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 18:05:21 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.307 0.064- 13 2.36 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.39 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.541 0.437- 51 1.67 27 2.36 6 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.065- 13 2.34 9 2.36 30 2.36 16 2.38 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.327 0.654 0.516- 76 1.58 43 1.58 78 1.60 74 1.79 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.37 8 2.39 13 0.849 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.693- 12 2.37 32 2.37 15 2.37 21 2.40 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.849 0.538 0.947- 55 1.69 37 2.36 17 2.38 7 2.38 17 0.105 0.543 0.823- 48 1.64 36 2.34 16 2.38 20 2.41 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.39 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.307 0.064- 33 2.36 24 2.37 3 2.37 39 2.39 23 0.349 0.385 0.444- 4 2.35 25 2.35 32 2.36 38 2.38 24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.35 2 2.35 23 2.35 24 2.36 26 0.354 0.537 0.430- 43 1.72 6 2.34 27 2.34 38 2.36 27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.36 30 2.36 28 0.351 0.458 0.068- 33 2.34 36 2.34 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.35 28 2.35 7 2.36 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 12 2.36 35 2.36 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.39 36 0.349 0.536 0.952- 47 1.68 17 2.34 37 2.34 28 2.34 37 0.596 0.539 0.824- 56 1.70 36 2.34 16 2.36 40 2.39 38 0.349 0.464 0.565- 40 2.36 20 2.36 26 2.36 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.39 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.609 0.659 0.736- 77 1.57 75 1.59 56 1.60 74 1.74 43 0.352 0.593 0.521- 11 1.58 26 1.72 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.68 48 0.138 0.600 0.759- 63 0.96 17 1.64 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.529- 66 0.97 5 1.67 52 0.613 0.591 0.213- 67 1.01 27 1.69 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 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.589 0.596 0.740- 42 1.60 37 1.70 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.037 0.620 0.731- 48 0.96 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.940 0.621 0.518- 51 0.97 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.422 0.756 0.663- 79 0.89 74 0.480 0.685 0.618- 80 1.51 42 1.74 11 1.79 75 0.805 0.679 0.717- 42 1.59 76 0.341 0.680 0.383- 11 1.58 77 0.544 0.684 0.861- 42 1.57 78 0.136 0.671 0.562- 11 1.60 79 0.415 0.791 0.682- 73 0.89 80 0.607 0.714 0.534- 74 1.51 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) 0.848678570 0.307404840 0.063627720 0.849494410 0.385154770 0.444030500 0.098633200 0.307290800 0.192348440 0.098781300 0.383451500 0.318158030 0.855233040 0.540571120 0.436776330 0.102678220 0.537442070 0.307528650 0.849817180 0.458988200 0.064817040 0.845138380 0.229506520 0.442068490 0.099464460 0.458586650 0.191725960 0.094981800 0.228748010 0.314011690 0.327020330 0.654478380 0.515527430 0.849069470 0.307886260 0.565259240 0.849259600 0.383862540 0.938407200 0.099055390 0.308592220 0.693288630 0.099718130 0.386942110 0.813244790 0.849389890 0.538255950 0.947146110 0.104848430 0.542809000 0.823474980 0.850556850 0.463797330 0.563854230 0.845037420 0.228724440 0.942598590 0.098992550 0.465878920 0.692408410 0.095215520 0.229612210 0.815089620 0.348757720 0.307440530 0.063659170 0.348710440 0.385441120 0.443690740 0.598697420 0.307415550 0.192371160 0.599511950 0.383570610 0.318610490 0.354196250 0.537001990 0.430186790 0.607177320 0.538344820 0.308524250 0.350793240 0.458333460 0.067676770 0.345030740 0.229379410 0.441897760 0.601254880 0.459118520 0.193109960 0.595093790 0.228964150 0.314151650 0.348675000 0.307931400 0.564819190 0.349688920 0.383999770 0.939011280 0.598726720 0.308246970 0.692828350 0.599224220 0.386158010 0.813107120 0.349344840 0.536489960 0.951795810 0.595750760 0.539423580 0.824381620 0.348942880 0.463614060 0.564803610 0.345187750 0.228708490 0.942715030 0.599943290 0.464482300 0.690781180 0.595043790 0.229463770 0.814880360 0.608665450 0.659118000 0.735864490 0.351667400 0.592508480 0.521364420 0.111231160 0.590200630 0.212682220 0.334323500 0.177935550 0.540735040 0.084017380 0.176939010 0.216220580 0.363269970 0.589087480 0.045972320 0.137748910 0.600455320 0.759024850 0.334152570 0.177030830 0.040847940 0.084388730 0.178727880 0.714688960 0.851989180 0.593597520 0.528834690 0.613273180 0.590878120 0.213135420 0.834148740 0.178138880 0.541079820 0.584321840 0.177220120 0.216195100 0.860736910 0.590276800 0.044114350 0.589338320 0.596284470 0.740378760 0.834225720 0.177057950 0.040739010 0.584228040 0.178444690 0.714901770 0.012275710 0.593050840 0.151163610 0.933239300 0.175095520 0.601528760 0.182862430 0.173676670 0.155784580 0.263354650 0.593468180 