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 14:13:06 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.857 0.541 0.437- 51 1.67 6 2.35 27 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.69 5 2.35 9 2.36 26 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.36 16 2.36 9 2.36 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 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.37 3 2.38 11 0.322 0.657 0.523- 43 1.58 76 1.59 78 1.62 74 1.74 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.309 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.39 16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.35 7 2.36 17 0.100 0.543 0.824- 48 1.62 16 2.35 36 2.36 20 2.42 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.39 17 2.42 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.36 4 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.460 0.196- 25 2.34 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.350 0.537 0.951- 47 1.69 37 2.35 28 2.35 17 2.36 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.351 0.464 0.563- 20 2.37 40 2.37 23 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 38 2.37 18 2.38 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.605 0.659 0.742- 75 1.58 77 1.58 56 1.61 74 1.77 43 0.356 0.595 0.518- 11 1.58 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 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 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.132 0.602 0.772- 63 1.00 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.858 0.593 0.532- 66 0.98 5 1.67 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.743- 42 1.61 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.060 0.624 0.715- 48 1.00 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.621 0.525- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.104- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.751 0.652- 79 0.97 74 0.466 0.686 0.627- 80 1.64 11 1.74 42 1.77 75 0.798 0.679 0.720- 42 1.58 76 0.314 0.677 0.384- 11 1.59 77 0.546 0.681 0.873- 42 1.58 78 0.127 0.668 0.572- 11 1.62 79 0.433 0.789 0.664- 73 0.97 80 0.583 0.708 0.510- 74 1.64 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) 0.848951040 0.307554340 0.062913310 0.849445240 0.385213050 0.444379110 0.098868710 0.307295310 0.192524020 0.098837600 0.383429640 0.317669350 0.857257590 0.541492260 0.436904570 0.102992730 0.537500640 0.306833730 0.847725220 0.458855370 0.066292190 0.845315970 0.229659230 0.442061760 0.099364740 0.458525710 0.191759720 0.095131220 0.228905070 0.313943750 0.322058000 0.656752980 0.522564470 0.849370980 0.307926760 0.564938880 0.849324800 0.384257060 0.939140430 0.099097020 0.308762750 0.694050340 0.099933280 0.387038500 0.812996040 0.849862940 0.537226280 0.948861570 0.100206140 0.542600290 0.824064490 0.850811380 0.464084220 0.561595470 0.845366470 0.228894670 0.942526810 0.099778160 0.465532260 0.691319950 0.095466950 0.229939840 0.814968320 0.349016980 0.307537620 0.063029090 0.349549610 0.384920630 0.443587160 0.599041520 0.307702040 0.192550670 0.600048590 0.383657530 0.318199060 0.353722420 0.539977240 0.432767760 0.606834000 0.539599620 0.310347780 0.352324600 0.458856430 0.067856670 0.345153270 0.229400500 0.441899470 0.601288990 0.459797510 0.196174900 0.595286620 0.229244530 0.313995080 0.348696110 0.307681470 0.564791580 0.350276240 0.384359320 0.939751570 0.598967150 0.308273760 0.693346550 0.599701230 0.386356330 0.812218580 0.349514480 0.536808410 0.950829330 0.598217760 0.539464480 0.824781980 0.350504150 0.463617710 0.562824770 0.345387980 0.228889660 0.942697710 0.601094550 0.464694080 0.691531590 0.595308530 0.229610270 0.814856760 0.604617380 0.659458250 0.742188420 0.355525590 0.595082480 0.517509810 0.111941990 0.589872240 0.210817950 0.334353840 0.177965840 0.540710520 0.084032480 0.177152860 0.216003910 0.363868600 0.589119620 0.046388700 0.131669230 0.601714000 0.772053260 0.334186400 0.177285090 0.041032600 0.084387580 0.179194120 0.714250660 0.858420650 0.593023650 0.532398180 0.613862000 0.591027000 0.212053250 0.834141300 0.178303420 0.541084040 0.584424210 0.177531470 0.215935430 0.862067570 0.589783510 0.043875820 0.593603220 0.596002270 0.743409760 0.834303330 0.177310130 0.040909730 0.584225370 0.178713510 0.714566210 0.012580940 0.593577750 0.150094020 0.933323700 0.175122770 0.601312470 0.183035710 0.173719300 0.155845350 0.263157980 0.593589900 0.105589250 0.060431500 0.623909920 0.715421810 0.933257800 0.173856120 0.101125450 0.183856490 0.175618510 0.654378510 0.946330470 0.621077380 0.524980010 0.514117990 0.594133900 0.151176830 0.433403950 0.174680020 0.600982660 0.683363680 0.174037390 0.155734880 0.763304000 0.593834240 0.104394420 0.433210430 0.173916740 0.101201990 