vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 23:51:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.36 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.331 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.102 0.541 0.825- 48 1.65 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.354 0.540 0.435- 43 1.64 6 2.36 27 2.37 38 2.38 27 0.606 0.538 0.309- 52 1.68 5 2.36 26 2.37 30 2.37 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68 43 0.354 0.593 0.522- 11 1.64 26 1.64 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.048- 62 1.01 36 1.68 48 0.124 0.599 0.754- 63 0.98 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.854 0.593 0.528- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.045- 70 1.01 16 1.68 56 0.593 0.594 0.743- 42 1.63 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.107- 47 1.01 63 0.026 0.622 0.736- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.938 0.622 0.518- 51 0.98 67 0.513 0.594 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.438 0.726 0.650- 74 1.07 74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68 75 0.797 0.675 0.718- 42 1.61 76 0.367 0.680 0.393- 11 1.60 77 0.560 0.679 0.880- 42 1.60 78 0.124 0.668 0.546- 11 1.62 79 0.457 0.787 0.637- 80 0.581 0.765 0.514- 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) 0.848469800 0.307295250 0.063072970 0.848754900 0.385269150 0.444893590 0.098453810 0.307135650 0.193210320 0.098500750 0.383362190 0.318170720 0.856055450 0.540905970 0.436896480 0.103490040 0.537462440 0.307527240 0.850592570 0.458920420 0.064607320 0.845265630 0.229358910 0.442145180 0.099511600 0.458415850 0.193051730 0.095168390 0.228626890 0.314045910 0.331437420 0.657390110 0.528436490 0.849008830 0.307750380 0.564642350 0.849532720 0.383930650 0.939053250 0.099084770 0.308384190 0.693841560 0.099414240 0.386549930 0.812288860 0.851250160 0.537825490 0.949295110 0.102299860 0.541490930 0.825054030 0.849967240 0.463930970 0.562919610 0.845219010 0.228557080 0.942564260 0.099051920 0.465293420 0.693480550 0.095344350 0.229516320 0.814749860 0.348339120 0.307071240 0.063049750 0.348921070 0.385363280 0.444349870 0.598322410 0.307296970 0.193272560 0.599214020 0.383695750 0.317901610 0.353910420 0.540162720 0.434807050 0.606252060 0.538365770 0.308956630 0.350776190 0.457931390 0.067360730 0.345211540 0.229349820 0.442004490 0.602097140 0.459035780 0.193480770 0.595218740 0.228691540 0.314062600 0.348655390 0.307814840 0.564222110 0.349159980 0.383668010 0.939347040 0.598636010 0.307908170 0.693411090 0.599269320 0.385758690 0.812546270 0.351252460 0.536526160 0.952481260 0.598979520 0.539662590 0.824183000 0.348936840 0.463782220 0.563348270 0.345168460 0.228466960 0.942672100 0.599498020 0.464063570 0.692721830 0.595105890 0.229271850 0.814743980 0.597112610 0.658892740 0.743272840 0.353974870 0.593109540 0.522281770 0.110730830 0.589765880 0.211889190 0.334253860 0.178053550 0.541131190 0.083993940 0.176915280 0.216072760 0.363099100 0.588806800 0.047809540 0.124494450 0.598804720 0.754025810 0.334117470 0.176895880 0.041025370 0.084317480 0.178605920 0.714562400 0.853929650 0.593336240 0.527664330 0.614447000 0.590160900 0.212158720 0.834116590 0.178082570 0.541327870 0.584272740 0.176997290 0.216011380 0.861811410 0.590118570 0.044869930 0.593397870 0.594399890 0.743455160 0.834152220 0.176967940 0.040910270 0.584251650 0.178289410 0.714754310 0.011044040 0.593426010 0.151333190 0.933320910 0.174769310 0.601511380 0.182882790 0.173350120 0.155863930 0.262264880 0.593902480 0.106509650 0.026338940 0.622214600 0.736309530 0.933038480 0.173439280 0.101154610 0.183634630 0.175042560 0.654537160 0.937679510 0.622413370 0.517873130 0.513159850 0.594108480 0.152948350 0.433452250 0.174550320 0.601231750 0.683141100 0.173508960 0.155733840 0.761513890 0.594309470 0.104760860 0.433031410 0.173437480 0.101266610 0.683525350 0.174904060 0.654622080 0.438226040 0.725514650 0.650064380 0.447829510 0.683450310 0.644645410 0.797486160 0.674781860 0.717762480 0.367023960 0.679666900 0.392938780 0.560244560 0.679249490 0.880328330 0.124015320 0.667786500 0.546040040 0.456518720 0.786541520 0.637144000 0.581398430 0.764603970 0.513578650 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) 0.84846980 0.30729525 0.06307297 0.84875490 0.38526915 0.44489359 0.09845381 0.30713565 0.19321032 0.09850075 0.38336219 0.31817072 0.85605545 0.54090597 0.43689648 0.10349004 0.53746244 0.30752724 0.85059257 0.45892042 0.06460732 0.84526563 0.22935891 0.44214518 0.09951160 0.45841585 0.19305173 0.09516839 0.22862689 0.31404591 0.33143742 0.65739011 0.52843649 0.84900883 0.30775038 0.56464235 0.84953272 0.38393065 0.93905325 0.09908477 0.30838419 0.69384156 0.09941424 0.38654993 0.81228886 0.85125016 0.53782549 0.94929511 0.10229986 0.54149093 0.82505403 0.84996724 0.46393097 0.56291961 0.84521901 0.22855708 0.94256426 0.09905192 0.46529342 0.69348055 0.09534435 0.22951632 0.81474986 0.34833912 0.30707124 0.06304975 0.34892107 0.38536328 0.44434987 0.59832241 0.30729697 0.19327256 0.59921402 0.38369575 0.31790161 0.35391042 0.54016272 0.43480705 0.60625206 0.53836577 0.30895663 0.35077619 0.45793139 0.06736073 0.34521154 0.22934982 0.44200449 0.60209714 0.45903578 0.19348077 0.59521874 0.22869154 0.31406260 0.34865539 0.30781484 0.56422211 0.34915998 0.38366801 0.93934704 0.59863601 0.30790817 0.69341109 0.59926932 0.38575869 0.81254627 0.35125246 0.53652616 0.95248126 0.59897952 0.53966259 0.82418300 0.34893684 0.46378222 0.56334827 0.34516846 0.22846696 0.94267210 0.59949802 0.46406357 0.69272183 0.59510589 0.22927185 0.81474398 0.59711261 0.65889274 0.74327284 0.35397487 0.59310954 0.52228177 0.11073083 0.58976588 0.21188919 0.33425386 0.17805355 0.54113119 0.08399394 0.17691528 0.21607276 0.36309910 0.58880680 0.04780954 0.12449445 0.59880472 0.75402581 0.33411747 0.17689588 0.04102537 0.08431748 0.17860592 0.71456240 0.85392965 0.59333624 0.52766433 0.61444700 0.59016090 0.21215872 0.83411659 0.17808257 0.54132787 0.58427274 0.17699729 0.21601138 0.86181141 0.59011857 0.04486993 0.59339787 0.59439989 0.74345516 0.83415222 0.17696794 0.04091027 0.58425165 0.17828941 0.71475431 0.01104404 0.59342601 0.15133319 0.93332091 0.17476931 0.60151138 0.18288279 0.17335012 0.15586393 0.26226488 0.59390248 0.10650965 0.02633894 0.62221460 0.73630953 0.93303848 0.17343928 0.10115461 0.18363463 0.17504256 0.65453716 0.93767951 0.62241337 0.51787313 0.51315985 0.59410848 0.15294835 0.43345225 0.17455032 0.60123175 0.68314110 0.17350896 0.15573384 0.76151389 0.59430947 0.10476086 0.43303141 0.17343748 0.10126661 0.68352535 0.17490406 0.65462208 0.43822604 0.72551465 0.65006438 0.44782951 0.68345031 0.64464541 0.79748616 0.67478186 0.71776248 0.36702396 0.67966690 0.39293878 0.56024456 0.67924949 0.88032833 0.12401532 0.66778650 0.54604004 0.45651872 0.78654152 0.63714400 0.58139843 0.76460397 0.51357865 position of ions in cartesian coordinates (Angst): 6.50190892 7.78262096 0.68353817 6.50409367 9.75740355 4.82142751 0.75446139 7.77857890 2.09387047 0.75482110 9.70910750 3.44809882 6.56003852 13.69909278 4.73476075 0.79305453 13.61188125 3.33275266 6.51817592 11.62271034 0.70016632 6.47735505 5.80878963 4.79164227 0.76256734 11.60993150 2.09215179 0.72928489 5.79025034 3.40339718 2.53983809 16.64919340 5.72680364 6.50603957 7.79414767 6.11917595 6.51005419 9.72350443 10.17676422 0.75929650 7.81019967 7.51934138 0.76182126 9.78984084 8.80298557 6.52321510 13.62107592 10.28775792 0.78393406 13.71390759 8.94132504 6.51338396 11.74960853 6.10050617 6.47699780 5.78848232 10.21481395 0.75904477 11.78411421 7.51542903 0.73063329 5.81277622 8.82965607 2.66935751 7.77694764 0.68328653 2.67381705 9.75978750 4.81553507 4.58500446 7.78266452 2.09454498 4.59183696 9.71755530 3.44518240 2.71205094 13.68026908 4.71211705 4.64577016 13.63475916 3.34824333 2.68803302 11.59766197 0.73000574 2.64539055 5.80855941 4.79011758 4.61393059 11.62563197 2.09680141 4.56122073 5.79188768 3.40357805 2.67178112 7.79578020 6.11462170 2.67564784 9.71685275 10.17994810 4.58740761 7.79814390 7.51467627 4.59226073 9.76980173 8.80577519 2.69168273 13.58816883 10.32228706 4.59003996 13.66760269 8.93188546 2.67393790 11.74584126 6.10515167 2.64506043 5.78619992 10.21598264 4.59401328 11.75296679 7.50720658 4.56035595 5.80658473 8.82959234 4.57573364 16.68724931 8.05504102 2.71254483 15.02121083 5.66010333 0.84854142 14.93652863 2.29629824 2.56142075 4.50941982 5.86437940 0.64365396 4.48059176 2.34163668 2.78246471 