0.105672380 0.036842090 0.619648200 0.730989410 0.933044850 0.173786630 0.101202440 0.183640650 0.175430960 0.654421270 0.940342180 0.620614010 0.518218510 0.513305350 0.593296760 0.152343840 0.433347990 0.174780610 0.601186140 0.683114640 0.173931440 0.155732420 0.761964710 0.593790310 0.105162880 0.432980170 0.173814290 0.101297000 0.683417320 0.175272400 0.654547500 0.422470480 0.756469230 0.663434260 0.480350080 0.685004400 0.617566000 0.804857670 0.678577520 0.717344250 0.341092700 0.679980590 0.383145850 0.543659000 0.683750930 0.860505990 0.136176890 0.671173990 0.561902890 0.414657480 0.790643450 0.681532020 0.606503160 0.713763320 0.534395200 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) 0.84867857 0.30740484 0.06362772 0.84949441 0.38515477 0.44403050 0.09863320 0.30729080 0.19234844 0.09878130 0.38345150 0.31815803 0.85523304 0.54057112 0.43677633 0.10267822 0.53744207 0.30752865 0.84981718 0.45898820 0.06481704 0.84513838 0.22950652 0.44206849 0.09946446 0.45858665 0.19172596 0.09498180 0.22874801 0.31401169 0.32702033 0.65447838 0.51552743 0.84906947 0.30788626 0.56525924 0.84925960 0.38386254 0.93840720 0.09905539 0.30859222 0.69328863 0.09971813 0.38694211 0.81324479 0.84938989 0.53825595 0.94714611 0.10484843 0.54280900 0.82347498 0.85055685 0.46379733 0.56385423 0.84503742 0.22872444 0.94259859 0.09899255 0.46587892 0.69240841 0.09521552 0.22961221 0.81508962 0.34875772 0.30744053 0.06365917 0.34871044 0.38544112 0.44369074 0.59869742 0.30741555 0.19237116 0.59951195 0.38357061 0.31861049 0.35419625 0.53700199 0.43018679 0.60717732 0.53834482 0.30852425 0.35079324 0.45833346 0.06767677 0.34503074 0.22937941 0.44189776 0.60125488 0.45911852 0.19310996 0.59509379 0.22896415 0.31415165 0.34867500 0.30793140 0.56481919 0.34968892 0.38399977 0.93901128 0.59872672 0.30824697 0.69282835 0.59922422 0.38615801 0.81310712 0.34934484 0.53648996 0.95179581 0.59575076 0.53942358 0.82438162 0.34894288 0.46361406 0.56480361 0.34518775 0.22870849 0.94271503 0.59994329 0.46448230 0.69078118 0.59504379 0.22946377 0.81488036 0.60866545 0.65911800 0.73586449 0.35166740 0.59250848 0.52136442 0.11123116 0.59020063 0.21268222 0.33432350 0.17793555 0.54073504 0.08401738 0.17693901 0.21622058 0.36326997 0.58908748 0.04597232 0.13774891 0.60045532 0.75902485 0.33415257 0.17703083 0.04084794 0.08438873 0.17872788 0.71468896 0.85198918 0.59359752 0.52883469 0.61327318 0.59087812 0.21313542 0.83414874 0.17813888 0.54107982 0.58432184 0.17722012 0.21619510 0.86073691 0.59027680 0.04411435 0.58933832 0.59628447 0.74037876 0.83422572 0.17705795 0.04073901 0.58422804 0.17844469 0.71490177 0.01227571 0.59305084 0.15116361 0.93323930 0.17509552 0.60152876 0.18286243 0.17367667 0.15578458 0.26335465 0.59346818 0.10567238 0.03684209 0.61964820 0.73098941 0.93304485 0.17378663 0.10120244 0.18364065 0.17543096 0.65442127 0.94034218 0.62061401 0.51821851 0.51330535 0.59329676 0.15234384 0.43334799 0.17478061 0.60118614 0.68311464 0.17393144 0.15573242 0.76196471 0.59379031 0.10516288 0.43298017 0.17381429 0.10129700 0.68341732 0.17527240 0.65454750 0.42247048 0.75646923 0.66343426 0.48035008 0.68500440 0.61756600 0.80485767 0.67857752 0.71734425 0.34109270 0.67998059 0.38314585 0.54365900 0.68375093 0.86050599 0.13617689 0.67117399 0.56190289 0.41465748 0.79064345 0.68153202 0.60650316 0.71376332 0.53439520 position of ions in cartesian coordinates (Angst): 6.50350875 7.78539646 0.68955014 6.50976061 9.75450674 4.81207398 0.75583607 7.78250826 2.08453005 0.75697098 9.71136938 3.44796129 6.55373631 13.69061230 4.73345865 0.78683347 13.61136535 3.33276794 6.51223403 11.62442695 0.70243911 6.47637992 5.81252803 4.79081116 0.76220610 11.61425722 2.07778408 0.72785503 5.79331785 3.40302633 2.50598949 16.57545035 5.58690480 6.50650426 7.79758900 6.12586135 6.50796124 9.72177946 10.16976281 0.75907136 7.81546828 7.51334914 0.76415000 9.79977327 8.81334523 6.50895967 13.63197784 10.26446865 0.80346400 13.74728930 8.92421246 6.51790220 11.74622394 6.11063489 6.47560625 5.79272091 10.21518600 0.75858981 11.79894270 7.50380997 0.72964605 5.81520475 8.83333814 2.67256528 7.78630035 0.68989098 2.67220297 9.76175889 4.80839191 4.58787820 7.78566770 2.08477628 4.59412002 9.71438598 3.45286472 2.71424128 13.60021980 4.66204609 4.65286052 13.63422858 3.34355751 2.68816368 11.60784487 0.73343075 2.64400506 5.80930881 4.78896092 4.60747627 11.62772746 2.09278285 4.56026322 5.79879186 3.40454311 2.67193139 7.79873222 6.12109242 2.67970116 9.72525497 10.17630938 4.58810273 7.80672441 7.50836096 4.59191512 9.77991499 8.81185327 2.67706444 13.58725202 10.31485866 4.56529765 13.66154947 8.93403796 2.67398418 11.74158241 6.12092357 2.64520825 5.79231696 10.21644789 4.59742543 11.76357163 7.48617525 4.55988007 5.81144533 8.83107033 4.66426421 16.69295429 7.97475480 2.69486245 15.00598827 5.65016177 0.85237550 