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 08:41:48 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 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.860 0.543 0.439- 51 1.64 6 2.37 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.347 0.655 0.520- 76 1.58 43 1.68 74 1.72 78 1.72 80 1.73 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.57 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 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 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.350 0.540 0.436- 43 1.64 6 2.36 38 2.37 27 2.37 27 0.606 0.543 0.314- 52 1.68 26 2.37 5 2.37 30 2.40 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.594 0.662 0.741- 75 1.59 77 1.59 56 1.65 74 1.68 43 0.323 0.590 0.530- 26 1.64 11 1.68 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.01 36 1.67 48 0.110 0.602 0.777- 63 0.97 17 1.57 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.871 0.592 0.538- 66 0.98 5 1.64 52 0.618 0.591 0.208- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.743- 37 1.63 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.097 0.627 0.710- 48 0.97 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.953 0.621 0.535- 51 0.98 67 0.515 0.596 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.749 0.646- 79 1.08 74 0.457 0.687 0.636- 42 1.68 11 1.72 75 0.792 0.680 0.722- 42 1.59 76 0.288 0.682 0.395- 11 1.58 77 0.542 0.680 0.877- 42 1.59 78 0.142 0.664 0.581- 11 1.72 79 0.435 0.791 0.663- 73 1.08 80 0.549 0.676 0.467- 11 1.73 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) 0.849374410 0.307924880 0.062385530 0.850050870 0.385352720 0.444253490 0.099292460 0.307633280 0.192412570 0.099596580 0.383569130 0.317658240 0.859793750 0.542907430 0.439303610 0.103014460 0.537662440 0.304868910 0.846987890 0.459113850 0.066602610 0.845763560 0.230008010 0.442227430 0.099233090 0.458621160 0.191979110 0.095522130 0.229227670 0.313683790 0.346956250 0.655325950 0.519593920 0.850040630 0.308271830 0.565025660 0.849429870 0.384659230 0.938911010 0.099636950 0.309518720 0.694736580 0.100602590 0.388154730 0.813089690 0.852630680 0.537622300 0.950585880 0.103756640 0.542898750 0.820513870 0.851420960 0.464439640 0.560365720 0.845737880 0.229245160 0.942512760 0.101174030 0.466383010 0.690560150 0.095926320 0.230439630 0.814943050 0.349453990 0.307957350 0.062541930 0.350192730 0.384650580 0.443495080 0.599508190 0.308159380 0.192437620 0.600533870 0.384210830 0.317798060 0.349716710 0.539744860 0.435658170 0.606103720 0.542797570 0.313554900 0.353999170 0.458860450 0.068808760 0.345355900 0.229629730 0.442116150 0.601999130 0.461619890 0.199997220 0.595599510 0.229718930 0.313903420 0.348913050 0.307799420 0.564790730 0.351338960 0.384794700 0.939523570 0.599342820 0.308678490 0.693480970 0.600285690 0.386790420 0.811927190 0.353742750 0.537146440 0.953265990 0.600564500 0.541395400 0.819095650 0.351210360 0.463093890 0.560780310 0.345905000 0.229280880 0.942690890 0.601344420 0.464945790 0.690564030 0.595750090 0.230000320 0.814679660 0.594149410 0.662195520 0.741317260 0.322793520 0.589569970 0.529934700 0.113010550 0.589672840 0.208761150 0.334669040 0.178056920 0.540360980 0.084413570 0.177474670 0.215963590 0.363297810 0.589578930 0.046683300 0.109647860 0.602111940 0.777169420 0.334714210 0.177768900 0.041046280 0.084908600 0.179871980 0.713960560 0.870967680 0.591598480 0.538098340 0.617806280 0.590961360 0.207905480 0.834423740 0.178572530 0.540838580 0.584853770 0.178052210 0.215905070 0.862002360 0.590203530 0.043704590 0.595079480 0.596932580 0.742719350 0.834721810 0.177742120 0.040887790 0.584598900 0.179197470 0.714361580 0.013009360 0.594305090 0.148984800 0.933584630 0.175296850 0.601037280 0.183374030 0.173932880 0.155819430 0.263188530 0.594113110 0.107026740 0.097452900 0.627001680 0.709711530 0.933667540 0.174131790 0.101052320 0.184365850 0.176056380 0.654133330 0.952666520 0.621478430 0.534997580 0.515168330 0.595523790 0.150372680 0.433620900 0.174724370 0.600670370 0.683831560 0.174429480 0.155783800 0.763153280 0.594202360 0.105637510 0.433723770 0.174255130 0.101178160 0.683900130 0.175690820 0.654303360 0.443489000 0.749105560 0.645818080 0.456591140 0.687345500 0.635525140 0.791666890 0.679853220 0.721877930 0.288426270 0.682284540 0.394644110 0.542403510 0.680292680 0.877376530 0.141899530 0.663741800 0.581165030 0.435305970 0.791059120 0.662876840 0.548691880 0.675792970 0.467316890 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) 0.84937441 0.30792488 0.06238553 0.85005087 0.38535272 0.44425349 0.09929246 0.30763328 0.19241257 0.09959658 0.38356913 0.31765824 0.85979375 0.54290743 0.43930361 0.10301446 0.53766244 0.30486891 0.84698789 0.45911385 0.06660261 0.84576356 0.23000801 0.44222743 0.09923309 0.45862116 0.19197911 0.09552213 0.22922767 0.31368379 0.34695625 0.65532595 0.51959392 0.85004063 0.30827183 0.56502566 0.84942987 0.38465923 0.93891101 0.09963695 0.30951872 0.69473658 0.10060259 0.38815473 0.81308969 0.85263068 0.53762230 0.95058588 0.10375664 0.54289875 0.82051387 0.85142096 0.46443964 0.56036572 0.84573788 0.22924516 0.94251276 0.10117403 0.46638301 0.69056015 0.09592632 0.23043963 0.81494305 0.34945399 0.30795735 0.06254193 0.35019273 0.38465058 0.44349508 0.59950819 0.30815938 0.19243762 0.60053387 0.38421083 0.31779806 0.34971671 0.53974486 0.43565817 0.60610372 0.54279757 0.31355490 0.35399917 0.45886045 0.06880876 0.34535590 0.22962973 0.44211615 0.60199913 0.46161989 0.19999722 0.59559951 0.22971893 0.31390342 0.34891305 0.30779942 0.56479073 0.35133896 0.38479470 0.93952357 0.59934282 0.30867849 0.69348097 0.60028569 0.38679042 0.81192719 0.35374275 0.53714644 0.95326599 0.60056450 0.54139540 0.81909565 0.35121036 0.46309389 0.56078031 0.34590500 0.22928088 0.94269089 0.60134442 0.46494579 0.69056403 0.59575009 0.23000032 0.81467966 0.59414941 0.66219552 0.74131726 0.32279352 0.58956997 0.52993470 0.11301055 0.58967284 0.20876115 0.33466904 0.17805692 0.54036098 0.08441357 0.17747467 0.21596359 0.36329781 0.58957893 0.04668330 0.10964786 0.60211194 0.77716942 0.33471421 0.17776890 0.04104628 0.08490860 0.17987198 0.71396056 0.87096768 0.59159848 0.53809834 0.61780628 0.59096136 0.20790548 0.83442374 0.17857253 0.54083858 0.58485377 0.17805221 0.21590507 0.86200236 0.59020353 0.04370459 0.59507948 0.59693258 0.74271935 0.83472181 0.17774212 0.04088779 0.58459890 0.17919747 0.71436158 0.01300936 0.59430509 0.14898480 0.93358463 0.17529685 0.60103728 0.18337403 0.17393288 0.15581943 0.26318853 0.59411311 0.10702674 0.09745290 0.62700168 0.70971153 0.93366754 0.17413179 0.10105232 0.18436585 0.17605638 0.65413333 0.95266652 0.62147843 0.53499758 0.51516833 0.59552379 0.15037268 0.43362090 0.17472437 0.60067037 0.68383156 0.17442948 0.15578380 0.76315328 0.59420236 0.10563751 0.43372377 0.17425513 0.10117816 0.68390013 0.17569082 0.65430336 0.44348900 0.74910556 0.64581808 0.45659114 0.68734550 0.63552514 0.79166689 0.67985322 0.72187793 0.28842627 0.68228454 0.39464411 0.54240351 0.68029268 0.87737653 0.14189953 0.66374180 0.58116503 0.43530597 0.79105912 0.66287684 0.54869188 0.67579297 0.46731689 position of ions in cartesian coordinates (Angst): 6.50884104 7.79856710 0.67608821 6.51402482 9.75952006 4.81449058 0.76088805 7.79118198 2.08522505 0.76321855 9.71434850 3.44254494 6.58868549 13.74978215 4.76084744 0.78941011 13.61694649 3.30394364 6.49055290 11.62760919 0.72178980 6.48117074 5.82522886 4.79253364 0.76043309 11.61513122 2.08052753 0.73199563 5.80546582 3.39947279 2.65876044 16.59691607 5.63097441 6.51394635 7.80735402 6.12332998 6.50926604 9.74195659 10.17522273 0.76352791 7.83893301 7.52904095 0.77092771 9.83048432 8.81166437 6.53379416 13.61592989 10.30174633 0.79509751 13.74956232 8.89212214 6.52452396 11.76249121 6.07282900 6.48097395 5.80590877 10.21425583 0.77530671 11.81170939 7.48377989 0.73509298 5.83616016 8.83174972 2.67790087 7.79938944 0.67778316 2.68356191 9.74173752 4.80627149 4.59409121 7.80450609 2.08549652 4.60195110 9.73060032 3.44406020 2.67991412 13.66968627 4.72134086 4.64463342 13.74699982 3.39807598 2.71273104 11.62119153 0.74569842 2.64649680 5.81564847 4.79132767 4.61317953 11.69107766 2.16742187 4.56413861 5.81790756 3.40185298 2.67375559 7.79538967 6.12078399 2.69234558 9.74538753 10.18186120 4.59282396 7.81765317 7.51543358 4.60004927 9.79593154 8.79906606 2.71076607 13.60387817 10.33079138 4.60218582 13.71148818 