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 10:40:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.37 3 2.37 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.858 0.542 0.437- 51 1.67 6 2.35 27 2.36 18 2.38 6 0.103 0.537 0.306- 44 1.68 26 2.35 5 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.334 0.657 0.523- 78 1.61 76 1.61 43 1.65 74 1.73 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37 17 0.101 0.539 0.826- 48 1.73 16 2.33 36 2.35 20 2.36 18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 17 2.36 18 2.37 38 2.37 15 2.38 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37 27 0.606 0.540 0.311- 52 1.69 26 2.35 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.69 28 2.35 17 2.35 37 2.36 37 0.600 0.540 0.823- 56 1.67 36 2.36 16 2.37 40 2.39 38 0.351 0.463 0.562- 23 2.36 40 2.37 26 2.37 20 2.37 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.38 35 2.38 37 2.39 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.660 0.744- 75 1.58 77 1.59 56 1.61 74 1.75 43 0.342 0.592 0.525- 11 1.65 26 1.68 44 0.113 0.590 0.210- 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 0.363 0.589 0.047- 62 1.01 36 1.69 48 0.117 0.602 0.768- 63 0.94 17 1.73 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.861 0.593 0.533- 66 0.98 5 1.67 52 0.616 0.591 0.210- 67 1.02 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.596 0.742- 42 1.61 37 1.67 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.069 0.627 0.714- 48 0.94 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.529- 51 0.98 67 0.514 0.595 0.150- 52 1.02 68 0.433 0.175 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 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.442 0.750 0.649- 79 0.89 74 0.461 0.687 0.636- 11 1.73 42 1.75 75 0.798 0.678 0.721- 42 1.58 76 0.317 0.680 0.385- 11 1.61 77 0.547 0.681 0.877- 42 1.59 78 0.138 0.666 0.571- 11 1.61 79 0.434 0.785 0.662- 73 0.89 80 0.567 0.711 0.498- 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) 0.848922090 0.307551310 0.062881060 0.849473320 0.385261010 0.444409430 0.098809320 0.307343410 0.192506500 0.099045380 0.383393000 0.317740900 0.858278030 0.541748040 0.436714020 0.102867990 0.537454630 0.306327130 0.847511630 0.458855890 0.066296710 0.845268830 0.229656660 0.442015090 0.099267080 0.458462290 0.192158120 0.095117340 0.228910430 0.314002020 0.333961610 0.657130780 0.522805900 0.849322670 0.307982290 0.564927640 0.849284450 0.384201340 0.938966470 0.099069690 0.308873820 0.694100930 0.100104840 0.387282670 0.812751340 0.851290970 0.537133190 0.949182740 0.100568930 0.538804510 0.825981890 0.850925850 0.464177780 0.561306070 0.845293840 0.228887910 0.942485950 0.100274530 0.465490500 0.690962750 0.095405880 0.229962220 0.815063750 0.348923290 0.307560460 0.062996940 0.349668180 0.384719210 0.443638150 0.598982040 0.307702550 0.192433110 0.599938310 0.383818220 0.317834070 0.351598340 0.538740110 0.432780980 0.606452090 0.540423850 0.311490950 0.352488780 0.458648470 0.067954740 0.345086730 0.229354000 0.441867880 0.601103060 0.460362570 0.197677280 0.595219400 0.229209020 0.314090650 0.348598540 0.307641600 0.564849920 0.350443820 0.384282100 0.939458560 0.598905510 0.308280920 0.693253100 0.599779690 0.386320060 0.812220700 0.351479410 0.536828670 0.951200970 0.599528980 0.540264750 0.822617140 0.350715360 0.463091120 0.562101270 0.345353940 0.228899720 0.942636520 0.600860720 0.464608980 0.690969770 0.595261120 0.229640180 0.814941260 0.603375020 0.659892920 0.744423730 0.342346410 0.592168410 0.524893950 0.112668310 0.589688230 0.210276200 0.334255460 0.177943970 0.540750510 0.084016450 0.177201060 0.215971530 0.362919980 0.589349870 0.046582870 0.116951170 0.602306510 0.768081020 0.334203760 0.177360270 0.041084810 0.084405700 0.179272780 0.714234750 0.861076230 0.593238650 0.532812960 0.615989940 0.590634670 0.209612760 0.834078560 0.178341140 0.541146580 0.584392370 0.177555890 0.215879320 0.862327790 0.589929110 0.043935670 0.592703560 0.596222010 0.742007610 0.834291960 0.177362060 0.040969170 0.584178590 0.178802770 0.714533520 0.012533190 0.593875460 0.149998730 0.933297720 0.175068190 0.601337000 0.183022960 0.173675840 0.155836590 0.262520990 0.593772040 0.106571910 0.069430160 0.627239890 0.713794720 0.933245720 0.173832910 0.101168720 0.183860100 0.175595840 0.654365200 0.949044430 0.621366070 0.529052300 0.514055800 0.594606880 0.150376130 0.433303790 0.174612760 0.601024600 0.683361470 0.173990240 0.155712090 0.762953700 0.593829720 0.105097630 0.433247800 0.173878750 0.101204310 0.683523440 0.175362380 0.654476950 0.442254600 0.749882330 0.648949880 0.460685110 0.686841950 0.635686660 0.798195370 0.678086820 0.720576440 0.317404730 0.680135240 0.384842760 0.546547010 0.680806280 0.876680540 0.137864970 0.666075630 0.570591830 0.434349380 0.784576650 0.661594680 0.566707370 0.711091850 0.497514370 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) 0.84892209 0.30755131 0.06288106 0.84947332 0.38526101 0.44440943 0.09880932 0.30734341 0.19250650 0.09904538 0.38339300 0.31774090 0.85827803 0.54174804 0.43671402 0.10286799 0.53745463 0.30632713 0.84751163 0.45885589 0.06629671 0.84526883 0.22965666 0.44201509 0.09926708 0.45846229 0.19215812 0.09511734 0.22891043 0.31400202 0.33396161 0.65713078 0.52280590 0.84932267 0.30798229 0.56492764 0.84928445 0.38420134 0.93896647 0.09906969 0.30887382 0.69410093 0.10010484 0.38728267 0.81275134 0.85129097 0.53713319 0.94918274 0.10056893 0.53880451 0.82598189 0.85092585 0.46417778 0.56130607 0.84529384 0.22888791 0.94248595 0.10027453 0.46549050 0.69096275 0.09540588 0.22996222 0.81506375 0.34892329 0.30756046 0.06299694 0.34966818 0.38471921 0.44363815 0.59898204 0.30770255 0.19243311 0.59993831 0.38381822 0.31783407 0.35159834 0.53874011 0.43278098 0.60645209 0.54042385 0.31149095 0.35248878 0.45864847 0.06795474 0.34508673 0.22935400 0.44186788 0.60110306 0.46036257 0.19767728 0.59521940 0.22920902 0.31409065 0.34859854 0.30764160 0.56484992 0.35044382 0.38428210 0.93945856 0.59890551 0.30828092 0.69325310 0.59977969 0.38632006 0.81222070 0.35147941 0.53682867 0.95120097 0.59952898 0.54026475 0.82261714 0.35071536 0.46309112 0.56210127 0.34535394 0.22889972 0.94263652 0.60086072 0.46460898 0.69096977 0.59526112 0.22964018 0.81494126 0.60337502 0.65989292 0.74442373 0.34234641 0.59216841 0.52489395 0.11266831 0.58968823 0.21027620 0.33425546 0.17794397 0.54075051 0.08401645 0.17720106 0.21597153 0.36291998 0.58934987 0.04658287 0.11695117 0.60230651 0.76808102 0.33420376 0.17736027 0.04108481 0.08440570 0.17927278 0.71423475 0.86107623 0.59323865 0.53281296 0.61598994 0.59063467 0.20961276 0.83407856 0.17834114 0.54114658 0.58439237 0.17755589 0.21587932 0.86232779 0.58992911 0.04393567 0.59270356 0.59622201 0.74200761 0.83429196 0.17736206 0.04096917 0.58417859 0.17880277 0.71453352 0.01253319 0.59387546 0.14999873 0.93329772 0.17506819 0.60133700 0.18302296 0.17367584 0.15583659 0.26252099 0.59377204 0.10657191 0.06943016 0.62723989 0.71379472 0.93324572 0.17383291 0.10116872 0.18386010 0.17559584 0.65436520 0.94904443 0.62136607 0.52905230 0.51405580 0.59460688 0.15037613 0.43330379 0.17461276 0.60102460 0.68336147 0.17399024 0.15571209 0.76295370 0.59382972 0.10509763 0.43324780 0.17387875 0.10120431 0.68352344 0.17536238 0.65447695 0.44225460 0.74988233 0.64894988 0.46068511 0.68684195 0.63568666 0.79819537 0.67808682 0.72057644 0.31740473 0.68013524 0.38484276 0.54654701 0.68080628 0.87668054 0.13786497 0.66607563 0.57059183 0.43434938 0.78457665 0.66159468 0.56670737 0.71109185 0.49751437 position of ions in cartesian coordinates (Angst): 6.50537487 7.78910599 0.68145840 6.50959900 9.75719739 4.81618054 0.75718570 7.78384067 2.08624299 0.75899465 9.70988780 3.44344075 6.57707037 13.72041921 4.73278338 0.78828769 13.61168345 3.31974675 6.49456637 11.62107604 0.71847468 6.47737957 5.81633050 4.79023245 0.76069356 11.61110765 2.08246751 0.72889369 5.79743133 3.40292153 2.55918121 16.64262556 5.66578347 6.50844455 7.80002107 6.12226772 6.50815167 9.73035998 10.17582377 0.75918094 7.82260014 7.52215224 0.76711340 9.80839836 8.80799759 6.52352783 13.60354260 10.28654014 0.77066977 13.64587078 8.95138050 6.52072988 11.75585929 6.08301982 6.47757123 5.79686099 10.21396529 0.76841375 11.78910550 7.48814297 0.73110480 5.82406918 8.83305778 2.67383406 7.78933772 0.68271422 2.67954223 