0.683560980 0.175372900 0.654484650 0.436486930 0.750665970 0.652428540 0.466484070 0.685624190 0.626569280 0.798012560 0.678819080 0.719820540 0.314312180 0.676858090 0.383511600 0.546467310 0.680960880 0.873038670 0.126977990 0.668302620 0.572088060 0.432697250 0.788754540 0.664372920 0.582937060 0.707567280 0.510164810 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) 0.84895104 0.30755434 0.06291331 0.84944524 0.38521305 0.44437911 0.09886871 0.30729531 0.19252402 0.09883760 0.38342964 0.31766935 0.85725759 0.54149226 0.43690457 0.10299273 0.53750064 0.30683373 0.84772522 0.45885537 0.06629219 0.84531597 0.22965923 0.44206176 0.09936474 0.45852571 0.19175972 0.09513122 0.22890507 0.31394375 0.32205800 0.65675298 0.52256447 0.84937098 0.30792676 0.56493888 0.84932480 0.38425706 0.93914043 0.09909702 0.30876275 0.69405034 0.09993328 0.38703850 0.81299604 0.84986294 0.53722628 0.94886157 0.10020614 0.54260029 0.82406449 0.85081138 0.46408422 0.56159547 0.84536647 0.22889467 0.94252681 0.09977816 0.46553226 0.69131995 0.09546695 0.22993984 0.81496832 0.34901698 0.30753762 0.06302909 0.34954961 0.38492063 0.44358716 0.59904152 0.30770204 0.19255067 0.60004859 0.38365753 0.31819906 0.35372242 0.53997724 0.43276776 0.60683400 0.53959962 0.31034778 0.35232460 0.45885643 0.06785667 0.34515327 0.22940050 0.44189947 0.60128899 0.45979751 0.19617490 0.59528662 0.22924453 0.31399508 0.34869611 0.30768147 0.56479158 0.35027624 0.38435932 0.93975157 0.59896715 0.30827376 0.69334655 0.59970123 0.38635633 0.81221858 0.34951448 0.53680841 0.95082933 0.59821776 0.53946448 0.82478198 0.35050415 0.46361771 0.56282477 0.34538798 0.22888966 0.94269771 0.60109455 0.46469408 0.69153159 0.59530853 0.22961027 0.81485676 0.60461738 0.65945825 0.74218842 0.35552559 0.59508248 0.51750981 0.11194199 0.58987224 0.21081795 0.33435384 0.17796584 0.54071052 0.08403248 0.17715286 0.21600391 0.36386860 0.58911962 0.04638870 0.13166923 0.60171400 0.77205326 0.33418640 0.17728509 0.04103260 0.08438758 0.17919412 0.71425066 0.85842065 0.59302365 0.53239818 0.61386200 0.59102700 0.21205325 0.83414130 0.17830342 0.54108404 0.58442421 0.17753147 0.21593543 0.86206757 0.58978351 0.04387582 0.59360322 0.59600227 0.74340976 0.83430333 0.17731013 0.04090973 0.58422537 0.17871351 0.71456621 0.01258094 0.59357775 0.15009402 0.93332370 0.17512277 0.60131247 0.18303571 0.17371930 0.15584535 0.26315798 0.59358990 0.10558925 0.06043150 0.62390992 0.71542181 0.93325780 0.17385612 0.10112545 0.18385649 0.17561851 0.65437851 0.94633047 0.62107738 0.52498001 0.51411799 0.59413390 0.15117683 0.43340395 0.17468002 0.60098266 0.68336368 0.17403739 0.15573488 0.76330400 0.59383424 0.10439442 0.43321043 0.17391674 0.10120199 0.68356098 0.17537290 0.65448465 0.43648693 0.75066597 0.65242854 0.46648407 0.68562419 0.62656928 0.79801256 0.67881908 0.71982054 0.31431218 0.67685809 0.38351160 0.54646731 0.68096088 0.87303867 0.12697799 0.66830262 0.57208806 0.43269725 0.78875454 0.66437292 0.58293706 0.70756728 0.51016481 position of ions in cartesian coordinates (Angst): 6.50559671 7.78918273 0.68180790 6.50938382 9.75598275 4.81585195 0.75764081 7.78262248 2.08643286 0.75740241 9.71081575 3.44266534 6.56925064 13.71394128 4.73484842 0.78924359 13.61284871 3.32523691 6.49620313 11.62106287 0.71842570 6.47774081 5.81639559 4.79073823 0.76144194 11.61271384 2.07814994 0.72900005 5.79729558 3.40229004 2.46796266 16.63305732 5.66316703 6.50881476 7.79861471 6.12238953 6.50846087 9.73177115 10.17770902 0.75939037 7.81978716 7.52160399 0.76579872 9.80221446 8.81064946 6.51258470 13.60590021 10.28305954 0.76788967 13.74200346 8.93060113 6.51985269 11.75348977 6.08615612 6.47812780 5.79703219 10.21440810 0.76461002 11.79016312 7.49201404 0.73157278 5.82350238 8.83202358 2.67455202 7.78875927 0.68306264 2.67863362 9.74857686 4.80726939 4.59051507 7.79292341 2.08672167 4.59823235 9.71658734 3.44840594 2.71061028 13.67557158 4.69001673 4.65022963 13.66600790 3.36331958 2.69989864 11.62108972 0.73538038 2.64494402 5.80984294 4.78897945 4.60773766 11.64492370 2.12599840 4.56174090 5.80589282 3.40284632 2.67209316 7.79240245 6.12079320 2.68420185 9.73436101 10.18433210 4.58994517 7.80740290 7.51397683 4.59557050 9.78493768 8.80222393 2.67836441 13.59531715 10.30438466 4.58420252 13.66258531 8.93837676 2.68594835 11.74167485 6.09947837 2.64674263 5.79690531 10.21626018 4.60624765 11.76893521 7.49430764 4.56190880 5.81515562 8.83081457 4.63324344 16.70157153 8.04328888 2.72442815 15.07117790 5.60838836 0.85782266 14.93922232 2.28468894 2.56218691 4.50719846 5.85982049 0.64394930 4.48660876 2.34089053 2.78836147 14.92016132 0.50272640 1.00899448 15.23912911 8.36694191 2.56090380 4.48995765 0.44468095 0.64667046 4.53830612 7.74052011 6.57816328 