.05773669 eigenvalues EBANDS = -2603.57484596 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96194159 eV energy without entropy = -443.90420490 energy(sigma->0) = -443.94269603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2304856E+00 (-0.5936532E+00) number of electron 325.9999934 magnetization augmentation part 8.8002041 magnetization Broyden mixing: rms(total) = 0.12593E+01 rms(broyden)= 0.12488E+01 rms(prec ) = 0.13326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7330 1.9955 0.7639 0.7639 0.7532 0.5818 0.3652 0.3652 0.2755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37389.07702941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.70723104 PAW double counting = 34725.15491136 -34056.16941575 entropy T*S EENTRO = 0.02172585 eigenvalues EBANDS = -2598.78085419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19242720 eV energy without entropy = -444.21415306 energy(sigma->0) = -444.19966915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.6113538E+00 (-0.1398968E+00) number of electron 325.9999951 magnetization augmentation part 8.9348917 magnetization Broyden mixing: rms(total) = 0.52168E+00 rms(broyden)= 0.51686E+00 rms(prec ) = 0.54869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7440 1.7405 1.3689 0.9107 0.5685 0.5685 0.4162 0.4162 0.3534 0.3534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37389.60645718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80059588 PAW double counting = 34711.90668146 -34042.81543213 entropy T*S EENTRO = -0.10527206 eigenvalues EBANDS = -2597.71219328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.58107342 eV energy without entropy = -443.47580135 energy(sigma->0) = -443.54598273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1759438E+00 (-0.2427039E-01) number of electron 325.9999944 magnetization augmentation part 8.9378548 magnetization Broyden mixing: rms(total) = 0.82477E+00 rms(broyden)= 0.82345E+00 rms(prec ) = 0.87398E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8313 1.7696 1.7696 1.1441 0.7955 0.7955 0.4968 0.4968 0.3521 0.3521 0.3407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37387.24199958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77143784 PAW double counting = 34553.69582233 -33884.38836345 entropy T*S EENTRO = -0.03539124 eigenvalues EBANDS = -2600.50952701 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75701721 eV energy without entropy = -443.72162597 energy(sigma->0) = -443.74522013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.5014216E-01 (-0.7123197E+00) number of electron 325.9999966 magnetization augmentation part 9.2553087 magnetization Broyden mixing: rms(total) = 0.35481E+00 rms(broyden)= 0.33365E+00 rms(prec ) = 0.35519E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8438 2.3706 1.5412 1.1082 0.7421 0.7421 0.6746 0.5213 0.5213 0.3594 0.3594 0.3420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.52703329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50734072 PAW double counting = 34515.35206425 -33845.76708032 entropy T*S EENTRO = -0.04732086 eigenvalues EBANDS = -2603.17584945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70687505 eV energy without entropy = -443.65955419 energy(sigma->0) = -443.69110143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5084002E-01 (-0.8991434E-02) number of electron 325.9999963 magnetization augmentation part 9.2352825 magnetization Broyden mixing: rms(total) = 0.36957E+00 rms(broyden)= 0.36796E+00 rms(prec ) = 0.38749E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 2.5021 1.5405 1.1032 1.1032 0.8234 0.8234 0.6496 0.5045 0.5045 0.3536 0.3536 0.3390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37387.03623779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78892406 PAW double counting = 