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 12:47:50 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.36 3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36 5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.347 0.661 0.518- 76 1.62 43 1.70 74 1.73 78 1.76 80 1.80 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.851 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.38 17 0.103 0.543 0.822- 48 1.60 16 2.38 36 2.39 20 2.41 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36 26 0.351 0.541 0.435- 43 1.64 6 2.36 27 2.37 38 2.39 27 0.607 0.541 0.312- 52 1.68 30 2.37 26 2.37 5 2.37 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.199- 25 2.33 7 2.37 27 2.37 28 2.37 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39 37 0.601 0.541 0.821- 56 1.64 36 2.38 16 2.38 40 2.38 38 0.351 0.463 0.561- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.598 0.661 0.745- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.346 0.594 0.520- 26 1.64 11 1.70 44 0.113 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.67 48 0.113 0.603 0.779- 63 0.99 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.868 0.592 0.537- 66 0.98 5 1.64 52 0.616 0.591 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.67 56 0.595 0.596 0.743- 37 1.64 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.093 0.626 0.707- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.531- 51 0.98 67 0.515 0.595 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.442 0.751 0.648- 79 0.99 74 0.445 0.688 0.649- 42 1.70 11 1.73 75 0.794 0.680 0.720- 42 1.60 76 0.274 0.680 0.385- 11 1.62 77 0.543 0.680 0.880- 42 1.60 78 0.136 0.665 0.582- 11 1.76 79 0.435 0.789 0.662- 73 0.99 80 0.566 0.676 0.470- 11 1.80 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) 0.849341320 0.307836230 0.062573820 0.849935520 0.385287500 0.444437490 0.099262760 0.307554270 0.192503230 0.099349180 0.383576770 0.317520830 0.859720610 0.542718620 0.438466670 0.102923630 0.537697350 0.305457070 0.847194920 0.459074180 0.066502700 0.845675320 0.229895430 0.442225610 0.099296360 0.458669240 0.192203600 0.095412720 0.229127520 0.313683690 0.346636270 0.661449250 0.518201420 0.849871340 0.308145400 0.565008270 0.849344930 0.384565920 0.939102800 0.099552450 0.309356750 0.694537400 0.100430830 0.387836470 0.812981410 0.851345520 0.537340480 0.950395470 0.102671680 0.542659970 0.822039270 0.851023000 0.464380890 0.560274860 0.845673770 0.229144940 0.942578780 0.100722230 0.465857620 0.690311640 0.095835860 0.230305020 0.814906560 0.349357660 0.307855430 0.062712760 0.349938580 0.384750900 0.443434310 0.599403690 0.308064940 0.192463730 0.600479510 0.384087680 0.317923260 0.351215200 0.540942830 0.434767140 0.607127550 0.541134850 0.311601740 0.353610720 0.458937070 0.068582080 0.345327950 0.229554580 0.442066760 0.601922580 0.460947990 0.199010300 0.595594350 0.229574640 0.313927800 0.348880360 0.307799880 0.564796110 0.351098010 0.384705160 0.939743740 0.599282520 0.308584220 0.693471780 0.600116160 0.386685630 0.812102570 0.353155450 0.537075430 0.952634140 0.600706590 0.540736360 0.820985700 0.351421130 0.463412110 0.561201030 0.345821010 0.229158890 0.942727680 0.601375930 0.464877590 0.691045210 0.595653440 0.229894660 0.814657120 0.597635770 0.661277560 0.744839960 0.346255870 0.594199560 0.520135010 0.112893200 0.589449500 0.209238670 0.334609220 0.178041080 0.540441350 0.084313030 0.177384470 0.215952140 0.363261780 0.589355290 0.046506010 0.112594270 0.602994310 0.779392240 0.334575930 0.177645560 0.041056170 0.084738430 0.179718890 0.713988800 0.867996200 0.591799400 0.536874180 0.615551150 0.591225300 0.210663560 0.834373090 0.178492800 0.540873020 0.584773540 0.177918760 0.215919420 0.861798850 0.589994060 0.043563010 0.595352420 0.595998650 0.742949480 0.834616510 0.177635080 0.040916420 0.584493070 0.179073940 0.714391990 0.013115770 0.594121240 0.149649500 0.933537530 0.175248380 0.601106140 0.183328330 0.173863200 0.155825690 0.263219120 0.593971340 0.106650270 0.092919010 0.626154060 0.706864610 0.933607450 0.174040810 0.101063110 0.184270440 0.175929860 0.654209940 0.950601510 0.621395560 0.531139000 0.515038150 0.595123540 0.150966570 0.433619180 0.174704320 0.600732140 0.683732920 0.174316090 0.155756890 0.763442440 0.594152630 0.105145320 0.433600720 0.174164490 0.101190610 0.683840800 0.175584780 0.654357730 0.442258460 0.750655420 0.648372540 0.445100900 0.687506700 0.648583680 0.794379550 0.679776230 0.720410480 0.273584100 0.679900470 0.385147820 0.543402640 0.680489100 0.880066260 0.135500670 0.664746380 0.581519330 0.435204030 0.789258460 0.661577040 0.566198040 0.675866400 0.470447680 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) 0.84934132 0.30783623 0.06257382 0.84993552 0.38528750 0.44443749 0.09926276 0.30755427 0.19250323 0.09934918 0.38357677 0.31752083 0.85972061 0.54271862 0.43846667 0.10292363 0.53769735 0.30545707 0.84719492 0.45907418 0.06650270 0.84567532 0.22989543 0.44222561 0.09929636 0.45866924 0.19220360 0.09541272 0.22912752 0.31368369 0.34663627 0.66144925 0.51820142 0.84987134 0.30814540 0.56500827 0.84934493 0.38456592 0.93910280 0.09955245 0.30935675 0.69453740 0.10043083 0.38783647 0.81298141 0.85134552 0.53734048 0.95039547 0.10267168 0.54265997 0.82203927 0.85102300 0.46438089 0.56027486 0.84567377 0.22914494 0.94257878 0.10072223 0.46585762 0.69031164 0.09583586 0.23030502 0.81490656 0.34935766 0.30785543 0.06271276 0.34993858 0.38475090 0.44343431 0.59940369 0.30806494 0.19246373 0.60047951 0.38408768 0.31792326 0.35121520 0.54094283 0.43476714 0.60712755 0.54113485 0.31160174 0.35361072 0.45893707 0.06858208 0.34532795 0.22955458 0.44206676 0.60192258 0.46094799 0.19901030 0.59559435 0.22957464 0.31392780 0.34888036 0.30779988 0.56479611 0.35109801 0.38470516 0.93974374 0.59928252 0.30858422 0.69347178 0.60011616 0.38668563 0.81210257 0.35315545 0.53707543 0.95263414 0.60070659 