8.87675252 2.69136011 11.72840848 6.07732202 2.65070461 5.80681342 10.21618627 4.60816242 11.77531007 7.48382194 4.56529251 5.82503410 8.82889529 4.55302634 16.77089618 8.03384789 2.47359902 14.93156697 5.74304013 0.86601115 14.93417228 2.26239886 2.56460232 4.50950517 5.85603243 0.64686963 4.49475899 2.34045358 2.78398745 14.93179390 0.50591906 0.84024252 15.24920741 8.42238707 2.56494846 4.50221072 0.44482921 0.65066309 4.55547374 7.73737622 6.67431243 14.98294142 5.83151162 4.73431130 14.96680560 2.25312574 6.39427256 4.52256361 5.86120831 4.48179292 4.50938588 2.33981938 6.60561028 14.94761264 0.47363801 4.56015356 15.11803391 8.04904270 6.39655670 4.50153248 0.44311161 4.47983983 4.53839096 7.74172218 0.09969203 15.05148957 1.61458701 7.15415238 4.43960308 6.51359727 1.40521353 4.40505891 1.68865568 2.01684002 15.04662745 1.15987661 0.74679132 15.87956995 7.69132838 7.15478773 4.41009654 1.09513027 1.41281395 4.45883909 7.08901297 7.30037881 15.73968701 5.79790787 3.94778643 15.08235461 1.62962783 3.32288032 4.42510434 6.50962097 5.24026963 4.41763590 1.68826954 5.84811990 15.04888781 1.14482116 3.32366862 4.41322027 1.09649403 5.24079509 4.44958085 7.09085563 3.39850056 18.97199723 6.99889845 3.49890356 17.40784960 6.88735118 6.06662254 17.21809862 7.82317882 2.21023935 17.27967472 4.27686083 4.15649234 17.22922847 9.50835757 1.08739029 16.81005758 6.29823653 3.33579318 20.03452148 7.18376866 4.20468075 17.11526792 5.06443464 -------------------------------------------------------------------------------------------------------- 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 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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 2359 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2100809E+04 (-0.1161370E+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 = 24009.65532114 -Hartree energ DENC = -38179.75537641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58371114 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00227849 eigenvalues EBANDS = -539.75999696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.80873330 eV energy without entropy = 2100.81101179 energy(sigma->0) = 2100.80949280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2239751E+04 (-0.2150967E+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 = 24009.65532114 -Hartree energ DENC = -38179.75537641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58371114 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01094817 eigenvalues EBANDS = -2779.52445122 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.94249431 eV energy without entropy = -138.95344247 energy(sigma->0) = -138.94614369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3262187E+03 (-0.3226204E+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 = 24009.65532114 -Hartree energ DENC = -38179.75537641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58371114 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01721168 eigenvalues EBANDS = -3105.71498850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.16119143 eV energy without entropy = -465.14397975 energy(sigma->0) = -465.15545420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1258953E+02 (-0.1254011E+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 = 24009.65532114 -Hartree energ DENC = -38179.75537641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58371114 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01640676 eigenvalues EBANDS = -3118.30532262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.75072063 eV energy without entropy = -477.73431387 energy(sigma->0) = -477.74525171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4736845E+00 (-0.4734180E+00) number of electron 325.9999785 magnetization augmentation part 12.2435656 magnetization Broyden mixing: rms(total) = 0.43097E+01 rms(broyden)= 0.43064E+01 rms(prec ) = 0.44963E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38179.75537641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.58371114 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01640730 eigenvalues EBANDS = -3118.77900661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.22440517 eV energy without entropy = -478.20799786 energy(sigma->0) = -478.21893607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3096015E+02 (-0.1450444E+02) number of electron 325.9999833 magnetization augmentation part 9.4171509 magnetization Broyden mixing: rms(total) = 0.27156E+01 rms(broyden)= 0.27134E+01 rms(prec ) = 0.27703E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38585.70212951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.01310419 PAW double counting = 19973.94000011 -19305.10324818 entropy T*S EENTRO = 0.00750658 eigenvalues EBANDS = -2701.95668770 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.26425917 eV energy without entropy = -447.27176574 energy(sigma->0) = -447.26676136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7967331E+00 (-0.2475681E+01) number of electron 325.9999813 magnetization augmentation part 9.1526561 magnetization Broyden mixing: rms(total) = 0.13346E+01 rms(broyden)= 0.13323E+01 rms(prec ) = 0.14018E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 1.2274 0.8022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38631.73162102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89596329 PAW double counting = 27069.47064183 -26400.54885309 entropy T*S EENTRO = -0.00641403 eigenvalues EBANDS = -2659.08443836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.46752603 eV energy without entropy = -446.46111200 energy(sigma->0) = -446.46538802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) :-0.2501052E+00 (-0.6911046E+00) number of electron 325.9999836 magnetization augmentation part 8.9902023 magnetization Broyden mixing: rms(total) = 0.98145E+00 rms(broyden)= 0.97818E+00 rms(prec ) = 0.10551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 1.3478 1.2333 0.5054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38643.19182386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.75772571 PAW double counting = 31190.32904135 -30521.16063240 entropy T*S EENTRO = 0.00476177 eigenvalues EBANDS = -2650.99389915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.71763125 eV energy without entropy = -446.72239301 energy(sigma->0) = -446.71921850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1906334E+01 (-0.2227855E+00) number of electron 325.9999827 magnetization augmentation part 9.2307725 magnetization Broyden mixing: rms(total) = 0.32284E+00 rms(broyden)= 0.32197E+00 rms(prec ) = 0.33531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2027 2.2334 1.0342 1.0342 0.5091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38654.37768599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.94151055 PAW double counting = 33240.45977587 -32571.01778358 entropy T*S EENTRO = -0.05638786 eigenvalues EBANDS = -2639.29792129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.81129695 eV energy without entropy = -444.75490909 energy(sigma->0) = -444.79250099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5723338E-01 (-0.1393115E+00) number of electron 325.9999816 magnetization augmentation part 9.3957739 magnetization Broyden mixing: rms(total) = 0.36389E+00 rms(broyden)= 0.36192E+00 rms(prec ) = 0.40656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0781 2.3036 1.0026 1.0026 0.5409 0.5409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38682.85775851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59480386 PAW double counting = 35141.84014296 -34472.41765018 entropy T*S EENTRO = -0.06071707 eigenvalues EBANDS = -2613.50454673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.86853033 eV energy without entropy = -444.80781326 energy(sigma->0) = -444.84829130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.4433447E-01 (-0.2100824E+00) number of electron 325.9999832 magnetization augmentation part 9.1258036 magnetization Broyden mixing: rms(total) = 0.34808E+00 rms(broyden)= 0.34400E+00 rms(prec ) = 0.39535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0255 2.2731 1.0995 1.0995 0.7148 0.4830 0.4830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38687.88709528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13479550 PAW double counting = 35374.60321827 -34705.31463738 entropy T*S EENTRO = -0.02195754 eigenvalues EBANDS = -2608.96438369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.91286479 eV energy without entropy = -444.89090725 energy(sigma->0) = -444.90554561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.1292407E-01 (-0.2170704E+00) number of electron 325.9999815 magnetization augmentation part 9.3512994 magnetization Broyden mixing: rms(total) = 0.39489E+00 rms(broyden)= 0.39101E+00 rms(prec ) = 0.44708E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1086 2.3233 1.6852 1.0065 1.0065 0.9458 0.4336 0.3591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.08205196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08944292 PAW double counting = 35211.35086389 -34541.98161464 entropy T*S EENTRO = -0.04319254 eigenvalues EBANDS = -2607.77058375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.89994072 eV energy without entropy = -444.85674819 energy(sigma->0) = -444.88554321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) : 0.4472285E-01 (-0.1675095E+00) number of electron 325.9999830 magnetization augmentation part 9.1548201 magnetization Broyden mixing: rms(total) = 0.22974E+00 rms(broyden)= 0.22529E+00 rms(prec ) = 0.25792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1586 2.4802 2.4802 0.9054 0.9054 0.8526 0.8526 0.4884 0.3038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.71699697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.30964239 PAW double counting = 35143.19241346 -34473.79972936 entropy T*S EENTRO = -0.03153481 eigenvalues EBANDS = -2607.34620794 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.85521788 eV energy without entropy = -444.82368307 energy(sigma->0) = -444.84470627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1814311E-01 (-0.4214797E-02) number of electron 325.9999828 magnetization augmentation part 9.1829890 magnetization Broyden mixing: rms(total) = 0.13396E+00 rms(broyden)= 0.13395E+00 rms(prec ) = 0.15125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 2.5141 2.5141 0.8652 0.8652 0.9723 0.9723 0.6266 0.4745 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38690.46231300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40315303 PAW double counting = 35031.21715680 -34361.78025456 entropy T*S EENTRO = -0.04578802 eigenvalues EBANDS = -2606.70622436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83707476 eV energy without entropy = -444.79128674 energy(sigma->0) = -444.82181209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.9453795E-02 (-0.6053493E-02) number of electron 325.9999824 magnetization augmentation part 9.2351560 magnetization Broyden mixing: rms(total) = 0.34887E-01 rms(broyden)= 0.31947E-01 rms(prec ) = 0.39290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 2.6844 2.4299 0.8897 0.8897 0.9392 0.9392 0.7862 0.7862 0.4748 0.3113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38690.80658489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41623062 PAW double counting = 34997.95567800 -34328.51113380 entropy T*S EENTRO = -0.06174742 eigenvalues EBANDS = -2606.35725883 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.82762097 eV energy without entropy = -444.76587355 energy(sigma->0) = -444.80703850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3564797E-02 (-0.8721592E-03) number of electron 325.9999825 magnetization augmentation part 9.2300181 magnetization Broyden mixing: rms(total) = 0.13894E-01 rms(broyden)= 0.13870E-01 rms(prec ) = 0.17599E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 2.7725 2.5865 1.0935 1.0741 1.0741 0.8574 0.8574 0.7617 0.7617 0.4735 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38690.92518804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43353617 PAW double counting = 34987.34880722 -34317.90738732 entropy T*S EENTRO = -0.06224951 eigenvalues EBANDS = -2606.25589964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83118577 eV energy without entropy = -444.76893626 energy(sigma->0) = -444.81043593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2791220E-02 (-0.1525057E-03) number of electron 325.9999824 magnetization augmentation part 9.2338655 magnetization Broyden mixing: rms(total) = 0.22795E-01 rms(broyden)= 0.22771E-01 rms(prec ) = 0.26855E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1579 2.8568 2.1940 1.8462 1.0408 1.0408 0.8674 0.8674 0.8362 0.7798 0.7798 0.4740 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38690.68535149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43495227 PAW double counting = 34954.14788912 -34284.71104869 entropy T*S EENTRO = -0.06375688 eigenvalues EBANDS = -2606.49385665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83397699 eV energy without entropy = -444.77022011 energy(sigma->0) = -444.81272469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) :-0.1507422E-02 (-0.4884541E-03) number of electron 325.9999826 magnetization augmentation part 9.2189590 magnetization Broyden mixing: rms(total) = 0.25459E-01 rms(broyden)= 0.25120E-01 rms(prec ) = 0.29208E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1866 3.0490 2.1758 1.9895 1.2322 1.2322 0.8300 0.8300 0.8089 0.8089 0.9084 0.7767 0.4729 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38690.49035461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44631844 PAW double counting = 34965.52612736 -34296.09368636 entropy T*S EENTRO = -0.05872159 eigenvalues EBANDS = -2606.70236299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83548441 eV energy without entropy = -444.77676282 energy(sigma->0) = -444.81591054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1914275E-02 (-0.1874353E-03) number of electron 325.9999825 magnetization augmentation part 9.2276501 magnetization Broyden mixing: rms(total) = 0.32596E-02 rms(broyden)= 0.28568E-02 rms(prec ) = 0.44737E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2174 3.2238 2.5762 2.1461 1.2050 1.2050 0.8462 0.8462 0.8132 0.8132 0.8936 0.8936 0.7974 0.4731 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38690.15816294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44212015 PAW double counting = 34955.16117583 -34285.72555676 entropy T*S EENTRO = -0.06109947 eigenvalues EBANDS = -2607.03307083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83739868 eV energy without entropy = -444.77629921 energy(sigma->0) = -444.81703219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2240568E-02 (-0.2202630E-03) number of electron 325.9999824 magnetization augmentation part 9.2370722 magnetization Broyden mixing: rms(total) = 0.28774E-01 rms(broyden)= 0.28643E-01 rms(prec ) = 0.32942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2321 3.5481 2.5577 2.2505 1.3109 1.3109 0.8384 0.8384 0.9854 0.9854 0.8394 0.8394 0.6960 0.6960 0.4732 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.97729728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43712646 PAW double counting = 34947.81315861 -34278.37656436 entropy T*S EENTRO = -0.06349399 eigenvalues EBANDS = -2607.20976404 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83963925 eV energy without entropy = -444.77614526 energy(sigma->0) = -444.81847459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3781670E-03 (-0.1171557E-03) number of electron 325.9999825 magnetization augmentation part 9.2304505 magnetization Broyden mixing: rms(total) = 0.79911E-02 rms(broyden)= 0.78619E-02 rms(prec ) = 0.90459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 4.2791 2.5081 2.5081 1.5105 1.5105 0.8534 0.8534 0.9551 0.9551 0.9031 0.9031 0.7592 0.7592 0.7982 0.4732 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.85600720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44146191 PAW double counting = 34952.27264149 -34282.83798361 entropy T*S EENTRO = -0.06171417 eigenvalues EBANDS = -2607.33561120 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84001742 eV energy without entropy = -444.77830325 energy(sigma->0) = -444.81944603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.7174571E-03 (-0.3924934E-04) number of electron 325.9999825 magnetization augmentation part 9.2274430 magnetization Broyden mixing: rms(total) = 0.27303E-02 rms(broyden)= 0.25032E-02 rms(prec ) = 0.28093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2984 4.5682 2.6032 2.3229 1.1066 1.1066 1.3614 1.2496 1.2496 0.8530 0.8530 0.8452 0.8452 0.7902 0.7664 0.7664 0.4732 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.72403565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44531158 PAW double counting = 34958.50555960 -34289.07188974 entropy T*S EENTRO = -0.06079346 eigenvalues EBANDS = -2607.47208255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84073488 eV energy without entropy = -444.77994142 energy(sigma->0) = -444.82047039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.1727247E-03 (-0.7300160E-05) number of electron 325.9999825 magnetization augmentation part 9.2287259 magnetization Broyden mixing: rms(total) = 0.26797E-02 rms(broyden)= 0.26713E-02 rms(prec ) = 0.31216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4117 5.7368 2.7955 2.3416 2.3416 1.2790 1.2790 1.0891 1.0891 0.8619 0.8619 0.8768 0.8768 0.8463 0.8463 0.7521 0.7521 0.3116 0.