15.01903556 5.76973750 4.70408589 14.96846801 2.29807620 6.39210820 4.51574808 5.86386842 4.47850116 4.49619752 2.34014840 6.60611000 14.93697513 0.47549367 4.54884084 15.09447269 8.05652486 6.39334985 4.49059181 0.44334938 4.47697743 4.52613410 7.74393980 0.09640900 15.03306881 1.62660792 7.15215285 4.43519430 6.51657958 1.40262095 4.39964974 1.68893658 2.01660592 15.03337653 1.14429816 0.46309263 15.80126742 7.75321216 7.15164785 4.40311487 1.09592279 1.40891067 4.44774951 7.09167005 7.25182502 15.72952994 5.68934486 3.93973757 15.04715398 1.63834261 3.32121781 4.42398112 6.51300534 5.23668422 4.40770575 1.68773939 5.84927488 15.03956473 1.13134947 3.31973485 4.40465014 1.09675228 5.23819615 4.44152914 7.09282032 3.34484299 19.01151649 7.07053772 3.57471408 17.36425536 6.79029420 6.11525005 17.19190778 7.80088235 2.40860567 17.14224336 4.15621492 4.18763364 17.24615144 9.46134706 0.97304504 16.92556581 6.19986705 3.31580230 19.97615523 7.19998207 4.46710498 17.91999045 5.52878869 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 4217 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2095455E+04 (-0.1161186E+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 = 23404.24138093 -Hartree energ DENC = -37579.63672942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24680931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00402063 eigenvalues EBANDS = -539.47975518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.45503791 eV energy without entropy = 2095.45905854 energy(sigma->0) = 2095.45637812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2234483E+04 (-0.2147416E+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 = 23404.24138093 -Hartree energ DENC = -37579.63672942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24680931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00591793 eigenvalues EBANDS = -2773.97253874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.02780710 eV energy without entropy = -139.03372503 energy(sigma->0) = -139.02977975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3226319E+03 (-0.3192924E+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 = 23404.24138093 -Hartree energ DENC = -37579.63672942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24680931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01318643 eigenvalues EBANDS = -3096.61171245 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.65971231 eV energy without entropy = -461.67289874 energy(sigma->0) = -461.66410779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1280648E+02 (-0.1270066E+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 = 23404.24138093 -Hartree energ DENC = -37579.63672942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24680931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02897062 eigenvalues EBANDS = -3109.37603227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.46618918 eV energy without entropy = -474.43721856 energy(sigma->0) = -474.45653230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4317715E+00 (-0.4310415E+00) number of electron 325.9999827 magnetization augmentation part 11.8940499 magnetization Broyden mixing: rms(total) = 0.42256E+01 rms(broyden)= 0.42218E+01 rms(prec ) = 0.43822E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -37579.63672942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24680931 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02818142 eigenvalues EBANDS = -3109.80859296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.89796067 eV energy without entropy = -474.86977925 energy(sigma->0) = -474.88856686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2920254E+02 (-0.1281559E+02) number of electron 325.9999844 magnetization augmentation part 9.4638938 magnetization Broyden mixing: rms(total) = 0.25204E+01 rms(broyden)= 0.25194E+01 rms(prec ) = 0.25495E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0548 1.0548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -37974.95562762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.37852661 PAW double counting = 19939.72289963 -19270.37364839 entropy T*S EENTRO = 0.00439067 eigenvalues EBANDS = -2704.59521671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69542067 eV energy without entropy = -445.69981134 energy(sigma->0) = -445.69688423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.5811114E-01 (-0.1665666E+01) number of electron 325.9999845 magnetization augmentation part 8.8856008 magnetization Broyden mixing: rms(total) = 0.10745E+01 rms(broyden)= 0.10743E+01 rms(prec ) = 0.11011E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 1.1879 1.1879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38039.23400457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.89377936 