vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:51:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.101 0.537 0.307- 44 1.69 26 2.34 9 2.35 5 2.35 7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.098 0.458 0.190- 4 2.34 7 2.35 6 2.35 28 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 0.656 0.516- 76 1.59 78 1.60 43 1.60 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 15 2.35 35 2.35 1 2.37 14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.37 16 0.853 0.538 0.947- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.106 0.541 0.827- 48 1.66 16 2.34 36 2.34 20 2.40 18 0.850 0.463 0.564- 20 2.36 40 2.36 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39 20 0.099 0.465 0.693- 18 2.36 38 2.36 15 2.37 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 1 2.37 22 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.537 0.431- 43 1.68 6 2.34 27 2.35 38 2.38 27 0.607 0.537 0.309- 52 1.69 5 2.35 26 2.35 30 2.36 28 0.351 0.458 0.068- 33 2.34 30 2.35 36 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.603 0.459 0.191- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 15 2.35 35 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.37 36 0.354 0.536 0.953- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.601 0.539 0.824- 56 1.69 36 2.35 16 2.35 40 2.38 38 0.348 0.463 0.565- 40 2.36 20 2.36 23 2.37 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- 38 2.36 18 2.36 35 2.37 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.606 0.659 0.737- 75 1.59 77 1.59 56 1.60 74 1.76 43 0.345 0.593 0.513- 11 1.60 26 1.68 44 0.110 0.590 0.213- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.048- 62 1.01 36 1.69 48 0.131 0.599 0.757- 63 0.97 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 65 1.00 21 1.69 51 0.851 0.593 0.528- 66 0.97 5 1.68 52 0.613 0.590 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.742- 42 1.60 37 1.69 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.00 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.030 0.620 0.733- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.655- 50 1.00 66 0.935 0.621 0.514- 51 0.97 67 0.513 0.593 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.00 73 0.412 0.757 0.670- 79 0.96 74 0.489 0.686 0.612- 80 1.47 11 1.76 42 1.76 75 0.804 0.676 0.718- 42 1.59 76 0.352 0.680 0.382- 11 1.59 77 0.536 0.686 0.859- 42 1.59 78 0.139 0.671 0.562- 11 1.60 79 0.408 0.794 0.687- 73 0.96 80 0.619 0.710 0.531- 74 1.47 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) 0.848835300 0.307676690 0.063596610 0.849231150 0.385146760 0.444231590 0.098800780 0.307414120 0.192696400 0.098258800 0.383671180 0.318135940 0.854709430 0.539807400 0.436534260 0.101116370 0.536568360 0.307347920 0.850089980 0.459439870 0.062707800 0.845222070 0.229666990 0.441998030 0.097758750 0.458424360 0.190493990 0.095067500 0.228987560 0.314238990 0.331490260 0.656108720 0.516219200 0.849358970 0.307897010 0.565251030 0.849659730 0.384084280 0.937979160 0.099393770 0.308750070 0.693334700 0.099451030 0.386659630 0.812894830 0.852671860 0.538494880 0.947404410 0.106377440 0.541062560 0.826683390 0.850166260 0.463458640 0.564283250 0.845225420 0.228997560 0.942399810 0.098813850 0.465190540 0.693365790 0.095458590 0.230003810 0.814979170 0.348882870 0.307436800 0.063623270 0.349090250 0.384990880 0.442867440 0.598877820 0.307747130 0.192988740 0.600143190 0.384030660 0.318467110 0.352364460 0.536839610 0.430506980 0.606615710 0.537467690 0.308974690 0.351493600 0.457871370 0.068495920 0.345045330 0.229653770 0.441825050 0.603482440 0.458872580 0.191494870 0.595134810 0.229167630 0.314294580 0.348733500 0.307875550 0.564584480 0.349116200 0.383887190 0.938595470 0.598710490 0.308332310 0.692700370 0.599317800 0.386026290 0.813281380 0.354380170 0.536298600 0.952930410 0.600505720 0.538989170 0.824469020 0.348425240 0.462653560 0.565265980 0.345223740 0.228886220 0.942594080 0.599723320 0.464039480 0.691723790 0.595068410 0.229711200 0.814955930 0.606176120 0.658726090 0.736565740 0.345040060 0.592939640 0.513446950 0.110154710 0.589876330 0.213289890 0.334504190 0.178252250 0.540934600 0.084278510 0.177193310 0.216162070 0.364312630 0.589222680 0.047658220 0.131324860 0.598966600 0.756505440 0.334415430 0.177201570 0.040929480 0.084672470 0.178993160 0.714733890 0.851124400 0.593178400 0.527933450 0.612740340 0.590365930 0.214185810 0.834458700 0.178263500 0.541154140 0.584518520 0.177381140 0.216167350 0.859894140 0.590824110 0.043840220 0.590939320 0.595650480 0.742403510 0.834398790 0.177290070 0.040726440 0.584545330 0.178642940 0.714871910 0.011753780 0.593441650 0.152131190 0.933412080 0.175161470 0.601510630 0.182992310 0.173777590 0.155834070 0.263313840 0.593725190 0.106160040 0.030351830 0.619849970 0.732747430 0.933077570 0.173868160 0.101093680 0.183753180 0.175542460 0.654568200 0.935374610 0.621198150 0.514409410 