0.54073636 0.82098570 0.35142113 0.46341211 0.56120103 0.34582101 0.22915889 0.94272768 0.60137593 0.46487759 0.69104521 0.59565344 0.22989466 0.81465712 0.59763577 0.66127756 0.74483996 0.34625587 0.59419956 0.52013501 0.11289320 0.58944950 0.20923867 0.33460922 0.17804108 0.54044135 0.08431303 0.17738447 0.21595214 0.36326178 0.58935529 0.04650601 0.11259427 0.60299431 0.77939224 0.33457593 0.17764556 0.04105617 0.08473843 0.17971889 0.71398880 0.86799620 0.59179940 0.53687418 0.61555115 0.59122530 0.21066356 0.83437309 0.17849280 0.54087302 0.58477354 0.17791876 0.21591942 0.86179885 0.58999406 0.04356301 0.59535242 0.59599865 0.74294948 0.83461651 0.17763508 0.04091642 0.58449307 0.17907394 0.71439199 0.01311577 0.59412124 0.14964950 0.93353753 0.17524838 0.60110614 0.18332833 0.17386320 0.15582569 0.26321912 0.59397134 0.10665027 0.09291901 0.62615406 0.70686461 0.93360745 0.17404081 0.10106311 0.18427044 0.17592986 0.65420994 0.95060151 0.62139556 0.53113900 0.51503815 0.59512354 0.15096657 0.43361918 0.17470432 0.60073214 0.68373292 0.17431609 0.15575689 0.76344244 0.59415263 0.10514532 0.43360072 0.17416449 0.10119061 0.68384080 0.17558478 0.65435773 0.44225846 0.75065542 0.64837254 0.44510090 0.68750670 0.64858368 0.79437955 0.67977623 0.72041048 0.27358410 0.67990047 0.38514782 0.54340264 0.68048910 0.88006626 0.13550067 0.66474638 0.58151933 0.43520403 0.78925846 0.66157704 0.56619804 0.67586640 0.47044768 position of ions in cartesian coordinates (Angst): 6.50858747 7.79632193 0.67812876 6.51314088 9.75786828 4.81648463 0.76066046 7.78918095 2.08620755 0.76132270 9.71454199 3.44105579 6.58812501 13.74500031 4.75177730 0.78871407 13.61783063 3.31031769 6.49213939 11.62660450 0.72070705 6.48049454 5.82237764 4.79251391 0.76091794 11.61634891 2.08296039 0.73115721 5.80292940 3.39947171 2.65630840 16.75199600 5.61588352 6.51264907 7.80415203 6.12314152 6.50861513 9.73959340 10.17730121 0.76288038 7.83483092 7.52688238 0.76961149 9.82242401 8.81049092 6.52394585 13.60879246 10.29968281 0.78678335 13.74351493 8.90865330 6.52147435 11.76100330 6.07184433 6.48048267 5.80337058 10.21497131 0.77184452 11.79840326 7.48108672 0.73439978 5.83275100 8.83135427 2.67716268 7.79680819 0.67963449 2.68161433 9.74427824 4.80561291 4.59329042 7.80211428 2.08577948 4.60153453 9.72748140 3.44541703 2.69139720 13.70002630 4.71168454 4.65247913 13.70488944 3.37690907 2.70975431 11.62313202 0.74324183 2.64628261 5.81374520 4.79079242 4.61259292 11.67406098 2.15672636 4.56409906 5.81425325 3.40211719 2.67350509 7.79540132 6.12084229 2.69049916 9.74311982 10.18424724 4.59236188 7.81526567 7.51533398 4.59875015 9.79327760 8.80096670 2.70626553 13.60207976 10.32394386 4.60327467 13.69479720 8.89723549 2.69297526 11.73646778 6.08188147 2.65006098 5.80372388 10.21658498 4.60840389 11.77358282 7.48903661 4.56455188 5.82235814 8.82865102 4.57974267 16.74764774 8.07202430 2.65339336 15.04881690 5.63683834 0.86511188 14.92851593 2.26757387 2.56414391 4.50910400 5.85690342 0.64609918 4.49247456 2.34032949 2.78371135 14.92612995 0.50399772 0.86282115 15.27155449 8.44647635 2.56388881 4.49908698 0.44493639 0.64935906 4.55159655 7.73768226 6.65154168 14.98802996 5.81824508 4.71703002 14.97349019 2.28301577 6.39388443 4.52054435 5.86158154 4.48117811 4.50600610 2.33997489 6.60405077 14.94230756 0.47210367 4.56224513 15.09438101 8.05153668 6.39574978 4.49882156 0.44342188 4.47902884 4.53526242 7.74205174 0.10050746 15.04683335 1.62179054 7.15379145 4.43837552 6.51434353 1.40486333 4.40329418 1.68872352 2.01707444 15.04303695 1.15579671 0.71204767 15.85810295 7.66047556 7.15432725 4.40779236 1.09524720 1.41208281 4.45563482 7.08984321 7.28455443 15.73758823 5.75609144 3.94678885 15.07221780 1.63606397 3.32286714 4.42459655 6.51029039 5.23951374 4.41476416 1.68797791 5.85033576 15.04762834 1.13948717 3.32272568 4.41092471 1.09662895 5.24034043 4.44689526 7.09144485 3.38907080 19.01124930 7.02658179 3.41085271 17.41193219 7.02886997 6.08740993 17.21614876 7.80727568 2.09650232 17.21929528 4.17394706 4.16414877 17.23420304 9.53750688 1.03835518 16.83549977 6.30207617 3.33501200 19.98891761 7.16968239 4.33883220 17.11712762 5.09836382 -------------------------------------------------------------------------------------------------------- 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 2358 Maximum index for augmentation-charges 4214 (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) : 0.2100752E+04 (-0.1160247E+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 = 23857.93118681 -Hartree energ DENC = -38036.44659951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03373531 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00275609 eigenvalues EBANDS = -530.85657643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2100.75185516 eV energy without entropy = 2100.74909907 energy(sigma->0) = 2100.75093647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240670E+04 (-0.2151099E+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 = 23857.93118681 -Hartree energ DENC = -38036.44659951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03373531 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01751280 eigenvalues EBANDS = -2771.54127862 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.91809032 eV energy without entropy = -139.93560312 energy(sigma->0) = -139.92392792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3261871E+03 (-0.3228756E+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 = 23857.93118681 -Hartree energ DENC = -38036.44659951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03373531 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02208877 eigenvalues EBANDS = -3097.68873718 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.10515045 eV energy without entropy = -466.08306168 energy(sigma->0) = -466.09778753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1246067E+02 (-0.1241141E+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 = 23857.93118681 -Hartree energ DENC = -38036.44659951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03373531 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02402597 eigenvalues EBANDS = -3110.14746874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.56581921 eV energy without entropy = -478.54179324 energy(sigma->0) = -478.55781055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.4685342E+00 (-0.4683092E+00) number of electron 325.9999869 magnetization augmentation part 12.2132935 magnetization Broyden mixing: rms(total) = 0.42678E+01 rms(broyden)= 0.42644E+01 rms(prec ) = 0.44554E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38036.44659951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.03373531 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02408919 eigenvalues EBANDS = -3110.61593971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.03435340 eV energy without entropy = -479.01026421 energy(sigma->0) = -479.02632367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3134128E+02 (-0.1447885E+02) number of electron 325.9999873 magnetization augmentation part 9.3964325 magnetization Broyden mixing: rms(total) = 0.26964E+01 rms(broyden)= 0.26943E+01 rms(prec ) = 0.27529E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38442.05868428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34061411 PAW double counting = 19869.03366809 -19200.06415555 entropy T*S EENTRO = 0.01926671 eigenvalues EBANDS = -2693.77684693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.69307682 eV energy without entropy = -447.71234353 energy(sigma->0) = -447.69949906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1618062E-01 (-0.3863931E+01) number of electron 325.9999874 magnetization augmentation part 9.1116440 magnetization Broyden mixing: rms(total) = 0.13430E+01 rms(broyden)= 0.13410E+01 rms(prec ) = 0.14107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0006 1.1966 0.8046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38490.23600115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.20455788 PAW double counting = 26787.18146301 -26118.11767759 entropy T*S EENTRO = -0.01134215 eigenvalues EBANDS = -2649.51095722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.67689620 eV energy without entropy = -447.66555405 energy(sigma->0) = -447.67311549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2528 total energy-change (2. order) : 0.5631760E+00 (-0.7729717E+00) number of electron 325.9999872 magnetization augmentation part 8.9908618 magnetization Broyden mixing: rms(total) = 0.98988E+00 rms(broyden)= 0.98705E+00 rms(prec ) = 0.10665E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 1.2837 1.2837 0.4998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38498.49716014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.85277825 PAW double counting = 30709.68315922 -30040.30225469 entropy T*S EENTRO = 0.00597187 eigenvalues EBANDS = -2643.66927569 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.11372016 eV energy without entropy = -447.11969203 energy(sigma->0) = -447.11571078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1292160E+01 (-0.7901517E+00) number of electron 325.9999877 magnetization augmentation part 9.4322984 magnetization Broyden mixing: rms(total) = 0.57971E+00 rms(broyden)= 0.57458E+00 rms(prec ) = 0.66961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.2376 0.9610 0.9610 0.4119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38513.19324313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11760072 PAW double counting = 32726.81197564 -32057.22587126 entropy T*S EENTRO = 0.00828776 eigenvalues EBANDS = -2629.15337053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.82155978 eV energy without entropy = -445.82984754 energy(sigma->0) = -445.82432237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.5714616E+00 (-0.6562000E+00) number of electron 325.9999872 magnetization augmentation part 9.0631173 magnetization Broyden mixing: rms(total) = 0.64836E+00 rms(broyden)= 0.64327E+00 rms(prec ) = 0.73025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0748 2.2743 1.0411 1.0411 0.6792 0.3381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38544.41958640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25992059 PAW double counting = 34864.67192917 -34195.34955922 entropy T*S EENTRO = 0.00532606 eigenvalues EBANDS = -2601.37411260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.39302137 eV energy without entropy = -446.39834743 energy(sigma->0) = -446.39479672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.7673891E+00 (-0.6152355E-01) number of electron 325.9999873 magnetization augmentation part 9.0872777 magnetization Broyden mixing: rms(total) = 0.34630E+00 rms(broyden)= 0.34623E+00 rms(prec ) = 0.39502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0794 2.2800 1.2439 1.0478 0.7688 0.7688 0.3671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38548.81324165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48966700 PAW double counting = 34850.05824234 -34180.64233433 entropy T*S EENTRO = -0.02593712 eigenvalues EBANDS = -2596.50508950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62563224 eV energy without entropy = -445.59969512 energy(sigma->0) = -445.61698653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4082858E-02 (-0.1752529E+00) number of electron 325.9999875 magnetization augmentation part 9.3132818 magnetization Broyden mixing: rms(total) = 0.38826E+00 rms(broyden)= 0.38388E+00 rms(prec ) = 0.43838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9927 2.3254 1.2589 0.8971 0.8971 0.5930 0.5930 0.3844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38548.05472977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41397792 PAW double counting = 34664.95914836 -33995.38962910 entropy T*S EENTRO = -0.04982510 