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.67211279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44419841 PAW double counting = 34958.95000346 -34289.51566033 entropy T*S EENTRO = -0.06122701 eigenvalues EBANDS = -2607.52330469 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84090760 eV energy without entropy = -444.77968059 energy(sigma->0) = -444.82049860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.2769205E-03 (-0.4873308E-05) number of electron 325.9999825 magnetization augmentation part 9.2279385 magnetization Broyden mixing: rms(total) = 0.87674E-03 rms(broyden)= 0.86132E-03 rms(prec ) = 0.98380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 6.8279 2.8365 2.4253 1.9881 1.4443 1.4443 1.0390 1.0390 0.8560 0.8560 0.3116 0.4732 0.8618 0.8618 0.7539 0.7539 0.8675 0.8383 0.8383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.54689852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44332375 PAW double counting = 34961.66658669 -34292.23215713 entropy T*S EENTRO = -0.06103373 eigenvalues EBANDS = -2607.64820092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84118452 eV energy without entropy = -444.78015079 energy(sigma->0) = -444.82083995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6189381E-04 (-0.6700356E-06) number of electron 325.9999825 magnetization augmentation part 9.2277284 magnetization Broyden mixing: rms(total) = 0.56243E-03 rms(broyden)= 0.55967E-03 rms(prec ) = 0.62562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 6.9469 2.9603 2.4481 1.7866 1.7866 1.3832 1.0558 1.0558 0.8503 0.8503 0.3116 0.9244 0.9244 0.4732 0.9502 0.7609 0.7609 0.7514 0.7536 0.7536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.50509233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44351226 PAW double counting = 34962.29199347 -34292.85801780 entropy T*S EENTRO = -0.06103404 eigenvalues EBANDS = -2607.68980333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84124641 eV energy without entropy = -444.78021238 energy(sigma->0) = -444.82090174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2982265E-04 (-0.5506834E-06) number of electron 325.9999825 magnetization augmentation part 9.2273240 magnetization Broyden mixing: rms(total) = 0.80840E-03 rms(broyden)= 0.80145E-03 rms(prec ) = 0.94037E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 7.2901 3.0584 2.4723 2.1780 1.4033 1.4033 1.1792 1.1792 0.8548 0.8548 1.0231 1.0231 0.3116 0.4732 0.9264 0.7922 0.7922 0.8114 0.8114 0.7267 0.7267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.47604112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44308003 PAW double counting = 34962.49184046 -34293.05785663 entropy T*S EENTRO = -0.06093072 eigenvalues EBANDS = -2607.71856360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84127624 eV energy without entropy = -444.78034552 energy(sigma->0) = -444.82096600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2935464E-04 (-0.5187069E-06) number of electron 325.9999825 magnetization augmentation part 9.2271226 magnetization Broyden mixing: rms(total) = 0.14529E-02 rms(broyden)= 0.14508E-02 rms(prec ) = 0.16627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 7.3749 3.1287 2.4558 1.8091 1.7045 1.7045 1.0245 1.0245 1.1554 1.0484 1.0484 0.8543 0.8543 0.3116 0.4732 0.8078 0.8078 0.7426 0.7426 0.8107 0.8107 0.7363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.43712725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44226886 PAW double counting = 34961.93292662 -34292.49870829 entropy T*S EENTRO = -0.06085914 eigenvalues EBANDS = -2607.75700173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84130559 eV energy without entropy = -444.78044645 energy(sigma->0) = -444.82101921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1493923E-04 (-0.2509097E-06) number of electron 325.9999825 magnetization augmentation part 9.2274024 magnetization Broyden mixing: rms(total) = 0.71849E-03 rms(broyden)= 0.71635E-03 rms(prec ) = 0.81725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 7.5292 3.2467 2.5001 2.5001 2.1901 1.1219 1.1219 1.2182 1.2182 1.1398 1.1398 0.8558 0.8558 0.3116 0.4732 0.8170 0.8170 0.7466 0.7466 0.8603 0.8603 0.8224 0.7033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.41405849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44178830 PAW double counting = 34961.35000516 -34291.91561965 entropy T*S EENTRO = -0.06092503 eigenvalues EBANDS = -2607.77970616 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84132053 eV energy without entropy = -444.78039550 energy(sigma->0) = -444.82101219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1794758E-04 (-0.3372728E-06) number of electron 325.9999825 magnetization augmentation part 9.2277821 magnetization Broyden mixing: rms(total) = 0.39003E-03 rms(broyden)= 0.37695E-03 rms(prec ) = 0.41916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 7.6083 3.4569 2.5094 2.1363 2.1363 1.4678 1.4678 1.1886 1.1886 1.1477 1.1477 0.8540 0.8540 0.3116 0.9543 0.9543 0.4732 0.7849 0.7849 0.7391 0.7391 0.7987 0.7987 0.7133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.38414025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44131058 PAW double counting = 34960.69005297 -34291.25548552 entropy T*S EENTRO = -0.06101952 eigenvalues EBANDS = -2607.80925208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84133848 eV energy without entropy = -444.78031896 energy(sigma->0) = -444.82099864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6028073E-05 (-0.1474007E-06) number of electron 325.9999825 magnetization augmentation part 9.2277821 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24009.65532114 -Hartree energ DENC = -38689.37643134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.44154828 PAW double counting = 34960.97076364 -34291.53632402 entropy T*S EENTRO = -0.06098693 eigenvalues EBANDS = -2607.81710948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.84134451 eV energy without entropy = -444.78035758 energy(sigma->0) = -444.82101553 -------------------------------------------------------------------------------------------------------- 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 -89.8291 2 -89.8447 3 -89.8235 4 -89.8274 5 -89.9459 6 -89.9230 7 -89.7061 8 -90.1741 9 -89.6986 10 -90.1661 11 -90.2299 12 -89.7980 13 -89.8476 14 -89.8297 15 -89.9302 16 -90.0915 17 -90.1080 18 -89.8219 19 -90.1585 20 -89.8700 21 -90.1739 22 -89.8281 23 -89.8516 24 -89.8298 25 -89.8143 26 -90.0026 27 -90.0532 28 -89.7068 29 -90.1759 30 -89.7487 31 -90.1719 32 -89.7991 33 -89.8523 34 -89.8101 35 -89.8893 36 -90.0847 37 -90.2522 38 -89.8416 39 -90.1588 40 -89.8860 41 -90.1708 42 -90.3903 43 -76.6046 44 -76.7728 45 -76.9523 46 -76.9519 47 -76.7476 48 -76.5575 49 -76.9539 50 -76.9597 51 -76.4130 52 -76.8523 53 -76.9470 54 -76.9543 55 -76.7567 56 -76.6843 57 -76.9554 58 -76.9488 59 -39.9688 60 -40.2637 61 -40.2903 62 -39.8713 63 -40.2185 64 -40.2873 65 -40.2635 66 -40.1113 67 -39.9968 68 -40.2728 69 -40.2885 70 -39.8622 71 -40.2888 72 -40.2567 73 -36.7325 74 -68.8032 75 -80.5711 76 -79.7915 77 -80.5688 78 -80.0826 79 -77.5126 80 -80.0999 E-fermi : -0.8401 XC(G=0): -5.5267 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0233 2.00000 2 -24.7619 2.00000 3 -24.5003 2.00000 4 -24.0068 2.00000 5 -23.4466 2.00000 6 -21.6918 2.00000 7 -21.6483 2.00000 8 -21.6325 2.00000 9 -21.3443 2.00000 10 -21.1634 2.00000 11 -21.1615 2.00000 12 -21.1597 2.00000 13 -21.1545 2.00000 14 -21.0549 2.00000 15 -20.9820 2.00000 16 -20.8833 2.00000 17 -20.7299 2.00000 18 -20.7239 2.00000 19 -20.6712 2.00000 20 -20.6638 2.00000 21 -20.6169 2.00000 22 -20.4234 2.00000 23 -15.6283 2.00000 24 -12.3486 2.00000 25 -11.6745 2.00000 26 -11.3571 2.00000 