14.91223878 0.51812442 0.95401342 15.16544810 8.17157375 2.56037558 4.48010044 0.44460260 0.64613328 4.52340925 7.74389852 6.54374830 15.02695228 5.71843554 4.70856881 14.94653299 2.29921921 6.39191884 4.51015478 5.86651087 4.47734043 4.48266877 2.34097149 6.60414702 14.94546093 0.48626710 4.54726722 15.05389049 8.05701687 6.39219188 4.48192544 0.44335523 4.47717882 4.51539326 7.74597829 0.08463158 15.02922581 1.64003713 7.15213147 4.42624250 6.51873522 1.40144911 4.39029981 1.68913793 2.00976200 15.04129299 1.15427277 0.20183793 15.75833140 7.97957782 7.14996718 4.39255789 1.09623881 1.40721053 4.43316288 7.09338938 7.18553185 15.76336549 5.61232576 3.93239525 15.04651019 1.65754104 3.32158794 4.42069631 6.51570480 5.23497856 4.39432262 1.68772811 5.83555709 15.05160050 1.13532068 3.31836300 4.39251231 1.09745258 5.23792311 4.42965520 7.09430968 3.35816997 18.37452913 7.04491670 3.43176232 17.30919924 6.98618992 6.11121619 17.08966034 7.77857861 2.81254131 17.21337984 4.25837972 4.29321009 17.20280843 9.54034700 0.95034180 16.91249446 5.91757788 3.49834860 19.92010784 6.90489519 4.45531431 19.36451307 5.56578536 -------------------------------------------------------------------------------------------------------- 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 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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 2361 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 : 1696 total energy-change (2. order) : 0.2098188E+04 (-0.1159943E+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 = 22482.17711963 -Hartree energ DENC = -36665.40863620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73524655 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01074575 eigenvalues EBANDS = -528.41359990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.18822872 eV energy without entropy = 2098.17748297 energy(sigma->0) = 2098.18464680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2236929E+04 (-0.2146185E+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 = 22482.17711963 -Hartree energ DENC = -36665.40863620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73524655 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00428198 eigenvalues EBANDS = -2765.33663290 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.74126805 eV energy without entropy = -138.74555003 energy(sigma->0) = -138.74269538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3248133E+03 (-0.3192987E+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 = 22482.17711963 -Hartree energ DENC = -36665.40863620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73524655 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03142863 eigenvalues EBANDS = -3090.11423906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.55458483 eV energy without entropy = -463.52315620 energy(sigma->0) = -463.54410862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1310027E+02 (-0.1305460E+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 = 22482.17711963 -Hartree energ DENC = -36665.40863620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73524655 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02959468 eigenvalues EBANDS = -3103.21633990 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.65485172 eV energy without entropy = -476.62525703 energy(sigma->0) = -476.64498682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4509866E+00 (-0.4507797E+00) number of electron 325.9999908 magnetization augmentation part 12.3331928 magnetization Broyden mixing: rms(total) = 0.43290E+01 rms(broyden)= 0.43260E+01 rms(prec ) = 0.45313E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -36665.40863620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.73524655 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02955174 eigenvalues EBANDS = -3103.66736944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.10583831 eV energy without entropy = -477.07628657 energy(sigma->0) = -477.09598773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2311651E+02 (-0.1487567E+02) number of electron 325.9999957 magnetization augmentation part 7.8898569 magnetization Broyden mixing: rms(total) = 0.41655E+01 rms(broyden)= 0.41634E+01 rms(prec ) = 0.45695E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5304 0.5304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37056.44372996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.89133987 PAW double counting = 19957.57845405 -19289.11604932 entropy T*S EENTRO = 0.01886858 eigenvalues EBANDS = -2709.97720265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.98932560 eV energy without entropy = -454.00819418 energy(sigma->0) = -453.99561513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.5098500E+00 (-0.8249809E+01) number of electron 325.9999927 magnetization augmentation part 9.6071742 magnetization Broyden mixing: rms(total) = 0.21864E+01 rms(broyden)= 0.21834E+01 rms(prec ) = 0.23244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7595 1.1597 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37090.47649590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.42052990 PAW double counting = 23503.17880598 -22832.77583069 entropy T*S EENTRO = -0.02026658 eigenvalues EBANDS = -2675.86521210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.47947556 eV energy without entropy = -453.45920898 energy(sigma->0) = -453.47272003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6645566E+01 (-0.9934936E+00) number of electron 325.9999930 magnetization augmentation part 9.6508611 magnetization Broyden mixing: rms(total) = 0.13567E+01 rms(broyden)= 0.13565E+01 rms(prec ) = 0.14928E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1082 0.4007 0.9471 1.9769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37139.17472878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.25262858 PAW double counting = 29046.75712667 -28377.31476215 entropy T*S EENTRO = -0.01558125 eigenvalues EBANDS = -2624.39758660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.83390970 eV energy without entropy = -446.81832844 energy(sigma->0) = -446.82871595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.4260418E+00 (-0.2500819E+01) number of electron 325.9999934 magnetization augmentation part 8.8352442 magnetization Broyden mixing: rms(total) = 0.11914E+01 rms(broyden)= 0.11816E+01 rms(prec ) = 0.12415E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 1.9561 0.9644 0.3848 0.2434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37165.83000466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56111164 PAW double counting = 34762.19805498 -34093.90619467 entropy T*S EENTRO = 0.04934344 eigenvalues EBANDS = -2603.39125605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.25995147 eV energy without entropy = -447.30929492 energy(sigma->0) = -447.27639929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8104345E+00 (-0.3246535E+00) number of electron 325.9999939 magnetization augmentation part 8.7984504 magnetization Broyden mixing: rms(total) = 0.10896E+01 rms(broyden)= 0.10891E+01 rms(prec ) = 0.11473E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8672 1.8722 0.9625 0.4015 0.5498 0.5498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37166.46216119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58382082 PAW double counting = 34862.56361833 -34194.01362170 entropy T*S EENTRO = 0.02673601 eigenvalues EBANDS = -2602.20690310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.44951699 eV energy without entropy = -446.47625300 energy(sigma->0) = -446.45842899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.9442627E+00 (-0.6288457E-01) number of electron 325.9999934 magnetization augmentation part 8.8665699 magnetization Broyden mixing: rms(total) = 0.89947E+00 rms(broyden)= 0.89916E+00 rms(prec ) = 0.95240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9924 1.4102 1.4102 1.4291 0.8642 0.4354 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37165.75495392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.22748079 PAW double counting = 34416.11771510 -33747.15727187 entropy T*S EENTRO = 0.00772975 eigenvalues EBANDS = -2602.00494798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50525431 eV energy without entropy = -445.51298406 energy(sigma->0) = -445.50783089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1253218E+00 (-0.4824373E+00) number of electron 325.9999931 magnetization augmentation part 9.6808781 magnetization