eigenvalues EBANDS = -2597.32171843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62971510 eV energy without entropy = -445.57988999 energy(sigma->0) = -445.61310673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.4482222E-01 (-0.1181556E+00) number of electron 325.9999873 magnetization augmentation part 9.1527438 magnetization Broyden mixing: rms(total) = 0.18630E+00 rms(broyden)= 0.18273E+00 rms(prec ) = 0.20869E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9767 2.2879 1.4215 1.0617 0.8249 0.8249 0.3962 0.4983 0.4983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38548.56599173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57587548 PAW double counting = 34713.58474744 -34044.06734173 entropy T*S EENTRO = -0.04587542 eigenvalues EBANDS = -2596.87936793 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58489288 eV energy without entropy = -445.53901745 energy(sigma->0) = -445.56960107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2586008E-02 (-0.2381131E-01) number of electron 325.9999874 magnetization augmentation part 9.2501643 magnetization Broyden mixing: rms(total) = 0.14624E+00 rms(broyden)= 0.14480E+00 rms(prec ) = 0.16604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1623 2.7571 2.5851 0.9864 0.9864 0.8657 0.8657 0.6320 0.3913 0.3913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38548.96829881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53998281 PAW double counting = 34623.07553202 -33953.52166936 entropy T*S EENTRO = -0.07710990 eigenvalues EBANDS = -2596.44380464 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58230687 eV energy without entropy = -445.50519697 energy(sigma->0) = -445.55660357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.3020030E-01 (-0.4669803E-02) number of electron 325.9999874 magnetization augmentation part 9.2954484 magnetization Broyden mixing: rms(total) = 0.25849E+00 rms(broyden)= 0.25807E+00 rms(prec ) = 0.29786E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0881 2.6701 2.5136 0.9879 0.9879 0.9006 0.9006 0.6844 0.4107 0.4129 0.4129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38549.80293555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.63047544 PAW double counting = 34459.05329685 -33789.44226212 entropy T*S EENTRO = -0.06892054 eigenvalues EBANDS = -2595.79522226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61250717 eV energy without entropy = -445.54358663 energy(sigma->0) = -445.58953366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.3270670E-01 (-0.3289451E-02) number of electron 325.9999874 magnetization augmentation part 9.2609920 magnetization Broyden mixing: rms(total) = 0.13464E+00 rms(broyden)= 0.13439E+00 rms(prec ) = 0.15515E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0675 2.8617 2.3242 1.2832 0.8743 0.8743 0.8410 0.7212 0.7212 0.4112 0.4112 0.4184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.24685579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68291159 PAW double counting = 34491.57705177 -33821.98303987 entropy T*S EENTRO = -0.07716013 eigenvalues EBANDS = -2595.34576906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57980047 eV energy without entropy = -445.50264034 energy(sigma->0) = -445.55408043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) : 0.2265990E-02 (-0.6758975E-02) number of electron 325.9999873 magnetization augmentation part 9.2026509 magnetization Broyden mixing: rms(total) = 0.41139E-01 rms(broyden)= 0.37800E-01 rms(prec ) = 0.43241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0749 2.9564 2.4126 0.9660 0.9660 1.0438 1.0438 0.8456 0.8456 0.4936 0.4936 0.4161 0.4161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38551.04482517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76552527 PAW double counting = 34532.71496408 -33863.14764527 entropy T*S EENTRO = -0.06984802 eigenvalues EBANDS = -2594.60876640 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.57753448 eV energy without entropy = -445.50768646 energy(sigma->0) = -445.55425181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.4944797E-02 (-0.3012001E-03) number of electron 325.9999874 magnetization augmentation part 9.2118757 magnetization Broyden mixing: rms(total) = 0.11236E-01 rms(broyden)= 0.11227E-01 rms(prec ) = 0.13005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 2.7912 2.3417 1.2715 1.2715 1.0378 0.9203 0.9203 0.6723 0.6723 0.7029 0.4190 0.4190 0.5004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.80934399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75031848 PAW double counting = 34516.39462865 -33846.81912782 entropy T*S EENTRO = -0.07313895 eigenvalues EBANDS = -2594.83887667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58247928 eV energy without entropy = -445.50934033 energy(sigma->0) = -445.55809963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1263783E-02 (-0.1359862E-03) number of electron 325.9999874 magnetization augmentation part 9.2143651 magnetization Broyden mixing: rms(total) = 0.64571E-02 rms(broyden)= 0.64534E-02 rms(prec ) = 0.82817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 2.6896 2.4114 1.5289 1.5289 0.8633 0.8633 0.9078 0.9078 0.6964 0.6964 0.5004 0.5004 0.4196 0.4196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.70908617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74800249 PAW double counting = 34516.77874431 -33847.19902041 entropy T*S EENTRO = -0.07320793 eigenvalues EBANDS = -2594.94223637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58374306 eV energy without entropy = -445.51053513 energy(sigma->0) = -445.55934041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.1727556E-02 (-0.1816431E-03) number of electron 325.9999874 magnetization augmentation part 9.2219662 magnetization Broyden mixing: rms(total) = 0.28944E-01 rms(broyden)= 0.28836E-01 rms(prec ) = 0.33449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 2.6241 2.4128 