PAW double counting = 28246.77355805 -27577.42703253 entropy T*S EENTRO = 0.01355215 eigenvalues EBANDS = -2645.78041713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.63730953 eV energy without entropy = -445.65086168 energy(sigma->0) = -445.64182692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3391880E+00 (-0.3764013E+00) number of electron 325.9999846 magnetization augmentation part 9.2969470 magnetization Broyden mixing: rms(total) = 0.58312E+00 rms(broyden)= 0.58195E+00 rms(prec ) = 0.63000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2043 1.7214 0.9457 0.9457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38051.47877933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.59345256 PAW double counting = 31587.37399239 -30917.64308423 entropy T*S EENTRO = -0.04172981 eigenvalues EBANDS = -2635.22522822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29812149 eV energy without entropy = -445.25639168 energy(sigma->0) = -445.28421156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.1549891E+00 (-0.6388079E+00) number of electron 325.9999843 magnetization augmentation part 9.1646189 magnetization Broyden mixing: rms(total) = 0.37681E+00 rms(broyden)= 0.37541E+00 rms(prec ) = 0.39998E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2153 2.3642 1.0052 1.0052 0.4864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38083.12443952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.57004353 PAW double counting = 33373.05826001 -32703.70029379 entropy T*S EENTRO = 0.00337087 eigenvalues EBANDS = -2606.38330678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45311056 eV energy without entropy = -445.45648142 energy(sigma->0) = -445.45423418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8854712E-01 (-0.7152617E-01) number of electron 325.9999844 magnetization augmentation part 9.1183438 magnetization Broyden mixing: rms(total) = 0.27060E+00 rms(broyden)= 0.27054E+00 rms(prec ) = 0.29665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1748 2.3669 1.0540 1.0540 0.6995 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38106.79607592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68572580 PAW double counting = 35053.84380251 -34384.60267621 entropy T*S EENTRO = 0.00334062 eigenvalues EBANDS = -2584.62193537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36456344 eV energy without entropy = -445.36790406 energy(sigma->0) = -445.36567698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) : 0.1793035E+00 (-0.3358527E-01) number of electron 325.9999844 magnetization augmentation part 9.1293460 magnetization Broyden mixing: rms(total) = 0.15294E+00 rms(broyden)= 0.15289E+00 rms(prec ) = 0.17442E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 2.4636 1.1162 1.1162 0.8618 0.8618 0.5542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38105.78926931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59136748 PAW double counting = 34975.70290139 -34306.26548055 entropy T*S EENTRO = 0.00659715 eigenvalues EBANDS = -2585.55463122 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.18525992 eV energy without entropy = -445.19185706 energy(sigma->0) = -445.18745897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.6781530E-01 (-0.1402363E-01) number of electron 325.9999844 magnetization augmentation part 9.1388370 magnetization Broyden mixing: rms(total) = 0.98452E-01 rms(broyden)= 0.98423E-01 rms(prec ) = 0.11497E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1723 2.4772 1.0278 1.0278 1.1128 1.1128 0.7240 0.7240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38107.49384263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66450456 PAW double counting = 34989.47842149 -34319.95977162 entropy T*S EENTRO = 0.01424067 eigenvalues EBANDS = -2583.94425223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11744462 eV energy without entropy = -445.13168529 energy(sigma->0) = -445.12219151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.7087136E-02 (-0.4349119E-02) number of electron 325.9999845 magnetization augmentation part 9.2049016 magnetization Broyden mixing: rms(total) = 0.75811E-01 rms(broyden)= 0.74703E-01 rms(prec ) = 0.82919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 2.5577 1.6211 1.0261 1.0261 1.0634 1.0634 0.5815 0.5815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38108.79192193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.67182927 PAW double counting = 34948.19581164 -34278.61626797 entropy T*S EENTRO = -0.02752671 eigenvalues EBANDS = -2582.66553692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11035748 eV energy without entropy = -445.08283078 energy(sigma->0) = -445.10118191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.9975209E-03 (-0.1957282E-02) number of electron 325.9999844 magnetization augmentation part 9.1863722 magnetization Broyden mixing: rms(total) = 0.20307E-01 rms(broyden)= 0.20046E-01 rms(prec ) = 0.22941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 2.5526 2.0405 1.0148 1.0148 1.0881 1.0881 0.7666 0.5996 0.5996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38111.25823874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85019958 PAW double counting = 34971.77012611 -34302.19890859 entropy T*S EENTRO = -0.01579031 eigenvalues EBANDS = -2580.38199820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11135500 eV energy without entropy = -445.09556469 energy(sigma->0) = -445.10609157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3157280E-02 (-0.3731933E-03) number of electron 325.9999844 magnetization augmentation part 9.1963267 magnetization Broyden mixing: rms(total) = 0.38579E-01 rms(broyden)= 0.38457E-01 rms(prec ) = 0.43776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2304 2.7033 2.2898 1.0956 1.0956 1.0519 1.0519 0.9310 0.9310 0.5767 0.5767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38112.46582608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89001816 PAW double counting = 34967.47840755 -34297.91132435 entropy T*S EENTRO = -0.02432686 eigenvalues EBANDS = -2579.20471585 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11451228 eV energy without entropy = -445.09018543 energy(sigma->0) = -445.10640333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.9142471E-04 (-0.2124868E-03) number of electron 325.9999844 magnetization augmentation part 9.1868491 magnetization Broyden mixing: rms(total) = 0.64281E-02 rms(broyden)= 0.60563E-02 rms(prec ) = 0.81317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2405 2.8173 2.5344 1.1627 1.1627 1.0302 1.0302 0.9961 0.9961 0.7667 0.5745 0.5745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.12522582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93125728 PAW double counting = 34965.72136674 -34296.15612702 entropy T*S EENTRO = -0.01828454 eigenvalues EBANDS = -2578.59084549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11460371 eV energy without entropy = -445.09631917 energy(sigma->0) = -445.10850886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2195301E-02 (-0.6298557E-04) number of electron 325.9999844 magnetization augmentation part 9.1905445 magnetization Broyden mixing: rms(total) = 0.15546E-01 rms(broyden)= 0.15527E-01 rms(prec ) = 0.18391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2939 3.0391 2.5057 1.3884 1.3884 1.0121 1.0121 1.1476 1.1476 0.8669 0.8669 0.5756 0.5756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.48182640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94276384 PAW double counting = 34956.45317328 -34286.88941271 entropy T*S EENTRO = -0.02114625 eigenvalues EBANDS = -2578.24360590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11679901 eV energy without entropy = -445.09565276 energy(sigma->0) = -445.10975026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1512039E-02 (-0.3349562E-04) number of electron 325.9999844 magnetization augmentation part 9.1819820 magnetization Broyden mixing: rms(total) = 0.92300E-02 rms(broyden)= 0.90243E-02 rms(prec ) = 0.10563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 3.3268 2.5192 2.0301 1.2635 1.2635 1.0030 1.0030 1.0385 1.0385 0.7875 0.7875 0.5797 0.5797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.65970634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96521712 PAW double counting = 34963.70103577 -34294.14561958 entropy T*S EENTRO = -0.01577871 eigenvalues EBANDS = -2578.08671446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11831105 eV energy without entropy = -445.10253234 energy(sigma->0) = -445.11305148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1398170E-02 (-0.4132201E-04) number of electron 325.9999844 magnetization augmentation part 9.1819074 magnetization Broyden mixing: rms(total) = 0.67661E-02 rms(broyden)= 0.67650E-02 rms(prec ) = 0.76487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 3.6272 2.4959 2.0829 1.4011 1.4011 0.9971 0.9971 1.1049 1.1049 0.9479 0.9479 0.7442 0.5778 0.5778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.74588650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97141880 PAW double counting = 34965.15536447 -34295.60358226 entropy T*S EENTRO = -0.01658938 eigenvalues EBANDS = -2578.00368948 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.11970922 eV energy without entropy = -445.10311984 energy(sigma->0) = -445.11417943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1082842E-02 (-0.3304923E-04) number of electron 325.9999844 magnetization augmentation part 9.1901955 