34604.38448636 -33934.81758417 entropy T*S EENTRO = -0.01904284 eigenvalues EBANDS = -2601.00926458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75771507 eV energy without entropy = -443.73867223 energy(sigma->0) = -443.75136746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.6274399E-01 (-0.7852332E-01) number of electron 325.9999953 magnetization augmentation part 9.0608509 magnetization Broyden mixing: rms(total) = 0.39440E+00 rms(broyden)= 0.38589E+00 rms(prec ) = 0.40774E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8547 2.5312 1.4459 1.4459 0.7295 0.7295 0.8279 0.8279 0.3524 0.3524 0.5119 0.5119 0.5019 0.3430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37388.71581658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07255946 PAW double counting = 34721.72421645 -34052.21398085 entropy T*S EENTRO = -0.08414331 eigenvalues EBANDS = -2599.42881015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.69497108 eV energy without entropy = -443.61082777 energy(sigma->0) = -443.66692331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.4004506E-01 (-0.3332722E-01) number of electron 325.9999960 magnetization augmentation part 9.1615673 magnetization Broyden mixing: rms(total) = 0.52513E-01 rms(broyden)= 0.41824E-01 rms(prec ) = 0.49092E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8606 2.4742 1.5579 1.5579 1.1907 0.7011 0.7011 0.3526 0.3526 0.6838 0.5585 0.5585 0.5091 0.5091 0.3416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37389.27718425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04838928 PAW double counting = 34756.01742428 -34086.48840154 entropy T*S EENTRO = -0.07949198 eigenvalues EBANDS = -2598.82666573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.65492603 eV energy without entropy = -443.57543405 energy(sigma->0) = -443.62842870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.3948126E-01 (-0.2172002E-02) number of electron 325.9999960 magnetization augmentation part 9.1614754 magnetization Broyden mixing: rms(total) = 0.13144E+00 rms(broyden)= 0.12970E+00 rms(prec ) = 0.13808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8399 2.4712 1.6600 1.2803 1.2803 0.7093 0.7093 0.8291 0.3527 0.3527 0.6638 0.4783 0.4783 0.4956 0.4956 0.3420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37388.04352879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97878847 PAW double counting = 34748.55957267 -34079.00391274 entropy T*S EENTRO = -0.05982637 eigenvalues EBANDS = -2600.07650442 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.69440729 eV energy without entropy = -443.63458092 energy(sigma->0) = -443.67446517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.6260358E-02 (-0.1719039E-02) number of electron 325.9999962 magnetization augmentation part 9.1954472 magnetization Broyden mixing: rms(total) = 0.10780E+00 rms(broyden)= 0.10770E+00 rms(prec ) = 0.11832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 2.3300 2.3300 1.4774 1.4774 0.7054 0.7054 0.9003 0.7175 0.7175 0.3525 0.3525 0.3418 0.4675 0.4675 0.4405 0.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37387.49685227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95189533 PAW double counting = 34696.27921230 -34026.70463167 entropy T*S EENTRO = -0.06943737 eigenvalues EBANDS = -2600.59933714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.68814693 eV energy without entropy = -443.61870956 energy(sigma->0) = -443.66500114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.9294086E-03 (-0.2298686E-02) number of electron 325.9999959 magnetization augmentation part 9.1568992 magnetization Broyden mixing: rms(total) = 0.50789E-01 rms(broyden)= 0.47714E-01 rms(prec ) = 0.50618E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8982 2.3346 2.3346 1.5498 1.5498 0.7172 