27 -11.2767 2.00000 28 -11.0184 2.00000 29 -10.8905 2.00000 30 -10.7262 2.00000 31 -10.6254 2.00000 32 -10.5268 2.00000 33 -10.4126 2.00000 34 -10.3333 2.00000 35 -10.2823 2.00000 36 -10.2344 2.00000 37 -10.1603 2.00000 38 -10.0709 2.00000 39 -10.0498 2.00000 40 -10.0222 2.00000 41 -9.7151 2.00000 42 -9.6784 2.00000 43 -9.6294 2.00000 44 -9.6213 2.00000 45 -9.5257 2.00000 46 -9.4442 2.00000 47 -9.3368 2.00000 48 -9.1421 2.00000 49 -9.0674 2.00000 50 -8.8598 2.00000 51 -8.8449 2.00000 52 -8.7070 2.00000 53 -8.6561 2.00000 54 -8.5172 2.00000 55 -8.3399 2.00000 56 -8.1102 2.00000 57 -7.9361 2.00000 58 -7.9145 2.00000 59 -7.7988 2.00000 60 -7.7479 2.00000 61 -7.6730 2.00000 62 -7.6159 2.00000 63 -7.5945 2.00000 64 -7.4164 2.00000 65 -7.1310 2.00000 66 -7.0482 2.00000 67 -7.0085 2.00000 68 -6.9390 2.00000 69 -6.9003 2.00000 70 -6.8861 2.00000 71 -6.8497 2.00000 72 -6.8173 2.00000 73 -6.7800 2.00000 74 -6.6620 2.00000 75 -6.5830 2.00000 76 -6.4845 2.00000 77 -6.3327 2.00000 78 -6.2646 2.00000 79 -6.2230 2.00000 80 -6.0429 2.00000 81 -5.9259 2.00000 82 -5.8465 2.00000 83 -5.8226 2.00000 84 -5.7403 2.00000 85 -5.7055 2.00000 86 -5.6871 2.00000 87 -5.6280 2.00000 88 -5.5664 2.00000 89 -5.5554 2.00000 90 -5.4668 2.00000 91 -5.4054 2.00000 92 -5.2262 2.00000 93 -5.1626 2.00000 94 -5.0826 2.00000 95 -4.9995 2.00000 96 -4.9847 2.00000 97 -4.9737 2.00000 98 -4.9697 2.00000 99 -4.9413 2.00000 100 -4.8918 2.00000 101 -4.7807 2.00000 102 -4.7716 2.00000 103 -4.7356 2.00000 104 -4.7075 2.00000 105 -4.6800 2.00000 106 -4.6455 2.00000 107 -4.6087 2.00000 108 -4.5936 2.00000 109 -4.5645 2.00000 110 -4.5155 2.00000 111 -4.4408 2.00000 112 -4.4159 2.00000 113 -4.3975 2.00000 114 -4.3567 2.00000 115 -4.3144 2.00000 116 -4.2370 2.00000 117 -4.1197 2.00000 118 -4.1083 2.00000 119 -4.1045 2.00000 120 -4.0935 2.00000 121 -4.0572 2.00000 122 -3.9905 2.00000 123 -3.9545 2.00000 124 -3.8633 2.00000 125 -3.7985 2.00000 126 -3.7185 2.00000 127 -3.6893 2.00000 128 -3.6816 2.00000 129 -3.6188 2.00000 130 -3.5138 2.00000 131 -3.4957 2.00000 132 -3.4742 2.00000 133 -3.4348 2.00000 134 -3.4098 2.00000 135 -3.1768 2.00000 136 -3.1486 2.00000 137 -3.1323 2.00000 138 -2.6351 2.00000 139 -2.6125 2.00000 140 -2.5555 2.00000 141 -2.4264 2.00000 142 -2.3461 2.00000 143 -2.3198 2.00000 144 -2.3133 2.00000 145 -2.2901 2.00000 146 -2.2663 2.00000 147 -2.2303 2.00000 148 -2.2293 2.00000 149 -2.1999 2.00000 150 -2.1729 2.00000 151 -2.0672 2.00000 152 -1.9885 2.00000 153 -1.9474 2.00000 154 -1.9331 2.00000 155 -1.8407 2.00000 156 -1.7573 2.00000 157 -1.7422 2.00000 158 -1.7145 2.00000 159 -1.6024 2.00000 160 -1.4217 2.00031 161 -1.0720 2.06948 162 -0.9079 1.53880 163 -0.8250 0.87303 164 -0.5884 -0.07059 165 0.3239 -0.00000 166 0.6403 -0.00000 167 0.6514 -0.00000 168 0.7114 -0.00000 169 0.7149 -0.00000 170 0.7214 -0.00000 171 0.8897 -0.00000 172 0.9356 -0.00000 173 0.9783 -0.00000 174 0.9964 -0.00000 175 1.0857 -0.00000 176 1.1905 -0.00000 177 1.2457 -0.00000 178 1.3831 -0.00000 179 1.5834 -0.00000 180 1.6345 -0.00000 181 1.7143 -0.00000 182 1.7276 -0.00000 183 2.0680 -0.00000 184 2.0808 -0.00000 185 2.1494 -0.00000 186 2.2302 -0.00000 187 2.2346 -0.00000 188 2.3026 -0.00000 189 2.4070 -0.00000 190 2.4396 -0.00000 191 2.4798 -0.00000 192 2.4917 -0.00000 193 2.5238 -0.00000 194 2.5532 -0.00000 195 2.6266 -0.00000 196 2.7997 -0.00000 197 2.8209 -0.00000 198 2.8769 -0.00000 199 3.0091 -0.00000 200 3.0934 -0.00000 201 3.1719 -0.00000 202 3.1912 -0.00000 203 3.2027 -0.00000 204 3.2393 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.0215 2.00000 2 -24.7616 2.00000 3 -24.5008 2.00000 4 -24.0064 2.00000 5 -23.4456 2.00000 6 -21.5356 2.00000 7 -21.5329 2.00000 8 -21.5019 2.00000 9 -21.4999 2.00000 10 -21.4787 2.00000 11 -21.4250 2.00000 12 -21.3435 2.00000 13 -20.8803 2.00000 14 -20.8442 2.00000 15 -20.8418 2.00000 16 -20.8053 2.00000 17 -20.8020 2.00000 18 -20.7344 2.00000 19 -20.6772 2.00000 20 -20.6308 2.00000 21 -20.5922 2.00000 22 -20.5723 2.00000 23 -15.6273 2.00000 24 -11.8214 2.00000 25 -11.8157 2.00000 26 -11.2268 2.00000 27 -11.1839 2.00000 28 -10.9792 2.00000 29 -10.9426 2.00000 30 -10.8242 2.00000 31 -10.8105 2.00000 32 -10.7623 2.00000 33 -10.6745 2.00000 34 -10.5427 2.00000 35 -10.5155 2.00000 36 -10.3317 2.00000 37 -10.3030 2.00000 38 -10.2886 2.00000 39 -10.2761 2.00000 40 -9.7842 2.00000 41 -9.7487 2.00000 42 -9.6623 2.00000 43 -9.5973 2.00000 44 -9.5620 2.00000 45 -9.4905 2.00000 46 -9.3864 2.00000 47 -9.3821 2.00000 48 -9.3716 2.00000 49 -9.3544 2.00000 50 -8.7092 2.00000 51 -8.6694 2.00000 52 -8.6536 2.00000 53 -8.4559 2.00000 54 -8.4431 2.00000 55 -8.3696 2.00000 56 -8.2558 2.00000 57 -8.0632 2.00000 58 -7.8310 2.00000 59 -7.7622 2.00000 60 -7.5230 2.00000 61 -7.5145 2.00000 62 -7.4425 2.00000 63 -7.4374 2.00000 64 -7.3313 2.00000 65 -7.2467 2.00000 66 -7.0015 2.00000 67 -6.8642 2.00000 68 -6.8398 2.00000 69 -6.8117 2.00000 70 -6.7442 2.00000 71 -6.6344 2.00000 72 -6.5745 2.00000 73 -6.4292 2.00000 74 -6.3381 2.00000 75 -6.0975 2.00000 76 -6.0507 2.00000 77 -6.0099 2.00000 78 -5.9323 2.00000 79 -5.9173 2.00000 80 -5.8734 2.00000 81 -5.8526 2.00000 82 -5.7729 2.00000 83 -5.7332 2.00000 84 -5.6173 2.00000 85 -5.5388 2.00000 86 -5.5058 2.00000 87 -5.4770 2.00000 88 -5.4430 2.00000 89 -5.4141 2.00000 90 -5.3906 2.00000 91 -5.3481 2.00000 92 -5.3355 2.00000 93 -5.2629 2.00000 94 -5.1987 2.00000 95 -5.1563 2.00000 96 -5.1279 2.00000 97 -5.0423 2.00000 98 -5.0110 2.00000 99 -4.9901 2.00000 100 -4.9629 2.00000 101 -4.9164 2.00000 102 -4.8841 2.00000 103 -4.8644 2.00000 104 -4.8214 2.00000 105 -4.7643 2.00000 106 -4.7078 2.00000 107 -4.6664 2.00000 108 -4.5969 2.00000 109 -4.5441 2.00000 110 -4.5352 2.00000 111 -4.5116 2.00000 112 -4.4825 2.00000 113 -4.4332 2.00000 114 -4.3516 2.00000 115 -4.3250 2.00000 116 -4.2919 2.00000 117 -4.2847 2.00000 118 -4.2152 2.00000 119 -4.1683 2.00000 120 -4.1129 2.00000 121 -4.0406 2.00000 122 -4.0184 2.00000 123 -3.9456 2.00000 124 -3.9369 2.00000 125 -3.8990 2.00000 126 -3.8797 2.00000 127 -3.8358 2.00000 128 -3.7890 2.00000 129 -3.7764 2.00000 130 -3.6452 2.00000 131 -3.6259 2.00000 132 -3.3834 2.00000 133 -3.3407 2.00000 134 -3.3339 2.00000 135 -3.3203 2.00000 136 -3.2500 2.00000 137 -3.2253 2.00000 138 -3.1470 2.00000 139 -3.0813 2.00000 140 -3.0661 2.00000 141 -3.0370 2.00000 142 -2.9998 2.00000 143 -2.9065 2.00000 144 -2.8828 2.00000 145 -2.6339 2.00000 146 -2.5587 2.00000 147 -2.3266 2.00000 148 -2.3175 2.00000 149 -2.2807 2.00000 150 -2.2074 2.00000 151 -2.1867 2.00000 152 -2.1593 2.00000 153 -2.1247 2.00000 154 -2.0233 2.00000 155 -2.0124 2.00000 156 -1.8946 2.00000 157 -1.8603 2.00000 158 -1.8272 2.00000 159 -1.8015 2.00000 160 -1.7558 2.00000 161 -1.7144 2.00000 162 -1.6777 2.00000 163 -1.6720 2.00000 164 -0.8259 0.88024 165 0.3916 -0.00000 166 0.4127 -0.00000 167 0.8544 -0.00000 168 0.8603 -0.00000 169 1.5341 -0.00000 170 1.5756 -0.00000 171 1.6002 -0.00000 172 1.6356 -0.00000 173 1.6627 -0.00000 174 1.6795 -0.00000 175 1.7870 -0.00000 176 1.8080 -0.00000 177 1.9697 -0.00000 178 1.9978 -0.00000 179 2.2172 -0.00000 180 2.2228 -0.00000 181 2.2552 -0.00000 182 2.2784 -0.00000 183 2.3665 -0.00000 184 2.3824 -0.00000 185 2.3864 -0.00000 186 2.4096 -0.00000 187 2.4203 -0.00000 188 2.4515 -0.00000 189 2.5891 -0.00000 190 2.6172 -0.00000 191 2.6493 -0.00000 192 2.6874 -0.00000 193 2.8029 -0.00000 194 2.8657 -0.00000 195 3.3193 -0.00000 196 3.3362 -0.00000 197 3.4088 -0.00000 198 3.4501 -0.00000 199 3.4949 -0.00000 200 3.5045 -0.00000 201 3.5335 -0.00000 202 3.5466 -0.00000 203 3.6050 -0.00000 204 3.6534 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.0228 2.00000 2 -24.7614 2.00000 3 -24.4999 2.00000 4 -24.0065 2.00000 5 -23.4460 2.00000 6 -21.6752 2.00000 7 -21.6658 2.00000 8 -21.6322 2.00000 9 -21.3438 2.00000 10 -21.1627 2.00000 11 -21.1615 2.00000 12 -21.1599 2.00000 13 -21.1546 2.00000 14 -21.0547 2.00000 15 -20.9819 2.00000 16 -20.8849 2.00000 17 -20.7315 2.00000 18 -20.7006 2.00000 19 -20.6854 2.00000 20 -20.6689 2.00000 21 -20.6129 2.00000 22 -20.4257 2.00000 23 -15.6282 2.00000 24 -12.0953 2.00000 25 -12.0740 2.00000 26 -11.4736 2.00000 27 -11.4195 2.00000 28 -10.9049 2.00000 29 -10.7541 2.00000 30 -10.5332 2.00000 31 -10.3834 2.00000 32 -10.3265 2.00000 33 -10.3189 2.00000 34 -10.2920 2.00000 35 -10.2213 2.00000 36 -10.1518 2.00000 37 -10.1371 2.00000 38 -10.1290 2.00000 39 -10.0856 2.00000 40 -10.0512 2.00000 41 -10.0256 2.00000 42 -9.7398 2.00000 