14.94753920 2.30489252 2.56195441 4.50643133 5.86008622 0.64383358 4.48119276 2.34323864 2.78377411 14.91934734 0.49821398 1.05558367 15.20725153 8.22574965 2.56064456 4.48351821 0.44267975 0.64667928 4.52649803 7.74527008 6.52887829 15.03356951 5.73111903 4.69957371 14.96469744 2.30980396 6.39216521 4.51158090 5.86382269 4.47771669 4.48831220 2.34296251 6.59591302 14.94946829 0.47807868 4.51615848 15.10161974 8.02367712 6.39275511 4.48420505 0.44149924 4.47699789 4.51932591 7.74757636 0.09406999 15.01972418 1.63819934 7.15150608 4.43450416 6.51892357 1.40129309 4.39857008 1.68827800 2.01811302 15.03029382 1.14519906 0.28232462 15.69333424 7.92192229 7.15001599 4.40135495 1.09675715 1.40725667 4.44299958 7.09213345 7.20593616 15.71779454 5.61606873 3.93351023 15.02595240 1.65098980 3.32078898 4.42652868 6.51521051 5.23477580 4.40502244 1.68771273 5.83901177 15.03845215 1.13967747 3.31797034 4.40205547 1.09778193 5.23709526 4.43898386 7.09350144 3.23743354 19.15849101 7.18980957 3.68097070 17.34855844 6.69272331 6.16770481 17.18578999 7.77404615 2.61382747 17.22132442 4.15225119 4.16611328 17.31681280 9.32552715 1.04353713 16.99828671 6.08948771 3.17756173 20.02399414 7.38593970 4.64769437 18.07691259 5.79137973 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2356 Maximum index for augmentation-charges 4213 (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) : 0.2103632E+04 (-0.1160795E+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 = 23156.43568952 -Hartree energ DENC = -37326.00284991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42400488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02622152 eigenvalues EBANDS = -537.28565972 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.63231614 eV energy without entropy = 2103.65853766 energy(sigma->0) = 2103.64105665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2241921E+04 (-0.2150636E+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 = 23156.43568952 -Hartree energ DENC = -37326.00284991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42400488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350724 eigenvalues EBANDS = -2779.23616349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.28845887 eV energy without entropy = -138.29196611 energy(sigma->0) = -138.28962795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3238980E+03 (-0.3207295E+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 = 23156.43568952 -Hartree energ DENC = -37326.00284991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42400488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00325903 eigenvalues EBANDS = -3103.13392617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.18646977 eV energy without entropy = -462.18972879 energy(sigma->0) = -462.18755611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1258596E+02 (-0.1251439E+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 = 23156.43568952 -Hartree energ DENC = -37326.00284991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42400488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00358448 eigenvalues EBANDS = -3115.72021063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.77242877 eV energy without entropy = -474.77601325 energy(sigma->0) = -474.77362360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4663345E+00 (-0.4659474E+00) number of electron 325.9999900 magnetization augmentation part 11.8433516 magnetization Broyden mixing: rms(total) = 0.42355E+01 rms(broyden)= 0.42315E+01 rms(prec ) = 0.43893E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37326.00284991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42400488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00358850 eigenvalues EBANDS = -3116.18654914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.23876326 eV energy without entropy = -475.24235176 energy(sigma->0) = -475.23995943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2939212E+02 (-0.1256592E+02) number of electron 325.9999909 magnetization augmentation part 9.5198920 magnetization Broyden mixing: rms(total) = 0.24934E+01 rms(broyden)= 0.24925E+01 rms(prec ) = 0.25198E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37721.02517171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.36921344 PAW double counting = 19947.94227013 -19278.53983495 entropy T*S EENTRO = 0.00402030 eigenvalues EBANDS = -2710.91470274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.84664179 eV energy without entropy = -445.85066209 energy(sigma->0) = -445.84798189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1540784E+00 (-0.1579096E+01) number of electron 325.9999910 magnetization augmentation part 8.9565185 magnetization Broyden mixing: rms(total) = 0.10542E+01 rms(broyden)= 0.10540E+01 rms(prec ) = 0.10789E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1997 1.1997 