2.4128 1.0988 1.0988 1.1436 0.8307 0.8307 0.8825 0.7305 0.7305 0.5313 0.5313 0.4192 0.4192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.74184307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75016173 PAW double counting = 34513.27431971 -33843.69520099 entropy T*S EENTRO = -0.07518228 eigenvalues EBANDS = -2594.91078673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58547061 eV energy without entropy = -445.51028833 energy(sigma->0) = -445.56040985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2360 total energy-change (2. order) :-0.1557075E-02 (-0.4613581E-03) number of electron 325.9999873 magnetization augmentation part 9.2061790 magnetization Broyden mixing: rms(total) = 0.20699E-01 rms(broyden)= 0.20345E-01 rms(prec ) = 0.23652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1509 2.9343 2.5409 2.5409 1.1302 1.1302 1.1313 1.1313 0.9588 0.9588 0.7348 0.7348 0.6522 0.4199 0.4199 0.4981 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.69544195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76371173 PAW double counting = 34521.57631084 -33852.00334923 entropy T*S EENTRO = -0.07125386 eigenvalues EBANDS = -2594.97006624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58702769 eV energy without entropy = -445.51577383 energy(sigma->0) = -445.56327640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1327575E-02 (-0.6973336E-04) number of electron 325.9999873 magnetization augmentation part 9.2090525 magnetization Broyden mixing: rms(total) = 0.12115E-01 rms(broyden)= 0.12114E-01 rms(prec ) = 0.13923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2012 3.7434 2.7364 2.3431 1.3037 1.3037 1.0850 1.0850 0.9412 0.9412 0.9093 0.7617 0.7617 0.6569 0.4196 0.4196 0.5046 0.5046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.46650136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75678998 PAW double counting = 34509.70057764 -33840.12432611 entropy T*S EENTRO = -0.07218299 eigenvalues EBANDS = -2595.19577345 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58835526 eV energy without entropy = -445.51617227 energy(sigma->0) = -445.56429427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.7231548E-03 (-0.1317715E-03) number of electron 325.9999874 magnetization augmentation part 9.2182544 magnetization Broyden mixing: rms(total) = 0.13451E-01 rms(broyden)= 0.13276E-01 rms(prec ) = 0.15275E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 4.8098 2.5387 2.5387 1.3066 1.3066 1.0417 1.0417 1.0522 1.0522 0.9666 0.8414 0.8414 0.8301 0.6516 0.4197 0.4197 0.5051 0.5051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.37331924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75011844 PAW double counting = 34502.15876264 -33832.57838215 entropy T*S EENTRO = -0.07430168 eigenvalues EBANDS = -2595.28501745 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58907842 eV energy without entropy = -445.51477674 energy(sigma->0) = -445.56431119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2903271E-03 (-0.2485299E-04) number of electron 325.9999874 magnetization augmentation part 9.2155043 magnetization Broyden mixing: rms(total) = 0.49114E-02 rms(broyden)= 0.48963E-02 rms(prec ) = 0.54914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3142 5.6388 2.8094 2.4233 1.6564 1.6564 1.0191 1.0191 0.9138 0.9138 1.0019 1.0019 0.9326 0.7509 0.7509 0.6327 0.4196 0.4196 0.5047 0.5047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.35188105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75462495 PAW double counting = 34506.47850137 -33836.89878143 entropy T*S EENTRO = -0.07353630 eigenvalues EBANDS = -2595.31135730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58936875 eV energy without entropy = -445.51583245 energy(sigma->0) = -445.56485665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.1907559E-03 (-0.3197352E-05) number of electron 325.9999874 magnetization augmentation part 9.2154374 magnetization Broyden mixing: rms(total) = 0.53208E-02 rms(broyden)= 0.53207E-02 rms(prec ) = 0.60938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 6.4678 2.7032 2.4203 1.5056 1.5056 1.4662 1.0605 1.0605 0.9194 0.9194 1.0237 1.0237 0.8178 0.7517 0.7517 0.6351 0.5050 0.5050 0.4196 0.4196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.33180017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75485855 PAW double counting = 34510.14922314 -33840.57091449 entropy T*S EENTRO = -0.07363530 eigenvalues EBANDS = -2595.33035226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58955950 eV energy without entropy = -445.51592421 energy(sigma->0) = -445.56501440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.8136716E-04 (-0.5300463E-05) number of electron 325.9999874 magnetization augmentation part 9.2142369 magnetization Broyden mixing: rms(total) = 0.17797E-02 rms(broyden)= 0.17551E-02 rms(prec ) = 0.20095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3432 6.6901 2.6624 2.4406 1.7583 1.7583 1.4153 1.0466 1.0466 0.9365 0.9365 0.9604 0.9604 0.9156 0.7785 0.7785 0.4196 0.4196 0.5049 0.5049 0.6579 0.6160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.29734779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75536002 PAW double counting = 34510.86899517 -33841.29149812 entropy T*S EENTRO = -0.07333263 eigenvalues EBANDS = -2595.36487853 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58964087 eV energy without entropy = -445.51630824 energy(sigma->0) = -445.56519666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.5176109E-04 (-0.2001562E-05) number of electron 325.9999874 magnetization augmentation part 9.2131214 magnetization Broyden mixing: rms(total) = 0.17689E-02 rms(broyden)= 0.17338E-02 rms(prec ) = 0.20099E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 7.2896 2.9323 2.5047 2.5047 1.5446 1.5446 1.0301 1.0301 0.9249 0.9249 1.0187 1.0187 0.8642 0.8642 0.7845 0.7845 0.7603 0.4196 0.4196 0.5050 0.5050 