Broyden mixing: rms(total) = 0.11897E+01 rms(broyden)= 0.11795E+01 rms(prec ) = 0.13065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9632 2.2568 0.8612 0.8612 0.9918 0.9918 0.3897 0.3897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37173.79518556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.43772554 PAW double counting = 33455.90172568 -32786.05700886 entropy T*S EENTRO = -0.01071464 eigenvalues EBANDS = -2593.91546850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37993250 eV energy without entropy = -445.36921787 energy(sigma->0) = -445.37636096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.9647739E+00 (-0.1303852E+00) number of electron 325.9999939 magnetization augmentation part 8.9642980 magnetization Broyden mixing: rms(total) = 0.53065E+00 rms(broyden)= 0.51415E+00 rms(prec ) = 0.56223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8887 2.3534 0.9807 0.9807 0.8213 0.8213 0.4230 0.4230 0.3058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37174.14566668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97455518 PAW double counting = 34681.04114091 -34011.53454945 entropy T*S EENTRO = 0.01564735 eigenvalues EBANDS = -2593.82527971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41515856 eV energy without entropy = -444.43080591 energy(sigma->0) = -444.42037435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.1724947E+00 (-0.2518650E-01) number of electron 325.9999938 magnetization augmentation part 9.0246745 magnetization Broyden mixing: rms(total) = 0.29898E+00 rms(broyden)= 0.29888E+00 rms(prec ) = 0.32701E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 2.2997 1.2907 1.2907 0.9771 0.5909 0.5909 0.6018 0.3849 0.3849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37177.77059214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.97563689 PAW double counting = 34691.28691064 -34021.74880725 entropy T*S EENTRO = -0.02558174 eigenvalues EBANDS = -2590.01922407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24266384 eV energy without entropy = -444.21708210 energy(sigma->0) = -444.23413659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4419012E-01 (-0.5332360E-01) number of electron 325.9999935 magnetization augmentation part 9.2097191 magnetization Broyden mixing: rms(total) = 0.15175E+00 rms(broyden)= 0.14702E+00 rms(prec ) = 0.15901E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 2.4551 1.6073 1.6073 1.0233 1.0233 0.7057 0.5709 0.5709 0.3863 0.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37181.53310421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90950448 PAW double counting = 34641.33537043 -33971.71368698 entropy T*S EENTRO = -0.04595096 eigenvalues EBANDS = -2586.20960031 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19847372 eV energy without entropy = -444.15252276 energy(sigma->0) = -444.18315673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4208424E-01 (-0.4473424E-02) number of electron 325.9999937 magnetization augmentation part 9.0928576 magnetization Broyden mixing: rms(total) = 0.15952E+00 rms(broyden)= 0.15842E+00 rms(prec ) = 0.17371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 2.5558 1.5320 1.5320 1.1453 1.1453 0.7205 0.7205 0.5486 0.5486 0.3872 0.3872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37186.81431323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19246691 PAW double counting = 34848.88839791 -34179.32953061 entropy T*S EENTRO = -0.01919319 eigenvalues EBANDS = -2581.21737958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24055795 eV energy without entropy = -444.22136476 energy(sigma->0) = -444.23416022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.1680154E-01 (-0.1734349E-02) number of electron 325.9999936 magnetization augmentation part 9.1852685 magnetization Broyden mixing: rms(total) = 0.87099E-01 rms(broyden)= 0.84948E-01 rms(prec ) = 0.94732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0088 2.3989 2.1285 1.2273 1.2273 1.1956 0.8682 0.6045 0.6045 0.5369 0.5369 0.3883 0.3883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37189.41156018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22104156 PAW double counting = 34840.07878148 -34170.48617509 entropy T*S EENTRO = -0.04483862 eigenvalues EBANDS = -2578.63999939 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22375641 eV energy without entropy = -444.17891779 energy(sigma->0) = -444.20881020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.8587010E-02 (-0.4619449E-03) number of electron 325.9999936 magnetization augmentation part 9.1818048 magnetization Broyden mixing: rms(total) = 0.67565E-01 rms(broyden)= 0.67540E-01 rms(prec ) = 0.75289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 2.5893 1.7776 1.7776 1.0623 1.0623 0.9317 0.9317 0.7061 0.7061 0.5562 0.5562 0.3878 0.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37189.99413090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22078779 PAW double counting = 34825.06476678 -34155.46660627 entropy T*S EENTRO = -0.04164657 eigenvalues EBANDS = -2578.07450807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23234342 eV energy without entropy = -444.19069685 energy(sigma->0) = -444.21846123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.7142023E-03 (-0.4377952E-03) number of electron 325.9999936 magnetization augmentation part 9.1291614 magnetization Broyden mixing: rms(total) = 0.58911E-01 rms(broyden)= 0.57765E-01 rms(prec ) = 0.63289E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0973 2.4874 2.1698 2.1698 1.2632 1.2632 1.0305 1.0305 0.6725 0.6725 0.7562 0.5352 0.5352 0.3878 0.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37190.59222579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28388032 PAW double counting = 34862.03393026 -34192.46129379 entropy T*S EENTRO = -0.02249835 eigenvalues EBANDS = -2577.53241569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23162922 eV energy without entropy = -444.20913086 energy(sigma->0) = -444.22412977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2912198E-03 (-0.2256757E-03) number of electron 325.9999936 magnetization augmentation part 9.1542652 magnetization Broyden mixing: rms(total) = 0.80867E-02 rms(broyden)= 0.72544E-02 rms(prec ) = 0.84405E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0687 2.8269 2.0553 1.4720 1.4720 1.1621 1.1621 1.1721 0.6849 0.6849 0.7423 0.7423 0.5389 0.5389 0.3878 0.3878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37191.49400173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28502153 PAW double counting = 34848.96746316 -34179.39289686 entropy T*S EENTRO = -0.03097693 eigenvalues EBANDS = -2576.62552344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23192044 eV energy without entropy = -444.20094351 energy(sigma->0) = -444.22159479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1745689E-02 (-0.3736302E-04) number of electron 325.9999936 magnetization augmentation part 9.1530916 magnetization Broyden mixing: rms(total) = 0.58528E-02 rms(broyden)= 0.58492E-02 rms(prec ) = 0.67302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 2.9715 2.2264 1.3007 1.3007 1.3860 1.3860 1.1345 0.8833 0.8833 0.7998 0.6639 0.6639 0.3878 0.3878 0.5343 0.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37191.86969723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29540242 PAW double counting = 34854.50707105 -34184.93523217 entropy T*S EENTRO = -0.03004937 eigenvalues EBANDS = -2576.26015465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23366613 eV energy without entropy = -444.20361675 energy(sigma->0) = -444.22364967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1015824E-02 (-0.2342414E-04) number of electron 325.9999936 magnetization augmentation part 9.1559670 magnetization Broyden mixing: rms(total) = 0.64066E-02 rms(broyden)= 0.63589E-02 rms(prec ) = 0.74448E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1260 2.9737 2.0194 2.0194 1.5139 1.5139 1.2971 1.2971 0.8173 0.8173 0.9005 0.7925 0.6667 0.6667 0.3878 0.3878 0.5351 0.5351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37192.48230927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30559189 PAW double counting = 34862.01480788 -34192.45108286 entropy T*S EENTRO = -0.03122946 eigenvalues EBANDS = -2575.64945397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23468195 eV energy without entropy = -444.20345249 energy(sigma->0) = -444.22427213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1205192E-02 (-0.1645087E-04) number