0.7172 0.8420 0.8420 0.8305 0.3524 0.3524 0.5552 0.5552 0.5053 0.5053 0.3434 0.3827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37386.57910817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96026897 PAW double counting = 34666.81775237 -33997.24145700 entropy T*S EENTRO = -0.08277486 eigenvalues EBANDS = -2601.51290274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.68721752 eV energy without entropy = -443.60444267 energy(sigma->0) = -443.65962590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.9855703E-02 (-0.6246984E-03) number of electron 325.9999959 magnetization augmentation part 9.1619479 magnetization Broyden mixing: rms(total) = 0.64211E-01 rms(broyden)= 0.63450E-01 rms(prec ) = 0.67597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 2.4724 2.4724 1.8120 1.2883 1.2883 1.2709 0.7173 0.7173 0.3524 0.3524 0.6331 0.6331 0.6649 0.4786 0.4786 0.3426 0.4679 0.4679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37385.76603513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95026777 PAW double counting = 34679.45735141 -34009.87858837 entropy T*S EENTRO = -0.06977700 eigenvalues EBANDS = -2602.34129581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.69707323 eV energy without entropy = -443.62729623 energy(sigma->0) = -443.67381423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6345744E-03 (-0.4447450E-03) number of electron 325.9999958 magnetization augmentation part 9.1491736 magnetization Broyden mixing: rms(total) = 0.33376E-01 rms(broyden)= 0.31958E-01 rms(prec ) = 0.34032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9978 3.3338 2.5918 2.0270 1.4164 1.4164 1.0555 0.7159 0.7159 0.7679 0.7679 0.3524 0.3524 0.4801 0.4801 0.5766 0.5766 0.5669 0.3428 0.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37385.35539154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96670891 PAW double counting = 34683.24484022 -34013.66816365 entropy T*S EENTRO = -0.07950890 eigenvalues EBANDS = -2602.75592759 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.69643865 eV energy without entropy = -443.61692975 energy(sigma->0) = -443.66993568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3420635E-02 (-0.9642507E-04) number of electron 325.9999958 magnetization augmentation part 9.1536475 magnetization Broyden mixing: rms(total) = 0.12785E-01 rms(broyden)= 0.12773E-01 rms(prec ) = 0.13807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0068 3.6500 2.4163 2.0453 1.3652 1.3652 1.1338 0.7155 0.7155 0.9450 0.9450 0.3524 0.3524 0.7144 0.5843 0.5843 0.4842 0.4842 0.3427 0.5020 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37385.11156815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97264778 PAW double counting = 34681.34740720 -34011.77423168 entropy T*S EENTRO = -0.07807133 eigenvalues EBANDS = -2603.00704700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.69985929 eV energy without entropy = -443.62178795 energy(sigma->0) = -443.67383551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.8099943E-03 (-0.1457846E-04) number of electron 325.9999958 magnetization augmentation part 9.1541554 magnetization Broyden mixing: rms(total) = 0.13979E-01 rms(broyden)= 0.13972E-01 rms(prec ) = 0.14805E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1028 4.5977 2.4474 2.3513 1.5742 1.4152 1.4152 1.1015 1.1015 0.7160 0.7160 0.3524 0.3524 0.7738 0.7738 0.6031 0.6031 0.4817 0.4817 0.3427 0.5256 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.98712128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97520459 PAW double counting = 34678.17858939 -34008.60754209 entropy T*S EENTRO = -0.07879375 eigenvalues EBANDS = -2603.13201003 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70066928 eV energy without entropy = -443.62187553 