0.6281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.28375595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75622997 PAW double counting = 34511.39180044 -33841.81480304 entropy T*S EENTRO = -0.07304181 eigenvalues EBANDS = -2595.37918327 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58969263 eV energy without entropy = -445.51665082 energy(sigma->0) = -445.56534536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5107202E-04 (-0.4376656E-06) number of electron 325.9999874 magnetization augmentation part 9.2130898 magnetization Broyden mixing: rms(total) = 0.15707E-02 rms(broyden)= 0.15699E-02 rms(prec ) = 0.17945E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 7.4469 2.8404 2.5313 2.5313 1.6755 1.6755 1.0489 1.0489 0.9371 0.9371 1.0110 1.0110 0.9185 0.9185 0.9102 0.7481 0.7481 0.4196 0.4196 0.5050 0.5050 0.7159 0.6316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.24263331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75505634 PAW double counting = 34511.42487736 -33841.84784340 entropy T*S EENTRO = -0.07306682 eigenvalues EBANDS = -2595.41919488 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58974370 eV energy without entropy = -445.51667688 energy(sigma->0) = -445.56538810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1424764E-04 (-0.3223264E-06) number of electron 325.9999874 magnetization augmentation part 9.2134639 magnetization Broyden mixing: rms(total) = 0.47116E-03 rms(broyden)= 0.46315E-03 rms(prec ) = 0.53056E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 7.5620 3.0477 2.6446 2.6446 1.8173 1.8173 1.0533 1.0533 1.1656 0.9634 0.9634 0.9926 0.9926 0.9887 0.9887 0.7608 0.7608 0.7740 0.7740 0.4196 0.4196 0.5050 0.5050 0.6275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.21905804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75422376 PAW double counting = 34510.71222273 -33841.13480415 entropy T*S EENTRO = -0.07316068 eigenvalues EBANDS = -2595.44224258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58975795 eV energy without entropy = -445.51659727 energy(sigma->0) = -445.56537106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2115065E-04 (-0.1939317E-06) number of electron 325.9999874 magnetization augmentation part 9.2136306 magnetization Broyden mixing: rms(total) = 0.17015E-03 rms(broyden)= 0.16465E-03 rms(prec ) = 0.18795E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4362 7.6737 3.6446 2.6392 2.2681 1.9276 1.6824 1.6824 1.0544 1.0544 0.9536 0.9536 1.0103 1.0103 0.9951 0.9951 0.4196 0.4196 0.5050 0.5050 0.7603 0.7603 0.8090 0.8090 0.7436 0.6280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.18638564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75342942 PAW double counting = 34509.89477729 -33840.31711809 entropy T*S EENTRO = -0.07318348 eigenvalues EBANDS = -2595.47435962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58977910 eV energy without entropy = -445.51659562 energy(sigma->0) = -445.56538461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6066424E-05 (-0.3635617E-07) number of electron 325.9999874 magnetization augmentation part 9.2136306 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23857.93118681 -Hartree energ DENC = -38550.17822741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75348820 PAW double counting = 34510.09842957 -33840.52083332 entropy T*S EENTRO = -0.07317848 eigenvalues EBANDS = -2595.48252474 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58978517 eV energy without entropy = -445.51660668 energy(sigma->0) = -445.56539234 -------------------------------------------------------------------------------------------------------- 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 -89.8532 2 -89.8663 3 -89.8513 4 -89.8499 5 -89.9890 6 -89.9874 7 -89.7255 8 -90.2037 9 -89.7337 10 -90.1964 11 -90.2351 12 -89.8271 13 -89.8605 14 -89.8515 15 -89.9367 16 -90.0800 17 -90.0810 18 -89.8365 19 -90.1876 20 -89.8792 21 -90.2015 22 -89.8546 23 -89.8823 24 -89.8547 25 -89.8366 26 -89.9759 27 -90.0275 28 -89.7250 29 -90.2059 30 -89.7438 31 -90.1997 32 -89.8306 33 -89.8716 34 -89.8366 35 -89.9043 36 -90.0621 37 -90.2093 38 -89.8559 39 -90.1885 40 -89.8933 41 -90.1993 42 -90.3179 43 -76.1372 44 -76.7795 45 -76.9809 46 -76.9819 47 -76.7239 48 -76.3809 49 -76.9834 50 -76.9870 51 -76.3976 52 -76.7620 53 -76.9754 54 -76.9812 55 -76.7789 56 -76.6096 57 -76.9832 58 -76.9771 59 -40.0052 60 -40.2894 61 -40.3183 62 -39.8726 63 -39.7793 64 -40.3146 65 -40.2916 66 -40.0548 67 -39.9282 68 -40.2986 69 -40.3143 70 -39.9334 71 -40.3180 72 -40.2853 73 -37.4759 74 -68.3977 75 -80.5279 76 -79.8551 77 -80.3961 78 -79.9289 79 -77.7914 80 -79.4227 E-fermi : -0.8850 XC(G=0): -5.5328 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.8715 2.00000 2 -24.3780 2.00000 3 -24.3063 2.00000 4 -23.6167 2.00000 5 -22.9970 2.00000 6 -22.0098 2.00000 7 -21.7208 2.00000 8 -21.6774 2.00000 9 -21.5954 2.00000 10 -21.1919 2.00000 11 -21.1902 2.00000 12 -21.1887 2.00000 13 -21.1837 2.00000 14 -21.0177 2.00000 15 -20.9822 2.00000 16 -20.7526 2.00000 17 -20.6941 2.00000 18 -20.6924 2.00000 19 -20.6141 2.00000 20 -20.5615 2.00000 21 -20.4228 2.00000 22 -20.0682 2.00000 23 -15.1610 2.00000 24 -12.3677 2.00000 25 -11.6815 2.00000 26 -11.3666 2.00000 27 -11.2953 2.00000 28 -10.9669 2.00000 29 -10.8894 2.00000 30 -10.7407 2.00000 31 -10.5931 2.00000 32 -10.4360 2.00000 33 -10.4104 2.00000 34 -10.3200 2.00000 35 -10.2871 2.00000 36 -10.2261 2.00000 37 -10.1277 2.00000 38 -10.0748 2.00000 39 -10.0566 2.00000 40 -10.0139 2.00000 41 -9.6971 2.00000 42 -9.6622 2.00000 43 -9.6326 2.00000 44 -9.6039 2.00000 45 -9.4937 2.00000 46 -9.3826 2.00000 47 -9.2476 2.00000 48 -9.1689 2.00000 49 -9.0664 2.00000 50 -8.8468 2.00000 51 -8.8362 2.00000 52 -8.6918 2.00000 53 -8.6548 2.00000 54 -8.4870 2.00000 55 -8.3146 2.00000 56 -8.0958 2.00000 57 -7.8757 2.00000 58 -7.8643 2.00000 59 -7.7839 2.00000 60 -7.7331 2.00000 61 -7.6589 2.00000 62 -7.6351 