9.74347566 4.80782198 4.59005927 7.79293632 2.08544765 4.59738726 9.72065700 3.44445045 2.69433324 13.64423977 4.69016000 4.64730301 13.68688251 3.37570841 2.70115677 11.61582288 0.73644319 2.64443412 5.80866527 4.78863710 4.60631286 11.65923452 2.14228008 4.56122578 5.80499348 3.40388204 2.67134547 7.79139269 6.12142544 2.68548604 9.73240532 10.18115667 4.58947281 7.80758424 7.51296409 4.59617174 9.78401910 8.80224690 2.69342187 13.59583026 10.30841222 4.59425053 13.68285311 8.91491583 2.68756688 11.72833832 6.09163761 2.64648178 5.79716009 10.21559705 4.60445578 11.76677995 7.48821905 4.56154549 5.81591313 8.83173032 4.62372312 16.71258007 8.06751351 2.62343477 14.99737559 5.68841221 0.86338853 14.93456205 2.27881785 2.56143302 4.50664457 5.86025387 0.64382646 4.48782949 2.34053962 2.78109210 14.92599268 0.50483067 0.89620851 15.25413513 8.32389371 2.56103683 4.49186167 0.44524677 0.64680932 4.54029828 7.74034769 6.59851326 15.02448070 5.77423258 4.72039251 14.95853178 2.27162798 6.39162741 4.51670338 5.86454619 4.47825717 4.49681598 2.33954032 6.60810409 14.94066263 0.47614228 4.54194665 15.10003787 8.04132939 6.39326272 4.49190700 0.44399355 4.47661895 4.52839471 7.74358553 0.09604309 15.04060868 1.62557524 7.15195376 4.43381199 6.51684542 1.40252324 4.39854906 1.68884164 2.01172460 15.03798944 1.15494750 0.53205026 15.88560290 7.73557897 7.15155528 4.40252705 1.09639172 1.40893833 4.44717536 7.09152581 7.27262237 15.73684136 5.73347733 3.93926100 15.05913276 1.62966522 3.32045027 4.42227768 6.51345986 5.23666728 4.40651162 1.68749240 5.84659050 15.03945025 1.13897034 3.32002122 4.40368800 1.09677742 5.23790847 4.44126271 7.09273687 3.38904123 18.99166987 7.03283858 3.53027607 17.39509659 6.88910161 6.11665094 17.17336242 7.80907423 2.43230419 17.22524112 4.17064105 4.18824439 17.24223601 9.50081495 1.05647305 16.86916462 6.18365202 3.32846273 19.87034515 7.16987356 4.34273525 18.00925441 5.39169258 -------------------------------------------------------------------------------------------------------- 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 2360 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) : 0.2096367E+04 (-0.1161130E+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 = 23400.30854535 -Hartree energ DENC = -37576.36009947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16363346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02182183 eigenvalues EBANDS = -537.85390636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.36734770 eV energy without entropy = 2096.34552588 energy(sigma->0) = 2096.36007376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2233446E+04 (-0.2143339E+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 = 23400.30854535 -Hartree energ DENC = -37576.36009947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16363346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00403249 eigenvalues EBANDS = -2771.28195798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.07849326 eV energy without entropy = -137.08252574 energy(sigma->0) = -137.07983742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.3256441E+03 (-0.3206671E+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 = 23400.30854535 -Hartree energ DENC = -37576.36009947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16363346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03184395 eigenvalues EBANDS = -3096.89018684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.72259855 eV energy without entropy = -462.69075460 energy(sigma->0) = -462.71198390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1283652E+02 (-0.1279531E+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 = 23400.30854535 -Hartree energ DENC = -37576.36009947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16363346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03109529 eigenvalues EBANDS = -3109.72745496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.55911801 eV energy without entropy = -475.52802272 energy(sigma->0) = -475.54875291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4268840E+00 (-0.4266283E+00) number of electron 325.9999774 magnetization augmentation part 12.2853519 magnetization Broyden mixing: rms(total) = 0.42950E+01 rms(broyden)= 0.42916E+01 rms(prec ) = 0.44966E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -37576.36009947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.16363346 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03112215 eigenvalues EBANDS = -3110.15431207 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98600199 eV energy without entropy = -475.95487984 energy(sigma->0) = -475.97562794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2705593E+02 (-0.1518208E+02) number of electron 325.9999794 magnetization augmentation part 8.9212919 magnetization Broyden mixing: rms(total) = 0.31033E+01 rms(broyden)= 0.31004E+01 rms(prec ) = 0.32856E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7483 0.7483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -37985.10153526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.85750097 PAW double counting = 19877.32670909 -19208.60785546 entropy T*S EENTRO = 0.03275125 eigenvalues EBANDS = -2694.62805865 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.93006849 eV energy without entropy = -448.96281974 energy(sigma->0) = -448.94098557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1127730E+01 (-0.9991358E+01) number of electron 325.9999810 magnetization augmentation part 9.4117477 magnetization Broyden mixing: rms(total) = 0.17625E+01 rms(broyden)= 0.17597E+01 rms(prec ) = 0.18930E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8755 1.2178 0.5333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38007.58465382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 365.21527277 PAW double counting = 25223.09882073 -24553.58320317 entropy T*S EENTRO = -0.01416103 eigenvalues EBANDS = -2673.12483381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.80233877 eV energy without entropy = -447.78817774 energy(sigma->0) = -447.79761843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2459739E+01 (-0.1274330E+01) number of electron 325.9999817 magnetization augmentation part 9.0904015 magnetization Broyden mixing: rms(total) = 0.10022E+01 rms(broyden)= 0.99799E+00 rms(prec ) = 0.10386E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 1.4225 1.0309 0.4642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38051.69100555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.32920919 PAW double counting = 30165.10052443 -29495.95643323 entropy T*S EENTRO = 0.00353929 eigenvalues EBANDS = -2630.31885309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34259940 eV energy without entropy = -445.34613869 energy(sigma->0) = -445.34377916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.5347672E+00 (-0.5917220E+00) number of electron 325.9999820 magnetization augmentation part 9.0116996 magnetization Broyden mixing: rms(total) = 0.72343E+00 rms(broyden)= 0.72196E+00 rms(prec ) = 0.75854E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9657 1.5581 0.5217 0.8915 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38069.94575016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.59375671 PAW double counting = 33097.93873405 -32428.95702082 entropy T*S EENTRO = 0.00353907 eigenvalues EBANDS = -2613.63151063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.80783223 eV energy without entropy = -444.81137130 energy(sigma->0) = -444.80901192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.4559483E+00 (-0.1635204E+00) number of electron 325.9999814 magnetization augmentation part 9.2287573 magnetization Broyden mixing: rms(total) = 0.29475E+00 rms(broyden)= 0.29279E+00 rms(prec ) = 0.31375E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0645 2.0442 1.1143 1.1143 0.5248 0.5248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38079.11492949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.47147448 PAW double counting = 33815.65270808 -33146.25932625 entropy T*S EENTRO = -0.02403350 eigenvalues EBANDS = -2605.26819684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35188396 eV energy without entropy = -444.32785046 energy(sigma->0) = -444.34387279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1080587E+00 (-0.1807936E+00) number of electron 325.9999811 