1.1997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37791.50554081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.35753970 PAW double counting = 28404.54538570 -27735.27200593 entropy T*S EENTRO = 0.00337017 eigenvalues EBANDS = -2646.44703273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00072017 eV energy without entropy = -446.00409034 energy(sigma->0) = -446.00184356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.4957626E+00 (-0.1847922E+00) number of electron 325.9999909 magnetization augmentation part 9.1736816 magnetization Broyden mixing: rms(total) = 0.44827E+00 rms(broyden)= 0.44822E+00 rms(prec ) = 0.46149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 1.0432 1.0432 2.3279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37807.29613556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.32979310 PAW double counting = 31827.70617892 -31158.19920090 entropy T*S EENTRO = 0.00321943 eigenvalues EBANDS = -2632.36637630 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50495759 eV energy without entropy = -445.50817702 energy(sigma->0) = -445.50603074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.4645634E-01 (-0.5126668E-01) number of electron 325.9999910 magnetization augmentation part 9.2302171 magnetization Broyden mixing: rms(total) = 0.84781E-01 rms(broyden)= 0.84744E-01 rms(prec ) = 0.89966E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 2.5021 1.0937 1.0937 1.0655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37854.78497830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44995319 PAW double counting = 34835.53959324 -34166.24500687 entropy T*S EENTRO = 0.00324766 eigenvalues EBANDS = -2588.73887391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45850125 eV energy without entropy = -445.46174891 energy(sigma->0) = -445.45958381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.8450743E-02 (-0.1177253E-01) number of electron 325.9999910 magnetization augmentation part 9.1864531 magnetization Broyden mixing: rms(total) = 0.48033E-01 rms(broyden)= 0.47994E-01 rms(prec ) = 0.51666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4642 2.4111 1.7974 0.9768 1.0679 1.0679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37866.03038427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22247719 PAW double counting = 35238.46704998 -34569.12407739 entropy T*S EENTRO = 0.00323833 eigenvalues EBANDS = -2578.32281956 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46695199 eV energy without entropy = -445.47019032 energy(sigma->0) = -445.46803144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3892588E-02 (-0.1861126E-02) number of electron 325.9999910 magnetization augmentation part 9.2001804 magnetization Broyden mixing: rms(total) = 0.18221E-01 rms(broyden)= 0.18206E-01 rms(prec ) = 0.21776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 2.5559 1.8786 1.2197 0.9840 1.0538 1.0538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37865.35190873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10236793 PAW double counting = 35090.84512783 -34421.37023288 entropy T*S EENTRO = 0.00322313 eigenvalues EBANDS = -2579.01698559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47084458 eV energy without entropy = -445.47406772 energy(sigma->0) = -445.47191896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2227908E-02 (-0.5739710E-03) number of electron 325.9999910 magnetization augmentation part 9.2031594 magnetization Broyden mixing: rms(total) = 0.10505E-01 rms(broyden)= 0.10498E-01 rms(prec ) = 0.13695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 2.6982 2.4765 0.9498 1.1045 1.1045 1.0457 1.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37868.28195387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.27106355 PAW double counting = 35092.35857082 -34422.88750569 entropy T*S EENTRO = 0.00322209 eigenvalues EBANDS = -2576.25403311 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47307249 eV energy without entropy = -445.47629459 energy(sigma->0) = -445.47414652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2077648E-02 (-0.2091591E-03) number of electron 325.9999910 magnetization augmentation part 9.1993287 magnetization Broyden mixing: rms(total) = 0.56970E-02 rms(broyden)= 0.56932E-02 rms(prec ) = 0.83306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4244 2.6869 2.2774 1.1941 1.0040 1.1036 1.1036 1.0127 1.0127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.03138926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34543303 PAW double counting = 35061.49539155 -34392.01190574 entropy T*S EENTRO = 0.00321823 eigenvalues EBANDS = -2574.59346168 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47515014 eV energy without entropy = -445.47836837 energy(sigma->0) = -445.47622288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9540316E-03 (-0.3840792E-04) number of electron 