2.00000 63 -7.5244 2.00000 64 -7.3537 2.00000 65 -7.1191 2.00000 66 -7.0146 2.00000 67 -6.9860 2.00000 68 -6.9244 2.00000 69 -6.8619 2.00000 70 -6.8583 2.00000 71 -6.7814 2.00000 72 -6.7541 2.00000 73 -6.6341 2.00000 74 -6.5512 2.00000 75 -6.4605 2.00000 76 -6.3906 2.00000 77 -6.3009 2.00000 78 -6.2613 2.00000 79 -6.2052 2.00000 80 -6.0131 2.00000 81 -5.8657 2.00000 82 -5.8221 2.00000 83 -5.7293 2.00000 84 -5.7093 2.00000 85 -5.5880 2.00000 86 -5.5833 2.00000 87 -5.5748 2.00000 88 -5.4992 2.00000 89 -5.4510 2.00000 90 -5.2982 2.00000 91 -5.2531 2.00000 92 -5.1765 2.00000 93 -5.0941 2.00000 94 -5.0334 2.00000 95 -5.0088 2.00000 96 -5.0031 2.00000 97 -4.9131 2.00000 98 -4.8831 2.00000 99 -4.8076 2.00000 100 -4.7883 2.00000 101 -4.7631 2.00000 102 -4.7195 2.00000 103 -4.7112 2.00000 104 -4.6847 2.00000 105 -4.6426 2.00000 106 -4.6157 2.00000 107 -4.6020 2.00000 108 -4.5099 2.00000 109 -4.4632 2.00000 110 -4.4380 2.00000 111 -4.4128 2.00000 112 -4.3465 2.00000 113 -4.3338 2.00000 114 -4.3134 2.00000 115 -4.2386 2.00000 116 -4.1637 2.00000 117 -4.1160 2.00000 118 -4.1074 2.00000 119 -4.0563 2.00000 120 -4.0377 2.00000 121 -3.9914 2.00000 122 -3.9109 2.00000 123 -3.7919 2.00000 124 -3.7715 2.00000 125 -3.7009 2.00000 126 -3.6789 2.00000 127 -3.6677 2.00000 128 -3.6250 2.00000 129 -3.5779 2.00000 130 -3.5235 2.00000 131 -3.5001 2.00000 132 -3.4815 2.00000 133 -3.4357 2.00000 134 -3.3991 2.00000 135 -3.2500 2.00000 136 -3.1885 2.00000 137 -3.1560 2.00000 138 -2.6294 2.00000 139 -2.6174 2.00000 140 -2.5555 2.00000 141 -2.4441 2.00000 142 -2.3545 2.00000 143 -2.3343 2.00000 144 -2.3089 2.00000 145 -2.3026 2.00000 146 -2.2546 2.00000 147 -2.2322 2.00000 148 -2.2152 2.00000 149 -2.1905 2.00000 150 -2.1378 2.00000 151 -2.0514 2.00000 152 -2.0248 2.00000 153 -2.0027 2.00000 154 -1.9716 2.00000 155 -1.9573 2.00000 156 -1.8822 2.00000 157 -1.7956 2.00000 158 -1.7388 2.00000 159 -1.6118 2.00000 160 -1.4491 2.00049 161 -1.0732 2.03576 162 -0.9384 1.43493 163 -0.8804 0.96117 164 -0.6114 -0.06577 165 0.3009 -0.00000 166 0.6300 -0.00000 167 0.6357 -0.00000 168 0.6949 -0.00000 169 0.6967 -0.00000 170 0.7016 -0.00000 171 0.8806 -0.00000 172 0.9068 -0.00000 173 0.9654 -0.00000 174 0.9759 -0.00000 175 1.0583 -0.00000 176 1.1813 -0.00000 177 1.2184 -0.00000 178 1.3604 -0.00000 179 1.5768 -0.00000 180 1.6005 -0.00000 181 1.7036 -0.00000 182 1.7193 -0.00000 183 2.0580 -0.00000 184 2.0717 -0.00000 185 2.1291 -0.00000 186 2.2123 -0.00000 187 2.2564 -0.00000 188 2.2864 -0.00000 189 2.3867 -0.00000 190 2.4219 -0.00000 191 2.4619 -0.00000 192 2.4728 -0.00000 193 2.5240 -0.00000 194 2.5547 -0.00000 195 2.6060 -0.00000 196 2.7895 -0.00000 197 2.8010 -0.00000 198 2.8562 -0.00000 199 2.9879 -0.00000 200 3.0874 -0.00000 201 3.1651 -0.00000 202 3.1859 -0.00000 203 3.1868 -0.00000 204 3.2093 -0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.8702 2.00000 2 -24.3776 2.00000 3 -24.3061 2.00000 4 -23.6165 2.00000 5 -22.9961 2.00000 6 -22.0089 2.00000 7 -21.5648 2.00000 8 -21.5616 2.00000 9 -21.5314 2.00000 10 -21.5285 2.00000 11 -21.4366 2.00000 12 -21.4026 2.00000 13 -20.8733 2.00000 14 -20.8701 2.00000 15 -20.8341 2.00000 16 -20.8305 2.00000 17 -20.6906 2.00000 18 -20.6274 2.00000 19 -20.6212 2.00000 20 -20.5698 2.00000 21 -20.5363 2.00000 22 -20.0685 2.00000 23 -15.1598 2.00000 24 -11.8395 2.00000 25 -11.8328 2.00000 26 -11.2070 2.00000 27 -11.1926 2.00000 28 -10.9623 2.00000 29 -10.9515 2.00000 30 -10.8322 2.00000 31 -10.8273 2.00000 32 -10.6978 2.00000 33 -10.6619 2.00000 34 -10.5375 2.00000 35 -10.5011 2.00000 36 -10.3210 2.00000 37 -10.3068 2.00000 38 -10.2818 2.00000 39 -10.2735 2.00000 40 -9.7373 2.00000 41 -9.7008 2.00000 42 -9.6273 2.00000 43 -9.5807 2.00000 44 -9.5539 2.00000 45 -9.4370 2.00000 46 -9.4054 2.00000 47 -9.3994 2.00000 48 -9.3122 2.00000 49 -9.2856 2.00000 50 -8.6841 2.00000 51 -8.6560 2.00000 52 -8.5833 2.00000 53 -8.4704 2.00000 54 -8.4578 2.00000 55 -8.3764 2.00000 56 -8.2413 2.00000 57 -8.0516 2.00000 58 -7.7351 2.00000 59 -7.6493 2.00000 60 -7.5482 2.00000 61 -7.5393 2.00000 62 -7.4520 2.00000 63 -7.3830 2.00000 64 -7.2960 2.00000 65 -7.0873 2.00000 66 -6.8831 2.00000 67 -6.8478 2.00000 68 -6.8063 2.00000 69 -6.6809 2.00000 70 -6.6440 2.00000 71 -6.5164 2.00000 72 -6.4389 2.00000 73 -6.3872 2.00000 74 -6.3216 2.00000 75 -6.0802 2.00000 76 -6.0211 2.00000 77 -6.0150 2.00000 78 -5.9470 2.00000 79 -5.8953 2.00000 80 -5.8158 2.00000 81 -5.7968 2.00000 82 -5.6946 2.00000 83 -5.5829 2.00000 84 -5.4872 2.00000 85 -5.4716 2.00000 86 -5.4312 2.00000 87 -5.4231 2.00000 88 -5.3857 2.00000 89 -5.3772 2.00000 90 -5.3502 2.00000 91 -5.2584 2.00000 92 -5.2550 2.00000 93 -5.2468 2.00000 94 -5.1817 2.00000 95 -5.1158 2.00000 96 -5.0225 2.00000 97 -5.0014 2.00000 98 -4.9849 2.00000 99 -4.9753 2.00000 100 -4.9087 2.00000 101 -4.9015 2.00000 102 -4.8534 2.00000 103 -4.7744 2.00000 104 -4.7605 2.00000 105 -4.6834 2.00000 106 -4.6319 2.00000 107 -4.5667 2.00000 108 -4.5564 2.00000 109 -4.5161 2.00000 110 -4.4983 2.00000 111 -4.4593 2.00000 112 -4.4171 2.00000 113 -4.3489 2.00000 114 -4.3143 2.00000 115 -4.2855 2.00000 116 -4.2316 2.00000 117 -4.2236 2.00000 118 -4.1970 2.00000 119 -4.1151 2.00000 120 -4.0288 2.00000 121 -3.9978 2.00000 122 -3.9636 2.00000 123 -3.9293 2.00000 124 -3.8984 2.00000 125 -3.8466 2.00000 126 -3.8236 2.00000 127 -3.7939 2.00000 128 -3.7346 2.00000 129 -3.6999 2.00000 130 -3.6370 2.00000 131 -3.6082 2.00000 132 -3.3830 2.00000 133 -3.3726 2.00000 134 -3.3449 2.00000 135 -3.3325 2.00000 136 -3.2595 2.00000 137 -3.2473 2.00000 138 -3.1972 2.00000 139 -3.1002 2.00000 140 -3.0580 2.00000 141 -3.0495 2.00000 142 -3.0045 2.00000 143 -2.9054 2.00000 144 -2.8911 2.00000 145 -2.6056 2.00000 146 -2.5394 2.00000 147 -2.3431 2.00000 148 -2.3369 2.00000 149 -2.2302 2.00000 150 -2.2151 2.00000 151 -2.1741 2.00000 152 -2.1457 2.00000 153 -2.0690 2.00000 154 -2.0430 2.00000 155 -2.0364 2.00000 156 -2.0052 2.00000 157 -1.9406 2.00000 