magnetization Broyden mixing: rms(total) = 0.14257E-01 rms(broyden)= 0.14162E-01 rms(prec ) = 0.16523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4264 4.3623 2.8932 2.4466 1.3596 1.3596 1.1936 1.1936 0.9912 0.9912 0.8849 0.8849 0.8407 0.8407 0.5765 0.5765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.52774796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95663561 PAW double counting = 34956.09522418 -34286.53503973 entropy T*S EENTRO = -0.02093516 eigenvalues EBANDS = -2578.21218415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12079206 eV energy without entropy = -445.09985690 energy(sigma->0) = -445.11381367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2476735E-03 (-0.2523987E-04) number of electron 325.9999844 magnetization augmentation part 9.1892846 magnetization Broyden mixing: rms(total) = 0.82304E-02 rms(broyden)= 0.82247E-02 rms(prec ) = 0.94156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4453 4.8969 2.9001 2.4849 1.3867 1.3867 1.1131 1.1131 0.9620 0.9620 1.1310 1.1310 0.9391 0.5769 0.5769 0.7819 0.7819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.36973507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95536560 PAW double counting = 34956.79182208 -34287.23184580 entropy T*S EENTRO = -0.01945394 eigenvalues EBANDS = -2578.37044775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12103973 eV energy without entropy = -445.10158580 energy(sigma->0) = -445.11455509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1014032E-03 (-0.9041675E-05) number of electron 325.9999844 magnetization augmentation part 9.1865478 magnetization Broyden mixing: rms(total) = 0.22857E-02 rms(broyden)= 0.22185E-02 rms(prec ) = 0.25590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 5.6237 2.7366 2.4915 1.6422 1.1601 1.1601 0.9547 0.9547 1.0989 1.0989 1.0648 1.0648 0.7991 0.7991 0.7980 0.5768 0.5768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.35855348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96168241 PAW double counting = 34963.67424415 -34294.11857853 entropy T*S EENTRO = -0.01817781 eigenvalues EBANDS = -2578.38501301 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12114114 eV energy without entropy = -445.10296333 energy(sigma->0) = -445.11508187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.7642609E-04 (-0.4386457E-05) number of electron 325.9999844 magnetization augmentation part 9.1862324 magnetization Broyden mixing: rms(total) = 0.24010E-02 rms(broyden)= 0.24001E-02 rms(prec ) = 0.28331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 5.8331 2.7203 2.4422 1.7783 1.2754 1.2754 0.9831 0.9831 0.8928 0.8928 1.1053 1.1053 0.9894 0.9894 0.7869 0.7869 0.5768 0.5768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.33860238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96298116 PAW double counting = 34964.32771328 -34294.77139118 entropy T*S EENTRO = -0.01830505 eigenvalues EBANDS = -2578.40686853 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12121756 eV energy without entropy = -445.10291251 energy(sigma->0) = -445.11511588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.3319287E-04 (-0.7673355E-06) number of electron 325.9999844 magnetization augmentation part 9.1854619 magnetization Broyden mixing: rms(total) = 0.48898E-03 rms(broyden)= 0.44938E-03 rms(prec ) = 0.57702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5174 6.9210 2.5809 2.4563 2.4563 1.2979 1.2979 1.1869 1.1869 0.9380 0.9380 0.9700 0.9700 0.9795 0.9795 0.8428 0.8428 0.8329 0.5769 0.5769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.28904182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96357619 PAW double counting = 34964.72474513 -34295.16831417 entropy T*S EENTRO = -0.01782510 eigenvalues EBANDS = -2578.45764612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12125076 eV energy without entropy = -445.10342566 energy(sigma->0) = -445.11530906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.5457868E-04 (-0.7756103E-06) number of electron 325.9999844 magnetization augmentation part 9.1853158 magnetization Broyden mixing: rms(total) = 0.36142E-03 rms(broyden)= 0.35768E-03 rms(prec ) = 0.42608E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5251 7.1074 2.9902 2.4818 2.3375 1.3180 1.3180 1.2982 1.2982 0.9551 0.9551 0.9818 0.9818 0.9744 0.9744 0.5769 0.5769 0.9647 0.8250 0.8250 0.7613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.18063329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96173202 PAW double counting = 34964.22679414 -34294.66976331 entropy T*S EENTRO = -0.01779306 eigenvalues EBANDS = -2578.56489698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12130534 eV energy without entropy = -445.10351227 