325.9999910 magnetization augmentation part 9.2009434 magnetization Broyden mixing: rms(total) = 0.41475E-02 rms(broyden)= 0.41457E-02 rms(prec ) = 0.67187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 2.8184 2.3040 1.5145 1.1326 1.1326 1.0269 1.0269 0.9908 0.7524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.15910180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.35011168 PAW double counting = 35060.27757634 -34390.79800119 entropy T*S EENTRO = 0.00321822 eigenvalues EBANDS = -2574.46747114 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47610417 eV energy without entropy = -445.47932239 energy(sigma->0) = -445.47717691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2054387E-02 (-0.3847975E-04) number of electron 325.9999910 magnetization augmentation part 9.2003928 magnetization Broyden mixing: rms(total) = 0.28142E-02 rms(broyden)= 0.28125E-02 rms(prec ) = 0.45917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5103 3.4387 2.4853 2.2392 1.0236 1.0236 1.0546 1.0546 1.0743 0.9280 0.7816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.87554907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38084339 PAW double counting = 35050.06774604 -34380.59464603 entropy T*S EENTRO = 0.00321784 eigenvalues EBANDS = -2573.77733444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47815856 eV energy without entropy = -445.48137639 energy(sigma->0) = -445.47923117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2167837E-02 (-0.3575489E-04) number of electron 325.9999910 magnetization augmentation part 9.2010110 magnetization Broyden mixing: rms(total) = 0.25779E-02 rms(broyden)= 0.25768E-02 rms(prec ) = 0.32789E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5635 3.9141 2.5180 2.5180 1.0601 1.0601 1.0558 1.0558 0.8422 1.0416 1.0416 1.0913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37871.17675949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38765642 PAW double counting = 35040.48749101 -34371.01752686 entropy T*S EENTRO = 0.00321700 eigenvalues EBANDS = -2573.48196820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48032639 eV energy without entropy = -445.48354340 energy(sigma->0) = -445.48139873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.1172337E-02 (-0.3195092E-04) number of electron 325.9999910 magnetization augmentation part 9.2023577 magnetization Broyden mixing: rms(total) = 0.17661E-02 rms(broyden)= 0.17642E-02 rms(prec ) = 0.20959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5996 4.4579 2.5850 2.5006 1.4215 1.0436 1.0436 1.1772 1.1772 0.9497 0.9497 0.9448 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37871.05852887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38255271 PAW double counting = 35047.52797205 -34378.05688674 entropy T*S EENTRO = 0.00321694 eigenvalues EBANDS = -2573.59738856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48149873 eV energy without entropy = -445.48471567 energy(sigma->0) = -445.48257104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.4883356E-03 (-0.1263003E-04) number of electron 325.9999910 magnetization augmentation part 9.2018819 magnetization Broyden mixing: rms(total) = 0.18901E-02 rms(broyden)= 0.18889E-02 rms(prec ) = 0.20574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 5.1976 2.7996 2.3086 1.9681 1.0383 1.0383 1.0175 1.0175 1.1003 1.1003 0.9785 0.8840 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.96676383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38309635 PAW double counting = 35055.39774498 -34385.92605336 entropy T*S EENTRO = 0.00321696 eigenvalues EBANDS = -2573.69079190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48198707 eV energy without entropy = -445.48520403 energy(sigma->0) = -445.48305939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.1472532E-03 (-0.3616857E-05) number of electron 325.9999910 magnetization augmentation part 9.2015780 magnetization Broyden mixing: rms(total) = 0.12150E-02 rms(broyden)= 0.12146E-02 rms(prec ) = 0.13381E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6863 6.1010 3.0075 2.3329 2.3329 1.0869 1.0869 1.0272 1.0272 0.9142 0.9142 0.9918 0.9918 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.87119642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38029629 PAW double counting = 35055.54811097 -34386.07594103 entropy T*S EENTRO = 0.00321710 eigenvalues EBANDS = -2573.78418495 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48213432 eV energy without entropy = -445.48535142 energy(sigma->0) = -445.48320669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1081579E-03 (-0.3318161E-05) number of electron 325.9999910 magnetization augmentation part 9.2016759 magnetization Broyden mixing: rms(total) = 0.62170E-03 rms(broyden)= 0.62078E-03 rms(prec ) = 0.70989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6777 6.5154 3.0064 2.3965 2.3965 