magnetization augmentation part 9.3977125 magnetization Broyden mixing: rms(total) = 0.52010E+00 rms(broyden)= 0.51739E+00 rms(prec ) = 0.58214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0251 2.2115 0.9602 0.9602 0.8839 0.4656 0.6692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38095.73865396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03851103 PAW double counting = 34623.57148144 -33954.15106923 entropy T*S EENTRO = -0.06501562 eigenvalues EBANDS = -2590.30561585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45994263 eV energy without entropy = -444.39492701 energy(sigma->0) = -444.43827076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9305950E-01 (-0.2452360E+00) number of electron 325.9999817 magnetization augmentation part 9.1185511 magnetization Broyden mixing: rms(total) = 0.27028E+00 rms(broyden)= 0.26457E+00 rms(prec ) = 0.29623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0327 2.3872 1.4780 0.9335 0.9335 0.5658 0.5658 0.3650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38096.54867428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44760634 PAW double counting = 34893.04759763 -34223.75449910 entropy T*S EENTRO = 0.01281418 eigenvalues EBANDS = -2589.76214745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36688313 eV energy without entropy = -444.37969731 energy(sigma->0) = -444.37115452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3077921E-01 (-0.1087325E-01) number of electron 325.9999816 magnetization augmentation part 9.1374002 magnetization Broyden mixing: rms(total) = 0.15660E+00 rms(broyden)= 0.15658E+00 rms(prec ) = 0.17338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0877 2.2982 2.2982 0.9419 0.9419 0.6493 0.5888 0.5888 0.3945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38101.17771172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79654910 PAW double counting = 34932.43026731 -34263.05564484 entropy T*S EENTRO = -0.02150897 eigenvalues EBANDS = -2585.49847435 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33610391 eV energy without entropy = -444.31459494 energy(sigma->0) = -444.32893426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.7118448E-02 (-0.1890009E-02) number of electron 325.9999816 magnetization augmentation part 9.1574645 magnetization Broyden mixing: rms(total) = 0.12117E+00 rms(broyden)= 0.12116E+00 rms(prec ) = 0.13545E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 2.5283 2.5283 0.9603 0.9603 0.9970 0.6827 0.5841 0.5841 0.3920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38101.52695758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81096993 PAW double counting = 34751.29205397 -34081.84771859 entropy T*S EENTRO = -0.02402638 eigenvalues EBANDS = -2585.22372638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32898547 eV energy without entropy = -444.30495908 energy(sigma->0) = -444.32097667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2256 total energy-change (2. order) : 0.8848245E-02 (-0.8534654E-02) number of electron 325.9999815 magnetization augmentation part 9.2066056 magnetization Broyden mixing: rms(total) = 0.27170E-01 rms(broyden)= 0.24816E-01 rms(prec ) = 0.28397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1489 2.6301 2.2982 1.2310 1.2310 0.9234 0.9234 0.7072 0.5766 0.5766 0.3915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.54982787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83954318 PAW double counting = 34614.39745912 -33944.91160605 entropy T*S EENTRO = -0.02202994 eigenvalues EBANDS = -2584.26409522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32013722 eV energy without entropy = -444.29810728 energy(sigma->0) = -444.31279391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4765232E-02 (-0.1535082E-02) number of electron 325.9999815 magnetization augmentation part 9.1964321 magnetization Broyden mixing: rms(total) = 0.21453E-01 rms(broyden)= 0.21409E-01 rms(prec ) = 0.24890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1468 2.7284 2.3382 1.1434 1.1434 1.0023 1.0023 1.0122 0.6776 0.5881 0.5881 0.3907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.53445566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88444368 PAW double counting = 34631.55262581 -33962.07959356 entropy T*S EENTRO = -0.02454572 eigenvalues EBANDS = -2584.31379656 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32490245 eV energy without entropy = -444.30035673 energy(sigma->0) = -444.31672055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.9315029E-03 (-0.2519051E-03) number of electron 325.9999815 magnetization augmentation part 9.1987561 magnetization Broyden mixing: rms(total) = 0.88332E-02 rms(broyden)= 0.87680E-02 rms(prec ) = 0.10804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 3.0017 2.4263 1.5736 1.1451 1.1451 0.9187 0.9187 0.3910 0.5824 0.5824 0.7718 0.6538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.72899797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89192730 PAW double counting = 34626.57031074 -33957.09718892 entropy T*S EENTRO = -0.02359812 eigenvalues EBANDS = -2584.12870654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32583396 eV energy without entropy = -444.30223583 energy(sigma->0) = -444.31796791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1937710E-02 (-0.1800681E-03) number of electron 325.9999815 magnetization augmentation part 9.2045047 magnetization Broyden mixing: rms(total) = 0.84886E-02 rms(broyden)= 0.83861E-02 rms(prec ) = 0.10049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1819 2.8244 2.3021 1.3842 1.3842 1.1190 1.1190 1.1330 0.9415 0.9415 0.5826 0.5826 0.6592 0.3909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.75853263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89335960 PAW double counting = 34608.80655265 -33939.33009379 entropy T*S EENTRO = -0.02253804 eigenvalues EBANDS = -2584.10693902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32777167 eV energy without entropy = -444.30523363 energy(sigma->0) = -444.32025899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1108620E-02 (-0.2962456E-04) number of electron 325.9999815 magnetization augmentation part 9.2040398 magnetization Broyden mixing: rms(total) = 0.56320E-02 rms(broyden)= 0.56312E-02 rms(prec ) = 0.70037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 2.9428 2.2537 2.2537 1.7742 1.0530 1.0530 0.9860 0.9860 0.9523 0.3909 0.5826 0.5826 0.7296 0.6606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.75240641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89929732 PAW double counting = 34619.29077837 -33949.81928951 entropy T*S EENTRO = -0.02273527 eigenvalues EBANDS = -2584.11494434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32888029 eV energy without entropy = -444.30614502 energy(sigma->0) = -444.32130186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2130987E-02 (-0.4566320E-04) number of electron 325.9999815 magnetization augmentation part 9.2017625 magnetization Broyden mixing: rms(total) = 0.24335E-02 rms(broyden)= 0.23974E-02 rms(prec ) = 0.30820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2554 3.6093 2.5819 2.2352 1.2727 1.2727 0.9925 0.9925 0.9577 0.9577 0.9847 0.3909 0.5827 0.5827 0.7561 0.6608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.69894911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90769446 PAW double counting = 34623.66384821 -33954.19589073 entropy T*S EENTRO = -0.02309088 eigenvalues EBANDS = -2584.17504278 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33101127 eV energy without entropy = -444.30792039 energy(sigma->0) = -444.32331431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.7061523E-03 (-0.1725277E-04) number of electron 325.9999815 magnetization augmentation part 9.2030917 magnetization Broyden mixing: rms(total) = 0.36592E-02 rms(broyden)= 0.36506E-02 rms(prec ) = 0.43184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 3.5205 2.6650 2.2668 1.3559 1.2581 1.2581 1.1285 1.1285 0.9515 0.9515 0.3909 0.5829 0.5829 0.7668 0.7668 0.6498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.60569722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90589682 PAW double counting = 34619.85833182 -33950.38902619 entropy T*S EENTRO = -0.02283804 eigenvalues EBANDS = -2584.26880418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33171743 eV energy without entropy = -444.30887939 energy(sigma->0) = -444.32410475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4465422E-03 (-0.1792615E-04) number of electron 325.9999815 magnetization augmentation part 9.2023849 magnetization Broyden mixing: rms(total) = 0.17742E-02 rms(broyden)= 0.17513E-02 rms(prec ) = 0.20294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3528 4.6146 2.8468 2.5336 1.6210 1.6210 0.9902 0.9902 1.0291 1.0291 0.9267 0.9267 0.3909 0.9191 0.5829 0.5829 0.6443 0.7490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.44699012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90457137 PAW double counting = 34621.37332983 -33951.90311184 entropy T*S EENTRO = -0.02313582 eigenvalues EBANDS = -2584.42724693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33216397 eV energy without entropy = -444.30902814 energy(sigma->0) = -444.32445203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.4686925E-03 (-0.6667800E-05) number of electron 325.9999815 magnetization augmentation part 9.2021114 magnetization Broyden mixing: rms(total) = 0.13637E-02 rms(broyden)= 0.13619E-02 rms(prec ) = 0.14719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3872 5.5156 2.8641 2.4537 2.0032 1.0367 1.0367 1.3109 0.3909 1.0675 1.0675 0.9465 0.9465 0.9911 0.5829 0.5829 0.6549 0.7586 0.7586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.33257111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90621472 PAW double counting = 34624.30169365 -33954.83196794 entropy T*S EENTRO = -0.02315630 eigenvalues EBANDS = -2584.54326524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33263266 eV energy without entropy = -444.30947636 energy(sigma->0) = -444.32491389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.9390937E-04 (-0.3860172E-05) number of electron 325.9999815 magnetization augmentation part 9.2020271 magnetization Broyden mixing: rms(total) = 0.79154E-03 rms(broyden)= 0.79026E-03 rms(prec ) = 0.89126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 5.8941 2.9474 2.5303 1.9875 1.3672 1.3672 1.0705 1.0705 0.9541 0.9541 0.3909 0.9365 0.5829 0.5829 0.8167 0.8167 0.6489 0.7961 0.7961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.27368082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90550480 PAW double counting = 34623.17804783 -33953.70819317 entropy T*S EENTRO = -0.02311498 eigenvalues EBANDS = -2584.60170979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33272657 eV energy without entropy = -444.30961159 energy(sigma->0) = -444.32502158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.4024271E-04 (-0.8927181E-06) number of electron 325.9999815 magnetization augmentation part 9.2020986 magnetization Broyden mixing: rms(total) = 0.55430E-03 rms(broyden)= 0.55396E-03 rms(prec ) = 0.62702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4538 6.9493 2.8839 2.3204 2.3204 1.7504 1.2417 1.2417 0.9434 0.9434 1.0106 1.0106 0.9213 0.9213 0.3909 0.5829 0.5829 0.8017 0.8017 0.6518 0.8063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.22043325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90440227 PAW double counting = 34623.22010424 -33953.74983151 entropy T*S EENTRO = -0.02313847 eigenvalues EBANDS = -2584.65428966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33276681 eV energy without entropy = -444.30962834 energy(sigma->0) = -444.32505399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3488293E-04 (-0.4002095E-06) number of electron 325.9999815 magnetization augmentation part 9.2021913 magnetization Broyden mixing: rms(total) = 0.37413E-03 rms(broyden)= 0.37397E-03 rms(prec ) = 0.43279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 7.2328 2.9353 2.5197 2.0726 2.0726 0.9850 0.9850 1.1334 1.1334 0.9537 0.9537 1.0011 1.0011 0.9522 0.9522 0.3909 0.5829 0.5829 0.8075 0.8075 0.6502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.16784489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90358670 PAW double counting = 34622.11326418 -33952.64270155 entropy T*S EENTRO = -0.02314570 eigenvalues EBANDS = -2584.70638000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33280170 eV energy without entropy = -444.30965599 energy(sigma->0) = -444.32508646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1953929E-04 (-0.2102612E-06) number of electron 325.9999815 magnetization augmentation part 9.2021954 magnetization Broyden mixing: rms(total) = 0.26392E-03 rms(broyden)= 0.26373E-03 rms(prec ) = 0.30530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5043 7.4751 3.2582 2.7088 2.0696 2.0696 1.3661 1.3661 1.4411 0.9781 0.9781 0.9406 0.9406 0.9680 0.9680 0.3909 0.5829 0.5829 0.8622 0.8622 0.6504 0.8274 0.8086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.13009094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90341392 PAW double counting = 34622.03060474 -33952.56014186 entropy T*S EENTRO = -0.02315786 eigenvalues EBANDS = -2584.74386881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33282123 eV energy without entropy = -444.30966338 energy(sigma->0) = -444.32510195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1877702E-04 (-0.3328411E-06) number of electron 325.9999815 magnetization augmentation part 9.2020477 magnetization Broyden mixing: rms(total) = 0.28457E-03 rms(broyden)= 0.28181E-03 rms(prec ) = 0.31356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 7.7907 3.4623 2.8395 2.2892 2.2892 1.4288 1.4288 0.9982 0.9982 1.0694 1.0694 0.9335 0.9335 0.3909 0.9405 0.9405 0.5829 0.5829 0.6505 0.8485 0.8485 0.8318 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.08929216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90359230 PAW double counting = 34622.50134782 -33953.03117771 entropy T*S EENTRO = -0.02319661 eigenvalues EBANDS = -2584.78453321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33284001 eV energy without entropy = -444.30964340 energy(sigma->0) = -444.32510781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6553641E-05 (-0.7263200E-07) number of electron 325.9999815 magnetization augmentation part 9.2020477 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23400.30854535 -Hartree energ DENC = -38102.07175589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90357837 PAW double counting = 34622.35656690 -33952.88642803 entropy T*S EENTRO = -0.02319027 eigenvalues EBANDS = -2584.80203720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.33284657 eV energy without entropy = -444.30965629 energy(sigma->0) = -444.32511647 -------------------------------------------------------------------------------------------------------- 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 -89.6138 2 -89.6511 3 -89.6116 4 -89.6279 5 -89.8180 6 -89.7803 7 -89.4762 8 -89.9607 9 -89.4890 10 -89.9533 11 -90.9946 12 -89.5856 13 -89.6363 14 -89.6032 15 -89.7026 16 -89.7363 17 -89.8434 18 -89.6163 19 -89.9466 20 -89.6486 21 -89.9584 22 -89.6120 23 -89.6664 24 -89.6168 25 -89.6175 26 -89.9460 27 -89.8305 28 -89.4692 29 -89.9636 30 -89.4950 31 -89.9574 32 -89.5891 33 -89.6399 34 -89.5943 35 -89.6838 36 -89.7335 37 -89.9683 38 -89.6557 39 -89.9466 40 -89.6682 41 -89.9585 42 -90.8596 43 -76.6175 44 -76.6044 45 -76.7539 46 -76.7549 47 -76.5017 48 -75.8462 49 -76.7559 50 -76.7574 51 -76.3485 52 -76.6101 53 -76.7489 54 -76.7556 55 -76.5338 56 -76.7378 57 -76.7567 58 -76.7506 59 -39.7601 60 -40.0627 61 -40.0925 62 -39.6678 63 -40.4977 64 -40.0900 65 -40.0657 66 -40.2613 67 -39.7030 68 -40.0717 69 -40.0902 70 -39.6907 71 -40.0925 72 -40.0595 73 -39.7518 74 -69.8314 75 -81.0997 76 -80.6368 77 -80.9329 78 -81.3207 79 -78.5214 80 -79.9393 E-fermi : -0.5484 XC(G=0): -5.5266 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.6587 2.00000 2 -25.4909 2.00000 3 -24.9582 2.00000 4 -24.7203 2.00000 5 -23.4095 2.00000 6 -23.0564 2.00000 7 -21.4921 2.00000 8 -21.4488 2.00000 9 -21.3693 2.00000 10 -20.9617 2.00000 11 -20.9602 2.00000 12 -20.9587 2.00000 13 -20.9540 2.00000 14 -20.8110 2.00000 15 -20.8075 2.00000 16 -20.7203 2.00000 17 -20.5866 2.00000 18 -20.5718 2.00000 19 -20.5213 2.00000 20 -20.4607 2.00000 21 -20.1915 2.00000 22 -20.0220 2.00000 23 -16.0713 2.00000 24 -12.1516 2.00000 25 -11.4897 2.00000 26 -11.1725 2.00000 27 -11.0725 2.00000 28 -10.8125 2.00000 29 -10.7533 2.00000 30 -10.5228 2.00000 31 -10.4774 2.00000 32 -10.3053 2.00000 33 -10.2767 2.00000 34 -10.1288 2.00000 35 -10.1123 2.00000 36 -10.0234 2.00000 37 -10.0119 2.00000 