0.513052240 0.593452610 0.153385210 0.433519650 0.174979290 0.601145410 0.683201390 0.174028530 0.155802440 0.761263510 0.593930030 0.105110580 0.433125700 0.173902500 0.101305120 0.683616660 0.175342740 0.654638480 0.412491510 0.757125000 0.669933210 0.488668900 0.685709670 0.611912200 0.804143920 0.675840640 0.718407170 0.351832570 0.680403220 0.382181800 0.535942020 0.685931800 0.859282260 0.139166300 0.671359180 0.562030730 0.407989660 0.794294720 0.686735320 0.619008370 0.710312820 0.531001720 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) 0.84883530 0.30767669 0.06359661 0.84923115 0.38514676 0.44423159 0.09880078 0.30741412 0.19269640 0.09825880 0.38367118 0.31813594 0.85470943 0.53980740 0.43653426 0.10111637 0.53656836 0.30734792 0.85008998 0.45943987 0.06270780 0.84522207 0.22966699 0.44199803 0.09775875 0.45842436 0.19049399 0.09506750 0.22898756 0.31423899 0.33149026 0.65610872 0.51621920 0.84935897 0.30789701 0.56525103 0.84965973 0.38408428 0.93797916 0.09939377 0.30875007 0.69333470 0.09945103 0.38665963 0.81289483 0.85267186 0.53849488 0.94740441 0.10637744 0.54106256 0.82668339 0.85016626 0.46345864 0.56428325 0.84522542 0.22899756 0.94239981 0.09881385 0.46519054 0.69336579 0.09545859 0.23000381 0.81497917 0.34888287 0.30743680 0.06362327 0.34909025 0.38499088 0.44286744 0.59887782 0.30774713 0.19298874 0.60014319 0.38403066 0.31846711 0.35236446 0.53683961 0.43050698 0.60661571 0.53746769 0.30897469 0.35149360 0.45787137 0.06849592 0.34504533 0.22965377 0.44182505 0.60348244 0.45887258 0.19149487 0.59513481 0.22916763 0.31429458 0.34873350 0.30787555 0.56458448 0.34911620 0.38388719 0.93859547 0.59871049 0.30833231 0.69270037 0.59931780 0.38602629 0.81328138 0.35438017 0.53629860 0.95293041 0.60050572 0.53898917 0.82446902 0.34842524 0.46265356 0.56526598 0.34522374 0.22888622 0.94259408 0.59972332 0.46403948 0.69172379 0.59506841 0.22971120 0.81495593 0.60617612 0.65872609 0.73656574 0.34504006 0.59293964 0.51344695 0.11015471 0.58987633 0.21328989 0.33450419 0.17825225 0.54093460 0.08427851 0.17719331 0.21616207 0.36431263 0.58922268 0.04765822 0.13132486 0.59896660 0.75650544 0.33441543 0.17720157 0.04092948 0.08467247 0.17899316 0.71473389 0.85112440 0.59317840 0.52793345 0.61274034 0.59036593 0.21418581 0.83445870 0.17826350 0.54115414 0.58451852 0.17738114 0.21616735 0.85989414 0.59082411 0.04384022 0.59093932 0.59565048 0.74240351 0.83439879 0.17729007 0.04072644 0.58454533 0.17864294 0.71487191 0.01175378 0.59344165 0.15213119 0.93341208 0.17516147 0.60151063 0.18299231 0.17377759 0.15583407 0.26331384 0.59372519 0.10616004 0.03035183 0.61984997 0.73274743 0.93307757 0.17386816 0.10109368 0.18375318 0.17554246 0.65456820 0.93537461 0.62119815 0.51440941 0.51305224 0.59345261 0.15338521 0.43351965 0.17497929 0.60114541 0.68320139 0.17402853 0.15580244 0.76126351 0.59393003 0.10511058 0.43312570 0.17390250 0.10130512 0.68361666 0.17534274 0.65463848 0.41249151 0.75712500 0.66993321 0.48866890 0.68570967 0.61191220 0.80414392 0.67584064 0.71840717 0.35183257 0.68040322 0.38218180 0.53594202 0.68593180 0.85928226 0.13916630 0.67135918 0.56203073 0.40798966 0.79429472 0.68673532 0.61900837 0.71031282 0.53100172 position of ions in cartesian coordinates (Angst): 6.50470979 7.79228139 0.68921300 6.50774323 9.75430387 4.81425324 0.75712026 7.78563149 2.08830099 0.75296701 9.71693304 3.44772190 6.54972383 13.67127017 4.73083527 0.77486485 13.58923760 3.33080932 6.51432453 11.63586604 0.67958073 6.47702124 5.81659212 4.79004757 0.74913508 11.61014703 2.06443290 0.72851176 5.79938474 3.40548964 2.54024301 16.61674066 5.59440169 6.50872272 7.79786125 6.12577238 6.51102748 9.72739529 10.16512403 0.76166440 7.81946602 7.51384841 0.76210319 9.79261912 8.80955263 6.53410973 13.63802903 10.26726792 0.81518096 13.70305861 8.95898284 6.51490907 11.73764621 6.11528429 6.47704692 5.79963800 10.21303176 0.75722041 11.78150865 7.51418534 0.73150872 5.82512249 8.83214116 2.67352432 7.78620588 0.68950192 2.67511349 9.75035603 4.79946959 4.58926062 7.79406536 2.09146915 4.59895728 9.72603730 3.45131087 2.70020409 13.59610733 4.66551607 4.64855685 13.61201421 3.34843905 2.69353061 11.59614189 0.74230809 2.64411687 5.81625731 4.78817294 4.62454629 11.62149874 2.07527969 4.56057756 5.80394523 3.40609208 2.67237968 7.79731775 6.11854880 2.67531235 9.72240375 10.17180314 4.58797836 7.80888575 7.50697401 4.59263223 9.77657903 8.81374177 2.71565068 13.58240560 10.32715462 4.60173538 13.65054752 8.93498513 2.67001746 11.71725659 6.12593439 2.64548404 5.79681818 10.21513712 4.59573977 11.75235668 7.49639056 4.56006873 5.81771179 8.83188930 4.64518823 16.68302870 7.98235443 2.64407648 15.01690791 5.56435809 0.84412656 14.93932591 2.31147799 2.56333906 4.51445213 5.86224890 0.64583465 4.48763321 2.34260455 2.79176411 14.92277144 0.51648452 1.00635553 15.16954790 8.19844614 2.56265888 4.48784240 