1.0113 1.0113 1.0419 1.0419 1.0182 1.0182 1.0305 1.0305 0.9663 0.9663 0.7143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.75211263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37770654 PAW double counting = 35056.43357979 -34386.96013673 entropy T*S EENTRO = 0.00321727 eigenvalues EBANDS = -2573.90206045 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48224248 eV energy without entropy = -445.48545975 energy(sigma->0) = -445.48331490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.5243095E-04 (-0.8166893E-06) number of electron 325.9999910 magnetization augmentation part 9.2014478 magnetization Broyden mixing: rms(total) = 0.44299E-03 rms(broyden)= 0.44275E-03 rms(prec ) = 0.51110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6742 6.8973 3.0878 2.4666 2.2481 1.0387 1.0387 1.2993 1.2993 1.0063 1.0063 0.9253 0.9253 0.9036 0.9036 0.8703 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.70660695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37861082 PAW double counting = 35056.71033289 -34387.23696761 entropy T*S EENTRO = 0.00321731 eigenvalues EBANDS = -2573.94844509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48229491 eV energy without entropy = -445.48551222 energy(sigma->0) = -445.48336735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.3921180E-04 (-0.4558148E-06) number of electron 325.9999910 magnetization augmentation part 9.2013835 magnetization Broyden mixing: rms(total) = 0.38386E-03 rms(broyden)= 0.38374E-03 rms(prec ) = 0.43582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6896 7.2446 3.1474 2.4183 2.2100 1.6000 0.9828 0.9828 1.2480 1.2480 1.0567 1.0567 1.0515 1.0515 0.8839 0.8839 0.8641 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.64768027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37806798 PAW double counting = 35055.77473356 -34386.30127369 entropy T*S EENTRO = 0.00321729 eigenvalues EBANDS = -2574.00696272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48233412 eV energy without entropy = -445.48555141 energy(sigma->0) = -445.48340655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.3602138E-04 (-0.2479222E-06) number of electron 325.9999910 magnetization augmentation part 9.2014095 magnetization Broyden mixing: rms(total) = 0.21080E-03 rms(broyden)= 0.21072E-03 rms(prec ) = 0.25145E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7343 7.5596 3.4718 2.5804 2.2652 2.2652 1.0256 1.0256 1.2301 1.2301 0.9871 0.9871 1.0050 1.0050 1.0205 1.0205 0.9499 0.7944 0.7944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.57014418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37703584 PAW double counting = 35054.14639391 -34384.67298831 entropy T*S EENTRO = 0.00321726 eigenvalues EBANDS = -2574.08344839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48237014 eV energy without entropy = -445.48558740 energy(sigma->0) = -445.48344256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.2622703E-04 (-0.3284488E-06) number of electron 325.9999910 magnetization augmentation part 9.2014849 magnetization Broyden mixing: rms(total) = 0.16496E-03 rms(broyden)= 0.16476E-03 rms(prec ) = 0.18364E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7190 7.7376 3.5902 2.8618 2.2895 2.2895 1.0176 1.0176 1.2077 1.2077 1.0210 1.0210 1.0779 1.0779 0.8754 0.8754 0.9345 0.9345 0.8627 0.7621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.49450656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37619949 PAW double counting = 35053.40781817 -34383.93444782 entropy T*S EENTRO = 0.00321723 eigenvalues EBANDS = -2574.15824060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48239637 eV energy without entropy = -445.48561360 energy(sigma->0) = -445.48346878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.8701067E-05 (-0.1046668E-06) number of electron 325.9999910 magnetization augmentation part 9.2014849 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.43568952 -Hartree energ DENC = -37870.47712105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.37661848 PAW double counting = 35053.66130668 -34384.18797601 entropy T*S EENTRO = 0.00321722 eigenvalues EBANDS = -2574.17601412 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48240507 eV energy without entropy = -445.48562229 energy(sigma->0) = -445.48347748 -------------------------------------------------------------------------------------------------------- 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 -89.3068 2 -89.3453 3 -89.3055 4 -89.3251 5 -89.6520 6 -89.6267 7 -89.2267 8 -89.6577 9 -89.2251 10 -89.6540 11 -91.3268 12 -89.2649 13 -89.3175 14 -89.2790 15 -89.3788 16 -89.5987 17 -89.5709 18 -89.3415 19 -89.6496 20 -89.3546 21 -89.6595 22 -89.3014 23 -89.3617 24 -89.3043 25 -89.3219 26 -89.8473 27 -89.6106 28 -89.1885 29 -89.6603 30 -89.2189 31 -89.6504 32 -89.2709 33 -89.3223 34 -89.2778 35 -89.3743 36 -89.5019 37 -89.8146 38 -89.3831 39 -89.6472 40 -89.4031 41 -89.6598 42 -91.0720 43 -76.9230 44 -76.5414 45 -76.4801 46 -76.4853 47 -76.4613 48 -76.5510 49 -76.4832 50 -76.4830 51 -76.4888 52 -76.5042 53 -76.4745 54 -76.4808 55 -76.5030 56 -76.7353 57 -76.4842 58 -76.4783 59 -39.7362 60 -39.7859 61 -39.8192 62 -39.7196 63 -40.6944 64 -39.8175 65 -39.7874 66 -40.6232 67 -39.6778 68 -39.7932 69 -39.8162 70 -39.7224 71 -39.8184 72 -39.7843 73 -40.7731 74 -70.7334 75 -81.4448 76 -81.4804 77 -81.1788 78 -81.7215 79 -79.4331 80 -81.4946 E-fermi : -0.0764 XC(G=0): -5.5292 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.1208 2.00000 2 -25.8666 2.00000 3 -25.5608 2.00000 4 -25.4182 2.00000 5 -25.2601 2.00000 6 -24.1989 2.00000 7 -21.3028 2.00000 8 -21.2144 2.00000 9 -21.1714 2.00000 10 -21.0462 2.00000 11 -20.9726 2.00000 12 -20.8139 2.00000 13 -20.7384 2.00000 14 -20.7332 2.00000 15 -20.7120 2.00000 16 -20.6868 2.00000 17 -20.6859 2.00000 18 -20.6818 2.00000 19 -20.6784 2.00000 20 -20.2490 2.00000 21 -20.1874 2.00000 22 -20.1787 2.00000 23 -16.2854 2.00000 24 -11.8782 2.00000 25 -11.2619 2.00000 26 -10.9974 2.00000 27 -10.8088 2.00000 28 -10.7157 2.00000 29 -10.5704 2.00000 30 -10.3440 2.00000 31 -10.2814 2.00000 32 -10.1749 2.00000 33 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2.00000 86 -5.8809 2.00000 87 -5.8349 2.00000 88 -5.7607 2.00000 89 -5.6487 2.00000 90 -5.4947 2.00000 91 -5.4537 2.00000 92 -5.3709 2.00000 93 -5.3142 2.00000 94 -5.2273 2.00000 95 -5.2041 2.00000 96 -5.1531 2.00000 97 -5.0784 2.00000 98 -5.0693 2.00000 99 -4.9170 2.00000 100 -4.8170 2.00000 101 -4.7915 2.00000 102 -4.6904 2.00000 103 -4.6036 2.00000 104 -4.5335 2.00000 105 -4.5067 2.00000 106 -4.4961 2.00000 107 -4.4614 2.00000 108 -4.3678 2.00000 109 -4.2908 2.00000 110 -4.2553 2.00000 111 -4.2369 2.00000 112 -4.2073 2.00000 113 -4.1993 2.00000 114 -4.1708 2.00000 115 -4.1312 2.00000 116 -4.0678 2.00000 117 -4.0657 2.00000 118 -4.0418 2.00000 119 -3.9974 2.00000 120 -3.9078 2.00000 121 -3.8952 2.00000 122 -3.7353 2.00000 123 -3.7057 2.00000 124 -3.6059 2.00000 125 -3.5922 2.00000 126 -3.5139 2.00000 127 -3.4877 2.00000 128 -3.4005 2.00000 129 -3.3204 2.00000 130 -3.2617 2.00000 131 -3.2421 2.00000 132 -3.2233 2.00000 133 -3.1359 2.00000 134 -3.0974 2.00000 135 -3.0549 2.00000 136 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-.151E+02 -.157E-03 -.109E-02 0.382E-03 0.575E+02 -.831E+03 -.794E+02 -.616E+02 0.892E+03 0.930E+02 0.379E+01 -.565E+02 -.127E+02 0.147E-03 -.993E-03 -.199E-03 -.213E+03 -.887E+03 0.277E+03 0.237E+03 0.907E+03 -.300E+03 -.245E+02 -.207E+02 0.227E+02 -.263E-03 -.111E-02 0.290E-03 ----------------------------------------------------------------------------------------------- -.726E+02 0.500E+02 0.277E+02 -.568E-13 0.136E-11 0.171E-12 0.726E+02 -.500E+02 -.277E+02 -.317E-03 -.641E-02 0.861E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50351 7.78540 0.68955 0.002858 0.004464 -0.030007 6.50976 9.75451 4.81207 -0.020984 0.019161 0.018469 0.75584 7.78251 2.08453 0.005932 -0.005188 0.030469 0.75697 9.71137 3.44796 -0.007699 0.014012 0.000590 6.55374 13.69061 4.73346 -0.001813 -0.116891 -0.077105 0.78683 13.61137 3.33277 -0.096181 -0.125252 0.043807 6.51223 11.62443 0.70244 -0.017548 0.034449 -0.046859 6.47638 5.81253 4.79081 -0.000003 0.042933 -0.032001 0.76221 11.61426 2.07778 -0.044818 -0.003922 -0.022408 0.72786 5.79332 3.40303 0.002153 0.044356 0.040561 2.50599 16.57545 5.58690 0.504532 1.040702 0.837251 6.50650 7.79759 6.12586 0.006193 -0.007292 -0.024186 6.50796 9.72178 10.16976 0.015925 0.035497 0.009912 0.75907 7.81547 7.51335 0.010142 0.012188 0.043004 0.76415 9.79977 8.81335 -0.003586 -0.025318 -0.038579 6.50896 13.63198 10.26447 0.220533 -0.064088 -0.141042 0.80346 13.74729 8.92421 -0.200740 -1.024737 0.589468 6.51790 11.74622 6.11063 -0.002944 -0.021030 -0.069069 6.47561 5.79272 10.21519 0.006619 0.042653 -0.039529 0.75859 11.79894 7.50381 0.007737 0.020431 0.081450 0.72965 5.81520 8.83334 0.005017 0.060009 0.021161 2.67257 7.78630 0.68989 -0.003404 -0.015191 -0.032113 2.67220 9.76176 4.80839 0.026489 -0.040216 -0.004419 4.58788 7.78567 2.08478 0.000813 0.023486 0.042906 4.59412 9.71439 3.45286 0.004109 0.034357 -0.005824 2.71424 13.60022 4.66205 -0.025374 0.483287 0.335365 4.65286 13.63423 3.34356 0.053153 -0.067400 0.077292 2.68816 11.60784 0.73343 0.015540 -0.024876 0.017917 2.64401 5.80931 4.78896 0.000259 0.053390 -0.031661 4.60748 11.62773 2.09278 0.057776 -0.030139 -0.036360 4.56026 5.79879 3.40454 0.001306 0.037904 0.037575 2.67193 7.79873 6.12109 -0.004549 -0.013194 -0.028932 2.67970 9.72525 10.17631 -0.015821 -0.004500 0.001397 4.58810 7.80672 7.50836 -0.004677 -0.004162 0.023033 4.59192 9.77991 8.81185 -0.000538 0.001843 -0.033795 2.67706 13.58725 10.31486 0.025496 -0.098686 -0.115977 4.56530 13.66155 8.93404 0.096990 0.402888 -0.272408 2.67398 11.74158 