38 -9.8927 2.00000 39 -9.8391 2.00000 40 -9.8194 2.00000 41 -9.5906 2.00000 42 -9.5069 2.00000 43 -9.4261 2.00000 44 -9.3906 2.00000 45 -9.2962 2.00000 46 -9.2110 2.00000 47 -9.1733 2.00000 48 -8.9398 2.00000 49 -8.8709 2.00000 50 -8.7714 2.00000 51 -8.6915 2.00000 52 -8.5408 2.00000 53 -8.4959 2.00000 54 -8.3506 2.00000 55 -8.1990 2.00000 56 -8.1742 2.00000 57 -7.9673 2.00000 58 -7.8060 2.00000 59 -7.6204 2.00000 60 -7.5911 2.00000 61 -7.5291 2.00000 62 -7.4762 2.00000 63 -7.4363 2.00000 64 -7.4054 2.00000 65 -7.3659 2.00000 66 -7.2706 2.00000 67 -7.2068 2.00000 68 -7.0547 2.00000 69 -6.9281 2.00000 70 -6.8496 2.00000 71 -6.7787 2.00000 72 -6.7137 2.00000 73 -6.6413 2.00000 74 -6.6357 2.00000 75 -6.5351 2.00000 76 -6.5057 2.00000 77 -6.4026 2.00000 78 -6.3131 2.00000 79 -6.2057 2.00000 80 -6.1922 2.00000 81 -6.0389 2.00000 82 -5.9957 2.00000 83 -5.9206 2.00000 84 -5.8958 2.00000 85 -5.7343 2.00000 86 -5.6552 2.00000 87 -5.5873 2.00000 88 -5.5332 2.00000 89 -5.4822 2.00000 90 -5.4731 2.00000 91 -5.3875 2.00000 92 -5.3524 2.00000 93 -5.3065 2.00000 94 -5.2005 2.00000 95 -5.1517 2.00000 96 -5.0048 2.00000 97 -4.9537 2.00000 98 -4.8867 2.00000 99 -4.8293 2.00000 100 -4.7814 2.00000 101 -4.7761 2.00000 102 -4.7664 2.00000 103 -4.6502 2.00000 104 -4.6055 2.00000 105 -4.5151 2.00000 106 -4.4872 2.00000 107 -4.4678 2.00000 108 -4.4537 2.00000 109 -4.4411 2.00000 110 -4.3877 2.00000 111 -4.3666 2.00000 112 -4.2689 2.00000 113 -4.2480 2.00000 114 -4.2269 2.00000 115 -4.2013 2.00000 116 -4.1730 2.00000 117 -4.1052 2.00000 118 -4.0726 2.00000 119 -3.9628 2.00000 120 -3.9277 2.00000 121 -3.8916 2.00000 122 -3.8750 2.00000 123 -3.7576 2.00000 124 -3.6379 2.00000 125 -3.5743 2.00000 126 -3.5252 2.00000 127 -3.5040 2.00000 128 -3.4650 2.00000 129 -3.4025 2.00000 130 -3.3712 2.00000 131 -3.3106 2.00000 132 -3.2825 2.00000 133 -3.2372 2.00000 134 -3.2006 2.00000 135 -3.1102 2.00000 136 -2.9747 2.00000 137 -2.9347 2.00000 138 -2.7902 2.00000 139 -2.7116 2.00000 140 -2.4417 2.00000 141 -2.4347 2.00000 142 -2.3864 2.00000 143 -2.2865 2.00000 144 -2.2311 2.00000 145 -2.1285 2.00000 146 -2.1209 2.00000 147 -2.1131 2.00000 148 -2.0816 2.00000 149 -2.0334 2.00000 150 -2.0228 2.00000 151 -2.0105 2.00000 152 -1.9516 2.00000 153 -1.8986 2.00000 154 -1.8674 2.00000 155 -1.7483 2.00000 156 -1.7277 2.00000 157 -1.6419 2.00000 158 -1.5570 2.00000 159 -1.4522 2.00000 160 -1.2300 2.00002 161 -1.0455 2.00247 162 -0.7730 2.06726 163 -0.4759 0.42898 164 -0.4521 0.28049 165 0.5136 -0.00000 166 0.8371 -0.00000 167 0.8431 -0.00000 168 0.9066 -0.00000 169 0.9146 -0.00000 170 0.9156 -0.00000 171 1.0761 -0.00000 172 1.1091 -0.00000 173 1.1528 -0.00000 174 1.1987 -0.00000 175 1.2553 -0.00000 176 1.4013 -0.00000 177 1.4363 -0.00000 178 1.5838 -0.00000 179 1.7168 -0.00000 180 1.7914 -0.00000 181 1.8782 -0.00000 182 1.8981 -0.00000 183 2.2695 -0.00000 184 2.2763 -0.00000 185 2.3544 -0.00000 186 2.4148 -0.00000 187 2.4404 -0.00000 188 2.4807 -0.00000 189 2.5987 -0.00000 190 2.6285 -0.00000 191 2.6737 -0.00000 192 2.6874 -0.00000 193 2.7154 -0.00000 194 2.7313 -0.00000 195 2.7582 -0.00000 196 3.0115 -0.00000 197 3.0220 -0.00000 198 3.0873 -0.00000 199 3.1883 -0.00000 200 3.3280 -0.00000 201 3.3700 -0.00000 202 3.3925 -0.00000 203 3.3996 -0.00000 204 3.4210 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.6566 2.00000 2 -25.4917 2.00000 3 -24.9579 2.00000 4 -24.7194 2.00000 5 -23.4083 2.00000 6 -23.0561 2.00000 7 -21.3352 2.00000 8 -21.3331 2.00000 9 -21.3019 2.00000 10 -21.3001 2.00000 11 -21.2014 2.00000 12 -21.1838 2.00000 13 -20.8062 2.00000 14 -20.6421 2.00000 15 -20.6397 2.00000 16 -20.6026 2.00000 17 -20.5995 2.00000 18 -20.5895 2.00000 19 -20.5700 2.00000 20 -20.3626 2.00000 21 -20.3394 2.00000 22 -20.0241 2.00000 23 -16.0704 2.00000 24 -11.6261 2.00000 25 -11.6170 2.00000 26 -11.0210 2.00000 27 -11.0071 2.00000 28 -10.8547 2.00000 29 -10.7441 2.00000 30 -10.6153 2.00000 31 -10.6115 2.00000 32 -10.5959 2.00000 33 -10.4667 2.00000 34 -10.3703 2.00000 35 -10.3417 2.00000 36 -10.1927 2.00000 37 -10.0971 2.00000 38 -10.0784 2.00000 39 -10.0611 2.00000 40 -9.7143 2.00000 41 -9.5642 2.00000 42 -9.5085 2.00000 43 -9.3929 2.00000 44 -9.3551 2.00000 45 -9.2640 2.00000 46 -9.1912 2.00000 47 -9.1715 2.00000 48 -9.1695 2.00000 49 -9.1118 2.00000 50 -8.7496 2.00000 51 -8.5034 2.00000 52 -8.4617 2.00000 53 -8.2426 2.00000 54 -8.2348 2.00000 55 -8.1968 2.00000 56 -8.1095 2.00000 57 -8.0892 2.00000 58 -7.8436 2.00000 59 -7.6997 2.00000 60 -7.6079 2.00000 61 -7.3373 2.00000 62 -7.3256 2.00000 63 -7.3080 2.00000 64 -7.2951 2.00000 65 -7.2362 2.00000 66 -7.2031 2.00000 67 -7.1862 2.00000 68 -7.1430 2.00000 69 -7.0010 2.00000 70 -6.6761 2.00000 71 -6.5938 2.00000 72 -6.4954 2.00000 73 -6.4533 2.00000 74 -6.4034 2.00000 75 -6.2184 2.00000 76 -6.1709 2.00000 77 -6.0784 2.00000 78 -5.9711 2.00000 79 -5.9369 2.00000 80 -5.8852 2.00000 81 -5.8304 2.00000 82 -5.7599 2.00000 83 -5.7231 2.00000 84 -5.6860 2.00000 85 -5.6570 2.00000 86 -5.5528 2.00000 87 -5.4455 2.00000 88 -5.3818 2.00000 89 -5.3026 2.00000 90 -5.2731 2.00000 91 -5.2356 2.00000 92 -5.2208 2.00000 93 -5.2072 2.00000 94 -5.1612 2.00000 95 -5.1467 2.00000 96 -5.1386 2.00000 97 -5.0351 2.00000 98 -4.9970 2.00000 99 -4.9184 2.00000 100 -4.8873 2.00000 101 -4.8555 2.00000 102 -4.7901 2.00000 103 -4.7793 2.00000 104 -4.7269 2.00000 105 -4.7178 2.00000 106 -4.6566 2.00000 107 -4.6379 2.00000 108 -4.5339 2.00000 109 -4.4266 2.00000 110 -4.4244 2.00000 111 -4.3833 2.00000 112 -4.3302 2.00000 113 -4.2852 2.00000 114 -4.2719 2.00000 115 -4.2493 2.00000 116 -4.1695 2.00000 117 -4.1408 2.00000 118 -4.0843 2.00000 119 -4.0570 2.00000 120 -3.9838 2.00000 121 -3.9664 2.00000 122 -3.8324 2.00000 123 -3.8037 2.00000 124 -3.7489 2.00000 125 -3.7299 2.00000 126 -3.6882 2.00000 127 -3.6177 2.00000 128 -3.5615 2.00000 129 -3.5170 2.00000 130 -3.4609 2.00000 131 -3.3918 2.00000 132 -3.3622 2.00000 133 -3.2305 2.00000 134 -3.1629 2.00000 135 -3.1596 2.00000 136 -3.1042 2.00000 137 -3.0581 2.00000 138 -3.0106 2.00000 139 -2.8954 2.00000 140 -2.8816 2.00000 141 -2.8538 2.00000 142 -2.7971 2.00000 143 -2.7875 2.00000 144 -2.7167 2.00000 145 -2.7046 2.00000 146 -2.6564 2.00000 147 -2.4800 2.00000 148 -2.4194 2.00000 149 -2.2893 2.00000 150 -2.1153 2.00000 151 -2.1063 2.00000 152 -2.0238 2.00000 153 -2.0014 2.00000 154 -1.9829 2.00000 155 -1.9532 2.00000 156 -1.8247 2.00000 157 -1.8122 2.00000 158 -1.7299 2.00000 159 -1.6965 2.00000 160 -1.6676 2.00000 161 -1.6485 2.00000 162 -1.5074 2.00000 163 -1.4922 2.00000 164 -0.4693 0.38477 165 0.5805 -0.00000 166 0.5866 -0.00000 167 1.0467 -0.00000 168 1.0482 -0.00000 169 1.7301 -0.00000 170 1.7626 -0.00000 171 1.7977 -0.00000 172 1.8176 -0.00000 173 1.8449 -0.00000 174 1.8578 -0.00000 175 1.9970 -0.00000 176 2.0036 -0.00000 177 2.1806 -0.00000 178 2.2050 -0.00000 179 2.3698 -0.00000 180 2.3878 -0.00000 181 2.4567 -0.00000 182 2.4757 -0.00000 183 2.5709 -0.00000 184 2.5798 -0.00000 185 2.5842 -0.00000 186 2.5994 -0.00000 187 2.6130 -0.00000 188 2.6164 -0.00000 189 2.7902 -0.00000 190 2.8092 -0.00000 191 2.8433 -0.00000 192 2.8856 -0.00000 193 3.0189 -0.00000 194 3.0551 -0.00000 195 3.5270 -0.00000 196 3.5439 -0.00000 197 3.5984 -0.00000 198 3.6331 -0.00000 199 3.6840 -0.00000 200 3.6933 -0.00000 201 3.7111 -0.00000 202 3.7348 -0.00000 203 3.7848 -0.00000 204 3.8373 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.6582 2.00000 2 -25.4904 2.00000 3 -24.9579 2.00000 4 -24.7198 2.00000 5 -23.4090 2.00000 6 -23.0559 2.00000 7 -21.4752 2.00000 8 -21.4666 2.00000 9 -21.3690 2.00000 10 -20.9611 2.00000 11 -20.9596 2.00000 12 -20.9594 2.00000 13 -20.9542 2.00000 14 -20.8118 2.00000 15 -20.8078 2.00000 16 -20.7203 2.00000 17 -20.5857 2.00000 18 -20.5713 2.00000 19 -20.4987 2.00000 20 -20.4816 2.00000 21 -20.1899 2.00000 22 -20.0230 2.00000 23 -16.0713 2.00000 24 -11.8971 2.00000 25 -11.8784 2.00000 26 -11.2776 2.00000 27 -11.2517 2.00000 28 -10.7050 2.00000 29 -10.5941 2.00000 30 -10.3997 2.00000 31 -10.2787 2.00000 32 -10.1217 2.00000 33 -10.1063 2.00000 34 -10.0746 2.00000 35 -10.0059 2.00000 36 -9.9850 2.00000 37 -9.9590 2.00000 38 -9.9219 2.00000 39 -9.8882 2.00000 40 -9.8444 2.00000 41 -9.8281 2.00000 42 -9.6009 2.00000 43 -9.5316 2.00000 44 -9.4510 2.00000 45 -9.4102 2.00000 46 -9.2125 2.00000 47 -9.1497 2.00000 48 -9.0859 2.00000 49 -9.0469 2.00000 50 -8.8101 2.00000 51 -8.6548 2.00000 52 -8.5634 2.00000 53 -8.5516 2.00000 54 -8.3517 2.00000 55 -8.2000 2.00000 56 -8.0519 2.00000 57 -8.0479 2.00000 58 -8.0382 2.00000 59 -7.7596 2.00000 60 -7.5468 2.00000 61 -7.5085 2.00000 62 -7.4789 2.00000 63 -7.3647 2.00000 64 -7.3094 2.00000 65 -7.2873 2.00000 66 -7.1894 2.00000 67 -7.0619 2.00000 68 -6.8499 2.00000 69 -6.7636 2.00000 70 -6.6912 2.00000 71 -6.6303 2.00000 72 -6.6297 2.00000 73 -6.6167 2.00000 74 -6.6082 2.00000 75 -6.5756 2.00000 76 -6.4557 2.00000 77 -6.3687 2.00000 78 -6.3245 2.00000 79 -6.2860 2.00000 80 -6.2453 2.00000 81 -6.0510 2.00000 82 -5.9582 2.00000 83 -5.9247 2.00000 84 -5.9202 2.00000 85 -5.8810 2.00000 86 -5.7035 2.00000 87 -5.6436 2.00000 88 -5.5700 2.00000 89 -5.5268 2.00000 90 -5.3288 2.00000 91 -5.2936 2.00000 92 -5.2281 2.00000 93 -5.2219 2.00000 94 -5.2027 2.00000 95 -5.1905 2.00000 96 -5.1828 2.00000 97 -5.1615 2.00000 98 -5.1299 2.00000 99 -5.0621 2.00000 100 -4.9770 2.00000 101 -4.8930 2.00000 102 -4.8723 2.00000 103 -4.6857 2.00000 104 -4.6310 2.00000 105 -4.5818 2.00000 106 -4.5694 2.00000 107 -4.5598 2.00000 108 -4.4868 2.00000 109 -4.4445 2.00000 110 -4.3542 2.00000 111 -4.3186 2.00000 112 -4.3053 2.00000 113 -4.2907 2.00000 114 -4.2217 2.00000 115 -4.2151 2.00000 116 -4.1603 2.00000 117 -4.1194 2.00000 118 -4.1064 2.00000 119 -4.0420 2.00000 120 -3.9838 2.00000 121 -3.7868 2.00000 122 -3.6262 2.00000 123 -3.5782 2.00000 124 -3.4452 2.00000 125 -3.4045 2.00000 126 -3.3826 2.00000 127 -3.3653 2.00000 128 -3.3291 2.00000 129 -3.2537 2.00000 130 -3.2180 2.00000 131 -3.2121 2.00000 132 -3.2071 2.00000 133 -3.1494 2.00000 134 -3.1184 2.00000 135 -2.9462 2.00000 136 -2.8988 2.00000 137 -2.8035 2.00000 138 -2.7564 2.00000 139 -2.7320 2.00000 140 -2.7112 2.00000 141 -2.6351 2.00000 142 -2.5714 2.00000 143 -2.5017 2.00000 144 -2.4745 2.00000 145 -2.4430 2.00000 146 -2.4068 2.00000 147 -2.2947 2.00000 148 -2.0623 2.00000 149 -2.0296 2.00000 150 -2.0042 2.00000 151 -1.9892 2.00000 152 -1.8701 2.00000 153 -1.8295 2.00000 154 -1.7808 2.00000 155 -1.7553 2.00000 156 -1.4823 2.00000 157 -1.4393 2.00000 158 -1.3907 2.00000 159 -1.3728 2.00000 160 -1.0372 2.00296 161 -1.0275 2.00365 162 -0.9121 2.02748 163 -0.8237 2.06518 164 -0.4639 0.35101 165 0.5530 -0.00000 166 0.6170 -0.00000 167 1.1602 -0.00000 168 1.1693 -0.00000 169 1.1945 -0.00000 170 1.2016 -0.00000 171 1.2420 -0.00000 172 1.2755 -0.00000 173 1.2918 -0.00000 174 1.3059 -0.00000 175 1.3301 -0.00000 176 1.3365 -0.00000 177 1.3612 -0.00000 178 1.4137 -0.00000 179 1.7045 -0.00000 180 1.7292 -0.00000 181 1.8348 -0.00000 182 1.9095 -0.00000 183 1.9557 -0.00000 184 2.0060 -0.00000 185 2.0493 -0.00000 186 2.0779 -0.00000 187 2.1702 -0.00000 188 2.2048 -0.00000 189 2.2844 -0.00000 190 2.3251 -0.00000 191 2.5338 -0.00000 192 2.6409 -0.00000 193 2.6599 -0.00000 194 2.6830 -0.00000 195 2.7480 -0.00000 196 2.7577 -0.00000 197 2.8114 -0.00000 198 2.8607 -0.00000 199 3.1096 -0.00000 200 3.1760 -0.00000 201 3.2835 -0.00000 202 3.3307 -0.00000 203 3.3763 -0.00000 204 3.3899 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.6568 2.00000 2 -25.4922 2.00000 3 -24.9579 2.00000 4 -24.7196 2.00000 5 -23.4087 2.00000 6 -23.0561 2.00000 7 -21.3227 2.00000 8 -21.3193 2.00000 9 -21.3164 2.00000 10 -21.3148 2.00000 11 -21.2017 2.00000 12 -21.1839 2.00000 13 -20.8074 2.00000 14 -20.6277 2.00000 15 -20.6260 2.00000 16 -20.6159 2.00000 17 -20.6120 2.00000 18 -20.5903 2.00000 19 -20.5684 2.00000 20 -20.3614 2.00000 21 -20.3398 2.00000 22 -20.0246 2.00000 23 -16.0704 2.00000 24 -11.3946 2.00000 25 -11.3793 2.00000 26 -11.3758 2.00000 27 -11.3657 2.00000 28 -10.8863 2.00000 29 -10.8548 2.00000 30 -10.8362 2.00000 31 -10.8023 2.00000 32 -10.4870 2.00000 33 -10.3000 2.00000 34 -10.2778 2.00000 35 -10.2303 2.00000 36 -10.0093 2.00000 37 -9.7437 2.00000 38 -9.6655 2.00000 39 -9.6441 2.00000 40 -9.6265 2.00000 41 -9.6188 2.00000 42 -9.6094 2.00000 43 -9.5895 2.00000 44 -9.3686 2.00000 45 -9.3313 2.00000 46 -9.2296 2.00000 47 -9.2173 2.00000 48 -9.1918 2.00000 49 -9.1531 2.00000 50 -9.0859 2.00000 51 -9.0561 2.00000 52 -8.7607 2.00000 53 -8.2632 2.00000 54 -8.0152 2.00000 55 -8.0012 2.00000 56 -7.9970 2.00000 57 -7.9875 2.00000 58 -7.9621 2.00000 59 -7.8382 2.00000 60 -7.7413 2.00000 61 -7.6379 2.00000 62 -7.4712 2.00000 63 -7.2755 2.00000 64 -7.2000 2.00000 65 -7.0846 2.00000 66 -6.8419 2.00000 67 -6.8183 2.00000 68 -6.7764 2.00000 69 -6.7092 2.00000 70 -6.6449 2.00000 71 -6.6280 2.00000 72 -6.5699 2.00000 73 -6.5287 2.00000 74 -6.3873 2.00000 75 -6.3371 2.00000 76 -6.2791 2.00000 77 -6.2662 2.00000 78 -6.2459 2.00000 79 -5.9820 2.00000 80 -5.9723 2.00000 81 -5.9216 2.00000 82 -5.8745 2.00000 83 -5.7857 2.00000 84 -5.7334 2.00000 85 -5.6743 2.00000 86 -5.5536 2.00000 87 -5.4978 2.00000 88 -5.3444 2.00000 89 -5.3240 2.00000 90 -5.3207 2.00000 91 -5.2918 2.00000 92 -5.2233 2.00000 93 -5.2093 2.00000 94 -5.1376 2.00000 95 -5.0407 2.00000 96 -4.9832 2.00000 97 -4.9540 2.00000 98 -4.9422 2.00000 99 -4.9195 2.00000 100 -4.8951 2.00000 101 -4.8805 2.00000 102 -4.8653 2.00000 103 -4.8174 2.00000 104 -4.7912 2.00000 105 -4.7158 2.00000 106 -4.6833 2.00000 107 -4.5669 2.00000 108 -4.5418 2.00000 109 -4.4160 2.00000 110 -4.2393 2.00000 111 -4.1877 2.00000 112 -4.1286 2.00000 113 -4.1164 2.00000 114 -4.1136 2.00000 115 -4.1032 2.00000 116 -4.0948 2.00000 117 -4.0108 2.00000 118 -3.9799 2.00000 119 -3.8890 2.00000 120 -3.8642 2.00000 121 -3.8525 2.00000 122 -3.8400 2.00000 123 -3.8008 2.00000 124 -3.7833 2.00000 125 -3.7775 2.00000 126 -3.7514 2.00000 127 -3.7359 2.00000 128 -3.6554 2.00000 129 -3.6000 2.00000 130 -3.5210 2.00000 131 -3.5128 2.00000 132 -3.4422 2.00000 133 -3.3985 2.00000 134 -3.3498 2.00000 135 -3.3134 2.00000 136 -3.2119 2.00000 137 -3.1053 2.00000 138 -3.0765 2.00000 139 -3.0443 2.00000 140 -2.9365 2.00000 141 -2.7831 2.00000 142 -2.7322 2.00000 143 -2.7114 2.00000 144 -2.7078 2.00000 145 -2.6673 2.00000 146 -2.6528 2.00000 147 -2.3877 2.00000 148 -2.3030 2.00000 149 -2.2949 2.00000 150 -2.2552 2.00000 151 -2.2290 2.00000 152 -2.2096 2.00000 153 -2.1964 2.00000 154 -2.1647 2.00000 155 -2.1261 2.00000 156 -1.7522 2.00000 157 -1.7137 2.00000 158 -1.6221 2.00000 159 -1.6154 2.00000 160 -1.5537 2.00000 161 -1.5339 2.00000 162 -1.4997 2.00000 163 -1.4761 2.00000 164 -0.4694 0.38573 165 1.3629 -0.00000 166 1.3638 -0.00000 167 1.3732 -0.00000 168 1.3831 -0.00000 169 1.4208 -0.00000 170 1.4287 -0.00000 171 1.4357 -0.00000 172 1.4515 -0.00000 173 1.5330 -0.00000 174 1.5405 -0.00000 175 1.5953 -0.00000 176 1.5979 -0.00000 177 1.9628 -0.00000 178 1.9720 -0.00000 179 1.9968 -0.00000 180 2.0094 -0.00000 181 2.3357 -0.00000 182 2.3389 -0.00000 183 2.3599 -0.00000 184 2.3696 -0.00000 185 2.8630 -0.00000 186 2.8716 -0.00000 187 2.8811 -0.00000 188 2.9108 -0.00000 189 2.9444 -0.00000 190 2.9688 -0.00000 191 3.0482 -0.00000 192 3.1482 -0.00000 193 3.3243 -0.00000 194 3.3403 -0.00000 195 3.3508 -0.00000 196 3.3759 -0.00000 197 3.5188 -0.00000 198 3.5239 -0.00000 199 3.5368 -0.00000 200 3.5692 -0.00000 201 3.9440 -0.00000 202 3.9535 -0.00000 203 4.0039 -0.00000 204 4.0315 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.166 26.744 0.002 0.001 0.000 0.003 0.002 0.000 26.744 37.324 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.292 -0.000 -0.000 8.002 -0.001 -0.000 0.001 0.002 -0.000 4.292 -0.000 -0.001 8.002 -0.000 0.000 0.000 -0.000 -0.000 4.292 -0.000 -0.000 8.002 0.003 0.004 8.002 -0.001 -0.000 14.932 -0.001 -0.000 0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000 0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932 total augmentation occupancy for first ion, spin component: 1 5.541 -2.069 -0.004 0.028 -0.006 0.005 -0.008 0.002 -2.069 0.885 -0.016 -0.031 0.003 0.001 0.007 -0.001 -0.004 -0.016 2.982 0.006 0.006 -0.667 0.003 -0.002 0.028 -0.031 0.006 2.896 0.006 0.003 -0.649 -0.002 -0.006 0.003 0.006 0.006 2.881 -0.002 -0.002 -0.639 0.005 0.001 -0.667 0.003 -0.002 0.158 -0.002 0.001 -0.008 0.007 0.003 -0.649 -0.002 -0.002 0.153 0.000 0.002 -0.001 -0.002 -0.002 -0.639 0.001 0.000 0.151 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 29434.65971-34995.01762 28960.60087 166.45072 -60.47550 3.24313 Hartree 33880.74034-28700.96431 32922.25094 92.60776 -35.27546 20.67521 E(xc) -1328.57052 -1329.41038 -1327.42356 0.30228 -0.16066 -0.08939 Local -67583.05577 59437.36075-66102.67745 -256.67292 83.80050 -34.16139 n-local 897.15467 902.60533 909.40322 