0.44356342 0.64885360 4.53321657 7.74575700 6.52225139 15.02295479 5.72135206 4.69549050 14.95172562 2.32118731 6.39454046 4.51473705 5.86462812 4.47922387 4.49239023 2.34266178 6.58945478 14.96332957 0.47510786 4.52842710 15.08556319 8.04561986 6.39408137 4.49008377 0.44136302 4.47942932 4.52434683 7.74725276 0.09007039 15.02962192 1.64868526 7.15283011 4.43617442 6.51872709 1.40228837 4.40112600 1.68881433 2.01780029 15.03680291 1.15048396 0.23258911 15.69844431 7.94097441 7.15026673 4.40341979 1.09557849 1.40811899 4.44582345 7.09372577 7.16786917 15.73258859 5.57478852 3.93157062 15.02989949 1.66227540 3.32210443 4.43156049 6.51476911 5.23544057 4.40748136 1.68847155 5.83363840 15.04199073 1.13911068 3.31908555 4.40428950 1.09786992 5.23862283 4.44076530 7.09448741 3.16096369 19.17509918 7.26024038 3.74471865 17.36642024 6.63145161 6.16223527 17.11647522 7.78556529 2.69612817 17.23202803 4.14180353 4.10697729 17.37204595 9.31226527 1.06644527 17.00297686 6.09087315 3.12646556 20.11646694 7.44232921 4.74352304 17.98952454 5.75460370 -------------------------------------------------------------------------------------------------------- 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 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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 2345 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2092651E+04 (-0.1161465E+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 = 23166.76486503 -Hartree energ DENC = -37341.11687045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34042276 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01212838 eigenvalues EBANDS = -543.41243115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.65121070 eV energy without entropy = 2092.66333907 energy(sigma->0) = 2092.65525349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2233114E+04 (-0.2141838E+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 = 23166.76486503 -Hartree energ DENC = -37341.11687045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34042276 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00423462 eigenvalues EBANDS = -2776.54295917 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.46295432 eV energy without entropy = -140.46718894 energy(sigma->0) = -140.46436586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3220100E+03 (-0.3188129E+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 = 23166.76486503 -Hartree energ DENC = -37341.11687045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34042276 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00322823 eigenvalues EBANDS = -3098.55194766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.47294920 eV energy without entropy = -462.47617743 energy(sigma->0) = -462.47402528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1257869E+02 (-0.1251314E+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 = 23166.76486503 -Hartree energ DENC = -37341.11687045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34042276 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00352706 eigenvalues EBANDS = -3111.13093563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.05163834 eV energy without entropy = -475.05516541 energy(sigma->0) = -475.05281403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4828541E+00 (-0.4823774E+00) number of electron 325.9999972 magnetization augmentation part 11.8341442 magnetization Broyden mixing: rms(total) = 0.42252E+01 rms(broyden)= 0.42211E+01 rms(prec ) = 0.43794E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37341.11687045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.34042276 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00354049 eigenvalues EBANDS = -3111.61380315 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.53449243 eV energy without entropy = -475.53803292 energy(sigma->0) = -475.53567259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2939626E+02 (-0.1262556E+02) number of electron 325.9999972 magnetization augmentation part 9.5013734 magnetization Broyden mixing: rms(total) = 0.24916E+01 rms(broyden)= 0.24907E+01 rms(prec ) = 0.25181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0709 1.0709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37736.21260770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26513189 PAW double counting = 19930.34225863 -19260.91319925 entropy T*S EENTRO = 0.00405084 eigenvalues EBANDS = -2706.27060732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.13823369 eV energy without entropy = -446.14228452 energy(sigma->0) = -446.13958397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1454319E+00 (-0.1573875E+01) number of electron 325.9999974 magnetization augmentation part 8.9432197 magnetization Broyden mixing: rms(total) = 0.10518E+01 rms(broyden)= 0.10516E+01 rms(prec ) = 0.10767E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 1.1974 1.