energy(sigma->0) = -445.11537431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1961002E-04 (-0.1477590E-06) number of electron 325.9999844 magnetization augmentation part 9.1852347 magnetization Broyden mixing: rms(total) = 0.20492E-03 rms(broyden)= 0.20217E-03 rms(prec ) = 0.23562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5668 7.4313 2.9444 2.8723 2.5092 1.5679 1.5679 1.2793 1.2793 0.9776 0.9776 0.9863 0.9863 0.5769 0.5769 1.0357 1.0357 0.9090 0.9090 0.8637 0.8637 0.7525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.11563009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96053719 PAW double counting = 34963.97922347 -34294.42231348 entropy T*S EENTRO = -0.01773422 eigenvalues EBANDS = -2578.62866296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12132495 eV energy without entropy = -445.10359072 energy(sigma->0) = -445.11541354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.1874842E-04 (-0.3335812E-06) number of electron 325.9999844 magnetization augmentation part 9.1852284 magnetization Broyden mixing: rms(total) = 0.27378E-03 rms(broyden)= 0.27331E-03 rms(prec ) = 0.29206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5622 7.4995 3.5931 2.8057 2.4369 1.5536 1.2818 1.2818 1.3320 1.3320 0.9520 0.9520 0.9916 0.9916 0.9265 0.9265 0.5769 0.5769 0.9733 0.9733 0.8102 0.8102 0.7901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.04513796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95976379 PAW double counting = 34963.47595174 -34293.91904605 entropy T*S EENTRO = -0.01771551 eigenvalues EBANDS = -2578.69841484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12134369 eV energy without entropy = -445.10362819 energy(sigma->0) = -445.11543852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.7855095E-05 (-0.8583900E-07) number of electron 325.9999844 magnetization augmentation part 9.1852284 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23404.24138093 -Hartree energ DENC = -38113.01292694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95972855 PAW double counting = 34963.30502539 -34293.74809045 entropy T*S EENTRO = -0.01761241 eigenvalues EBANDS = -2578.73073083 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.12135155 eV energy without entropy = -445.10373914 energy(sigma->0) = -445.11548075 -------------------------------------------------------------------------------------------------------- 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 -89.3796 2 -89.4116 3 -89.3785 4 -89.3929 5 -89.6707 6 -89.6345 7 -89.2760 8 -89.7394 9 -89.2840 10 -89.7327 11 -91.4257 12 -89.3524 13 -89.3957 14 -89.3707 15 -89.4634 16 -89.5618 17 -89.6035 18 -89.3798 19 -89.7269 20 -89.4061 21 -89.7389 22 -89.3767 23 -89.4430 24 -89.3792 25 -89.3817 26 -89.8604 27 -89.6266 28 -89.2373 29 -89.7458 30 -89.2809 31 -89.7340 32 -89.3632 33 -89.3959 34 -89.3625 35 -89.4446 36 -89.5096 37 -89.8100 38 -89.4384 39 -89.7266 40 -89.4404 41 -89.7386 42 -91.2623 43 -76.9682 44 -76.4903 45 -76.5551 46 -76.5530 47 -76.4038 48 -76.5296 49 -76.5530 50 -76.5568 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11.62106 0.71843 0.070120 0.008577 0.021690 6.47774 5.81640 4.79074 -0.001824 0.014635 -0.029618 0.76144 11.61271 2.07815 0.024653 0.006580 -0.026226 0.72900 5.79730 3.40229 0.000884 0.013886 0.030030 2.46796 16.63306 5.66317 0.065326 0.487063 -0.361677 6.50881 7.79861 6.12239 -0.002003 0.004177 0.040388 6.50846 9.73177 10.17771 -0.003517 -0.023562 -0.068699 0.75939 7.81979 7.52160 0.003728 0.004560 -0.047087 0.76580 9.80221 8.81065 0.005843 0.043522 0.061447 6.51258 13.60590 10.28306 0.060743 0.004653 -0.129596 0.76789 13.74200 8.93060 -0.046473 -1.174490 0.536192 6.51985 11.75349 6.08616 0.011044 -0.019380 0.112780 6.47813 5.79703 10.21441 -0.003891 0.014666 -0.029692 0.76461 11.79016 7.49201 -0.002244 0.154096 0.011278 0.73157 5.82350 8.83202 0.001023 0.004955 0.040464 2.67455 7.78876 0.68306 0.003213 0.008239 0.038179 2.67863 9.74858 4.80727 -0.012246 0.060475 -0.045064 4.59052 7.79292 2.08672 0.000648 -0.011951 -0.039554 4.59823 9.71659 3.44841 -0.005530 0.006062 0.049574 2.71061 13.67557 4.69002 0.009778 -0.292858 -0.180747 4.65023 13.66601 3.36332 0.002868 -0.023784 0.027072 2.69990 11.62109 0.73538 -0.032290 -0.030249 0.057934 2.64494 5.80984 4.78898 0.001493 0.018134 -0.037619 4.60774 11.64492 2.12600 -0.009440 -0.013379 -0.091724 4.56174 5.80589 3.40285 0.002801 0.013625 0.032375 2.67209 7.79240 6.12079 0.004038 0.030439 0.041450 2.68420 9.73436 10.18433 0.001419 -0.003133 -0.063313 4.58995 7.80740 7.51398 0.003119 0.003094 -0.041016 4.59557 9.78494 8.80222 -0.005782 -0.013414 0.089276 2.67836 13.59532 10.30438 -0.063605 -0.065385 -0.040150 4.58420 13.66259 8.93838 -0.043371 0.131057 -0.037476 2.68595 11.74167 6.09948 -0.021258 0.101695 0.082232 2.64674 