1.06094 -1.05643 0.70081 augment -22.58942 -20.39622 -24.69883 -0.49041 1.20493 1.83782 Kinetic 4577.87079 4543.40538 4496.07805 -5.25459 14.09847 6.71688 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.7664585 -17.8604191 -21.9101073 -1.9962232 2.1358599 -1.0769256 in kB 0.5838553 -13.6053028 -16.6901819 -1.5206374 1.6270066 -0.8203558 external PRESSURE = -9.9038765 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.301E+00 0.144E+03 0.301E+01 0.272E+00 -.144E+03 -.340E+01 0.330E-01 0.574E+00 0.388E+00 -.235E-05 -.298E-03 0.687E-05 0.381E-01 0.857E+02 -.228E+01 -.647E-01 -.860E+02 0.194E+01 0.361E-01 0.240E+00 0.349E+00 -.614E-05 -.332E-04 -.313E-04 -.228E+00 0.145E+03 -.219E+01 0.195E+00 -.145E+03 0.264E+01 0.364E-01 0.455E+00 -.440E+00 -.265E-06 -.291E-03 0.483E-04 0.361E+00 0.905E+02 -.766E+00 -.404E+00 -.901E+02 0.686E+00 0.353E-01 -.368E+00 0.689E-01 0.436E-05 -.615E-04 0.371E-04 0.741E+01 -.375E+02 0.576E+02 -.641E+01 0.375E+02 -.595E+02 -.100E+01 0.277E+00 0.207E+01 -.606E-04 0.856E-03 0.191E-03 0.127E+02 -.377E+02 -.311E+02 -.129E+02 0.365E+02 0.329E+02 0.158E+00 0.123E+01 -.187E+01 0.295E-04 0.577E-03 0.290E-03 0.423E+00 0.309E+02 0.332E+00 -.370E+00 -.301E+02 -.105E+01 -.623E-01 -.822E+00 0.748E+00 -.153E-04 0.615E-04 0.112E-03 -.285E+01 0.212E+03 0.514E+02 0.285E+01 -.211E+03 -.530E+02 0.173E-02 -.108E+01 0.157E+01 -.133E-04 -.291E-03 -.576E-04 0.188E+01 0.313E+02 -.345E+00 -.180E+01 -.307E+02 0.991E+00 -.806E-01 -.677E+00 -.676E+00 0.385E-05 0.161E-03 0.202E-03 -.280E+01 0.214E+03 -.500E+02 0.281E+01 -.212E+03 0.515E+02 -.535E-02 -.129E+01 -.154E+01 -.547E-05 -.403E-03 -.201E-03 -.266E+02 -.332E+03 0.367E+02 0.247E+02 0.330E+03 -.345E+02 0.208E+01 0.181E+01 -.259E+01 0.151E-02 0.221E-02 0.145E-02 -.389E+00 0.144E+03 0.290E+01 0.361E+00 -.144E+03 -.317E+01 0.305E-01 0.193E+00 0.273E+00 -.805E-05 -.196E-03 -.731E-04 -.461E+00 0.899E+02 0.102E+01 0.381E+00 -.894E+02 -.949E+00 0.833E-01 -.422E+00 -.489E-01 -.862E-05 -.161E-03 0.748E-05 -.165E+00 0.142E+03 -.411E+01 0.143E+00 -.142E+03 0.428E+01 0.238E-01 0.429E+00 -.155E+00 0.313E-05 -.207E-03 0.179E-04 0.194E+00 0.836E+02 0.220E+01 -.200E+00 -.840E+02 -.179E+01 0.432E-03 0.336E+00 -.411E+00 -.268E-06 -.130E-03 -.239E-04 -.118E+01 -.376E+02 0.338E+02 0.145E+01 0.363E+02 -.355E+02 -.442E+00 0.140E+01 0.180E+01 -.564E-04 0.550E-03 0.793E-04 0.764E+01 -.243E+02 -.275E+02 -.798E+01 0.230E+02 0.306E+02 0.422E+00 0.373E+01 -.402E+01 0.510E-04 0.713E-03 -.500E-03 0.780E+00 0.278E+02 0.169E+01 -.657E+00 -.271E+02 -.203E+01 -.133E+00 -.694E+00 0.364E+00 -.147E-04 0.361E-03 -.133E-03 -.283E+01 0.215E+03 0.505E+02 0.284E+01 -.213E+03 -.521E+02 -.543E-02 -.135E+01 0.156E+01 -.124E-04 -.385E-03 0.208E-03 0.153E+01 0.253E+02 -.177E+01 -.164E+01 -.248E+02 0.213E+01 0.915E-01 -.723E+00 -.453E+00 0.136E-04 0.285E-03 -.181E-03 -.284E+01 0.213E+03 -.521E+02 0.284E+01 -.211E+03 0.537E+02 0.338E-02 -.109E+01 -.166E+01 -.956E-05 -.301E-03 0.202E-04 -.109E+00 0.144E+03 0.298E+01 0.109E+00 -.145E+03 -.339E+01 0.391E-02 0.543E+00 0.407E+00 0.158E-05 -.299E-03 0.797E-05 0.108E+00 0.874E+02 -.187E+01 -.524E-01 -.877E+02 0.154E+01 -.679E-01 0.280E+00 0.334E+00 0.668E-05 -.315E-04 -.258E-04 -.307E+00 0.144E+03 -.239E+01 0.282E+00 -.144E+03 0.278E+01 0.288E-01 0.501E+00 -.375E+00 -.146E-05 -.291E-03 0.510E-04 -.424E+00 0.904E+02 -.147E+00 0.449E+00 -.898E+02 0.136E+00 -.206E-01 -.526E+00 0.255E-01 -.551E-05 -.606E-04 0.426E-04 -.849E+01 -.572E+01 0.526E+02 0.859E+01 0.465E+01 -.554E+02 -.487E-01 0.154E+01 0.312E+01 0.876E-04 0.791E-03 0.102E-03 -.772E+01 -.511E+02 -.390E+02 0.764E+01 0.498E+02 0.407E+02 0.102E+00 0.123E+01 -.187E+01 -.591E-04 0.704E-03 0.339E-03 -.403E+00 0.334E+02 0.230E+00 0.306E+00 -.324E+02 -.111E+01 0.100E+00 -.976E+00 0.898E+00 0.191E-04 0.799E-04 0.114E-03 -.281E+01 0.213E+03 0.513E+02 0.279E+01 -.211E+03 -.529E+02 0.226E-01 -.110E+01 0.158E+01 0.828E-06 -.264E-03 -.756E-04 -.107E+01 0.279E+02 -.288E+01 0.119E+01 -.275E+02 0.338E+01 -.104E+00 -.454E+00 -.576E+00 -.897E-05 0.196E-03 0.196E-03 -.276E+01 0.213E+03 -.501E+02 0.276E+01 -.212E+03 0.516E+02 -.206E-02 -.125E+01 -.155E+01 -.927E-05 -.397E-03 -.192E-03 -.132E+00 0.144E+03 0.288E+01 0.112E+00 -.145E+03 -.314E+01 0.240E-01 0.226E+00 0.253E+00 0.799E-05 -.193E-03 -.780E-04 0.310E+00 0.900E+02 0.106E+01 -.245E+00 -.896E+02 -.978E+00 -.692E-01 -.365E+00 -.602E-01 0.829E-05 -.161E-03 0.699E-05 -.264E+00 0.143E+03 -.371E+01 0.253E+00 -.143E+03 0.393E+01 0.143E-01 0.363E+00 -.204E+00 -.396E-05 -.205E-03 0.210E-04 -.157E+00 0.848E+02 0.240E+01 0.195E+00 -.852E+02 -.192E+01 -.378E-01 0.393E+00 -.500E+00 0.877E-06 -.125E-03 -.276E-04 0.860E+01 -.320E+02 0.332E+02 -.881E+01 0.307E+02 -.347E+02 0.247E+00 0.144E+01 0.157E+01 0.497E-04 0.598E-03 0.389E-04 -.716E+01 -.327E+01 -.446E+02 0.721E+01 0.201E+01 0.480E+02 -.836E-01 0.131E+01 -.326E+01 -.662E-04 0.695E-03 -.393E-03 -.884E-01 0.329E+02 0.220E-01 0.104E+00 -.324E+02 -.249E+00 -.950E-02 -.453E+00 0.286E+00 0.152E-04 0.369E-03 -.140E-03 -.283E+01 0.215E+03 0.505E+02 0.283E+01 -.213E+03 -.520E+02 -.308E-02 -.136E+01 0.155E+01 -.102E-06 -.381E-03 0.203E-03 -.204E+01 0.290E+02 -.105E+01 0.200E+01 -.286E+02 0.114E+01 0.544E-01 -.415E+00 -.689E-01 -.128E-04 0.281E-03 -.172E-03 -.283E+01 0.213E+03 -.520E+02 0.283E+01 -.212E+03 0.536E+02 0.268E-02 -.110E+01 -.161E+01 -.644E-05 -.276E-03 0.354E-04 0.760E+01 -.351E+03 -.371E+02 -.843E+01 0.350E+03 0.368E+02 0.654E+00 0.147E+01 -.125E-01 -.120E-02 0.204E-02 -.189E-02 -.183E+02 -.169E+03 0.170E+02 0.176E+02 0.161E+03 0.242E+01 0.119E+01 0.812E+01 -.200E+02 0.539E-03 0.308E-02 0.533E-03 0.303E+01 -.442E+03 -.363E+01 0.190E+02 0.463E+03 0.100E+02 -.221E+02 -.209E+02 -.637E+01 0.448E-04 0.980E-03 0.473E-03 0.258E+02 0.627E+03 0.502E+02 -.494E+02 -.648E+03 -.566E+02 0.236E+02 0.210E+02 0.640E+01 -.632E-04 0.305E-04 -.270E-03 0.262E+02 0.627E+03 -.499E+02 -.500E+02 -.648E+03 0.564E+02 0.238E+02 0.209E+02 -.653E+01 -.104E-03 -.643E-03 -.168E-03 -.549E+01 -.430E+03 0.881E+01 0.275E+02 0.451E+03 -.155E+02 -.220E+02 -.210E+02 0.666E+01 -.130E-04 0.131E-02 0.249E-03 -.446E+01 -.356E+03 -.122E+03 0.252E+02 0.356E+03 0.140E+03 -.195E+02 -.277E+01 -.160E+02 0.328E-03 0.208E-02 -.122E-02 0.263E+02 0.627E+03 0.506E+02 -.502E+02 -.648E+03 -.570E+02 0.239E+02 0.208E+02 0.640E+01 -.950E-04 -.629E-03 0.261E-03 0.260E+02 0.621E+03 -.504E+02 -.497E+02 -.641E+03 0.562E+02 0.237E+02 0.203E+02 -.585E+01 -.102E-03 0.389E-04 0.173E-03 0.415E+02 -.296E+03 0.453E+02 -.680E+02 0.294E+03 -.234E+02 0.264E+02 0.212E+01 -.221E+02 -.241E-03 0.208E-02 0.107E-03 -.464E+02 -.444E+03 -.230E+02 0.684E+02 0.464E+03 0.279E+02 -.222E+02 -.202E+02 -.474E+01 -.224E-03 0.124E-02 0.585E-03 0.259E+02 0.625E+03 0.501E+02 -.495E+02 -.646E+03 -.564E+02 0.236E+02 0.209E+02 0.630E+01 -.884E-04 0.370E-04 -.259E-03 0.261E+02 0.626E+03 -.498E+02 -.499E+02 -.647E+03 0.563E+02 0.238E+02 0.208E+02 -.649E+01 -.948E-04 -.642E-03 -.169E-03 -.413E+02 -.451E+03 0.690E+01 0.632E+02 0.472E+03 -.139E+02 -.219E+02 -.214E+02 0.692E+01 -.300E-03 0.101E-02 0.289E-03 -.457E+01 -.197E+03 -.180E+02 0.176E+01 0.190E+03 0.324E+00 0.285E+01 0.699E+01 0.178E+02 -.626E-03 0.335E-02 -.136E-02 0.261E+02 0.627E+03 0.508E+02 -.499E+02 -.648E+03 -.572E+02 0.238E+02 0.208E+02 0.642E+01 -.109E-03 -.604E-03 0.265E-03 0.261E+02 0.623E+03 -.506E+02 -.498E+02 -.643E+03 0.565E+02 0.237E+02 0.205E+02 -.595E+01 -.791E-04 0.764E-04 0.171E-03 0.401E+02 -.862E+02 0.307E+02 -.451E+02 0.871E+02 -.351E+02 0.503E+01 -.950E+00 0.442E+01 -.564E-04 0.167E-03 0.309E-04 -.412E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.810E+00 -.467E+01 -.411E-04 0.389E-04 -.441E-04 -.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.861E+00 0.470E+01 -.417E-04 -.877E-04 0.248E-04 0.405E+02 -.843E+02 -.284E+02 -.455E+02 0.853E+02 0.327E+02 0.502E+01 -.993E+00 -.437E+01 -.819E-05 0.199E-03 0.909E-04 0.329E+02 -.121E+03 0.188E+02 -.375E+02 0.128E+03 -.258E+02 0.345E+01 -.657E+01 0.579E+01 0.652E-04 0.392E-03 -.250E-03 -.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.861E+00 -.470E+01 -.300E-04 -.852E-04 0.582E-05 -.412E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.880E+00 0.464E+01 -.625E-04 0.379E-04 0.508E-04 -.325E+02 -.117E+03 0.233E+02 0.378E+02 0.123E+03 -.236E+02 -.536E+01 -.596E+01 0.139E+00 0.312E-04 0.357E-03 0.529E-04 0.366E+02 -.827E+02 0.285E+02 -.416E+02 0.836E+02 -.327E+02 0.504E+01 -.903E+00 0.428E+01 -.676E-04 0.216E-03 0.394E-04 -.