of electron 325.9999936 magnetization augmentation part 9.1563791 magnetization Broyden mixing: rms(total) = 0.75382E-02 rms(broyden)= 0.75336E-02 rms(prec ) = 0.84706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1797 2.8447 2.8447 2.4453 1.3114 1.3114 1.2821 1.2821 1.2893 0.9071 0.9071 0.8144 0.8144 0.6675 0.6675 0.3878 0.3878 0.5349 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37193.05469087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31292193 PAW double counting = 34867.51900154 -34197.96332453 entropy T*S EENTRO = -0.03119806 eigenvalues EBANDS = -2575.07759099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23588714 eV energy without entropy = -444.20468909 energy(sigma->0) = -444.22548779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.8213372E-03 (-0.1249103E-04) number of electron 325.9999936 magnetization augmentation part 9.1545671 magnetization Broyden mixing: rms(total) = 0.33367E-02 rms(broyden)= 0.33125E-02 rms(prec ) = 0.37440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2320 4.1526 2.5250 2.2672 1.5005 1.5005 1.2684 1.2684 1.4089 0.9510 0.9510 0.6666 0.6666 0.8248 0.8248 0.7858 0.3878 0.3878 0.5349 0.5349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37193.64825875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32175837 PAW double counting = 34872.13293974 -34202.58235095 entropy T*S EENTRO = -0.03051846 eigenvalues EBANDS = -2574.48927227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23670848 eV energy without entropy = -444.20619002 energy(sigma->0) = -444.22653566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) :-0.5175124E-03 (-0.8674078E-05) number of electron 325.9999936 magnetization augmentation part 9.1518900 magnetization Broyden mixing: rms(total) = 0.38200E-02 rms(broyden)= 0.37640E-02 rms(prec ) = 0.40953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 4.4190 2.7126 1.9346 1.5634 1.2582 1.2582 1.4013 1.4013 1.1488 1.1488 0.8597 0.8597 0.6676 0.6676 0.7821 0.7821 0.3878 0.3878 0.5350 0.5350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37194.09016950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32889036 PAW double counting = 34877.91192695 -34208.36267479 entropy T*S EENTRO = -0.02965350 eigenvalues EBANDS = -2574.05453934 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23722599 eV energy without entropy = -444.20757249 energy(sigma->0) = -444.22734149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1475610E-03 (-0.1932672E-05) number of electron 325.9999936 magnetization augmentation part 9.1542933 magnetization Broyden mixing: rms(total) = 0.29877E-02 rms(broyden)= 0.29524E-02 rms(prec ) = 0.32455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2864 4.7551 2.8057 2.4560 1.6149 1.6149 1.3023 1.3023 1.2152 1.2152 1.2088 0.8679 0.8679 0.9004 0.9004 0.8089 0.6671 0.6671 0.3878 0.3878 0.5350 0.5350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37194.18672068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32617828 PAW double counting = 34876.41156951 -34206.86124796 entropy T*S EENTRO = -0.03058638 eigenvalues EBANDS = -2573.95556015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23737355 eV energy without entropy = -444.20678718 energy(sigma->0) = -444.22717809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.1006688E-03 (-0.1611444E-05) number of electron 325.9999936 magnetization augmentation part 9.1529046 magnetization Broyden mixing: rms(total) = 0.11414E-02 rms(broyden)= 0.11131E-02 rms(prec ) = 0.11887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3261 5.7298 2.8363 2.1508 2.1508 1.5124 1.3297 1.3297 1.2226 1.2226 1.1421 0.9985 0.9985 0.6671 0.6671 0.3878 0.3878 0.5350 0.5350 0.8714 0.8714 0.8142 0.8142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37194.25528464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32606498 PAW double counting = 34876.20560904 -34206.65475579 entropy T*S EENTRO = -0.03004557 eigenvalues EBANDS = -2573.88805608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23747422 eV energy without entropy = -444.20742865 energy(sigma->0) = -444.22745903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.7508213E-04 (-0.5918786E-06) number of electron 325.9999936 magnetization augmentation part 9.1532065 magnetization Broyden mixing: rms(total) = 0.59124E-03 rms(broyden)= 0.59103E-03 rms(prec ) = 0.62578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3694 6.3234 3.1150 2.2610 2.2610 1.5496 1.4088 1.4088 1.1938 1.1938 1.1168 1.1168 1.0176 1.0176 0.6671 0.6671 0.5350 0.5350 0.3878 0.3878 0.8570 0.8570 0.8096 0.8096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37194.30258261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32430817 PAW double counting = 34874.49943500 -34204.94679602 entropy T*S EENTRO = -0.03014627 eigenvalues EBANDS = -2573.84076140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23754930 eV energy without entropy = -444.20740304 energy(sigma->0) = -444.22750055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3198160E-04 (-0.3049886E-06) number of electron 325.9999936 magnetization augmentation part 9.1531142 magnetization Broyden mixing: rms(total) = 0.49421E-03 rms(broyden)= 0.49249E-03 rms(prec ) = 0.53809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 6.7207 3.2127 2.3788 2.3788 1.5786 1.5786 1.2449 1.2449 1.1709 1.1709 1.1795 1.1795 1.1786 0.6671 0.6671 0.3878 0.3878 0.5350 0.5350 0.8619 0.8619 0.8311 0.8311 0.7482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37194.32384932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32349524 PAW double counting = 34873.50147531 -34203.94802814 entropy T*S EENTRO = -0.03007823 eigenvalues EBANDS = -2573.81958998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23758129 eV energy without entropy = -444.20750305 energy(sigma->0) = -444.22755521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2224342E-04 (-0.3212404E-06) number of electron 325.9999936 magnetization augmentation part 9.1529712 magnetization Broyden mixing: rms(total) = 0.81766E-03 rms(broyden)= 0.81620E-03 rms(prec ) = 0.89477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 7.1254 2.8116 2.8116 2.7422 1.6550 1.6550 1.1928 1.1928 1.2791 1.2791 1.0480 1.0480 0.6671 0.6671 0.3878 0.3878 0.5350 0.5350 1.1177 0.9582 0.9582 0.8596 0.8596 0.7970 0.7970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37194.33698992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32329306 PAW double counting = 34872.67278484 -34203.11901807 entropy T*S EENTRO = -0.03002281 eigenvalues EBANDS = -2573.80664446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23760353 eV energy without entropy = -444.20758072 energy(sigma->0) = -444.22759593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9486641E-05 (-0.6330226E-07) number of electron 325.9999936 magnetization augmentation part 9.1529712 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22482.17711963 -Hartree energ DENC = -37194.34212947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32306854 PAW double counting = 34872.35187663 -34202.79784258 entropy T*S EENTRO = -0.03001123 eigenvalues EBANDS = -2573.80156873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23761302 eV energy without entropy = -444.20760178 energy(sigma->0) = -444.22760927 -------------------------------------------------------------------------------------------------------- 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 -89.6826 2 -89.7126 3 -89.6787 4 -89.6869 5 -89.8091 6 -89.8310 7 -89.5533 8 -90.0269 9 -89.5519 10 -90.0187 11 -90.4307 12 -89.6531 13 -89.6932 14 -89.6648 15 -89.7339 16 -89.7995 17 -89.7852 18 -89.6604 19 -90.0213 20 -89.6691 21 -90.0290 22 -89.6760 23 -89.7282 24 -89.6810 25 -89.6842 26 -89.9335 27 -89.8152 28 -89.5214 29 -90.0293 30 -89.5457 31 -90.0206 32 -89.6619 33 -89.6890 34 -89.6605 35 -89.7319 36 -89.7490 37 -89.9050 38 -89.6806 39 -90.0155 40 -89.6928 41 -90.0265 42 -90.3536 43 -76.5321 44 -76.6356 45 -76.8144 46 -76.8189 47 -76.5690 48 -76.3491 49 -76.8162 50 -76.8179 51 -76.3423 52 -76.5911 53 -76.8102 54 -76.8187 55 -76.6327 56 -76.4891 57 -76.8218 58 -76.8112 59 -39.8222 60 -40.1244 61 -40.1563 62 -39.7917 63 -40.2482 64 -40.1564 65 -40.1261 66 -40.1414 67 -39.7499 68 -40.1305 69 -40.1538 70 -39.7949 71 -40.1534 72 -40.1206 73 -37.9430 74 -68.0926 75 -80.7048 76 -80.4496 77 -80.4590 78 -80.9414 79 -79.3864 80 -78.9777 E-fermi : -0.6996 XC(G=0): -5.5525 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2059 2.00000 2 -25.0305 2.00000 3 -24.5123 2.00000 4 -24.4690 2.00000 5 -23.0927 2.00000 6 -21.5539 2.00000 7 -21.5105 2.00000 8 -21.4202 2.00000 9 -21.0234 2.00000 10 -21.0233 2.00000 11 -21.0200 2.00000 12 -21.0172 2.00000 13 -20.8352 2.00000 14 -20.8247 2.00000 15 -20.7097 2.00000 16 -20.6949 2.00000 17 -20.6152 2.00000 18 -20.5897 2.00000 19 -20.5846 2.00000 20 -20.5362 2.00000 21 -20.5233 2.00000 22 -20.2638 2.00000 23 -16.1276 2.00000 24 -12.1963 2.00000 25 -11.5174 2.00000 26 -11.2006 2.00000 27 -11.1209 2.00000 28 -10.7844 2.00000 29 -10.7766 2.00000 30 -10.5680 2.00000 31 -10.4730 2.00000 32 -10.2876 2.00000 33 -10.2518 2.00000 34 -10.1580 2.00000 35 -10.1418 2.00000 36 -10.0605 2.00000 37 -10.0452 2.00000 38 -9.9141 2.00000 39 -9.8901 2.00000 40 -9.8722 2.00000 41 -9.5730 2.00000 42 -9.5339 2.00000 43 -9.4736 2.00000 44 -9.4617 2.00000 45 -9.3324 2.00000 46 -9.2059 2.00000 47 -9.1357 2.00000 48 -9.0013 2.00000 49 -8.9147 2.00000 50 -8.7321 2.00000 51 -8.6859 2.00000 52 -8.5527 2.00000 53 -8.5106 2.00000 54 -8.3116 2.00000 55 -8.1925 2.00000 56 -8.0157 2.00000 57 -7.9485 2.00000 58 -7.8224 2.00000 59 -7.6534 2.00000 60 -7.6328 2.00000 61 -7.5223 2.00000 62 -7.4780 2.00000 63 -7.4218 2.00000 64 -7.4163 2.00000 65 -7.0105 2.00000 66 -6.9697 2.00000 67 -6.9266 2.00000 68 -6.9117 2.00000 69 -6.8370 2.00000 70 -6.8019 2.00000 71 -6.7429 2.00000 72 -6.7327 2.00000 73 -6.6558 2.00000 74 -6.6288 2.00000 75 -6.5811 2.00000 76 -6.5000 2.00000 77 -6.3731 2.00000 78 -6.2291 2.00000 79 -6.1587 2.00000 80 -6.0887 2.00000 81 -5.8943 2.00000 82 -5.7539 2.00000 83 -5.6817 2.00000 84 -5.6548 2.00000 85 -5.5764 2.00000 86 -5.5568 2.00000 87 -5.5427 2.00000 88 -5.5400 2.00000 89 -5.4895 2.00000 90 -5.4252 2.00000 91 -5.4067 2.00000 92 -5.2339 2.00000 93 -5.2182 2.00000 94 -5.0947 2.00000 95 -5.0272 2.00000 96 -4.9314 2.00000 97 -4.8651 2.00000 98 -4.8522 2.00000 99 -4.8393 2.00000 100 -4.8364 2.00000 101 -4.7385 2.00000 102 -4.6779 2.00000 103 -4.6283 2.00000 104 -4.5882 2.00000 105 -4.5517 2.00000 106 -4.5306 2.00000 107 -4.4871 2.00000 108 -4.4713 2.00000 109 -4.4397 2.00000 110 -4.4036 2.00000 111 -4.3908 2.00000 112 -4.3479 2.00000 113 -4.2883 2.00000 114 -4.2675 2.00000 115 -4.2501 2.00000 116 -4.2128 2.00000 117 -4.1017 2.00000 118 -4.0460 2.00000 119 -3.9669 2.00000 120 -3.9632 2.00000 121 -3.9250 2.00000 122 -3.9166 2.00000 123 -3.8336 2.00000 124 -3.6083 2.00000 125 -3.5805 2.00000 126 -3.5605 2.00000 127 -3.5452 2.00000 128 -3.5351 2.00000 129 -3.4525 2.00000 130 -3.3833 2.00000 131 -3.3648 2.00000 132 -3.3255 2.00000 133 -3.3176 2.00000 134 -3.2864 2.00000 135 -3.2493 2.00000 136 -3.0300 2.00000 137 -2.9891 2.00000 138 -2.4937 2.00000 139 -2.4680 2.00000 140 -2.3997 2.00000 141 -2.3393 2.00000 142 -2.2908 2.00000 143 -2.1689 2.00000 144 -2.1652 2.00000 145 -2.1544 2.00000 146 -2.1251 2.00000 147 -2.0824 2.00000 148 -2.0806 2.00000 149 -2.0528 2.00000 150 -2.0043 2.00000 151 -1.9658 2.00000 152 -1.9610 2.00000 153 -1.9082 2.00000 154 -1.8009 2.00000 155 -1.7822 2.00000 156 -1.7033 2.00000 157 -1.6349 2.00000 158 -1.5860 2.00000 159 -1.4857 2.00000 160 -1.2856 2.00027 161 -1.0301 2.04132 162 -0.8085 1.78701 163 -0.6456 0.56052 164 -0.4932 -0.05629 165 0.4710 -0.00000 166 0.7934 -0.00000 167 0.7975 -0.00000 168 0.8665 -0.00000 169 0.8681 -0.00000 170 0.8754 -0.00000 171 1.0483 -0.00000 172 1.0732 -0.00000 173 1.1090 -0.00000 174 1.1612 -0.00000 175 1.2175 -0.00000 176 1.3704 -0.00000 177 1.3855 -0.00000 178 1.5321 -0.00000 179 1.7202 -0.00000 180 1.7425 -0.00000 181 1.8625 -0.00000 182 1.8654 -0.00000 183 2.2261 -0.00000 184 2.2406 -0.00000 185 2.3064 -0.00000 186 2.3848 -0.00000 187 2.3927 -0.00000 188 2.4389 -0.00000 189 2.5613 -0.00000 190 2.6040 -0.00000 191 2.6261 -0.00000 192 2.6451 -0.00000 193 2.6744 -0.00000 194 2.7094 -0.00000 195 2.7154 -0.00000 196 2.9728 -0.00000 197 2.9779 -0.00000 198 3.0485 -0.00000 199 3.1478 -0.00000 200 3.3090 -0.00000 201 3.3372 -0.00000 202 3.3420 -0.00000 203 3.3604 -0.00000 204 3.3692 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2046 2.00000 2 -25.0307 2.00000 3 -24.5117 2.00000 4 -24.4685 2.00000 5 -23.0925 2.00000 6 -21.3971 2.00000 7 -21.3950 2.00000 8 -21.3639 2.00000 9 -21.3619 2.00000 10 -21.2633 2.00000 11 -21.2279 2.00000 12 -20.7084 2.00000 13 -20.7047 2.00000 14 -20.7034 2.00000 15 -20.6717 2.00000 16 -20.6646 2.00000 17 -20.6625 2.00000 18 -20.6561 2.00000 19 -20.5746 2.00000 20 -20.5377 2.00000 21 -20.4400 2.00000 22 -20.4056 2.00000 23 -16.1270 2.00000 24 -11.6680 2.00000 25 -11.6630 2.00000 26 -11.0520 2.00000 27 -11.0264 2.00000 28 -10.8255 2.00000 29 -10.7772 2.00000 30 -10.6648 2.00000 31 -10.6530 2.00000 32 -10.5933 2.00000 33 -10.4685 2.00000 34 -10.4064 2.00000 35 -10.3492 2.00000 36 -10.1999 2.00000 37 -10.1395 2.00000 38 -10.1223 2.00000 39 -10.0799 2.00000 40 -9.6224 2.00000 41 -9.5901 2.00000 42 -9.5166 2.00000 43 -9.4455 2.00000 44 -9.3981 2.00000 45 -9.3171 2.00000 46 -9.2367 2.00000 47 -9.2326 2.00000 48 -9.1851 2.00000 49 -9.1438 2.00000 50 -8.5728 2.00000 51 -8.5224 2.00000 52 -8.4919 2.00000 53 -8.2940 2.00000 54 -8.2901 2.00000 55 -8.2065 2.00000 56 -8.1218 2.00000 57 -7.9171 2.00000 58 -7.8621 2.00000 59 -7.6405 2.00000 60 -7.3851 2.00000 61 -7.3754 2.00000 62 -7.3278 2.00000 63 -7.3093 2.00000 64 -7.2114 2.00000 65 -7.1916 2.00000 66 -7.0410 2.00000 67 -6.9046 2.00000 68 -6.8304 2.00000 69 -6.7509 2.00000 70 -6.6973 2.00000 71 -6.5599 2.00000 72 -6.4769 2.00000 73 -6.4690 2.00000 74 -6.3551 2.00000 75 -6.2126 2.00000 76 -5.9640 2.00000 77 -5.8816 2.00000 78 -5.8444 2.00000 79 -5.7930 2.00000 80 -5.7517 2.00000 81 -5.7367 2.00000 82 -5.6901 2.00000 83 -5.6565 2.00000 84 -5.5816 2.00000 85 -5.5398 2.00000 86 -5.5248 2.00000 87 -5.4684 2.00000 88 -5.3937 2.00000 89 -5.2997 2.00000 90 -5.2826 2.00000 91 -5.2454 2.00000 92 -5.2181 2.00000 93 -5.1925 2.00000 94 -5.1672 2.00000 95 -5.1093 2.00000 96 -5.0381 2.00000 97 -5.0016 2.00000 98 -4.8638 2.00000 99 -4.8620 2.00000 100 -4.8326 2.00000 101 -4.8099 2.00000 102 -4.7982 2.00000 103 -4.7595 2.00000 104 -4.7379 2.00000 105 -4.7057 2.00000 106 -4.6886 2.00000 107 -4.5500 2.00000 108 -4.5304 2.00000 109 -4.5018 2.00000 110 -4.4226 2.00000 111 -4.4152 2.00000 112 -4.3642 2.00000 113 -4.3345 2.00000 114 -4.3172 2.00000 115 -4.2279 2.00000 116 -4.1835 2.00000 117 -4.1460 2.00000 118 -4.1247 2.00000 119 -4.0617 2.00000 120 -4.0283 2.00000 121 -3.9227 2.00000 122 -3.8945 2.00000 123 -3.8114 2.00000 124 -3.7884 2.00000 125 -3.7414 2.00000 126 -3.6867 2.00000 127 -3.6690 2.00000 128 -3.6518 2.00000 129 -3.5444 2.00000 130 -3.5240 2.00000 131 -3.4824 2.00000 132 -3.3681 2.00000 133 -3.2780 2.00000 134 -3.2374 2.00000 135 -3.1880 2.00000 136 -3.1713 2.00000 137 -3.0928 2.00000 138 -3.0894 2.00000 139 -2.9374 2.00000 140 -2.9187 2.00000 141 -2.9101 2.00000 142 -2.8624 2.00000 143 -2.7415 2.00000 144 -2.7071 2.00000 145 -2.5309 2.00000 146 -2.4597 2.00000 147 -2.3342 2.00000 148 -2.1708 2.00000 149 -2.1663 2.00000 150 -2.0553 2.00000 151 -2.0533 2.00000 152 -2.0048 2.00000 153 -1.9993 2.00000 154 -1.9584 2.00000 155 -1.8789 2.00000 156 -1.8754 2.00000 157 -1.7741 2.00000 158 -1.7637 2.00000 159 -1.7352 2.00000 160 -1.6829 2.00000 161 -1.6453 2.00000 162 -1.5464 2.00000 163 -1.5159 2.00000 164 -0.6449 0.55566 165 0.5372 -0.00000 166 0.5481 -0.00000 167 1.0107 -0.00000 168 1.0129 -0.00000 169 1.7111 -0.00000 170 1.7322 -0.00000 171 1.7747 -0.00000 172 1.7794 -0.00000 173 1.7961 -0.00000 174 1.8155 -0.00000 175 1.9492 -0.00000 176 1.9603 -0.00000 177 2.1523 -0.00000 178 2.1607 -0.00000 179 2.3614 -0.00000 180 2.3651 -0.00000 181 2.4155 -0.00000 182 2.4289 -0.00000 183 2.5283 -0.00000 184 2.5360 -0.00000 185 2.5453 -0.00000 186 2.5558 -0.00000 187 2.5730 -0.00000 188 2.5851 -0.00000 189 2.7635 -0.00000 190 2.7709 -0.00000 191 2.8007 -0.00000 192 2.8117 -0.00000 193 2.9659 -0.00000 194 3.0015 -0.00000 195 3.4976 -0.00000 196 3.5055 -0.00000 197 3.5806 -0.00000 198 3.5885 -0.00000 199 3.6591 -0.00000 200 3.6636 -0.00000 201 3.6830 -0.00000 202 3.6868 -0.00000 203 3.7791 -0.00000 204 3.7983 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -25.2053 2.00000 2 -25.0300 2.00000 3 -24.5120 2.00000 4 -24.4687 2.00000 5 -23.0924 2.00000 6 -21.5373 2.00000 7 -21.5279 2.00000 8 -21.4198 2.00000 9 -21.0230 2.00000 10 -21.0228 2.00000 11 -21.0205 2.00000 12 -21.0173 2.00000 13 -20.8352 2.00000 14 -20.8246 2.00000 15 -20.7091 2.00000 16 -20.6997 2.00000 17 -20.6151 2.00000 18 -20.5878 2.00000 19 -20.5628 2.00000 20 -20.5434 2.00000 21 -20.5305 2.00000 22 -20.2658 