energy(sigma->0) = -443.67440470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1048634E-02 (-0.6565344E-04) number of electron 325.9999959 magnetization augmentation part 9.1592857 magnetization Broyden mixing: rms(total) = 0.13909E-01 rms(broyden)= 0.13539E-01 rms(prec ) = 0.14263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1315 5.3661 2.6435 2.0800 2.0800 1.3532 1.3532 1.0085 1.0085 0.7160 0.7160 0.8322 0.8322 0.3524 0.3524 0.7160 0.6082 0.6082 0.4818 0.4818 0.3427 0.5278 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.64981155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96591188 PAW double counting = 34675.06600300 -34005.49742297 entropy T*S EENTRO = -0.07651033 eigenvalues EBANDS = -2603.46089184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70171791 eV energy without entropy = -443.62520758 energy(sigma->0) = -443.67621447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2082685E-03 (-0.7826884E-05) number of electron 325.9999959 magnetization augmentation part 9.1610626 magnetization Broyden mixing: rms(total) = 0.15485E-01 rms(broyden)= 0.15459E-01 rms(prec ) = 0.16379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1548 5.5541 2.6340 2.2328 2.2328 1.3358 1.3358 1.1312 1.1312 0.7160 0.7160 1.0207 0.8075 0.8075 0.3524 0.3524 0.7413 0.5989 0.5989 0.4817 0.4817 0.3427 0.5234 0.4320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.61204815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96404026 PAW double counting = 34675.66863686 -34006.09901152 entropy T*S EENTRO = -0.07647256 eigenvalues EBANDS = -2603.49807497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70192618 eV energy without entropy = -443.62545363 energy(sigma->0) = -443.67643533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.1949811E-04 (-0.9596354E-05) number of electron 325.9999959 magnetization augmentation part 9.1612569 magnetization Broyden mixing: rms(total) = 0.90860E-02 rms(broyden)= 0.90519E-02 rms(prec ) = 0.98290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 6.2016 2.7987 2.5360 1.5934 1.5934 1.4131 1.4131 1.0298 1.0298 0.7161 0.7161 0.9405 0.9405 0.3524 0.3524 0.7325 0.7325 0.6037 0.6037 0.4818 0.4818 0.3427 0.5256 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.58503488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96456036 PAW double counting = 34677.07008697 -34007.49934154 entropy T*S EENTRO = -0.07733439 eigenvalues EBANDS = -2603.52584710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70190668 eV energy without entropy = -443.62457230 energy(sigma->0) = -443.67612856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.2131191E-03 (-0.8604527E-05) number of electron 325.9999959 magnetization augmentation part 9.1588171 magnetization Broyden mixing: rms(total) = 0.48554E-02 rms(broyden)= 0.48208E-02 rms(prec ) = 0.50658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2161 6.6014 2.9022 2.5177 1.6856 1.6856 1.4517 1.4517 1.0539 1.0539 0.7160 0.7160 0.9818 0.9818 0.3524 0.3524 0.8670 0.7815 0.7815 0.6028 0.6028 0.4817 0.4817 0.3427 0.5249 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.50060030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96496195 PAW double counting = 34678.30568292 -34008.73600200 entropy T*S EENTRO = -0.07736245 eigenvalues EBANDS = -2603.60980382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70211980 eV energy without entropy = -443.62475736 energy(sigma->0) = -443.67633232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.1218900E-03 (-0.1663925E-05) number of electron 325.9999959 magnetization augmentation part 9.1583503 magnetization Broyden mixing: rms(total) = 0.16407E-02 rms(broyden)= 0.15401E-02 rms(prec ) = 0.16470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2440 7.0439 3.1485 2.5454 1.8589 1.4961 1.4961 1.3867 1.2342 1.2342 