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37805.57992396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.14945183 PAW double counting = 28342.77397628 -27673.43070267 entropy T*S EENTRO = 0.00340151 eigenvalues EBANDS = -2642.84660783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28366561 eV energy without entropy = -446.28706712 energy(sigma->0) = -446.28479945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.5010308E+00 (-0.1823077E+00) number of electron 325.9999974 magnetization augmentation part 9.1615143 magnetization Broyden mixing: rms(total) = 0.44960E+00 rms(broyden)= 0.44955E+00 rms(prec ) = 0.46290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4732 1.0401 1.0401 2.3393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37821.64537257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.11128114 PAW double counting = 31716.50026401 -31046.93786686 entropy T*S EENTRO = 0.00323628 eigenvalues EBANDS = -2628.46091606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78263482 eV energy without entropy = -445.78587110 energy(sigma->0) = -445.78371358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4597379E-01 (-0.5181461E-01) number of electron 325.9999973 magnetization augmentation part 9.2203794 magnetization Broyden mixing: rms(total) = 0.85300E-01 rms(broyden)= 0.85269E-01 rms(prec ) = 0.90470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 2.5000 1.0962 1.0962 1.0627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37869.58085243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25569114 PAW double counting = 34770.78448550 -34101.43368676 entropy T*S EENTRO = 0.00326329 eigenvalues EBANDS = -2584.41230101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73666103 eV energy without entropy = -445.73992432 energy(sigma->0) = -445.73774879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8987063E-02 (-0.1299774E-01) number of electron 325.9999973 magnetization augmentation part 9.1770219 magnetization Broyden mixing: rms(total) = 0.50238E-01 rms(broyden)= 0.50194E-01 rms(prec ) = 0.53716E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 2.3909 1.7726 0.9941 1.0797 1.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37881.08813531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02376585 PAW double counting = 35159.25343545 -34489.85727745 entropy T*S EENTRO = 0.00325439 eigenvalues EBANDS = -2573.72743026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74564809 eV energy without entropy = -445.74890248 energy(sigma->0) = -445.74673289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.3992891E-02 (-0.1976902E-02) number of electron 325.9999973 magnetization augmentation part 9.1911418 magnetization Broyden mixing: rms(total) = 0.17966E-01 rms(broyden)= 0.17951E-01 rms(prec ) = 0.21407E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4640 2.5515 1.9854 1.1613 0.9803 1.0528 1.0528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37880.32486651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89002757 PAW double counting = 35005.07099875 -34335.55282932 entropy T*S EENTRO = 0.00323795 eigenvalues EBANDS = -2574.48294866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74964098 eV energy without entropy = -445.75287893 energy(sigma->0) = -445.75072030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2418332E-02 (-0.6020141E-03) number of electron 325.9999973 magnetization augmentation part 9.1940230 magnetization Broyden mixing: rms(total) = 0.10942E-01 rms(broyden)= 0.10937E-01 rms(prec ) = 0.13821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4975 2.7616 2.4488 0.9430 1.1103 1.1103 1.0542 1.0542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37883.54617930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07149572 PAW double counting = 35009.96673213 -34340.44731137 entropy T*S EENTRO = 0.00323633 eigenvalues EBANDS = -2571.44677206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75205931 eV energy without entropy = -445.75529564 energy(sigma->0) = -445.75313809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2196712E-02 (-0.2842400E-03) number of electron 325.9999973 magnetization augmentation part 9.1880845 magnetization Broyden mixing: rms(total) = 0.63644E-02 rms(broyden)= 0.63581E-02 rms(prec ) = 0.85254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 2.6782 2.2927 1.0802 1.0438 1.1188 1.1188 1.0167 1.0167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37885.69269066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16694991 PAW double counting = 34990.83569449 -34321.30996843 entropy T*S EENTRO = 0.00323187 eigenvalues EBANDS = -2569.40421244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75425602 eV energy without entropy = -445.75748790 energy(sigma->0) = -445.75533332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8741833E-03 (-0.4961119E-04) number of electron 325.9999973 magnetization augmentation part 9.1907136 magnetization Broyden mixing: rms(total) = 0.44269E-02 rms(broyden)= 0.44249E-02 rms(prec ) = 0.66908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.8191 2.2794 1.5888 1.1140 1.1140 1.0083 1.0083 0.9714 0.8305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37885.62976894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15962862 PAW double counting = 34984.46154677 -34314.93828939 entropy T*S EENTRO = 0.00323198 eigenvalues EBANDS = -2569.45821848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75513021 eV energy without entropy = -445.75836219 energy(sigma->0) = -445.75620753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1966681E-02 (-0.3914559E-04) number of electron 325.9999973 magnetization augmentation part 9.1900199 magnetization Broyden mixing: rms(total) = 0.29004E-02 rms(broyden)= 0.28989E-02 rms(prec ) = 0.45160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 3.3819 2.3984 2.2696 1.0245 1.0245 1.0795 1.0795 1.1193 0.9019 0.7542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.44833405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19452345 PAW double counting = 34975.07617830 -34305.56371672 entropy T*S EENTRO = 0.00323147 eigenvalues EBANDS = -2568.66571857 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75709689 eV energy without entropy = -445.76032836 energy(sigma->0) = -445.75817405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2084607E-02 (-0.3263416E-04) number of electron 325.9999973 magnetization augmentation part 9.1908562 magnetization Broyden mixing: rms(total) = 0.24490E-02 rms(broyden)= 0.24479E-02 rms(prec ) = 0.31521E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 3.8495 2.5778 2.3962 1.0031 1.0031 1.0514 1.0514 1.0881 1.0881 0.9889 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.78817766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20071629 PAW double counting = 34965.52422521 -34296.01393913 entropy T*S EENTRO = 0.00323041 eigenvalues EBANDS = -2568.33197584 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75918150 eV energy without entropy = -445.76241191 energy(sigma->0) = -445.76025830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1115748E-02 (-0.2598044E-04) number of electron 325.9999973 magnetization augmentation part 9.1927861 magnetization Broyden mixing: rms(total) = 0.20230E-02 rms(broyden)= 0.20215E-02 rms(prec ) = 0.23564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 4.2645 2.6116 2.3481 1.2324 1.2324 1.0514 1.0514 1.1273 0.9888 0.9888 0.8909 0.8909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.65119812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19235358 PAW double counting = 34968.65256928 -34299.13919777 entropy T*S EENTRO = 0.00323037 eigenvalues EBANDS = -2568.46479382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76029724 eV energy without entropy = -445.76352761 energy(sigma->0) = -445.76137403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.4480374E-03 (-0.8313147E-05) number of electron 325.9999973 magnetization augmentation part 9.1923319 magnetization Broyden mixing: rms(total) = 0.15591E-02 rms(broyden)= 0.15578E-02 rms(prec ) = 0.17763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6282 5.0337 2.7544 2.3297 1.8704 1.0440 1.0440 1.0112 1.0112 1.0682 1.0682 1.1019 0.9149 0.9149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.60127339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19431036 PAW double counting = 34976.95247839 -34307.43818027 entropy T*S EENTRO = 0.00323025 eigenvalues EBANDS = -2568.51804985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76074528 eV energy without entropy = -445.76397553 energy(sigma->0) = -445.76182203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2530330E-03 (-0.3272379E-05) number of electron 325.9999973 magnetization augmentation part 9.1921299 magnetization Broyden mixing: rms(total) = 0.87351E-03 rms(broyden)= 0.87313E-03 rms(prec ) = 0.10237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7158 6.1855 3.0083 2.3882 2.3882 1.1039 1.1039 1.0585 1.0585 0.9308 0.9308 1.0102 1.0102 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.49803428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19273555 PAW double counting = 34980.51658747 -34311.00236570 entropy T*S EENTRO = 0.00323050 eigenvalues EBANDS = -2568.61989109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76099831 eV energy without entropy = -445.76422882 energy(sigma->0) = -445.76207515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.1350209E-03 (-0.3804001E-05) number of electron 325.9999973 magnetization augmentation part 9.1918551 magnetization Broyden mixing: rms(total) = 0.73691E-03 rms(broyden)= 0.73603E-03 rms(prec ) = 0.81079E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6634 6.3412 3.0046 2.3953 2.3953 1.0112 