2.00000 23 -16.1276 2.00000 24 -11.9467 2.00000 25 -11.9170 2.00000 26 -11.3044 2.00000 27 -11.2693 2.00000 28 -10.6799 2.00000 29 -10.6225 2.00000 30 -10.3304 2.00000 31 -10.2298 2.00000 32 -10.1705 2.00000 33 -10.1689 2.00000 34 -10.1065 2.00000 35 -10.0455 2.00000 36 -10.0012 2.00000 37 -9.9875 2.00000 38 -9.9659 2.00000 39 -9.9216 2.00000 40 -9.9007 2.00000 41 -9.8836 2.00000 42 -9.5928 2.00000 43 -9.5540 2.00000 44 -9.4944 2.00000 45 -9.4833 2.00000 46 -9.1989 2.00000 47 -9.1749 2.00000 48 -9.1315 2.00000 49 -9.0845 2.00000 50 -8.7096 2.00000 51 -8.6317 2.00000 52 -8.6126 2.00000 53 -8.5884 2.00000 54 -8.2171 2.00000 55 -8.1224 2.00000 56 -8.1064 2.00000 57 -8.1006 2.00000 58 -7.9568 2.00000 59 -7.7332 2.00000 60 -7.5669 2.00000 61 -7.5532 2.00000 62 -7.4062 2.00000 63 -7.3043 2.00000 64 -7.0060 2.00000 65 -6.9368 2.00000 66 -6.8943 2.00000 67 -6.8219 2.00000 68 -6.7940 2.00000 69 -6.7411 2.00000 70 -6.7048 2.00000 71 -6.6847 2.00000 72 -6.6813 2.00000 73 -6.6658 2.00000 74 -6.6328 2.00000 75 -6.5912 2.00000 76 -6.4558 2.00000 77 -6.4249 2.00000 78 -6.2618 2.00000 79 -6.1891 2.00000 80 -6.0631 2.00000 81 -5.9867 2.00000 82 -5.9001 2.00000 83 -5.7814 2.00000 84 -5.7092 2.00000 85 -5.5552 2.00000 86 -5.5362 2.00000 87 -5.4897 2.00000 88 -5.4737 2.00000 89 -5.4301 2.00000 90 -5.2992 2.00000 91 -5.2708 2.00000 92 -5.2670 2.00000 93 -5.2617 2.00000 94 -5.2517 2.00000 95 -5.2186 2.00000 96 -5.1842 2.00000 97 -5.1021 2.00000 98 -4.9688 2.00000 99 -4.9558 2.00000 100 -4.8838 2.00000 101 -4.7935 2.00000 102 -4.7517 2.00000 103 -4.6701 2.00000 104 -4.6392 2.00000 105 -4.6267 2.00000 106 -4.6044 2.00000 107 -4.5093 2.00000 108 -4.4975 2.00000 109 -4.4461 2.00000 110 -4.4235 2.00000 111 -4.3702 2.00000 112 -4.3261 2.00000 113 -4.3078 2.00000 114 -4.2804 2.00000 115 -4.1923 2.00000 116 -4.1628 2.00000 117 -4.1449 2.00000 118 -4.1125 2.00000 119 -4.0694 2.00000 120 -4.0326 2.00000 121 -3.8267 2.00000 122 -3.7647 2.00000 123 -3.5433 2.00000 124 -3.4833 2.00000 125 -3.4572 2.00000 126 -3.4318 2.00000 127 -3.4121 2.00000 128 -3.3441 2.00000 129 -3.2890 2.00000 130 -3.2715 2.00000 131 -3.2660 2.00000 132 -3.2596 2.00000 133 -3.2411 2.00000 134 -3.2022 2.00000 135 -2.9919 2.00000 136 -2.9766 2.00000 137 -2.8118 2.00000 138 -2.7833 2.00000 139 -2.6603 2.00000 140 -2.6027 2.00000 141 -2.5391 2.00000 142 -2.5336 2.00000 143 -2.4947 2.00000 144 -2.4678 2.00000 145 -2.3281 2.00000 146 -2.1149 2.00000 147 -2.0681 2.00000 148 -2.0337 2.00000 149 -2.0209 2.00000 150 -1.9602 2.00000 151 -1.9244 2.00000 152 -1.8973 2.00000 153 -1.8160 2.00000 154 -1.8119 2.00000 155 -1.6912 2.00000 156 -1.4985 2.00000 157 -1.4858 2.00000 158 -1.4295 2.00000 159 -1.4138 2.00001 160 -1.0919 2.01809 161 -1.0767 2.02273 162 -0.9045 2.05493 163 -0.8354 1.90438 164 -0.6447 0.55384 165 0.5165 -0.00000 166 0.5716 -0.00000 167 1.1187 -0.00000 168 1.1296 -0.00000 169 1.1506 -0.00000 170 1.1602 -0.00000 171 1.2254 -0.00000 172 1.2407 -0.00000 173 1.2520 -0.00000 174 1.2619 -0.00000 175 1.2802 -0.00000 176 1.2898 -0.00000 177 1.3300 -0.00000 178 1.3729 -0.00000 179 1.6695 -0.00000 180 1.6851 -0.00000 181 1.8189 -0.00000 182 1.8679 -0.00000 183 1.9199 -0.00000 184 1.9754 -0.00000 185 2.0089 -0.00000 186 2.0377 -0.00000 187 2.1389 -0.00000 188 2.1600 -0.00000 189 2.2583 -0.00000 190 2.2749 -0.00000 191 2.5190 -0.00000 192 2.6273 -0.00000 193 2.6400 -0.00000 194 2.6487 -0.00000 195 2.6861 -0.00000 196 2.7148 -0.00000 197 2.7701 -0.00000 198 2.8113 -0.00000 199 3.0501 -0.00000 200 3.1302 -0.00000 201 3.2414 -0.00000 202 3.3114 -0.00000 203 3.3213 -0.00000 204 3.3362 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -25.2048 2.00000 2 -25.0311 2.00000 3 -24.5120 2.00000 4 -24.4684 2.00000 5 -23.0927 2.00000 6 -21.3845 2.00000 7 -21.3816 2.00000 8 -21.3786 2.00000 9 -21.3761 2.00000 10 -21.2635 2.00000 11 -21.2281 2.00000 12 -20.7087 2.00000 13 -20.6914 2.00000 14 -20.6898 2.00000 15 -20.6774 2.00000 16 -20.6762 2.00000 17 -20.6742 2.00000 18 -20.6597 2.00000 19 -20.5676 2.00000 20 -20.5320 2.00000 21 -20.4424 2.00000 22 -20.4081 2.00000 23 -16.1271 2.00000 24 -11.4376 2.00000 25 -11.4314 2.00000 26 -11.4154 2.00000 27 -11.4007 2.00000 28 -10.8884 2.00000 29 -10.8824 2.00000 30 -10.8446 2.00000 31 -10.8252 2.00000 32 -10.4298 2.00000 33 -10.3369 2.00000 34 -10.2636 2.00000 35 -10.2560 2.00000 36 -9.9738 2.00000 37 -9.7503 2.00000 38 -9.7054 2.00000 39 -9.6874 2.00000 40 -9.6783 2.00000 41 -9.6743 2.00000 42 -9.6447 2.00000 43 -9.6358 2.00000 44 -9.3795 2.00000 45 -9.3534 2.00000 46 -9.2766 2.00000 47 -9.2619 2.00000 48 -9.2366 2.00000 49 -9.2052 2.00000 50 -9.1115 2.00000 51 -9.0699 2.00000 52 -8.5477 2.00000 53 -8.1368 2.00000 54 -8.0636 2.00000 55 -8.0606 2.00000 56 -8.0540 2.00000 57 -8.0405 2.00000 58 -7.9954 2.00000 59 -7.7805 2.00000 60 -7.6749 2.00000 61 -7.4311 2.00000 62 -7.0820 2.00000 63 -6.9605 2.00000 64 -6.9121 2.00000 65 -6.8580 2.00000 66 -6.8425 2.00000 67 -6.8155 2.00000 68 -6.7758 2.00000 69 -6.7279 2.00000 70 -6.6791 2.00000 71 -6.6228 2.00000 72 -6.6191 2.00000 73 -6.5614 2.00000 74 -6.3584 2.00000 75 -6.3090 2.00000 76 -6.2974 2.00000 77 -6.2338 2.00000 78 -5.9551 2.00000 79 -5.8678 2.00000 80 -5.8377 2.00000 81 -5.7721 2.00000 82 -5.6526 2.00000 83 -5.6148 2.00000 84 -5.5696 2.00000 85 -5.5074 2.00000 86 -5.5051 2.00000 87 -5.4886 2.00000 88 -5.3780 2.00000 89 -5.3551 2.00000 90 -5.3163 2.00000 91 -5.2423 2.00000 92 -5.1697 2.00000 93 -5.1045 2.00000 94 -5.0696 2.00000 95 -5.0319 2.00000 96 -5.0148 2.00000 97 -4.9795 2.00000 98 -4.9694 2.00000 99 -4.9411 2.00000 100 -4.9256 2.00000 101 -4.8744 2.00000 102 -4.8281 2.00000 103 -4.7430 2.00000 104 -4.7138 2.00000 105 -4.6913 2.00000 106 -4.6217 2.00000 107 -4.5797 2.00000 108 -4.5208 2.00000 109 -4.4302 2.00000 110 -4.3026 2.00000 111 -4.1833 2.00000 112 -4.1791 2.00000 113 -4.1732 2.00000 114 -4.1672 2.00000 115 -4.1124 2.00000 116 -4.0408 2.00000 117 -3.9956 2.00000 118 -3.9527 2.00000 119 -3.9185 2.00000 120 -3.9072 2.00000 121 -3.8810 2.00000 122 -3.8566 2.00000 123 -3.8477 2.00000 124 -3.8255 2.00000 125 -3.7968 2.00000 126 -3.7833 2.00000 127 -3.7010 2.00000 128 -3.6864 2.00000 129 -3.6379 2.00000 130 -3.5943 2.00000 131 -3.5425 2.00000 132 -3.4791 2.00000 133 -3.4710 2.00000 134 -3.4139 2.00000 135 -3.3741 2.00000 136 -3.3130 2.00000 137 -3.1480 2.00000 138 -3.1023 2.00000 139 -3.0788 2.00000 140 -3.0675 2.00000 141 -2.7816 2.00000 142 -2.7768 2.00000 143 -2.7195 2.00000 144 -2.7069 2.00000 145 -2.3863 2.00000 146 -2.3560 2.00000 147 -2.3303 2.00000 148 -2.2960 2.00000 149 -2.2661 2.00000 150 -2.2536 2.00000 151 -2.2439 2.00000 152 -2.2182 2.00000 153 -2.2123 2.00000 154 -1.9591 2.00000 155 -1.7998 2.00000 156 -1.7431 2.00000 157 -1.7048 2.00000 158 -1.6802 2.00000 159 -1.6480 2.00000 160 -1.5829 2.00000 161 -1.5513 2.00000 162 -1.5453 2.00000 163 -1.5112 2.00000 164 -0.6452 0.55753 165 1.3081 -0.00000 166 1.3113 -0.00000 167 1.3199 -0.00000 168 1.3218 -0.00000 169 1.4035 -0.00000 170 1.4179 -0.00000 171 1.4338 -0.00000 172 1.4409 -0.00000 173 1.4896 -0.00000 174 1.4984 -0.00000 175 1.5449 -0.00000 176 1.5481 -0.00000 177 1.9320 -0.00000 178 1.9405 -0.00000 179 1.9520 -0.00000 180 1.9597 -0.00000 181 2.2956 -0.00000 182 2.3002 -0.00000 183 2.3154 -0.00000 184 2.3259 -0.00000 185 2.8279 -0.00000 186 2.8338 -0.00000 187 2.8625 -0.00000 188 2.8784 -0.00000 189 2.9314 -0.00000 190 2.9494 -0.00000 191 3.0029 -0.00000 192 3.0561 -0.00000 193 3.3005 -0.00000 194 3.3056 -0.00000 195 3.3086 -0.00000 196 3.3146 -0.00000 197 3.4752 -0.00000 198 3.4971 -0.00000 199 3.5066 -0.00000 200 3.5338 -0.00000 201 3.9195 -0.00000 202 3.9302 -0.00000 203 3.9555 -0.00000 204 3.9636 -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 19.174 26.755 0.001 0.001 0.000 0.003 0.002 0.000 26.755 37.339 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.292 -0.000 -0.000 8.004 -0.001 -0.000 0.001 0.002 -0.000 4.293 -0.000 -0.001 8.004 -0.000 0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.004 0.003 0.004 8.004 -0.001 -0.000 14.936 -0.001 -0.000 0.002 0.003 -0.001 8.004 -0.000 -0.001 14.936 -0.000 0.000 0.000 -0.000 -0.000 8.004 -0.000 -0.000 14.936 total augmentation occupancy for first ion, spin component: 1 5.510 -2.052 -0.002 0.022 0.000 0.004 -0.006 0.000 -2.052 0.878 -0.015 -0.028 -0.000 0.002 0.006 -0.000 -0.002 -0.015 2.973 0.003 0.007 -0.664 0.003 -0.002 0.022 -0.028 0.003 2.886 0.006 0.004 -0.646 -0.002 0.000 -0.000 0.007 0.006 2.855 -0.002 -0.002 -0.632 0.004 0.002 -0.664 0.004 -0.002 0.157 -0.002 0.001 -0.006 0.006 0.003 -0.646 -0.002 -0.002 0.152 0.000 0.000 -0.000 -0.002 -0.002 -0.632 0.001 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 28431.50710-33895.83366 27946.43812 127.82030 -123.79262 -104.63358 Hartree 32873.63645-27619.40596 31940.46442 113.00689 -128.49120 -69.36113 E(xc) -1327.83743 -1329.29188 -1327.28874 0.14436 -0.05279 -0.15332 Local -65558.92935 57241.40700-64112.92233 -257.91933 260.70492 156.06930 n-local 894.64708 908.22886 910.07717 -3.63992 3.32112 1.18022 augment -24.77109 -18.48204 -26.36651 2.02394 -1.90739 4.21393 Kinetic 4562.91432 4551.25865 4504.94291 18.71344 -11.03395 11.48662 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.2762745 -17.5623804 -20.0982910 0.1496876 -1.2519073 -1.1979517 in kB -3.2574829 -13.3782696 -15.3100178 0.1140256 -0.9536494 -0.9125484 external PRESSURE = -10.6485901 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 ----------------------------------------------------------------------------------------------- -.157E+00 0.141E+03 0.271E+01 0.142E+00 -.142E+03 -.313E+01 0.113E-01 0.521E+00 0.439E+00 -.140E-05 -.101E-02 -.214E-03 0.523E-01 0.826E+02 -.211E+01 -.638E-01 -.828E+02 0.181E+01 0.104E-01 0.218E+00 0.314E+00 -.792E-05 -.261E-03 -.144E-03 -.145E+00 0.141E+03 -.229E+01 0.112E+00 -.142E+03 0.275E+01 0.268E-01 0.518E+00 -.472E+00 -.850E-06 -.999E-03 0.882E-04 0.376E+00 0.878E+02 -.958E+00 -.401E+00 -.873E+02 0.879E+00 0.172E-01 -.489E+00 0.758E-01 -.388E-05 -.251E-03 -.363E-04 0.366E+01 -.334E+02 0.558E+02 -.281E+01 0.339E+02 -.574E+02 -.879E+00 -.559E+00 0.159E+01 -.108E-03 0.383E-02 0.133E-02 0.101E+02 -.400E+02 -.328E+02 -.102E+02 0.390E+02 0.346E+02 0.217E+00 0.102E+01 -.173E+01 0.216E-04 0.297E-02 -.255E-03 -.845E+00 0.276E+02 0.676E+00 0.842E+00 -.269E+02 -.139E+01 -.823E-02 -.717E+00 0.726E+00 0.525E-06 0.738E-03 -.974E-04 -.284E+01 0.209E+03 0.517E+02 0.285E+01 -.208E+03 -.532E+02 -.961E-02 -.108E+01 0.153E+01 -.591E-05 -.205E-02 0.189E-03 0.181E+01 0.279E+02 -.118E+01 -.168E+01 -.273E+02 0.186E+01 -.102E+00 -.621E+00 -.658E+00 -.206E-04 0.592E-03 -.279E-03 -.284E+01 0.211E+03 -.500E+02 0.284E+01 -.209E+03 0.515E+02 -.381E-02 -.134E+01 -.151E+01 0.375E-05 -.211E-02 -.322E-03 -.131E+02 -.344E+03 0.151E+02 0.165E+02 0.344E+03 -.130E+02 -.334E+01 -.362E+00 -.204E+01 0.193E-02 0.733E-02 0.738E-03 -.367E+00 0.141E+03 0.303E+01 0.339E+00 -.141E+03 -.335E+01 0.240E-01 0.199E+00 0.312E+00 -.754E-05 -.102E-02 -.123E-03 -.245E+00 0.875E+02 0.836E+00 0.265E+00 -.870E+02 -.787E+00 -.280E-01 -.492E+00 -.430E-01 0.126E-05 -.138E-03 -.260E-04 -.204E+00 0.140E+03 -.368E+01 0.175E+00 -.140E+03 0.391E+01 0.222E-01 0.302E+00 -.248E+00 -.165E-05 -.103E-02 0.249E-03 0.162E+00 0.814E+02 0.246E+01 -.187E+00 -.816E+02 -.211E+01 0.309E-01 0.220E+00 -.349E+00 -.611E-05 -.143E-03 0.217E-03 -.475E+01 -.409E+02 0.345E+02 0.471E+01 0.399E+02 -.363E+02 0.425E-01 0.975E+00 0.178E+01 -.368E-04 0.266E-02 -.174E-03 0.109E+02 -.250E+02 -.426E+02 -.111E+02 0.259E+02 0.449E+02 0.254E+00 -.905E+00 -.227E+01 -.639E-04 0.313E-02 -.769E-03 -.173E-01 0.252E+02 0.152E+01 0.165E+00 -.244E+02 -.193E+01 -.145E+00 -.790E+00 0.422E+00 -.183E-04 0.125E-02 0.141E-03 -.288E+01 0.211E+03 0.502E+02 0.288E+01 -.210E+03 -.518E+02 0.512E-03 -.133E+01 0.155E+01 -.686E-05 -.236E-02 0.239E-03 0.181E+01 0.224E+02 -.212E+01 -.189E+01 -.217E+02 0.249E+01 0.853E-01 -.629E+00 -.346E+00 0.229E-05 0.140E-02 0.239E-03 -.276E+01 0.209E+03 -.520E+02 0.278E+01 -.208E+03 0.537E+02 -.218E-01 -.109E+01 -.160E+01 -.737E-07 -.228E-02 -.875E-04 -.217E+00 0.142E+03 0.259E+01 0.202E+00 -.142E+03 -.306E+01 0.216E-01 0.500E+00 0.489E+00 -.135E-05 -.102E-02 -.215E-03 -.434E-01 0.832E+02 -.191E+01 0.356E-01 -.835E+02 0.162E+01 0.126E-01 0.237E+00 0.295E+00 0.291E-05 -.260E-03 -.142E-03 -.340E+00 0.141E+03 -.239E+01 0.312E+00 -.142E+03 0.284E+01 0.355E-01 0.514E+00 -.468E+00 -.169E-06 -.997E-03 0.876E-04 -.152E+00 0.874E+02 -.804E+00 0.213E+00 -.869E+02 0.727E+00 -.463E-01 -.498E+00 0.755E-01 0.380E-05 -.236E-03 -.389E-04 -.322E+01 -.524E+01 0.555E+02 0.339E+01 0.484E+01 -.578E+02 -.147E+00 0.246E+00 0.220E+01 0.895E-04 0.420E-02 0.155E-02 -.688E+01 -.442E+02 -.381E+02 0.676E+01 0.432E+02 0.398E+02 0.862E-01 0.936E+00 -.164E+01 -.406E-04 0.317E-02 -.198E-03 0.709E+00 0.311E+02 -.134E-01 -.739E+00 -.301E+02 -.904E+00 0.397E-01 -.937E+00 0.876E+00 0.869E-05 0.712E-03 -.841E-04 -.281E+01 0.209E+03 0.515E+02 0.281E+01 -.208E+03 -.531E+02 -.417E-03 -.108E+01 0.156E+01 -.946E-05 -.212E-02 0.232E-03 -.125E+01 0.275E+02 -.243E+01 0.126E+01 -.269E+02 0.313E+01 -.416E-01 -.586E+00 -.637E+00 0.666E-05 0.620E-03 -.270E-03 -.288E+01 0.211E+03 -.500E+02 0.288E+01 -.209E+03 0.515E+02 0.574E-02 -.132E+01 -.152E+01 -.923E-05 -.215E-02 -.349E-03 -.207E+00 0.141E+03 0.318E+01 0.182E+00 -.141E+03 -.345E+01 0.289E-01 0.245E+00 0.282E+00 0.534E-06 -.103E-02 -.124E-03 0.354E+00 0.879E+02 0.121E+01 -.334E+00 -.875E+02 -.107E+01 -.669E-02 -.428E+00 -.121E+00 -.134E-05 -.155E-03 -.263E-04 -.265E+00 0.140E+03 -.339E+01 0.258E+00 -.141E+03 0.366E+01 0.157E-01 0.320E+00 -.273E+00 0.345E-05 -.104E-02 0.248E-03 -.265E+00 0.831E+02 0.207E+01 0.276E+00 -.833E+02 -.175E+01 -.118E-01 0.229E+00 -.317E+00 0.833E-05 -.161E-03 0.209E-03 0.113E+02 -.341E+02 0.332E+02 -.115E+02 0.330E+02 -.349E+02 0.145E+00 0.111E+01 0.168E+01 0.325E-04 0.281E-02 -.231E-04 -.663E+01 -.201E-01 -.476E+02 0.662E+01 -.159E+00 0.503E+02 -.527E-02 0.571E-01 -.253E+01 -.121E-04 0.360E-02 -.102E-02 0.897E+00 0.292E+02 0.100E+01 -.914E+00 -.285E+02 -.133E+01 0.250E-01 -.641E+00 0.322E+00 0.351E-05 0.128E-02 0.143E-03 -.284E+01 0.212E+03 0.504E+02 0.284E+01 -.210E+03 -.519E+02 0.172E-02 -.137E+01 0.151E+01 0.404E-05 -.236E-02 0.232E-03 -.190E+01 0.277E+02 0.106E+00 0.185E+01 -.271E+02 0.199E+00 0.583E-01 -.520E+00 -.300E+00 0.779E-05 0.139E-02 0.220E-03 -.280E+01 0.210E+03 -.521E+02 0.280E+01 -.209E+03 0.537E+02 0.492E-03 -.112E+01 -.155E+01 -.135E-04 -.229E-02 -.903E-04 0.116E+02 -.351E+03 -.244E+02 -.152E+02 0.351E+03 0.231E+02 0.350E+01 -.145E+00 0.126E+01 -.364E-03 0.685E-02 -.268E-02 -.222E+02 -.191E+03 0.183E+02 0.257E+02 0.186E+03 -.350E+00 -.350E+01 0.575E+01 -.179E+02 0.584E-03 0.907E-02 0.195E-02 -.794E+00 -.448E+03 -.540E+01 0.228E+02 0.470E+03 0.119E+02 -.220E+02 -.214E+02 -.647E+01 -.514E-04 0.677E-02 -.446E-03 0.260E+02 0.620E+03 0.501E+02 -.496E+02 -.641E+03 -.564E+02 0.237E+02 0.208E+02 0.630E+01 -.649E-04 -.387E-02 0.486E-03 0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.564E+02 0.239E+02 0.209E+02 -.656E+01 -.225E-04 -.424E-02 -.780E-03 -.194E+01 -.430E+03 0.933E+01 0.248E+02 0.451E+03 -.157E+02 -.229E+02 -.204E+02 0.641E+01 0.120E-04 0.656E-02 0.216E-03 -.211E+02 -.356E+03 -.814E+02 0.552E+02 0.362E+03 0.742E+02 -.341E+02 -.621E+01 0.719E+01 -.202E-03 0.777E-02 -.159E-02 0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.644E+03 -.569E+02 0.238E+02 0.209E+02 0.646E+01 -.262E-04 -.469E-02 0.437E-04 0.259E+02 0.618E+03 -.506E+02 -.496E+02 -.638E+03 0.566E+02 0.237E+02 0.205E+02 -.602E+01 -.254E-04 -.421E-02 0.213E-03 0.422E+02 -.308E+03 0.431E+02 -.676E+02 0.306E+03 -.193E+02 0.254E+02 0.146E+01 -.238E+02 -.469E-03 0.874E-02 0.176E-02 -.471E+02 -.444E+03 -.241E+02 0.692E+02 0.465E+03 0.300E+02 -.222E+02 -.212E+02 -.599E+01 -.405E-03 0.729E-02 -.323E-03 0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.629E+01 -.575E-04 -.381E-02 0.495E-03 0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.655E+01 -.606E-04 -.430E-02 -.777E-03 -.454E+02 -.452E+03 0.626E+01 0.678E+02 0.473E+03 -.127E+02 -.223E+02 -.210E+02 0.642E+01 -.459E-03 0.622E-02 0.973E-04 -.386E+01 -.202E+03 -.101E+02 0.220E+01 0.197E+03 -.753E+01 0.167E+01 0.493E+01 0.176E+02 -.106E-03 0.863E-02 -.187E-02 0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.648E+01 -.588E-04 -.469E-02 0.480E-04 0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 -.674E-04 -.425E-02 0.227E-03 0.395E+02 -.850E+02 0.309E+02 -.446E+02 0.858E+02 -.354E+02 0.506E+01 -.866E+00 0.448E+01 -.710E-04 0.106E-02 -.755E-04 -.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.420E-04 -.634E-03 0.451E-04 -.416E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.869E+00 0.471E+01 -.199E-04 -.718E-03 -.776E-04 0.425E+02 -.864E+02 -.286E+02 -.476E+02 0.875E+02 0.330E+02 0.519E+01 -.113E+01 -.440E+01 -.498E-04 0.109E-02 0.666E-04 0.505E+02 -.115E+03 -.690E+01 -.567E+02 0.120E+03 0.521E+01 0.614E+01 -.519E+01 0.171E+01 -.253E-03 0.149E-02 -.297E-03 -.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.861E+00 -.471E+01 -.531E-04 -.737E-03 -.947E-04 -.