0.9777 0.9777 0.7161 0.7161 0.9348 0.9348 0.3524 0.3524 0.7346 0.7346 0.6030 0.6030 0.4818 0.4818 0.3427 0.5252 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.46189845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96531631 PAW double counting = 34678.55079360 -34008.98128678 entropy T*S EENTRO = -0.07775374 eigenvalues EBANDS = -2603.64841654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70224169 eV energy without entropy = -443.62448796 energy(sigma->0) = -443.67632378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.7105662E-04 (-0.1188083E-05) number of electron 325.9999959 magnetization augmentation part 9.1574700 magnetization Broyden mixing: rms(total) = 0.28658E-02 rms(broyden)= 0.28111E-02 rms(prec ) = 0.29918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 7.2435 3.3217 2.4959 1.7176 1.7176 1.6303 1.3940 1.3940 1.3303 1.0160 1.0160 0.7161 0.7161 0.9918 0.9918 0.3524 0.3524 0.8060 0.8060 0.7863 0.6027 0.6027 0.4818 0.4818 0.3427 0.5252 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.44290199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96614478 PAW double counting = 34678.89064226 -34009.32108974 entropy T*S EENTRO = -0.07806293 eigenvalues EBANDS = -2603.66804904 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70231275 eV energy without entropy = -443.62424982 energy(sigma->0) = -443.67629177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1730493E-04 (-0.3223343E-06) number of electron 325.9999959 magnetization augmentation part 9.1574513 magnetization Broyden mixing: rms(total) = 0.18848E-02 rms(broyden)= 0.18846E-02 rms(prec ) = 0.20029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2859 7.4173 3.5409 2.4772 2.4772 1.6679 1.6679 1.3740 1.3740 1.0100 1.0100 1.0749 1.0749 0.7161 0.7161 0.9238 0.9238 0.8957 0.3524 0.3524 0.7440 0.7440 0.6030 0.6030 0.4818 0.4818 0.3427 0.5252 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.42987204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96635872 PAW double counting = 34678.99532742 -34009.42565064 entropy T*S EENTRO = -0.07796541 eigenvalues EBANDS = -2603.68153200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70233005 eV energy without entropy = -443.62436464 energy(sigma->0) = -443.67634158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1045811E-04 (-0.1513056E-06) number of electron 325.9999959 magnetization augmentation part 9.1574820 magnetization Broyden mixing: rms(total) = 0.18013E-02 rms(broyden)= 0.18012E-02 rms(prec ) = 0.19067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 7.5165 3.7660 2.6268 2.6268 1.6574 1.6574 1.2415 1.2415 0.9768 0.9768 0.7161 0.7161 1.3033 0.9952 0.9952 1.0532 1.0532 0.3524 0.3524 0.7982 0.7809 0.7809 0.6028 0.6028 0.4818 0.4818 0.3427 0.5252 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.41081853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96595216 PAW double counting = 34678.73357042 -34009.16375043 entropy T*S EENTRO = -0.07795940 eigenvalues EBANDS = -2603.70033863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70234051 eV energy without entropy = -443.62438111 energy(sigma->0) = -443.67635405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.4841935E-05 (-0.4102675E-07) number of electron 325.9999959 magnetization augmentation part 9.1574820 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22703.06912969 -Hartree energ DENC = -37384.39870978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.96571744 PAW double counting = 34678.53850134 -34008.96876350 entropy T*S EENTRO = -0.07793978 eigenvalues EBANDS = -2603.71215498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.70234535 eV energy without entropy = -443.62440558 energy(sigma->0) = -443.67636543 -------------------------------------------------------------------------------------------------------- 