1.0112 0.9839 0.9839 1.0151 1.0151 1.1007 1.1007 0.9307 0.9307 0.7311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.37547174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19161838 PAW double counting = 34982.93496924 -34313.42087408 entropy T*S EENTRO = 0.00323068 eigenvalues EBANDS = -2568.74134504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76113334 eV energy without entropy = -445.76436402 energy(sigma->0) = -445.76221023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2940022E-04 (-0.7371551E-06) number of electron 325.9999973 magnetization augmentation part 9.1916701 magnetization Broyden mixing: rms(total) = 0.52610E-03 rms(broyden)= 0.52595E-03 rms(prec ) = 0.58707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6803 6.7395 3.0687 2.4105 2.4105 1.0668 1.0668 1.2860 1.2860 1.0034 1.0034 0.9149 0.9149 0.9346 0.9346 0.9219 0.9219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.33329182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19165325 PAW double counting = 34982.63290518 -34313.11876898 entropy T*S EENTRO = 0.00323066 eigenvalues EBANDS = -2568.78363026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76116274 eV energy without entropy = -445.76439340 energy(sigma->0) = -445.76223962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.3705689E-04 (-0.8110126E-06) number of electron 325.9999973 magnetization augmentation part 9.1917136 magnetization Broyden mixing: rms(total) = 0.39546E-03 rms(broyden)= 0.39522E-03 rms(prec ) = 0.44412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6746 7.0747 3.0184 2.4544 2.4544 0.9865 0.9865 1.3251 1.3251 1.0113 1.0113 1.1563 1.0456 1.0456 0.9786 0.9786 0.8423 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.25839205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19066921 PAW double counting = 34981.09254063 -34311.57783340 entropy T*S EENTRO = 0.00323065 eigenvalues EBANDS = -2568.85815407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76119979 eV energy without entropy = -445.76443044 energy(sigma->0) = -445.76227668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.2632639E-04 (-0.1928987E-06) number of electron 325.9999973 magnetization augmentation part 9.1916964 magnetization Broyden mixing: rms(total) = 0.31379E-03 rms(broyden)= 0.31375E-03 rms(prec ) = 0.35131E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7362 7.4545 3.4960 2.6285 2.3288 2.3288 1.0356 1.0356 1.1500 1.1500 1.0453 1.0453 0.9257 0.9257 1.1410 0.9809 0.9809 0.8351 0.7645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.20564337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19081373 PAW double counting = 34979.77255759 -34310.25814158 entropy T*S EENTRO = 0.00323064 eigenvalues EBANDS = -2568.91078237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76122612 eV energy without entropy = -445.76445676 energy(sigma->0) = -445.76230300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.2300413E-04 (-0.2374662E-06) number of electron 325.9999973 magnetization augmentation part 9.1917304 magnetization Broyden mixing: rms(total) = 0.12500E-03 rms(broyden)= 0.12486E-03 rms(prec ) = 0.14746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7308 7.6145 3.6993 2.7782 2.3691 2.3691 1.0471 1.0471 1.2083 1.2083 0.9728 0.9728 0.9938 0.9938 1.0340 1.0340 1.0087 0.8604 0.8368 0.8368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.12653528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19004096 PAW double counting = 34978.95814074 -34309.44398929 entropy T*S EENTRO = 0.00323061 eigenvalues EBANDS = -2568.98887611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76124912 eV energy without entropy = -445.76447973 energy(sigma->0) = -445.76232599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.9245883E-05 (-0.2396423E-06) number of electron 325.9999973 magnetization augmentation part 9.1917304 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23166.76486503 -Hartree energ DENC = -37886.09349552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18991781 PAW double counting = 34978.98768269 -34309.47352724 entropy T*S EENTRO = 0.00323060 eigenvalues EBANDS = -2569.02180593 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76125837 eV energy without entropy = -445.76448896 energy(sigma->0) = -445.76233523 -------------------------------------------------------------------------------------------------------- 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 -89.2714 2 -89.3137 3 -89.2641 4 -89.2970 5 -89.5900 6 -89.5475 7 -89.1946 8 -89.6276 9 -89.1839 10 -89.6204 11 -91.3888 12 -89.2368 13 -89.2856 14 -89.2502 15 -89.3246 16 -89.5794 17 -89.5554 18 -89.3081 19 -89.6245 20 -89.3110 21 -89.6301 22 -89.2637 23 -89.3420 24 -89.2658 25 -89.2886 26 -89.7621 27 -89.5318 28 -89.1578 29 -89.6269 30 -89.1748 31 -89.6217 32 -89.2478 33 -89.2885 34 -89.2517 35 -89.3366 36 -89.5166 37 -89.8306 38 -89.3453 39 -89.6164 40 -89.3727 41 -89.6310 42 -91.3097 43 -76.8509 44 -76.4790 45 -76.4389 46 -76.4422 47 -76.4426 48 -76.3595 49 -76.4416 50 -76.4406 51 -76.4257 52 -76.4077 53 -76.4344 54 -76.4442 55 -76.4917 56 -76.8844 57 -76.4483 58 -76.4373 59 -39.7375 60 -39.7610 61 -39.7899 62 -39.7076 63 -40.4193 64 -39.7930 65 -39.7608 66 -40.5611 67 -39.5956 68 -39.7694 69 -39.7928 70 -39.7059 71 -39.7894 72 -39.7576 73 -39.6953 74 -71.0030 75 -81.5885 76 -81.3704 77 -81.2936 78 -81.7882 79 -79.3799 80 -81.7834 E-fermi : -0.0474 XC(G=0): -5.5329 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2016 2.00000 2 -26.0403 2.00000 3 -25.8332 2.00000 4 -25.4454 2.00000 5 -25.3513 2.00000 6 -23.7052 2.00000 7 -21.2440 2.00000 8 -21.1752 2.00000 9 -21.1320 2.00000 10 -20.9678 2.00000 11 -20.8739 2.00000 12 -20.7431 2.00000 13 -20.6828 2.00000 14 -20.6524 2.00000 15 -20.6488 2.00000 16 -20.6468 2.00000 17 -20.6452 2.00000 18 -20.6435 2.00000 19 -20.6383 2.00000 20 -20.2083 2.00000 21 -20.1471 2.00000 22 -20.1185 2.00000 23 -16.4928 2.00000 24 -11.8655 2.00000 25 -11.2478 2.00000 26 -11.0563 2.00000 27 -10.7964 2.00000 28 -10.7486 2.00000 29 -10.5993 2.00000 30 -10.3426 2.00000 31 -10.2902 2.00000 32 -10.1855 2.00000 33 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2.00000 86 -5.8691 2.00000 87 -5.8474 2.00000 88 -5.7392 2.00000 89 -5.6289 2.00000 90 -5.6208 2.00000 91 -5.4281 2.00000 92 -5.3400 2.00000 93 -5.2961 2.00000 94 -5.1823 2.00000 95 -5.1702 2.00000 96 -5.0917 2.00000 97 -5.0525 2.00000 98 -5.0285 2.00000 99 -4.9408 2.00000 100 -4.7682 2.00000 101 -4.7531 2.00000 102 -4.6697 2.00000 103 -4.5620 2.00000 104 -4.5020 2.00000 105 -4.4698 2.00000 106 -4.4646 2.00000 107 -4.4363 2.00000 108 -4.3360 2.00000 109 -4.2671 2.00000 110 -4.2327 2.00000 111 -4.1966 2.00000 112 -4.1718 2.00000 113 -4.1486 2.00000 114 -4.1248 2.00000 115 -4.1143 2.00000 116 -4.0493 2.00000 117 -4.0237 2.00000 118 -4.0042 2.00000 119 -3.9451 2.00000 120 -3.8676 2.00000 121 -3.8463 2.00000 122 -3.7074 2.00000 123 -3.6294 2.00000 124 -3.5892 2.00000 125 -3.5710 2.00000 126 -3.4515 2.00000 127 -3.4313 2.00000 128 -3.3565 2.00000 129 -3.2861 2.00000 130 -3.2311 2.00000 131 -3.2180 2.00000 132 -3.1787 2.00000 133 -3.1037 2.00000 134 -3.0610 2.00000 135 -3.0174 2.00000 136 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-.148E+02 0.138E-03 -.941E-03 0.172E-03 0.494E+02 -.794E+03 -.694E+02 -.512E+02 0.845E+03 0.792E+02 0.175E+01 -.516E+02 -.994E+01 0.221E-03 -.414E-03 -.158E-03 -.224E+03 -.888E+03 0.275E+03 0.252E+03 0.908E+03 -.300E+03 -.283E+02 -.202E+02 0.248E+02 -.133E-03 -.100E-02 0.152E-03 ----------------------------------------------------------------------------------------------- -.671E+02 0.436E+02 0.168E+02 0.853E-13 -.159E-11 -.171E-12 0.671E+02 -.436E+02 -.168E+02 0.314E-03 -.562E-02 0.683E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50471 7.79228 0.68921 -0.005329 0.006266 0.013411 6.50774 9.75430 4.81425 0.014437 -0.004298 0.019017 0.75712 7.78563 2.08830 -0.003650 0.011026 -0.010002 0.75297 9.71693 3.44772 -0.003928 -0.015860 -0.022749 6.54972 13.67127 4.73084 -0.025979 -0.018852 -0.024540 0.77486 13.58924 3.33081 -0.016127 -0.008012 -0.038320 6.51432 11.63587 0.67958 -0.003475 -0.079771 0.046802 6.47702 5.81659 4.79005 0.000263 -0.006533 0.013769 0.74914 11.61015 2.06443 0.040080 -0.027929 -0.001480 0.72851 5.79938 3.40549 -0.002583 -0.000828 -0.015812 2.54024 16.61674 5.59440 0.092245 -0.155481 -0.288999 6.50872 7.79786 6.12577 -0.005012 -0.002306 -0.006141 6.51103 9.72740 10.16512 -0.014602 -0.042054 0.004379 0.76166 7.81947 7.51385 -0.008195 -0.032012 -0.021356 0.76210 9.79262 8.80955 0.012356 -0.033949 0.017418 6.53411 13.63803 10.26727 0.044338 -0.025053 0.025439 0.81518 13.70306 8.95898 -0.020059 -0.132724 0.002846 6.51491 11.73765 6.11528 0.010361 0.008122 0.017421 6.47705 5.79964 10.21303 0.002844 0.016196 0.015941 0.75722 11.78151 7.51419 0.003804 0.021851 0.009979 0.73151 5.82512 8.83214 -0.000456 -0.017465 0.002967 2.67352 7.78621 0.68950 0.008274 0.016676 0.016147 2.67511 9.75036 4.79947 -0.001289 0.042153 0.005847 4.58926 7.79407 2.09147 0.009306 -0.007858 -0.024783 4.59896 9.72604 3.45131 0.011102 -0.041703 -0.023246 2.70020 13.59611 4.66552 -0.008135 0.065992 0.014161 4.64856 13.61201 3.34844 -0.031527 0.010809 -0.001302 2.69353 11.59614 0.74231 -0.015387 0.011462 -0.044680 2.64412 5.81626 4.78817 0.005391 -0.022283 0.002730 4.62455 11.62150 2.07528 -0.032778 0.002144 0.065720 4.56058 5.80395 3.40609 0.008563 0.009098 -0.014278 2.67238 7.79732 6.11855 0.006958 0.002756 0.003001 2.67531 9.72240 10.17180 0.018356 -0.005336 0.030604 4.58798 7.80889 7.50697 0.011963 -0.009248 0.001701 4.59263 9.77658 8.81374 -0.009781 -0.035475 0.003140 2.71565 13.58241 10.32715 -0.073472 0.003768 -0.007082 4.60174 13.65055 8.93499 -0.071360 0.167860 -0.053506 2.67002 11.71726 6.12593 -0.006020 0.085824 -0.016095 2.64548 5.79682 10.21514 0.008922 0.001290 0.018302 4.59574 11.75236 7.49639 0.003853 -0.012750 -0.035994 4.56007 5.81771 8.83189 0.011635 -0.005907 -0.009590 4.64519 16.68303 7.98235 -0.049646 -0.000070 0.087483 2.64408 15.01691 5.56436 0.072304 -0.012406 0.044593 0.84413 14.93933 2.31148 0.047819 -0.017777 0.036052 2.56334 4.51445 5.86225 -0.022240 -0.008450 -0.012709 0.64583 4.48763 2.34260 -0.020033 0.003919 0.017656 2.79176 14.92277 0.51648 0.066473 -0.014847 -0.052947 1.00636 15.16955 8.19845 0.140259 0.073797 -0.041786 2.56266 4.48784 0.44356 -0.020355 -0.001651 -0.019010 0.64885 4.53322 7.74576 -0.022946 0.005941 0.016169 6.52225 15.02295 5.72135 -0.159695 -0.173389 0.020402 4.69549 14.95173 2.32119 0.071706 -0.022348 0.029836 6.39454 4.51474 5.86463 -0.019143 0.001022 -0.016716 4.47922 4.49239 2.34266 -0.018554 0.011882 0.019019 6.58945 14.96333 0.47511 0.039757 0.025015 -0.020349 4.52843 15.08556 8.04562 -0.119135 -0.177711 0.173518 6.39408 4.49008 0.44136 -0.015490 0.016164 -0.022698 4.47943 4.52435 7.74725 -0.021242 0.005648 0.016979 0.09007 15.02962 1.64869 -0.046936 0.009574 0.003809 7.15283 4.43617 6.51873 0.020509 0.006339 0.011697 1.40229 4.40113 1.68881 0.019061 0.011951 -0.006631 2.01780 15.03680 1.15048 -0.028866 -0.024326 0.031197 0.23259 15.69844 7.94097 -0.140623 0.038363 -0.032616 7.15027 4.40342 1.09558 0.018577 0.012201 0.006576 1.40812 4.44582 7.09373 0.021555 0.011330 -0.008182 7.16787 15.73259 5.57479 0.116876 0.181955 -0.057652 3.93157 15.02990 1.66228 -0.030917 -0.006210 0.017631 3.32210 4.43156 6.51477 0.021500 0.009367 0.015492 5.23544 4.40748 1.68847 0.017271 0.008390 -0.008528 5.83364 15.04199 1.13911 -0.043550 0.002529 0.034871 3.31909 4.40429 1.09787 0.017313 0.008431 0.007821 5.23862 4.44077 7.09449 0.021056 0.008048 -0.007547 3.16096 19.17510 7.26024 0.033200 0.455058 0.062633 3.74472 17.36642 6.63145 0.086278 0.248276 -0.117887 6.16224 17.11648 7.78557 0.244063 0.046489 0.161760 2.69613 17.23203 4.14180 0.032819 0.104644 -0.016798 4.10698 17.37205 9.31227 0.012716 -0.116638 -0.055350 1.06645 17.00298 6.09087 0.007248 0.159377 0.040752 3.12647 20.11647 7.44233 -0.034098 -0.523120 -0.084964 4.74352 17.98952 5.75460 -0.280799 -0.106369 0.035639 ----------------------------------------------------------------------------------- total drift: 0.045500 -0.004224 -0.013288 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7612583689 eV energy without entropy= -445.7644889648 energy(sigma->0) = -445.76233523 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.925 0.057 1.705 2 0.722 0.931 0.062 1.715 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.063 1.719 5 0.705 0.925 0.155 1.785 6 0.708 0.933 0.149 1.791 7 0.724 0.946 0.061 1.730 8 0.706 0.915 0.147 1.769 9 0.723 0.947 0.061 1.731 10 0.706 0.917 0.148 1.771 11 0.629 0.958 0.491 2.077 12 0.724 0.930 0.058 1.711 13 0.722 0.936 0.063 1.721 14 0.724 0.928 0.057 1.709 15 0.722 0.929 0.062 1.712 16 0.708 0.932 0.151 1.791 17 0.706 0.927 0.160 1.793 18 0.723 0.928 0.057 1.708 19 0.706 0.916 0.147 1.770 20 0.724 0.923 0.056 1.703 21 0.706 0.915 0.147 1.769 22 0.723 0.926 0.057 1.707 23 0.722 0.929 0.061 1.713 24 0.723 0.926 0.057 1.706 25 0.722 0.935 0.063 1.720 26 0.708 0.912 0.152 1.772 27 0.708 0.929 0.150 1.787 28 0.723 0.949 0.061 1.733 29 0.706 0.916 0.148 1.770 30 0.723 0.946 0.060 1.730 31 0.706 0.916 0.147 1.770 32 0.724 0.930 0.058 1.711 33 0.722 0.934 0.062 1.718 34 0.724 0.928 0.057 1.709 35 0.722 0.928 0.061 1.712 36 0.708 0.934 0.150 1.792 37 0.706 0.909 0.149 1.764 38 0.722 0.928 0.057 1.707 39 0.706 0.918 0.148 1.771 40 0.722 0.926 0.057 1.706 41 0.706 0.915 0.147 1.769 42 0.628 0.959 0.493 2.080 43 1.236 2.974 0.005 4.216 44 1.247 2.932 0.009 4.188 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.246 2.936 0.009 4.191 48 1.246 2.942 0.010 4.198 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.939 0.010 4.195 52 1.247 2.932 0.009 4.189 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.138 0.006 0.000 0.144 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.152 0.006 0.000 0.158 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 0.137 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.139 0.007 0.001 0.146 74 0.988 2.060 0.019 3.067 75 1.473 3.756 0.006 5.235 76 1.475 3.749 0.006 5.231 77 1.476 3.746 0.006 5.227 78 1.473 3.754 0.005 5.233 79 1.473 3.740 0.008 5.220 80 1.494 3.630 0.009 5.133 -------------------------------------------------- tot 61.79 110.55 5.01 177.35 total amount of memory used by VASP MPI-rank0 810207. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9192. 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): 705.698 User time (sec): 704.186 System time (sec): 1.512 Elapsed time (sec): 705.723 Maximum memory used (kb): 1561792. Average memory used (kb): N/A Minor page faults: 153501 Major page faults: 0 Voluntary context switches: 7372