5.79691 10.21626 0.004325 0.012858 -0.031049 4.60625 11.76894 7.49431 -0.019246 -0.030636 -0.113876 4.56191 5.81516 8.83081 -0.001609 0.012347 0.036484 4.63324 16.70157 8.04329 -0.242418 -0.389906 -0.228571 2.72443 15.07118 5.60839 -0.021927 -1.029558 0.171653 0.85782 14.93922 2.28469 -0.011867 0.020697 0.014164 2.56219 4.50720 5.85982 0.000817 -0.008681 0.008674 0.64395 4.48661 2.34089 0.001486 -0.016369 -0.005367 2.78836 14.92016 0.50273 0.018796 0.042316 0.019960 1.00899 15.23913 8.36694 -0.196359 1.595291 -1.187668 2.56090 4.48996 0.44468 0.001288 -0.014672 0.006443 0.64667 4.53831 7.74052 0.000658 -0.016775 -0.005619 6.57816 15.01904 5.76974 0.176993 0.259384 0.093710 4.70409 14.96847 2.29808 0.036526 0.029455 0.011211 6.39211 4.51575 5.86387 -0.000998 -0.018264 0.006026 4.47850 4.49620 2.34015 0.000150 -0.015513 -0.006707 6.60611 14.93698 0.47549 0.030098 0.076829 -0.003032 4.54884 15.09447 8.05652 0.001589 -0.210306 0.047997 6.39335 4.49059 0.44335 0.002920 -0.013478 0.004667 4.47698 4.52613 7.74394 0.002198 -0.017033 -0.007341 0.09641 15.03307 1.62661 -0.010014 -0.030156 0.007769 7.15215 4.43519 6.51658 0.005432 0.006974 0.004535 1.40262 4.39965 1.68894 0.003303 0.006593 -0.004367 2.01661 15.03338 1.14430 0.015389 0.004066 0.005472 0.46309 15.80127 7.75321 0.319742 -0.718440 0.753499 7.15165 4.40311 1.09592 0.002209 0.005819 0.002129 1.40891 4.44775 7.09167 0.004165 0.005254 -0.005353 7.25183 15.72953 5.68934 -0.311874 -0.174582 -0.138342 3.93974 15.04715 1.63834 -0.032713 -0.030406 0.027396 3.32122 4.42398 6.51301 0.006986 0.009883 0.003882 5.23668 4.40771 1.68774 0.002929 0.008849 -0.003157 5.84927 15.03956 1.13135 -0.093724 0.029456 0.079937 3.31973 4.40465 1.09675 0.001787 0.006229 0.003942 5.23820 4.44153 7.09282 0.004735 0.003720 -0.004753 3.34484 19.01152 7.07054 -0.100400 0.636288 0.162409 3.57471 17.36426 6.79029 0.465482 0.616939 -0.823259 6.11525 17.19191 7.80088 0.309585 0.191576 -0.153368 2.40861 17.14224 4.15621 0.030010 0.326881 0.226596 4.18763 17.24615 9.46135 -0.210076 0.250426 0.034687 0.97305 16.92557 6.19987 -0.121252 0.085256 0.086574 3.31580 19.97616 7.19998 -0.050658 -0.327600 0.006818 4.46710 17.91999 5.52879 -0.053703 -0.513930 0.933132 ----------------------------------------------------------------------------------- total drift: 0.030670 -0.007477 0.044764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.1213515486 eV energy without entropy= -445.1037391382 energy(sigma->0) = -445.11548075 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.723 0.930 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.722 0.933 0.062 1.718 5 0.704 0.925 0.159 1.788 6 0.707 0.929 0.151 1.787 7 0.724 0.942 0.060 1.727 8 0.706 0.915 0.148 1.770 9 0.724 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.959 0.497 2.083 12 0.724 0.928 0.057 1.710 13 0.722 0.932 0.062 1.716 14 0.725 0.925 0.057 1.706 15 0.723 0.919 0.060 1.702 16 0.710 0.931 0.151 1.792 17 0.705 0.933 0.181 1.818 18 0.724 0.925 0.057 1.705 19 0.706 0.918 0.148 1.772 20 0.724 0.914 0.055 1.693 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.935 0.063 1.720 26 0.706 0.914 0.155 1.775 27 0.708 0.926 0.152 1.785 28 0.724 0.944 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.724 0.940 0.059 1.724 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.722 0.930 0.062 1.714 34 0.724 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.709 0.933 0.151 1.793 37 0.706 0.911 0.152 1.769 38 0.723 0.920 0.056 1.699 39 0.706 0.918 0.148 1.772 40 0.723 0.922 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.625 0.959 0.498 2.082 43 1.237 2.988 0.006 4.231 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 2.936 0.009 4.192 48 1.242 2.954 0.009 4.205 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.245 2.938 0.010 4.193 52 1.247 2.935 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.193 56 1.236 2.970 0.005 4.211 57 1.247 2.932 0.009 4.188 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 0.137 0.006 0.000 0.143 63 0.142 0.005 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 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 0.138 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 0.135 0.007 0.000 0.142 74 1.010 2.020 0.011 3.041 75 1.474 3.756 0.006 5.236 76 1.476 3.748 0.006 5.229 77 1.476 3.749 0.006 5.231 78 1.473 3.758 0.005 5.235 79 1.471 3.743 0.007 5.221 80 1.499 3.597 0.005 5.101 -------------------------------------------------- tot 61.80 110.44 5.03 177.28 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 788.409 User time (sec): 786.674 System time (sec): 1.736 Elapsed time (sec): 788.434 Maximum memory used (kb): 1600208. Average memory used (kb): N/A Minor page faults: 169666 Major page faults: 0 Voluntary context switches: 8456