6.12092 -0.018232 -0.149633 -0.023205 2.64521 5.79232 10.21645 -0.003583 0.044283 -0.036964 4.59743 11.76357 7.48618 0.005188 -0.022029 0.086440 4.55988 5.81145 8.83107 -0.001378 0.049634 0.031858 4.66426 16.69295 7.97475 0.188063 -0.174822 -0.279282 2.69486 15.00599 5.65016 -0.071998 -1.140393 -0.635098 0.85238 14.94754 2.30489 -0.026921 0.031417 -0.074236 2.56195 4.50643 5.86009 0.018248 -0.004156 0.044849 0.64383 4.48119 2.34324 0.016149 -0.008539 -0.042225 2.78377 14.91935 0.49821 0.017303 0.110120 0.170151 1.05558 15.20725 8.22575 0.324318 0.340808 -0.212461 2.56064 4.48352 0.44268 0.016061 -0.012931 0.042247 0.64668 4.52650 7.74527 0.017402 -0.008928 -0.039679 6.52888 15.03357 5.73112 -0.179785 -0.184276 0.061599 4.69957 14.96470 2.30980 -0.032572 -0.012651 -0.018412 6.39217 4.51158 5.86382 0.017583 -0.016269 0.041599 4.47772 4.48831 2.34296 0.014614 -0.018659 -0.042795 6.59591 14.94947 0.47808 0.011276 0.059081 0.038623 4.51616 15.10162 8.02368 0.108197 -0.811447 0.380006 6.39276 4.48421 0.44150 0.012464 -0.014399 0.042808 4.47700 4.51933 7.74758 0.017643 -0.013724 -0.041607 0.09407 15.01972 1.63820 0.016200 0.035478 0.033715 7.15151 4.43450 6.51892 -0.011985 -0.003095 -0.010891 1.40129 4.39857 1.68828 -0.011735 -0.002450 0.010726 2.01811 15.03029 1.14520 0.003830 0.026757 -0.002175 0.28232 15.69333 7.92192 -0.463348 0.483402 -0.248410 7.15002 4.40135 1.09676 -0.012708 -0.002937 -0.011780 1.40726 4.44300 7.09213 -0.014023 -0.000062 0.015221 7.20594 15.71779 5.61607 0.149025 0.289151 -0.065789 3.93351 15.02595 1.65099 0.000028 0.043303 -0.003531 3.32079 4.42653 6.51521 -0.014686 0.002751 -0.013101 5.23478 4.40502 1.68771 -0.011332 -0.002699 0.010507 5.83901 15.03845 1.13968 -0.031464 0.033836 0.021249 3.31797 4.40206 1.09778 -0.010162 -0.003002 -0.008748 5.23710 4.43898 7.09350 -0.011367 -0.002401 0.012110 3.23743 19.15849 7.18981 0.202214 -3.747669 -0.803732 3.68097 17.34856 6.69272 0.217011 0.564988 -1.377049 6.16770 17.18579 7.77405 0.074919 -0.178134 0.049800 2.61383 17.22132 4.15225 0.210840 0.017986 -0.284260 4.16611 17.31681 9.32553 -0.247485 0.337065 0.727674 1.04354 16.99829 6.08949 -0.191433 -0.076532 0.000850 3.17756 20.02399 7.38594 -0.318534 3.851683 0.902150 4.64769 18.07691 5.79138 -0.592739 -0.425833 0.381894 ----------------------------------------------------------------------------------- total drift: 0.041941 0.002524 0.029668 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4824050706 eV energy without entropy= -445.4856222862 energy(sigma->0) = -445.48347748 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.927 0.057 1.707 2 0.722 0.929 0.061 1.712 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.063 1.719 5 0.705 0.923 0.156 1.784 6 0.707 0.933 0.151 1.791 7 0.724 0.938 0.059 1.721 8 0.706 0.915 0.148 1.769 9 0.723 0.944 0.060 1.728 10 0.706 0.917 0.148 1.770 11 0.631 0.964 0.498 2.094 12 0.724 0.929 0.058 1.711 13 0.722 0.933 0.062 1.718 14 0.724 0.924 0.057 1.706 15 0.722 0.921 0.060 1.704 16 0.709 0.921 0.148 1.778 17 0.706 0.935 0.170 1.811 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.772 20 0.724 0.920 0.056 1.699 21 0.706 0.915 0.148 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.928 0.061 1.711 24 0.723 0.927 0.057 1.707 25 0.722 0.932 0.062 1.717 26 0.710 0.906 0.139 1.755 27 0.708 0.930 0.151 1.789 28 0.723 0.949 0.061 1.733 29 0.706 0.915 0.148 1.769 30 0.723 0.942 0.060 1.725 31 0.706 0.917 0.148 1.771 32 0.724 0.928 0.057 1.709 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.708 0.941 0.154 1.803 37 0.706 0.902 0.143 1.752 38 0.722 0.931 0.058 1.711 39 0.706 0.917 0.148 1.771 40 0.722 0.924 0.057 1.703 41 0.706 0.915 0.148 1.769 42 0.631 0.977 0.511 2.119 43 1.242 2.963 0.006 4.211 44 1.247 2.932 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.193 48 1.249 2.952 0.011 4.212 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.940 0.010 4.197 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.190 56 1.237 2.966 0.005 4.208 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.154 0.006 0.000 0.161 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.152 0.006 0.000 0.158 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.163 0.010 0.001 0.174 74 0.996 2.042 0.016 3.053 75 1.474 3.752 0.006 5.232 76 1.476 3.751 0.006 5.233 77 1.475 3.758 0.006 5.239 78 1.473 3.755 0.005 5.234 79 1.471 3.783 0.010 5.264 80 1.495 3.621 0.008 5.123 -------------------------------------------------- tot 61.84 110.55 5.03 177.42 total amount of memory used by VASP MPI-rank0 810220. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9205. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 710.121 User time (sec): 708.341 System time (sec): 1.780 Elapsed time (sec): 710.183 Maximum memory used (kb): 1576128. Average memory used (kb): N/A Minor page faults: 167984 Major page faults: 0 Voluntary context switches: 7546