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.861E+00 0.465E+01 -.327E-04 -.654E-03 0.903E-04 -.300E+02 -.120E+03 0.280E+02 0.350E+02 0.126E+03 -.286E+02 -.510E+01 -.614E+01 0.660E+00 -.211E-03 0.141E-02 0.238E-03 0.377E+02 -.826E+02 0.290E+02 -.428E+02 0.835E+02 -.333E+02 0.513E+01 -.920E+00 0.437E+01 -.117E-03 0.116E-02 -.960E-04 -.413E+02 0.109E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.853E+00 -.467E+01 -.900E-04 -.636E-03 0.505E-05 -.416E+02 0.109E+03 0.313E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.855E+00 0.471E+01 -.533E-04 -.719E-03 -.550E-04 0.353E+02 -.850E+02 -.331E+02 -.404E+02 0.859E+02 0.375E+02 0.509E+01 -.958E+00 -.442E+01 -.254E-03 0.109E-02 0.150E-03 -.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.849E+00 -.471E+01 -.360E-04 -.741E-03 -.805E-04 -.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.618E-04 -.657E-03 0.111E-03 0.212E+02 -.135E+03 -.247E+02 -.215E+02 0.141E+03 0.249E+02 0.408E+00 -.586E+01 -.319E+00 0.110E-02 0.360E-02 -.142E-02 0.329E+02 -.478E+03 -.453E+02 -.348E+02 0.477E+03 0.473E+02 0.182E+01 0.127E+01 -.189E+01 0.201E-02 0.131E-01 -.279E-02 -.209E+03 -.757E+03 -.559E+02 0.250E+03 0.771E+03 0.474E+02 -.415E+02 -.140E+02 0.848E+01 -.257E-02 0.110E-01 -.337E-02 -.249E+02 -.753E+03 0.339E+03 0.336E+02 0.771E+03 -.383E+03 -.860E+01 -.186E+02 0.436E+02 0.347E-02 0.129E-01 0.492E-02 0.428E+02 -.788E+03 -.329E+03 -.518E+02 0.804E+03 0.373E+03 0.903E+01 -.161E+02 -.438E+02 -.104E-03 0.927E-02 -.472E-02 0.196E+03 -.743E+03 0.502E+02 -.235E+03 0.754E+03 -.441E+02 0.396E+02 -.112E+02 -.622E+01 0.160E-02 0.106E-01 0.104E-02 0.115E+03 -.839E+03 -.166E+03 -.120E+03 0.852E+03 0.172E+03 0.429E+01 -.127E+02 -.626E+01 0.133E-01 -.473E-02 -.179E-01 -.184E+03 -.725E+03 0.262E+03 0.191E+03 0.723E+03 -.271E+03 -.675E+01 0.157E+01 0.928E+01 -.105E-01 0.999E-02 0.159E-01 ----------------------------------------------------------------------------------------------- -.676E+02 0.638E+01 0.124E+02 -.568E-13 -.909E-12 -.341E-12 0.676E+02 -.647E+01 -.124E+02 0.684E-02 0.116E+00 -.101E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50191 7.78262 0.68354 -0.004166 -0.002722 0.019692 6.50409 9.75740 4.82143 -0.001400 -0.011897 0.006482 0.75446 7.77858 2.09387 -0.006203 0.000397 -0.012458 0.75482 9.70911 3.44810 -0.007306 -0.024440 -0.002629 6.56004 13.69909 4.73476 -0.028217 -0.026288 -0.038776 0.79305 13.61188 3.33275 0.018768 0.006433 0.042492 6.51818 11.62271 0.70017 -0.011292 -0.008517 0.008401 6.47736 5.80879 4.79164 0.000589 0.000739 0.000570 0.76257 11.60993 2.09215 0.026155 0.015501 0.018089 0.72928 5.79025 3.40340 -0.002030 0.005837 -0.002070 2.53984 16.64919 5.72680 -0.016382 -0.180523 0.034343 6.50604 7.79415 6.11918 -0.003851 -0.005060 -0.001455 6.51005 9.72350 10.17676 -0.008130 -0.035764 0.006453 0.75930 7.81020 7.51934 -0.006978 -0.019534 -0.015505 0.76182 9.78984 8.80299 0.005740 -0.013474 0.008246 6.52322 13.62108 10.28776 -0.007077 -0.009690 -0.024004 0.78393 13.71391 8.94133 0.000324 -0.002313 -0.008714 6.51338 11.74961 6.10051 0.002383 0.002618 0.011264 6.47700 5.78848 10.21481 0.000101 0.019676 0.010174 0.75904 11.78411 7.51543 0.001333 0.017681 0.021454 0.73063 5.81278 8.82966 -0.002842 -0.005399 0.008983 2.66936 7.77695 0.68329 0.006725 0.003564 0.019082 2.67382 9.75979 4.81554 0.004476 0.001389 -0.000403 4.58500 7.78266 2.09454 0.007203 0.001340 -0.015843 4.59184 9.71756 3.44518 0.014924 -0.025480 -0.001445 2.71205 13.68027 4.71212 0.023231 -0.153239 -0.109221 4.64577 13.63476 3.34824 -0.033336 0.001477 0.037958 2.68803 11.59766 0.73001 0.009218 0.030099 -0.040974 2.64539 5.80856 4.79012 0.001224 -0.007040 -0.000886 4.61393 11.62563 2.09680 -0.024079 0.022925 0.060622 4.56122 5.79189 3.40358 0.006172 0.016586 -0.006869 2.67178 7.79578 6.11462 0.004134 -0.006345 0.007604 2.67565 9.71685 10.17995 0.013074 -0.011235 0.014042 4.58741 7.79814 7.51468 0.007922 -0.000779 -0.001396 4.59226 9.76980 8.80578 -0.001840 -0.002854 0.002335 2.69168 13.58817 10.32229 -0.027215 0.018565 -0.041259 4.59004 13.66760 8.93189 -0.015663 -0.118342 0.085672 2.67394 11.74584 6.10515 0.007655 0.039010 -0.004935 2.64506 5.78620 10.21598 0.002896 0.004182 0.007680 4.59401 11.75297 7.50721 0.008734 0.027095 0.005535 4.56036 5.80658 8.82959 0.004781 -0.004082 0.004046 4.57573 16.68725 8.05504 -0.179505 -0.090109 -0.042903 2.71254 15.02121 5.66010 0.050086 0.122488 0.043623 0.84854 14.93653 2.29630 -0.000846 -0.002661 0.014465 2.56142 4.50942 5.86438 -0.002126 -0.004164 0.005214 0.64365 4.48059 2.34164 0.000952 -0.000805 0.000921 2.78246 14.91224 0.51812 0.016889 -0.011725 -0.007847 0.95401 15.16545 8.17157 -0.023491 0.013027 -0.006783 2.56038 4.48010 0.44460 -0.001336 -0.007014 -0.000543 0.64613 4.52341 7.74390 -0.002412 -0.001155 -0.003019 6.54375 15.02695 5.71844 -0.012880 0.046493 -0.013425 4.70857 14.94653 2.29922 0.007705 0.000780 0.004503 6.39192 4.51015 5.86651 0.001394 -0.002410 0.002114 4.47734 4.48267 2.34097 0.000885 0.006436 0.002606 6.60415 14.94546 0.48627 -0.009031 -0.000806 -0.002823 4.54727 15.05389 8.05702 0.009928 0.025396 -0.079388 6.39219 4.48193 0.44336 0.002911 0.006598 -0.004369 4.47718 4.51539 7.74598 -0.000340 -0.004497 -0.000284 0.08463 15.02923 1.64004 -0.006934 0.005719 0.006693 7.15213 4.42624 6.51874 0.003275 0.002403 0.001177 1.40145 4.39030 1.68914 0.004319 0.005373 0.002312 2.00976 15.04129 1.15427 -0.001413 -0.020648 0.003584 0.20184 15.75833 7.97958 -0.052952 -0.031277 0.017632 7.14997 4.39256 1.09624 0.001350 0.006037 -0.002605 1.40721 4.43316 7.09339 0.004390 0.008116 0.001187 7.18553 15.76337 5.61233 -0.042596 -0.048309 -0.000195 3.93240 15.04651 1.65754 0.004482 -0.006675 0.015768 3.32159 4.42070 6.51570 0.003304 0.009423 0.000829 5.23498 4.39432 1.68773 -0.000603 0.003772 0.004164 5.83556 15.05160 1.13532 0.007486 0.009261 0.010753 3.31836 4.39251 1.09745 0.000831 0.003636 -0.002948 5.23792 4.42966 7.09431 0.002630 0.002038 0.001777 3.35817 18.37453 7.04492 0.100199 -0.347545 -0.107755 3.43176 17.30920 6.98619 -0.035986 0.024538 0.109362 6.11122 17.08966 7.77858 -0.065365 0.022377 -0.001443 2.81254 17.21338 4.25838 0.078658 0.010291 0.095237 4.29321 17.20281 9.54035 0.067860 0.060945 0.045775 0.95034 16.91249 5.91758 -0.027638 0.090890 -0.066367 3.49835 19.92011 6.90490 0.199377 0.104965 -0.288631 4.45531 19.36451 5.56579 -0.073210 0.428701 0.129253 ----------------------------------------------------------------------------------- total drift: 0.024198 0.018867 -0.035318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2376130159 eV energy without entropy= -444.2076017848 energy(sigma->0) = -444.22760927 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.926 0.061 1.711 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.718 5 0.705 0.924 0.165 1.795 6 0.710 0.926 0.152 1.787 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.726 10 0.706 0.917 0.148 1.771 11 0.628 0.950 0.478 2.056 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.923 0.060 1.707 16 0.710 0.928 0.152 1.789 17 0.705 0.924 0.165 1.794 18 0.726 0.920 0.056 1.702 19 0.706 0.916 0.148 1.770 20 0.726 0.915 0.055 1.697 21 0.706 0.915 0.148 1.769 22 0.724 0.924 0.057 1.705 23 0.723 0.926 0.061 1.710 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.717 26 0.704 0.918 0.170 1.791 27 0.711 0.920 0.151 1.782 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.710 0.929 0.152 1.791 37 0.703 0.921 0.172 1.796 38 0.725 0.920 0.056 1.700 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.628 0.954 0.485 2.066 43 1.236 2.975 0.005 4.216 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.192 48 1.245 2.943 0.010 4.198 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.943 0.010 4.197 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.191 56 1.235 2.979 0.005 4.220 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.136 0.004 0.000 0.141 74 0.961 2.258 0.008 3.227 75 1.472 3.752 0.005 5.230 76 1.475 3.749 0.006 5.229 77 1.474 3.751 0.006 5.231 78 1.471 3.758 0.005 5.233 79 1.500 3.568 0.003 5.071 80 1.503 3.548 0.002 5.053 -------------------------------------------------- tot 61.82 110.38 5.01 177.21 total amount of memory used by VASP MPI-rank0 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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): 778.808 User time (sec): 776.893 System time (sec): 1.916 Elapsed time (sec): 779.017 Maximum memory used (kb): 1584208. Average memory used (kb): N/A Minor page faults: 178369 Major page faults: 0 Voluntary context switches: 10303