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 -89.8527 2 -89.8820 3 -89.8523 4 -89.8599 5 -89.9984 6 -89.9956 7 -89.7240 8 -90.1937 9 -89.7321 10 -90.1860 11 -90.6666 12 -89.8266 13 -89.8655 14 -89.8344 15 -89.9098 16 -89.9831 17 -89.9881 18 -89.8342 19 -90.1810 20 -89.8363 21 -90.1891 22 -89.8507 23 -89.8934 24 -89.8521 25 -89.8483 26 -90.0857 27 -89.9959 28 -89.6994 29 -90.1952 30 -89.7178 31 -90.1880 32 -89.8294 33 -89.8665 34 -89.8337 35 -89.9086 36 -89.9496 37 -90.1253 38 -89.8617 39 -90.1802 40 -89.8778 41 -90.1919 42 -90.5429 43 -76.5994 44 -76.8173 45 -76.9670 46 -76.9714 47 -76.7229 48 -76.4323 49 -76.9700 50 -76.9686 51 -76.5273 52 -76.7832 53 -76.9636 54 -76.9703 55 -76.7763 56 -76.6875 57 -76.9713 58 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-.114E+02 -.101E+02 -.650E-02 0.888E-02 -.204E-02 0.891E+02 -.861E+03 -.130E+03 -.917E+02 0.890E+03 0.134E+03 0.244E+01 -.299E+02 -.372E+01 -.142E-02 0.149E-01 0.144E-02 -.176E+03 -.812E+03 0.243E+03 0.180E+03 0.817E+03 -.247E+03 -.282E+01 -.597E+01 0.306E+01 -.746E-02 0.323E-01 0.104E-01 ----------------------------------------------------------------------------------------------- -.817E+02 0.387E+02 0.208E+02 -.114E-12 -.284E-11 0.142E-12 0.817E+02 -.388E+02 -.208E+02 -.180E-01 0.738E-01 0.207E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50165 7.77942 0.68171 -0.002415 0.001137 0.003051 6.50514 9.75442 4.81874 -0.009828 -0.000148 -0.012398 0.75348 7.77641 2.09140 -0.000479 -0.003104 -0.005131 0.75542 9.70463 3.44386 -0.003590 -0.003729 0.010921 6.56375 13.71501 4.72927 -0.041837 -0.058201 -0.000092 0.79042 13.60863 3.32621 0.013420 -0.024741 0.043766 6.49896 11.61010 0.71278 0.014438 -0.024648 -0.001011 6.47417 5.80805 4.79147 0.004379 0.003236 0.001100 0.75983 11.60765 2.08787 0.003085 0.004818 -0.003062 0.72625 5.78981 3.40260 0.002940 0.000111 -0.000263 2.58892 16.67346 5.68014 -0.045024 -0.199564 0.643160 6.50364 7.79324 6.11736 0.002849 -0.002998 0.005836 6.50724 9.71899 10.17709 0.000279 -0.005605 -0.010643 0.75528 7.80684 7.52057 0.002914 -0.013848 -0.001966 0.76307 9.78670 8.80367 -0.003698 -0.027917 0.024121 6.50877 13.59785 10.29550 -0.008026 0.007281 -0.070111 0.75573 13.69198 8.93202 0.051222 0.203483 -0.127679 6.51598 11.75205 6.08824 -0.009381 0.005881 -0.014242 6.47461 5.78830 10.21621 0.004859 0.002352 -0.002916 0.76179 11.76540 7.49702 -0.011456 0.099735 0.080651 0.72757 5.81226 8.83125 0.004801 -0.003498 -0.001700 2.66941 7.77907 0.68269 0.002039 -0.002852 -0.001114 2.67559 9.74377 4.81234 0.001763 0.020253 -0.006830 4.58574 7.78051 2.09035 0.001140 -0.000336 0.000135 4.59265 9.70959 3.44309 0.002128 -0.023417 0.019957 2.70656 13.66017 4.69896 0.053241 0.169669 0.083860 4.64465 13.64711 3.35092 -0.010472 -0.044798 0.011482 2.68986 11.60730 0.72516 -0.002002 0.003458 -0.009157 2.64255 5.80202 4.79028 0.005178 0.002956 0.001154 4.60186 11.63195 2.11892 0.007778 -0.042418 -0.037334 4.55862 5.79276 3.40201 0.003330 0.004254 -0.000715 2.66902 7.78654 6.11668 0.003051 -0.003014 0.001296 2.67948 9.71973 10.18123 -0.003837 0.001628 0.000346 4.58616 7.79834 7.51534 0.001959 -0.003172 -0.003239 4.59286 9.77192 8.80183 0.000422 0.007547 0.008777 2.68295 13.59276 10.30927 -0.084593 -0.033713 -0.039775 4.58353 13.67831 8.91650 -0.054270 -0.023171 0.004756 2.68279 11.73029 6.09780 -0.014839 0.064350 -0.015407 2.64274 5.78808 10.21733 0.003304 0.001491 -0.001863 4.60023 11.75637 7.49888 0.001525 0.024090 0.034741 4.55829 5.80759 8.83112 0.005258 -0.000922 -0.002226 4.61756 16.71754 8.03890 -0.279383 0.176474 -0.266966 2.70570 15.01427 5.64649 0.086786 0.499244 -0.108022 0.85915 14.92964 2.29013 -0.019009 0.042858 -0.033357 2.55862 4.50432 5.86429 -0.003579 -0.001986 -0.001927 0.64113 4.48212 2.34049 -0.005928 -0.003991 0.000479 2.77285 14.91358 0.50125 0.025406 0.022113 0.048524 0.94703 15.15366 8.20804 -0.534832 0.890160 -0.465568 2.55768 4.48338 0.44561 -0.004652 -0.004504 -0.002026 0.64347 4.52641 7.74329 -0.004570 -0.008537 -0.001651 6.53912 15.04831 5.70404 0.052472 0.064662 0.024164 4.71089 14.93699 2.27810 -0.032013 0.032411 -0.002369 6.38934 4.51221 5.86778 -0.004667 -0.001573 -0.003070 4.47505 4.48561 2.33922 -0.005330 -0.002196 0.002340 6.60761 14.92820 0.47700 -0.056347 0.034702 0.086520 4.54244 15.07430 8.04846 0.056415 0.149745 0.020259 6.39040 4.48399 0.44493 -0.005193 -0.001803 -0.002430 4.47374 4.51982 7.74543 -0.004175 -0.005651 0.000505 0.09436 15.03385 1.63790 0.006829 -0.005174 0.007042 7.14968 4.42720 6.51964 0.007003 -0.002912 0.001541 1.39977 4.39139 1.68924 0.006617 -0.003509 -0.004493 2.00839 15.03317 1.15223 0.017324 -0.000826 -0.024572 0.31475 15.85333 7.85685 0.598922 -1.117482 0.641598 7.14840 4.39435 1.09739 0.006531 -0.004595 0.000922 1.40520 4.43507 7.09400 0.005380 -0.005583 -0.003843 7.24299 15.73394 5.68149 -0.094647 -0.021728 -0.096195 3.93553 15.04212 1.63504 0.014776 -0.007050 0.044449 3.31789 4.41855 6.51688 0.008670 -0.002570 0.001555 5.23311 4.39495 1.68709 0.006443 -0.002463 -0.002585 5.84441 15.03375 1.13604 0.028310 0.032510 -0.023107 3.31653 4.39356 1.09685 0.005068 -0.003050 0.002262 5.23496 4.43243 7.09484 0.006834 -0.006279 -0.003725 3.41581 18.75364 7.00796 -0.449038 1.715076 0.618478 3.54762 17.39947 6.89439 -0.011314 -0.537872 -0.377453 6.15626 17.10426 7.81342 0.020801 -0.034226 0.017712 2.72404 17.20973 4.19670 0.072990 -0.067870 -0.135801 4.23879 17.23866 9.49996 0.090909 -0.070303 -0.034851 1.01582 16.91731 6.04542 0.109713 0.018463 -0.171081 3.27476 19.87234 7.22434 -0.230559 -1.222538 0.287817 4.41204 18.89366 5.59795 0.619486 -0.614058 -0.651312 ----------------------------------------------------------------------------------- total drift: 0.009319 0.003421 0.055101 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.7023453549 eV energy without entropy= -443.6244055783 energy(sigma->0) = -443.67636543 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.923 0.166 1.793 6 0.710 0.929 0.153 1.791 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.623 0.927 0.459 2.010 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.712 0.927 0.153 1.792 17 0.705 0.915 0.171 1.790 18 0.726 0.920 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.915 0.166 1.786 27 0.710 0.922 0.152 1.785 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.711 0.925 0.153 1.790 37 0.704 0.915 0.168 1.787 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.771 42 0.625 0.943 0.477 2.045 43 1.238 2.958 0.005 4.201 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.238 2.942 0.008 4.188 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.237 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.136 0.006 0.000 0.143 63 0.137 0.005 0.000 0.142 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 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 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.106 0.005 0.000 0.110 74 0.996 2.104 0.007 3.107 75 1.473 3.752 0.005 5.231 76 1.476 3.749 0.006 5.231 77 1.475 3.748 0.006 5.228 78 1.471 3.753 0.005 5.229 79 1.481 3.668 0.003 5.152 80 1.498 3.578 0.001 5.077 -------------------------------------------------- tot 61.78 110.28 4.99 177.05 total amount of memory used by VASP MPI-rank0 810225. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9210. 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): 837.602 User time (sec): 835.566 System time (sec): 2.036 Elapsed time (sec): 837.668 Maximum memory used (kb): 1596784. Average memory used (kb): N/A Minor page faults: 196829 Major page faults: 0 Voluntary context switches: 8751