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.823E+00 -.469E+01 -.240E-04 0.342E-04 -.345E-04 -.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.868E+00 0.470E+01 -.360E-04 -.878E-04 0.181E-04 0.338E+02 -.838E+02 -.329E+02 -.387E+02 0.847E+02 0.372E+02 0.493E+01 -.897E+00 -.441E+01 -.450E-04 0.184E-03 0.702E-04 -.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.852E+00 -.470E+01 -.243E-04 -.893E-04 0.791E-05 -.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.837E+00 0.465E+01 -.412E-04 0.384E-04 0.294E-04 0.434E+01 -.457E+02 -.533E+00 -.354E+01 0.317E+02 -.159E+01 -.683E+00 0.101E+02 0.160E+01 0.176E-03 -.396E-03 -.248E-03 0.397E+02 -.498E+03 -.876E+02 -.478E+02 0.511E+03 0.947E+02 0.835E+01 -.128E+02 -.783E+01 0.151E-02 0.112E-02 -.204E-02 -.216E+03 -.783E+03 -.769E+02 0.261E+03 0.799E+03 0.690E+02 -.451E+02 -.155E+02 0.793E+01 -.195E-02 0.114E-02 -.192E-02 0.653E+02 -.775E+03 0.364E+03 -.684E+02 0.794E+03 -.408E+03 0.300E+01 -.195E+02 0.437E+02 0.187E-02 0.110E-02 0.300E-02 0.529E+02 -.793E+03 -.334E+03 -.667E+02 0.810E+03 0.378E+03 0.137E+02 -.172E+02 -.440E+02 -.841E-03 0.867E-03 -.276E-02 0.202E+03 -.748E+03 0.419E+00 -.241E+03 0.759E+03 0.128E+02 0.373E+02 -.108E+02 -.130E+02 0.190E-02 0.153E-02 0.525E-03 0.441E+02 -.887E+03 -.751E+02 -.480E+02 0.946E+03 0.839E+02 0.363E+01 -.541E+02 -.796E+01 0.664E-03 -.290E-02 -.124E-02 -.215E+03 -.835E+03 0.269E+03 0.226E+03 0.846E+03 -.282E+03 -.106E+02 -.118E+02 0.129E+02 -.254E-02 -.181E-02 0.514E-02 ----------------------------------------------------------------------------------------------- -.100E+03 0.407E+02 0.430E+02 -.199E-12 0.568E-12 0.284E-12 0.100E+03 -.407E+02 -.429E+02 -.592E-03 0.208E-01 -.151E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50537 7.78911 0.68146 0.003577 0.002018 -0.006378 6.50960 9.75720 4.81618 0.008903 -0.014659 0.007527 0.75719 7.78384 2.08624 0.002806 -0.005554 0.008146 0.75899 9.70989 3.44344 -0.008176 0.002008 -0.012221 6.57707 13.72042 4.73278 -0.008200 0.239114 0.227619 0.78829 13.61168 3.31975 -0.000413 0.016896 -0.056969 6.49457 11.62108 0.71847 -0.009903 -0.010443 0.025905 6.47738 5.81633 4.79023 0.003713 0.004896 0.009838 0.76069 11.61111 2.08247 -0.001373 0.005767 -0.031021 0.72889 5.79743 3.40292 0.001291 0.003856 -0.010087 2.55918 16.64263 5.66578 0.256824 0.085907 -0.402027 6.50844 7.80002 6.12227 0.002245 -0.005770 -0.008131 6.50815 9.73036 10.17582 0.002347 0.016189 0.021851 0.75918 7.82260 7.52215 0.001350 -0.007283 0.005869 0.76711 9.80840 8.80800 -0.005819 -0.035871 -0.005718 6.52353 13.60354 10.28654 -0.172777 0.085111 0.071127 0.77067 13.64587 8.95138 0.073415 2.456403 -0.891791 6.52073 11.75586 6.08302 -0.010160 -0.005830 0.026739 6.47757 5.79686 10.21397 0.002504 0.006120 0.005903 0.76841 11.78911 7.48814 -0.022325 -0.183858 -0.100266 0.73110 5.82407 8.83306 0.003399 0.006131 -0.009841 2.67383 7.78934 0.68271 0.003287 -0.002242 -0.004232 2.67954 9.74348 4.80782 -0.013220 0.001132 0.006876 4.59006 7.79294 2.08545 0.002613 0.001556 0.013722 4.59739 9.72066 3.44445 0.004327 -0.008296 0.012748 2.69433 13.64424 4.69016 0.045484 0.467956 0.240516 4.64730 13.68688 3.37571 0.016744 -0.040283 -0.141181 2.70116 11.61582 0.73644 0.002969 0.014202 0.019893 2.64443 5.80867 4.78864 0.003053 0.009997 0.009597 4.60631 11.65923 2.14228 0.013662 -0.057052 -0.075958 4.56123 5.80499 3.40388 0.002872 0.008459 -0.011573 2.67135 7.79139 6.12143 0.003797 0.001038 -0.013311 2.68549 9.73241 10.18116 -0.004215 0.013617 0.025000 4.58947 7.80758 7.51296 0.002334 0.000765 0.011840 4.59617 9.78402 8.80225 -0.000396 0.004890 -0.019245 2.69342 13.59583 10.30841 0.038451 0.119101 0.025506 4.59425 13.68285 8.91492 -0.040023 0.056899 0.051337 2.68757 11.72834 6.09164 0.005400 0.034782 0.057135 2.64648 5.79716 10.21560 0.002693 0.004257 0.006074 4.60446 11.76678 7.48822 0.012572 0.018735 0.016101 4.56155 5.81591 8.83173 0.003298 0.003028 -0.009442 4.62372 16.71258 8.06751 -0.182771 0.155064 -0.388789 2.62343 14.99738 5.68841 0.491660 0.139435 -0.590073 0.86339 14.93456 2.27882 -0.057576 -0.006227 0.019453 2.56143 4.50664 5.86025 0.002499 -0.001017 -0.004572 0.64383 4.48783 2.34054 -0.000913 -0.008386 0.001528 2.78109 14.92599 0.50483 -0.006166 -0.108683 -0.056381 0.89621 15.25414 8.32389 1.304096 -3.193066 2.396528 2.56104 4.49186 0.44525 -0.002680 -0.011365 -0.003338 0.64681 4.54030 7.74035 -0.003048 -0.009802 0.001466 6.59851 15.02448 5.77423 -0.045320 -0.171146 -0.194504 4.72039 14.95853 2.27163 -0.123990 0.004446 0.131503 6.39163 4.51670 5.86455 0.000935 -0.006244 -0.005410 4.47826 4.49682 2.33954 0.000165 -0.003566 0.003320 6.60810 14.94066 0.47614 0.018664 -0.084430 -0.056968 4.54195 15.10004 8.04133 0.030751 -0.429819 0.189117 6.39326 4.49191 0.44399 -0.001302 -0.009513 -0.002934 4.47662 4.52839 7.74359 -0.000001 -0.013018 0.001192 0.09604 15.04061 1.62558 0.031791 -0.033117 0.023368 7.15195 4.43381 6.51685 0.001961 0.008900 -0.002067 1.40252 4.39855 1.68884 0.001893 0.007619 -0.000019 2.01172 15.03799 1.15495 0.036532 -0.017676 -0.061113 0.53205 15.88560 7.73558 -1.148416 0.851809 -1.208704 7.15156 4.40253 1.09639 0.002719 0.005484 -0.001607 1.40894 4.44718 7.09153 0.003310 0.006271 -0.001726 7.27262 15.73684 5.73348 -0.131549 -0.132115 -0.160502 3.93926 15.05913 1.62967 0.047379 -0.055054 0.064539 3.32045 4.42228 6.51346 0.004399 0.009402 -0.002807 5.23667 4.40651 1.68749 0.001898 0.008344 0.000419 5.84659 15.03945 1.13897 0.021907 -0.017749 -0.050134 3.32002 4.40369 1.09678 0.001666 0.007307 0.000759 5.23791 4.44126 7.09274 0.003086 0.004686 -0.000919 3.38904 18.99167 7.03284 0.122739 -3.904507 -0.526308 3.53028 17.39510 6.88910 0.247396 -0.632379 -0.770089 6.11665 17.17336 7.80907 0.185702 0.172899 -0.048953 2.43230 17.22524 4.17064 -0.085368 -0.590623 0.348379 4.18824 17.24224 9.50081 -0.031421 0.053006 0.024592 1.05647 16.86916 6.18365 -0.971022 0.424026 0.233517 3.32846 19.87035 7.16987 -0.361300 4.866546 0.813631 4.34274 18.00925 5.39169 0.360768 -0.599428 0.787129 ----------------------------------------------------------------------------------- total drift: 0.046613 0.016712 0.105050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3328465650 eV energy without entropy= -444.3096562912 energy(sigma->0) = -444.32511647 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.706 2 0.723 0.928 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.919 0.159 1.782 6 0.708 0.932 0.152 1.792 7 0.725 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.620 0.921 0.464 2.006 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.705 15 0.723 0.919 0.060 1.703 16 0.710 0.928 0.150 1.788 17 0.703 0.884 0.142 1.729 18 0.725 0.922 0.056 1.703 19 0.706 0.918 0.149 1.773 20 0.725 0.922 0.056 1.704 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.928 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.719 26 0.706 0.911 0.153 1.770 27 0.709 0.921 0.150 1.779 28 0.725 0.940 0.059 1.725 29 0.706 0.915 0.148 1.769 30 0.726 0.935 0.058 1.720 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.709 0.926 0.150 1.785 37 0.704 0.909 0.158 1.770 38 0.724 0.925 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.627 0.960 0.496 2.083 43 1.240 2.949 0.005 4.195 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.933 0.009 4.189 48 1.230 2.961 0.008 4.199 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.243 2.938 0.009 4.191 52 1.246 2.934 0.009 4.189 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.931 0.009 4.188 56 1.238 2.971 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 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 0.142 63 0.158 0.007 0.001 0.165 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.135 0.006 0.000 0.141 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 0.161 0.011 0.001 0.173 74 1.022 2.017 0.009 3.048 75 1.474 3.754 0.006 5.234 76 1.476 3.742 0.006 5.223 77 1.475 3.747 0.006 5.229 78 1.471 3.770 0.005 5.246 79 1.470 3.792 0.010 5.272 80 1.499 3.596 0.003 5.097 -------------------------------------------------- tot 61.85 110.33 4.96 177.14 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): 809.567 User time (sec): 807.879 System time (sec): 1.688 Elapsed time (sec): 809.787 Maximum memory used (kb): 1593380. Average memory used (kb): N/A Minor page faults: 175500 Major page faults: 0 Voluntary context switches: 9096