43 -9.6908 2.00000 44 -9.6483 2.00000 45 -9.6440 2.00000 46 -9.4910 2.00000 47 -9.3221 2.00000 48 -9.2884 2.00000 49 -9.2338 2.00000 50 -8.8263 2.00000 51 -8.7942 2.00000 52 -8.7594 2.00000 53 -8.7356 2.00000 54 -8.4326 2.00000 55 -8.2944 2.00000 56 -8.2521 2.00000 57 -8.2437 2.00000 58 -7.8333 2.00000 59 -7.8246 2.00000 60 -7.7156 2.00000 61 -7.6867 2.00000 62 -7.5115 2.00000 63 -7.4436 2.00000 64 -7.0322 2.00000 65 -6.9973 2.00000 66 -6.9514 2.00000 67 -6.9131 2.00000 68 -6.8617 2.00000 69 -6.8310 2.00000 70 -6.8299 2.00000 71 -6.8194 2.00000 72 -6.8043 2.00000 73 -6.7375 2.00000 74 -6.6753 2.00000 75 -6.5625 2.00000 76 -6.5410 2.00000 77 -6.3894 2.00000 78 -6.2767 2.00000 79 -6.1685 2.00000 80 -6.1206 2.00000 81 -5.9946 2.00000 82 -5.9438 2.00000 83 -5.8972 2.00000 84 -5.7723 2.00000 85 -5.7321 2.00000 86 -5.5531 2.00000 87 -5.5391 2.00000 88 -5.5001 2.00000 89 -5.4243 2.00000 90 -5.4105 2.00000 91 -5.4006 2.00000 92 -5.3947 2.00000 93 -5.3804 2.00000 94 -5.3584 2.00000 95 -5.2656 2.00000 96 -5.2149 2.00000 97 -5.1251 2.00000 98 -5.0882 2.00000 99 -4.9043 2.00000 100 -4.8836 2.00000 101 -4.8421 2.00000 102 -4.8385 2.00000 103 -4.7697 2.00000 104 -4.7685 2.00000 105 -4.7093 2.00000 106 -4.6625 2.00000 107 -4.6174 2.00000 108 -4.5727 2.00000 109 -4.5519 2.00000 110 -4.5082 2.00000 111 -4.4879 2.00000 112 -4.4187 2.00000 113 -4.3690 2.00000 114 -4.3295 2.00000 115 -4.3002 2.00000 116 -4.2842 2.00000 117 -4.2360 2.00000 118 -4.1030 2.00000 119 -4.0542 2.00000 120 -4.0352 2.00000 121 -4.0252 2.00000 122 -3.9674 2.00000 123 -3.8368 2.00000 124 -3.6428 2.00000 125 -3.6188 2.00000 126 -3.5615 2.00000 127 -3.5377 2.00000 128 -3.4526 2.00000 129 -3.4343 2.00000 130 -3.4176 2.00000 131 -3.3999 2.00000 132 -3.3852 2.00000 133 -3.3600 2.00000 134 -3.1584 2.00000 135 -3.1563 2.00000 136 -3.1083 2.00000 137 -2.9551 2.00000 138 -2.9328 2.00000 139 -2.8365 2.00000 140 -2.7657 2.00000 141 -2.6876 2.00000 142 -2.6823 2.00000 143 -2.6208 2.00000 144 -2.6045 2.00000 145 -2.2924 2.00000 146 -2.2417 2.00000 147 -2.2160 2.00000 148 -2.1840 2.00000 149 -2.1708 2.00000 150 -2.0321 2.00000 151 -1.9966 2.00000 152 -1.9684 2.00000 153 -1.9617 2.00000 154 -1.7560 2.00000 155 -1.7144 2.00000 156 -1.6880 2.00000 157 -1.6218 2.00000 158 -1.5748 2.00000 159 -1.5650 2.00000 160 -1.2348 2.01739 161 -1.2214 2.02135 162 -0.9894 1.95020 163 -0.8476 1.06370 164 -0.8128 0.77167 165 0.3699 -0.00000 166 0.4244 -0.00000 167 0.9671 -0.00000 168 0.9801 -0.00000 169 1.0031 -0.00000 170 1.0072 -0.00000 171 1.0453 -0.00000 172 1.0869 -0.00000 173 1.1095 -0.00000 174 1.1209 -0.00000 175 1.1305 -0.00000 176 1.1484 -0.00000 177 1.1695 -0.00000 178 1.2389 -0.00000 179 1.5140 -0.00000 180 1.5501 -0.00000 181 1.6747 -0.00000 182 1.7200 -0.00000 183 1.7657 -0.00000 184 1.8382 -0.00000 185 1.8640 -0.00000 186 1.9029 -0.00000 187 1.9534 -0.00000 188 2.0311 -0.00000 189 2.0977 -0.00000 190 2.1332 -0.00000 191 2.3174 -0.00000 192 2.4478 -0.00000 193 2.4924 -0.00000 194 2.5136 -0.00000 195 2.5748 -0.00000 196 2.5821 -0.00000 197 2.6408 -0.00000 198 2.7186 -0.00000 199 2.9009 -0.00000 200 2.9709 -0.00000 201 3.0718 -0.00000 202 3.1010 -0.00000 203 3.1772 -0.00000 204 3.1955 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.0220 2.00000 2 -24.7618 2.00000 3 -24.5007 2.00000 4 -24.0066 2.00000 5 -23.4459 2.00000 6 -21.5238 2.00000 7 -21.5191 2.00000 8 -21.5161 2.00000 9 -21.5142 2.00000 10 -21.4789 2.00000 11 -21.4252 2.00000 12 -21.3437 2.00000 13 -20.8819 2.00000 14 -20.8290 2.00000 15 -20.8277 2.00000 16 -20.8193 2.00000 17 -20.8149 2.00000 18 -20.7382 2.00000 19 -20.6723 2.00000 20 -20.6114 2.00000 21 -20.6087 2.00000 22 -20.5747 2.00000 23 -15.6273 2.00000 24 -11.5892 2.00000 25 -11.5782 2.00000 26 -11.5717 2.00000 27 -11.5618 2.00000 28 -11.1023 2.00000 29 -11.0233 2.00000 30 -10.9912 2.00000 31 -10.9837 2.00000 32 -10.6334 2.00000 33 -10.5091 2.00000 34 -10.4209 2.00000 35 -10.4049 2.00000 36 -10.1012 2.00000 37 -10.0061 2.00000 38 -9.8577 2.00000 39 -9.8450 2.00000 40 -9.8310 2.00000 41 -9.8298 2.00000 42 -9.8224 2.00000 43 -9.7989 2.00000 44 -9.5168 2.00000 45 -9.4953 2.00000 46 -9.4288 2.00000 47 -9.4223 2.00000 48 -9.3783 2.00000 49 -9.3621 2.00000 50 -9.2883 2.00000 51 -9.2720 2.00000 52 -8.6572 2.00000 53 -8.2655 2.00000 54 -8.2182 2.00000 55 -8.2020 2.00000 56 -8.1983 2.00000 57 -8.1913 2.00000 58 -8.1433 2.00000 59 -7.9553 2.00000 60 -7.6092 2.00000 61 -7.5477 2.00000 62 -7.0403 2.00000 63 -7.0387 2.00000 64 -7.0221 2.00000 65 -6.9694 2.00000 66 -6.9426 2.00000 67 -6.8492 2.00000 68 -6.8416 2.00000 69 -6.8122 2.00000 70 -6.7650 2.00000 71 -6.7080 2.00000 72 -6.5776 2.00000 73 -6.5033 2.00000 74 -6.4717 2.00000 75 -6.4138 2.00000 76 -6.3861 2.00000 77 -6.0935 2.00000 78 -6.0427 2.00000 79 -5.9764 2.00000 80 -5.9435 2.00000 81 -5.8208 2.00000 82 -5.7588 2.00000 83 -5.6632 2.00000 84 -5.6297 2.00000 85 -5.5891 2.00000 86 -5.5188 2.00000 87 -5.5073 2.00000 88 -5.4926 2.00000 89 -5.4068 2.00000 90 -5.3793 2.00000 91 -5.2835 2.00000 92 -5.2061 2.00000 93 -5.1873 2.00000 94 -5.1613 2.00000 95 -5.1423 2.00000 96 -5.1131 2.00000 97 -5.0990 2.00000 98 -5.0619 2.00000 99 -5.0070 2.00000 100 -4.9685 2.00000 101 -4.9415 2.00000 102 -4.9170 2.00000 103 -4.8995 2.00000 104 -4.8343 2.00000 105 -4.7371 2.00000 106 -4.6805 2.00000 107 -4.5647 2.00000 108 -4.4557 2.00000 109 -4.3663 2.00000 110 -4.3347 2.00000 111 -4.3290 2.00000 112 -4.3146 2.00000 113 -4.3118 2.00000 114 -4.2711 2.00000 115 -4.2344 2.00000 116 -4.2049 2.00000 117 -4.1477 2.00000 118 -4.1003 2.00000 119 -4.0675 2.00000 120 -4.0606 2.00000 121 -4.0373 2.00000 122 -4.0218 2.00000 123 -3.9971 2.00000 124 -3.9726 2.00000 125 -3.9581 2.00000 126 -3.9364 2.00000 127 -3.8931 2.00000 128 -3.8132 2.00000 129 -3.8013 2.00000 130 -3.7485 2.00000 131 -3.7415 2.00000 132 -3.5995 2.00000 133 -3.5778 2.00000 134 -3.5355 2.00000 135 -3.5103 2.00000 136 -3.2654 2.00000 137 -3.2415 2.00000 138 -3.2027 2.00000 139 -3.1644 2.00000 140 -3.1095 2.00000 141 -2.9373 2.00000 142 -2.9179 2.00000 143 -2.8721 2.00000 144 -2.8604 2.00000 145 -2.5159 2.00000 146 -2.4590 2.00000 147 -2.4484 2.00000 148 -2.4200 2.00000 149 -2.4142 2.00000 150 -2.3896 2.00000 151 -2.3535 2.00000 152 -2.3097 2.00000 153 -2.1983 2.00000 154 -1.9440 2.00000 155 -1.9206 2.00000 156 -1.8178 2.00000 157 -1.8100 2.00000 158 -1.7564 2.00000 159 -1.7204 2.00000 160 -1.7142 2.00000 161 -1.7053 2.00000 162 -1.6531 2.00000 163 -1.6388 2.00000 164 -0.8264 0.88442 165 1.1506 -0.00000 166 1.1565 -0.00000 167 1.1636 -0.00000 168 1.1757 -0.00000 169 1.2532 -0.00000 170 1.2660 -0.00000 171 1.2785 -0.00000 172 1.2846 -0.00000 173 1.3354 -0.00000 174 1.3616 -0.00000 175 1.3999 -0.00000 176 1.4055 -0.00000 177 1.7503 -0.00000 178 1.7649 -0.00000 179 1.7960 -0.00000 180 1.8214 -0.00000 181 2.1407 -0.00000 182 2.1490 -0.00000 183 2.1759 -0.00000 184 2.1876 -0.00000 185 2.6350 -0.00000 186 2.6641 -0.00000 187 2.6928 -0.00000 188 2.7309 -0.00000 189 2.7478 -0.00000 190 2.7764 -0.00000 191 2.8873 -0.00000 192 2.9775 -0.00000 193 3.1400 -0.00000 194 3.1577 -0.00000 195 3.1787 -0.00000 196 3.1816 -0.00000 197 3.3251 -0.00000 198 3.3328 -0.00000 199 3.3497 -0.00000 200 3.3880 -0.00000 201 3.7280 -0.00000 202 3.7649 -0.00000 203 3.8063 -0.00000 204 3.8356 -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 19.191 26.780 0.002 0.001 0.000 0.003 0.002 0.000 26.780 37.374 0.002 0.002 0.000 0.004 0.003 0.000 0.002 0.002 4.295 -0.000 -0.000 8.010 -0.001 -0.000 0.001 0.002 -0.000 4.295 -0.000 -0.001 8.010 -0.000 0.000 0.000 -0.000 -0.000 4.295 -0.000 -0.000 8.010 0.003 0.004 8.010 -0.001 -0.000 14.946 -0.001 -0.000 0.002 0.003 -0.001 8.010 -0.000 -0.001 14.946 -0.000 0.000 0.000 -0.000 -0.000 8.010 -0.000 -0.000 14.946 total augmentation occupancy for first ion, spin component: 1 5.536 -2.066 -0.005 0.022 -0.006 0.005 -0.005 0.003 -2.066 0.884 -0.015 -0.028 0.004 0.001 0.006 -0.001 -0.005 -0.015 2.990 0.007 0.004 -0.669 0.003 -0.001 0.022 -0.028 0.007 2.896 0.005 0.003 -0.649 -0.002 -0.006 0.004 0.004 0.005 2.864 -0.001 -0.002 -0.635 0.005 0.001 -0.669 0.003 -0.001 0.158 -0.002 0.000 -0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000 0.003 -0.001 -0.001 -0.002 -0.635 0.000 0.000 0.149 ------------------------ 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 30163.01695-35826.29393 29672.86662 115.59128 3.83823 14.32660 Hartree 34558.84268-29445.35168 33575.83486 44.03055 31.80735 28.64907 E(xc) -1328.62673 -1330.26607 -1327.97665 0.28677 -0.07475 -0.26117 Local -68984.62886 61004.38468-67466.55710 -156.18177 -42.44612 -52.62155 n-local 890.05052 909.89265 909.92784 -0.28044 -0.62399 3.36430 augment -22.14052 -20.63635 -24.65388 -0.48924 0.29757 1.18619 Kinetic 4577.30129 4544.11822 4503.55191 -5.46914 6.92279 6.05616 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.6280210 -19.5958356 -12.4497519 -2.5119873 -0.2789134 0.6995983 in kB -1.2401567 -14.9272687 -9.4836881 -1.9135244 -0.2124643 0.5329240 external PRESSURE = -8.5503712 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 ----------------------------------------------------------------------------------------------- -.327E+00 0.146E+03 0.301E+01 0.292E+00 -.146E+03 -.343E+01 0.395E-01 0.601E+00 0.444E+00 -.216E-05 -.110E-03 0.195E-04 0.150E+00 0.884E+02 -.203E+01 -.196E+00 -.886E+02 0.171E+01 0.443E-01 0.209E+00 0.328E+00 0.260E-05 -.159E-03 0.111E-03 -.210E+00 0.147E+03 -.170E+01 0.177E+00 -.147E+03 0.223E+01 0.395E-01 0.428E+00 -.541E+00 0.607E-06 -.158E-03 -.777E-04 0.378E+00 0.926E+02 -.185E+00 -.425E+00 -.923E+02 0.103E+00 0.448E-01 -.328E+00 0.777E-01 -.209E-05 -.197E-03 -.721E-04 0.121E+02 -.342E+02 0.682E+02 -.109E+02 0.349E+02 -.693E+02 -.117E+01 -.833E+00 0.787E+00 0.405E-04 -.519E-03 0.194E-03 0.140E+02 -.357E+02 -.277E+02 -.140E+02 0.344E+02 0.296E+02 0.265E-01 0.120E+01 -.178E+01 -.280E-04 -.543E-03 -.231E-03 0.995E+00 0.327E+02 0.990E+00 -.800E+00 -.318E+02 -.178E+01 -.182E+00 -.833E+00 0.794E+00 -.837E-05 0.216E-03 -.487E-03 -.289E+01 0.213E+03 0.515E+02 0.289E+01 -.212E+03 -.530E+02 -.216E-02 -.106E+01 0.148E+01 -.138E-04 -.446E-04 -.342E-04 0.187E+01 0.339E+02 0.123E+01 -.184E+01 -.329E+02 -.354E+00 -.154E-01 -.917E+00 -.880E+00 -.123E-05 -.124E-03 -.328E-03 -.279E+01 0.215E+03 -.501E+02 0.280E+01 -.214E+03 0.516E+02 -.937E-02 -.128E+01 -.144E+01 -.185E-05 -.112E-03 -.186E-03 0.518E+01 -.318E+03 0.191E+02 -.455E+01 0.322E+03 -.181E+02 -.154E+01 -.273E+01 -.420E+00 -.949E-03 -.475E-03 -.187E-03 -.437E+00 0.146E+03 0.248E+01 0.399E+00 -.146E+03 -.283E+01 0.381E-01 0.160E+00 0.372E+00 0.566E-05 -.541E-04 0.515E-04 -.594E+00 0.912E+02 0.911E+00 0.478E+00 -.907E+02 -.856E+00 0.103E+00 -.436E+00 -.484E-01 0.681E-05 0.893E-04 -.495E-04 -.182E+00 0.143E+03 -.447E+01 0.150E+00 -.144E+03 0.461E+01 0.349E-01 0.530E+00 -.165E+00 -.798E-06 -.449E-05 0.889E-05 0.234E+00 0.845E+02 0.170E+01 -.236E+00 -.849E+02 -.121E+01 0.888E-02 0.400E+00 -.482E+00 0.172E-05 0.133E-03 0.303E-04 -.105E+01 -.332E+02 0.357E+02 0.121E+01 0.323E+02 -.367E+02 -.184E+00 0.852E+00 0.956E+00 0.540E-04 -.157E-04 -.481E-03 0.659E+01 0.112E+01 -.394E+02 -.659E+01 0.103E+01 0.406E+02 -.486E-01 -.332E+01 -.683E+00 -.107E-04 -.101E-03 0.541E-03 0.182E+01 0.327E+02 0.149E+01 -.168E+01 -.318E+02 -.200E+01 -.154E+00 -.895E+00 0.504E+00 0.103E-04 -.198E-03 0.371E-03 -.285E+01 0.217E+03 0.507E+02 0.286E+01 -.215E+03 -.522E+02 -.833E-02 -.136E+01 0.149E+01 -.578E-05 -.421E-04 0.191E-03 0.205E+01 0.294E+02 -.572E+01 -.212E+01 -.288E+02 0.595E+01 0.561E-01 -.631E+00 -.234E+00 -.339E-05 0.139E-03 0.490E-03 -.285E+01 0.214E+03 -.524E+02 0.285E+01 -.213E+03 0.540E+02 -.100E-02 -.106E+01 -.162E+01 -.668E-05 0.115E-04 0.176E-04 -.934E-01 0.146E+03 0.300E+01 0.939E-01 -.146E+03 -.344E+01 0.317E-02 0.572E+00 0.460E+00 0.304E-05 -.108E-03 0.198E-04 -.406E-01 0.905E+02 -.136E+01 0.113E+00 -.907E+02 0.112E+01 -.729E-01 0.174E+00 0.223E+00 -.165E-05 -.160E-03 0.110E-03 -.327E+00 0.146E+03 -.195E+01 0.302E+00 -.146E+03 0.241E+01 0.264E-01 0.490E+00 -.475E+00 -.121E-05 -.156E-03 -.785E-04 -.452E+00 0.920E+02 0.809E+00 0.480E+00 -.915E+02 -.760E+00 -.253E-01 -.502E+00 -.385E-01 0.442E-06 -.184E-03 -.858E-04 -.172E+02 0.443E+01 0.661E+02 0.168E+02 -.407E+01 -.675E+02 0.307E+00 -.672E+00 0.987E+00 0.776E-06 -.569E-03 0.156E-03 -.787E+01 -.521E+02 -.384E+02 0.787E+01 0.509E+02 0.401E+02 0.781E-01 0.878E+00 -.171E+01 -.247E-04 -.541E-03 -.272E-03 -.677E+00 0.353E+02 0.610E+00 0.565E+00 -.343E+02 -.156E+01 0.109E+00 -.990E+00 0.961E+00 0.136E-04 0.205E-03 -.487E-03 -.279E+01 0.214E+03 0.514E+02 0.277E+01 -.213E+03 -.529E+02 0.245E-01 -.112E+01 0.147E+01 -.485E-05 -.423E-04 -.428E-04 -.128E+01 0.280E+02 -.284E+01 0.135E+01 -.276E+02 0.338E+01 -.929E-01 -.351E+00 -.537E+00 -.333E-05 -.144E-03 -.328E-03 -.273E+01 0.214E+03 -.502E+02 0.274E+01 -.213E+03 0.517E+02 -.166E-02 -.123E+01 -.145E+01 -.545E-05 -.958E-04 -.170E-03 -.910E-01 0.147E+03 0.237E+01 0.784E-01 -.147E+03 -.273E+01 0.145E-01 0.200E+00 0.382E+00 -.464E-05 -.531E-04 0.517E-04 0.439E+00 0.912E+02 0.953E+00 -.345E+00 -.908E+02 -.884E+00 -.857E-01 -.355E+00 -.620E-01 -.287E-05 0.930E-04 -.478E-04 -.267E+00 0.145E+03 -.378E+01 0.256E+00 -.145E+03 0.404E+01 0.163E-01 0.383E+00 -.276E+00 -.746E-06 -.131E-04 0.857E-05 -.164E+00 0.864E+02 0.187E+01 0.208E+00 -.868E+02 -.137E+01 -.485E-01 0.382E+00 -.484E+00 -.437E-05 0.119E-03 0.350E-04 0.707E+01 -.273E+02 0.349E+02 -.746E+01 0.263E+02 -.358E+02 0.360E+00 0.978E+00 0.857E+00 -.376E-04 0.171E-04 -.456E-03 -.751E+01 0.250E+01 -.503E+02 0.751E+01 -.248E+01 0.524E+02 0.367E-01 -.110E+00 -.194E+01 0.227E-04 -.750E-04 0.482E-03 -.155E+01 0.390E+02 -.537E+00 0.150E+01 -.382E+02 0.262E-01 0.835E-01 -.739E+00 0.531E+00 -.127E-04 -.202E-03 0.365E-03 -.284E+01 0.216E+03 0.507E+02 0.285E+01 -.215E+03 -.522E+02 -.297E-02 -.135E+01 0.149E+01 -.357E-05 -.683E-04 0.204E-03 -.216E+01 0.319E+02 -.267E+01 0.213E+01 -.314E+02 0.282E+01 0.334E-01 -.479E+00 -.139E+00 0.533E-05 0.125E-03 0.463E-03 -.286E+01 0.215E+03 -.523E+02 0.286E+01 -.214E+03 0.539E+02 -.446E-02 -.109E+01 -.155E+01 -.120E-04 0.736E-05 0.208E-04 0.759E+01 -.369E+03 -.357E+02 -.990E+01 0.371E+03 0.338E+02 0.287E+01 -.182E+01 0.242E+01 0.544E-03 -.111E-02 0.873E-03 0.240E+01 -.151E+03 0.172E+01 -.113E+02 0.147E+03 0.210E+02 0.977E+01 0.472E+01 -.230E+02 -.205E-03 -.657E-03 0.682E-03 0.291E+01 -.443E+03 -.102E+01 0.192E+02 0.464E+03 0.763E+01 -.221E+02 -.209E+02 -.661E+01 -.151E-03 -.678E-03 -.101E-02 0.258E+02 0.630E+03 0.501E+02 -.494E+02 -.652E+03 -.566E+02 0.236E+02 0.212E+02 0.653E+01 -.451E-04 0.554E-03 -.287E-03 0.262E+02 0.630E+03 -.497E+02 -.501E+02 -.651E+03 0.563E+02 0.239E+02 0.210E+02 -.657E+01 -.451E-04 -.377E-04 -.125E-03 -.647E+01 -.433E+03 0.780E+01 0.280E+02 0.455E+03 -.142E+02 -.215E+02 -.217E+02 0.645E+01 0.105E-03 -.110E-02 -.120E-02 0.995E+01 -.389E+03 -.130E+03 -.500E+01 0.400E+03 0.150E+03 -.480E+01 -.107E+02 -.193E+02 -.620E-04 -.130E-02 0.852E-03 0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.570E+02 0.239E+02 0.209E+02 0.639E+01 -.567E-04 -.213E-04 0.226E-03 0.260E+02 0.622E+03 -.503E+02 -.498E+02 -.643E+03 0.561E+02 0.238E+02 0.202E+02 -.576E+01 -.438E-04 0.602E-03 0.170E-03 0.406E+02 -.291E+03 0.338E+02 -.634E+02 0.288E+03 -.995E+01 0.228E+02 0.297E+01 -.237E+02 0.395E-03 -.361E-03 0.805E-03 -.468E+02 -.442E+03 -.142E+02 0.696E+02 0.461E+03 0.180E+02 -.229E+02 -.193E+02 -.369E+01 -.180E-03 -.707E-03 -.109E-02 0.259E+02 0.629E+03 0.500E+02 -.496E+02 -.650E+03 -.564E+02 0.237E+02 0.211E+02 0.639E+01 -.808E-04 0.577E-03 -.291E-03 0.261E+02 0.628E+03 -.496E+02 -.499E+02 -.649E+03 0.560E+02 0.238E+02 0.209E+02 -.648E+01 -.576E-04 -.378E-04 -.119E-03 -.398E+02 -.455E+03 0.708E+01 0.609E+02 0.477E+03 -.138E+02 -.212E+02 -.222E+02 0.674E+01 0.124E-03 -.124E-02 -.123E-02 -.121E+02 -.211E+03 -.245E+02 0.115E+02 0.209E+03 0.772E+01 0.514E+00 0.264E+01 0.167E+02 0.165E-03 -.144E-02 0.118E-02 0.262E+02 0.630E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.640E+01 -.585E-04 0.210E-04 0.233E-03 0.261E+02 0.625E+03 -.506E+02 -.499E+02 -.646E+03 0.565E+02 0.237E+02 0.206E+02 -.592E+01 -.753E-04 0.591E-03 0.165E-03 0.403E+02 -.878E+02 0.309E+02 -.454E+02 0.888E+02 -.354E+02 0.510E+01 -.105E+01 0.445E+01 -.224E-03 -.134E-03 -.383E-03 -.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.814E+00 -.468E+01 -.726E-04 0.134E-03 -.760E-04 -.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.867E+00 0.471E+01 -.389E-04 0.699E-05 0.276E-04 0.396E+02 -.854E+02 -.283E+02 -.445E+02 0.864E+02 0.327E+02 0.495E+01 -.102E+01 -.433E+01 0.223E-03 -.174E-03 -.389E-03 0.150E+02 -.115E+03 0.181E+02 -.158E+02 0.121E+03 -.248E+02 0.777E+00 -.555E+01 0.607E+01 -.261E-04 -.257E-03 0.251E-03 -.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.878E+00 -.470E+01 -.325E-04 0.113E-04 -.122E-05 -.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.348E+02 -.528E+01 0.907E+00 0.464E+01 -.704E-04 0.132E-03 0.560E-04 -.267E+02 -.122E+03 0.221E+02 0.317E+02 0.129E+03 -.223E+02 -.496E+01 -.626E+01 0.687E-01 0.150E-03 0.719E-04 0.115E-03 0.382E+02 -.850E+02 0.290E+02 -.435E+02 0.861E+02 -.333E+02 0.524E+01 -.103E+01 0.429E+01 -.199E-03 -.132E-03 -.347E-03 -.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.828E+00 -.470E+01 -.649E-04 0.128E-03 -.703E-04 -.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.325E-04 0.644E-05 0.198E-04 0.322E+02 -.846E+02 -.319E+02 -.370E+02 0.855E+02 0.362E+02 0.480E+01 -.911E+00 -.436E+01 0.171E-03 -.187E-03 -.360E-03 -.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 -.536E-04 0.735E-05 -.197E-04 -.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.852E+00 0.466E+01 -.732E-04 0.132E-03 0.520E-04 0.558E+00 -.751E+02 0.601E+01 -.532E+00 0.734E+02 -.637E+01 -.222E+00 0.402E+01 0.777E+00 -.498E-04 0.343E-03 0.889E-04 0.234E+02 -.583E+03 -.801E+02 -.293E+02 0.598E+03 0.796E+02 0.522E+01 -.138E+02 0.218E+01 -.416E-03 -.206E-03 0.858E-03 -.213E+03 -.814E+03 -.679E+02 0.258E+03 0.829E+03 0.616E+02 -.450E+02 -.149E+02 0.619E+01 0.445E-03 -.810E-03 0.560E-03 0.133E+03 -.844E+03 0.369E+03 -.146E+03 0.867E+03 -.410E+03 0.108E+02 -.233E+02 0.393E+02 -.686E-03 -.159E-03 -.204E-04 0.522E+02 -.803E+03 -.330E+03 -.643E+02 0.818E+03 0.374E+03 0.120E+02 -.151E+02 -.440E+02 0.863E-04 -.120E-02 -.245E-04 0.201E+03 -.765E+03 -.300E+02 -.228E+03 0.777E+03 0.390E+02 0.265E+02 -.121E+02 -.882E+01 -.673E-03 -.485E-03 0.551E-03 0.198E+02 -.814E+03 -.396E+02 -.221E+02 0.851E+03 0.457E+02 0.250E+01 -.387E+02 -.654E+01 -.169E-03 0.370E-03 0.261E-03 -.270E+03 -.743E+03 0.263E+03 0.298E+03 0.756E+03 -.277E+03 -.263E+02 -.150E+02 0.133E+02 0.629E-04 -.554E-03 -.814E-03 ----------------------------------------------------------------------------------------------- -.907E+02 0.734E+02 0.371E+02 0.568E-13 0.000E+00 -.114E-12 0.907E+02 -.734E+02 -.370E+02 -.246E-02 -.134E-01 0.178E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50884 7.79857 0.67609 0.004294 0.001583 0.021885 6.51402 9.75952 4.81449 -0.002171 0.001478 0.005929 0.76089 7.79118 2.08523 0.005177 -0.000473 -0.013829 0.76322 9.71435 3.44254 -0.002450 0.013864 -0.005598 6.58869 13.74978 4.76085 0.036159 -0.178264 -0.271449 0.78941 13.61695 3.30394 -0.010818 -0.033501 0.134482 6.49055 11.62761 0.72179 0.011344 0.026699 0.002909 6.48117 5.82523 4.79253 0.002149 -0.000956 -0.010052 0.76043 11.61513 2.08053 0.008600 0.011608 -0.006290 0.73200 5.80547 3.39947 -0.001549 -0.003506 0.007971 2.65876 16.59692 5.63097 -0.915146 0.965606 0.569166 6.51395 7.80735 6.12333 -0.000823 -0.006802 0.017199 6.50927 9.74196 10.17522 -0.013857 0.001749 0.005516 0.76353 7.83893 7.52904 0.002643 0.005985 -0.022350 0.77093 9.83048 8.81166 0.005970 -0.002216 0.004514 6.53379 13.61593 10.30175 -0.025415 -0.056287 -0.065479 0.79510 13.74956 8.89212 -0.054968 -1.170480 0.496848 6.52452 11.76249 6.07283 -0.010770 -0.007829 -0.011092 6.48097 5.80591 10.21426 0.004317 -0.001542 -0.008728 0.77531 11.81171 7.48378 -0.015367 0.015576 -0.007067 0.73509 5.83616 8.83175 0.001160 -0.006445 0.010976 2.67790 7.79939 0.67778 0.002953 0.003502 0.021074 2.68356 9.74174 4.80627 -0.001533 0.012964 -0.021102 4.59409 7.80451 2.08550 0.000294 0.008720 -0.021203 4.60195 9.73060 3.44406 0.001846 0.009155 0.009255 2.67991 13.66969 4.72134 0.001877 -0.313121 -0.428144 4.64463 13.74700 3.39808 0.078912 -0.294776 0.045084 2.71273 11.62119 0.74570 -0.004405 0.028039 0.011388 2.64650 5.81565 4.79133 0.001024 0.000039 -0.015432 4.61318 11.69108 2.16742 -0.016741 -0.023085 0.009724 4.56414 5.81791 3.40185 0.007558 -0.005722 0.014353 2.67376 7.79539 6.12078 0.001196 0.008091 0.022460 2.69235 9.74539 10.18186 0.007065 0.005662 0.005039 4.59282 7.81765 7.51543 0.005016 0.000120 -0.018041 4.60005 9.79593 8.79907 -0.005416 0.009685 0.019806 2.71077 13.60388 10.33079 -0.034092 -0.039994 -0.079726 4.60219 13.71149 8.87675 0.037509 -0.092985 0.131281 2.69136 11.72841 6.07732 0.031785 -0.002776 0.019907 2.65070 5.80681 10.21619 0.005408 -0.002498 -0.011782 4.60816 11.77531 7.48382 0.002554 0.003567 0.010118 4.56529 5.82503 8.82890 -0.001523 -0.001833 0.008419 4.55303 16.77090 8.03385 0.553855 -0.351700 0.519886 2.47360 14.93157 5.74304 0.919868 0.768906 -0.291849 0.86601 14.93417 2.26240 0.021108 0.009018 -0.005754 2.56460 4.50951 5.85603 0.000635 -0.000331 0.001569 0.64687 4.49476 2.34045 -0.000478 -0.002624 -0.003265 2.78399 14.93179 0.50592 0.031906 0.024681 0.009709 0.84024 15.24921 8.42239 0.145455 0.873622 0.247806 2.56495 4.50221 0.44483 -0.001179 -0.001866 0.002380 0.65066 4.55547 7.73738 -0.001929 0.003150 -0.005805 6.67431 14.98294 5.83151 -0.086700 0.120162 0.181776 4.73431 14.96681 2.25313 -0.060160 0.156313 0.133159 6.39427 4.52256 5.86121 0.000690 -0.002107 -0.000197 4.48179 4.50939 2.33982 0.000600 -0.000027 -0.001305 6.60561 14.94761 0.47364 -0.001372 0.016365 0.004731 4.56015 15.11803 8.04904 -0.062401 0.084570 -0.087486 6.39656 4.50153 0.44311 -0.000404 0.000387 0.002668 4.47984 4.53839 7.74172 -0.001192 -0.002296 -0.004597 0.09969 15.05149 1.61459 -0.002357 -0.007272 0.012694 7.15415 4.43960 6.51360 0.001727 0.000991 -0.000356 1.40521 4.40506 1.68866 0.003116 -0.000804 -0.000328 2.01684 15.04663 1.15988 -0.016819 -0.007812 0.001868 0.74679 15.87957 7.69133 0.031900 0.351879 -0.688954 7.15479 4.41010 1.09513 0.002924 -0.002075 -0.001223 1.41281 4.45884 7.08901 0.001895 -0.001511 0.001431 7.30038 15.73969 5.79791 0.046212 0.066101 -0.119719 3.94779 15.08235 1.62963 -0.033303 -0.013922 -0.023719 3.32288 4.42510 6.50962 0.005169 -0.000121 -0.000625 5.24027 4.41764 1.68827 0.001758 -0.000287 -0.001019 5.84812 15.04889 1.14482 0.021543 0.003179 -0.026542 3.32367 4.41322 1.09649 0.000311 0.001124 -0.000157 5.24080 4.44958 7.09086 0.002838 -0.003420 -0.000022 3.39850 18.97200 6.99890 -0.197412 2.344696 0.419351 3.49890 17.40785 6.88735 -0.678668 0.546489 1.588494 6.06662 17.21810 7.82318 0.022864 0.076155 -0.103604 2.21024 17.27967 4.27686 -1.661521 -0.050144 -1.447115 4.15649 17.22923 9.50836 -0.120975 0.066982 0.041743 1.08739 16.81006 6.29824 -0.168601 -0.054465 0.253154 3.33579 20.03452 7.18377 0.158795 -2.531308 -0.436055 4.20468 17.11527 5.06443 1.970537 -1.369280 -0.760658 ----------------------------------------------------------------------------------- total drift: 0.051289 -0.009779 0.084369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.8413445063 eV energy without entropy= -444.7803575809 energy(sigma->0) = -444.82101553 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.924 0.173 1.801 6 0.710 0.927 0.152 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.149 1.771 11 0.605 0.929 0.495 2.030 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.921 0.056 1.703 15 0.723 0.917 0.059 1.700 16 0.717 0.907 0.152 1.776 17 0.707 0.924 0.207 1.838 18 0.727 0.918 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.914 0.054 1.694 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.931 0.062 1.715 24 0.724 0.924 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.706 0.929 0.174 1.809 27 0.710 0.911 0.152 1.773 28 0.726 0.938 0.059 1.723 29 0.706 0.915 0.148 1.770 30 0.728 0.925 0.057 1.710 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.910 0.153 1.779 37 0.707 0.902 0.171 1.781 38 0.726 0.923 0.057 1.706 39 0.706 0.918 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.632 0.963 0.491 2.086 43 1.246 2.949 0.006 4.201 44 1.247 2.938 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.233 3.001 0.008 4.242 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.954 0.009 4.205 52 1.246 2.942 0.009 4.197 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.236 2.970 0.005 4.212 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.142 0.006 0.000 0.149 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.111 0.005 0.000 0.116 74 1.024 2.062 0.008 3.094 75 1.474 3.751 0.006 5.231 76 1.474 3.768 0.006 5.248 77 1.475 3.748 0.006 5.228 78 1.470 3.751 0.004 5.224 79 1.473 3.703 0.004 5.180 80 1.488 3.693 0.005 5.186 -------------------------------------------------- tot 61.80 110.44 5.09 177.34 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. 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): 824.446 User time (sec): 822.558 System time (sec): 1.888 Elapsed time (sec): 824.535 Maximum memory used (kb): 1596856. Average memory used (kb): N/A Minor page faults: 189484 Major page faults: 0 Voluntary context switches: 8787