158 -1.8725 2.00000 159 -1.8629 2.00000 160 -1.8185 2.00000 161 -1.7794 2.00000 162 -1.6761 2.00000 163 -1.6649 2.00000 164 -0.8839 0.99058 165 0.3755 -0.00000 166 0.3955 -0.00000 167 0.8399 -0.00000 168 0.8511 -0.00000 169 1.5151 -0.00000 170 1.5650 -0.00000 171 1.6156 -0.00000 172 1.6224 -0.00000 173 1.6365 -0.00000 174 1.6613 -0.00000 175 1.7795 -0.00000 176 1.7871 -0.00000 177 1.9670 -0.00000 178 1.9903 -0.00000 179 2.1948 -0.00000 180 2.2212 -0.00000 181 2.2366 -0.00000 182 2.2549 -0.00000 183 2.3593 -0.00000 184 2.3644 -0.00000 185 2.3729 -0.00000 186 2.4009 -0.00000 187 2.4094 -0.00000 188 2.4174 -0.00000 189 2.5830 -0.00000 190 2.6058 -0.00000 191 2.6276 -0.00000 192 2.6667 -0.00000 193 2.8005 -0.00000 194 2.8382 -0.00000 195 3.3084 -0.00000 196 3.3196 -0.00000 197 3.4043 -0.00000 198 3.4346 -0.00000 199 3.4861 -0.00000 200 3.4947 -0.00000 201 3.5301 -0.00000 202 3.5392 -0.00000 203 3.6075 -0.00000 204 3.6630 -0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.8710 2.00000 2 -24.3776 2.00000 3 -24.3057 2.00000 4 -23.6163 2.00000 5 -22.9966 2.00000 6 -22.0093 2.00000 7 -21.7041 2.00000 8 -21.6950 2.00000 9 -21.5951 2.00000 10 -21.1909 2.00000 11 -21.1906 2.00000 12 -21.1888 2.00000 13 -21.1839 2.00000 14 -21.0176 2.00000 15 -20.9821 2.00000 16 -20.7294 2.00000 17 -20.7138 2.00000 18 -20.6984 2.00000 19 -20.6111 2.00000 20 -20.5577 2.00000 21 -20.4242 2.00000 22 -20.0685 2.00000 23 -15.1609 2.00000 24 -12.1204 2.00000 25 -12.0857 2.00000 26 -11.4782 2.00000 27 -11.4198 2.00000 28 -10.8478 2.00000 29 -10.7472 2.00000 30 -10.4064 2.00000 31 -10.3529 2.00000 32 -10.3432 2.00000 33 -10.3244 2.00000 34 -10.2805 2.00000 35 -10.2145 2.00000 36 -10.1658 2.00000 37 -10.1452 2.00000 38 -10.1156 2.00000 39 -10.0901 2.00000 40 -10.0639 2.00000 41 -10.0269 2.00000 42 -9.7247 2.00000 43 -9.6813 2.00000 44 -9.6482 2.00000 45 -9.6245 2.00000 46 -9.4080 2.00000 47 -9.3161 2.00000 48 -9.3077 2.00000 49 -9.1449 2.00000 50 -8.8042 2.00000 51 -8.7971 2.00000 52 -8.7669 2.00000 53 -8.7127 2.00000 54 -8.3307 2.00000 55 -8.2743 2.00000 56 -8.2703 2.00000 57 -8.2208 2.00000 58 -7.8072 2.00000 59 -7.7804 2.00000 60 -7.7033 2.00000 61 -7.6392 2.00000 62 -7.4792 2.00000 63 -7.3471 2.00000 64 -7.0007 2.00000 65 -6.9343 2.00000 66 -6.8954 2.00000 67 -6.8592 2.00000 68 -6.8525 2.00000 69 -6.8434 2.00000 70 -6.8266 2.00000 71 -6.7739 2.00000 72 -6.7469 2.00000 73 -6.6476 2.00000 74 -6.6002 2.00000 75 -6.4897 2.00000 76 -6.3970 2.00000 77 -6.3381 2.00000 78 -6.2598 2.00000 79 -6.1722 2.00000 80 -6.1205 2.00000 81 -6.0056 2.00000 82 -5.8917 2.00000 83 -5.7998 2.00000 84 -5.6176 2.00000 85 -5.5346 2.00000 86 -5.4567 2.00000 87 -5.4426 2.00000 88 -5.4354 2.00000 89 -5.4225 2.00000 90 -5.4141 2.00000 91 -5.3949 2.00000 92 -5.3381 2.00000 93 -5.3256 2.00000 94 -5.2519 2.00000 95 -5.2055 2.00000 96 -5.1291 2.00000 97 -5.0717 2.00000 98 -4.9986 2.00000 99 -4.8277 2.00000 100 -4.8100 2.00000 101 -4.8001 2.00000 102 -4.7960 2.00000 103 -4.7595 2.00000 104 -4.7046 2.00000 105 -4.6094 2.00000 106 -4.5883 2.00000 107 -4.5696 2.00000 108 -4.5458 2.00000 109 -4.5208 2.00000 110 -4.4428 2.00000 111 -4.3814 2.00000 112 -4.3375 2.00000 113 -4.3200 2.00000 114 -4.3000 2.00000 115 -4.2536 2.00000 116 -4.2068 2.00000 117 -4.1497 2.00000 118 -4.0252 2.00000 119 -3.9758 2.00000 120 -3.9509 2.00000 121 -3.8908 2.00000 122 -3.7422 2.00000 123 -3.6909 2.00000 124 -3.6396 2.00000 125 -3.6238 2.00000 126 -3.5628 2.00000 127 -3.5197 2.00000 128 -3.4570 2.00000 129 -3.4452 2.00000 130 -3.4304 2.00000 131 -3.4155 2.00000 132 -3.3858 2.00000 133 -3.3571 2.00000 134 -3.2840 2.00000 135 -3.1482 2.00000 136 -3.1336 2.00000 137 -2.9785 2.00000 138 -2.9480 2.00000 139 -2.8322 2.00000 140 -2.7603 2.00000 141 -2.7026 2.00000 142 -2.6825 2.00000 143 -2.6337 2.00000 144 -2.5995 2.00000 145 -2.2727 2.00000 146 -2.2265 2.00000 147 -2.2182 2.00000 148 -2.1586 2.00000 149 -2.1074 2.00000 150 -2.0400 2.00000 151 -2.0262 2.00000 152 -2.0021 2.00000 153 -1.9836 2.00000 154 -1.9784 2.00000 155 -1.8602 2.00000 156 -1.6820 2.00000 157 -1.6424 2.00000 158 -1.5853 2.00001 159 -1.5642 2.00002 160 -1.2632 2.02238 161 -1.2496 2.02714 162 -0.9717 1.66312 163 -0.8839 0.99065 164 -0.8785 0.94552 165 0.3458 -0.00000 166 0.4037 -0.00000 167 0.9545 -0.00000 168 0.9623 -0.00000 169 0.9845 -0.00000 170 0.9971 -0.00000 171 1.0420 -0.00000 172 1.0682 -0.00000 173 1.0887 -0.00000 174 1.0973 -0.00000 175 1.1115 -0.00000 176 1.1417 -0.00000 177 1.1554 -0.00000 178 1.2203 -0.00000 179 1.4929 -0.00000 180 1.5221 -0.00000 181 1.6634 -0.00000 182 1.7001 -0.00000 183 1.7475 -0.00000 184 1.8245 -0.00000 185 1.8495 -0.00000 186 1.8772 -0.00000 187 1.9424 -0.00000 188 1.9946 -0.00000 189 2.0878 -0.00000 190 2.1133 -0.00000 191 2.3449 -0.00000 192 2.4549 -0.00000 193 2.4929 -0.00000 194 2.4951 -0.00000 195 2.5584 -0.00000 196 2.5744 -0.00000 197 2.6215 -0.00000 198 2.6964 -0.00000 199 2.8799 -0.00000 200 2.9542 -0.00000 201 3.0651 -0.00000 202 3.0986 -0.00000 203 3.1592 -0.00000 204 3.1961 -0.00000 k-point 4 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.8709 2.00000 2 -24.3774 2.00000 3 -24.3063 2.00000 4 -23.6167 2.00000 5 -22.9964 2.00000 6 -22.0091 2.00000 7 -21.5525 2.00000 8 -21.5481 2.00000 9 -21.5454 2.00000 10 -21.5433 2.00000 11 -21.4368 2.00000 12 -21.4029 2.00000 13 -20.8586 2.00000 14 -20.8557 2.00000 15 -20.8476 2.00000 16 -20.8437 2.00000 17 -20.6972 2.00000 18 -20.6273 2.00000 19 -20.6092 2.00000 20 -20.5708 2.00000 21 -20.5405 2.00000 22 -20.0687 2.00000 23 -15.1598 2.00000 24 -11.6091 2.00000 25 -11.6054 2.00000 26 -11.5824 2.00000 27 -11.5680 2.00000 28 -11.0452 2.00000 29 -11.0380 2.00000 30 -11.0026 2.00000 31 -10.9769 2.00000 32 -10.5400 2.00000 33 -10.4910 2.00000 34 -10.4201 2.00000 35 -10.3948 2.00000 36 -10.0369 2.00000 37 -9.9553 2.00000 38 -9.8662 2.00000 39 -9.8559 2.00000 40 -9.8517 2.00000 41 -9.8384 2.00000 42 -9.8270 2.00000 43 -9.7981 2.00000 44 -9.4919 2.00000 45 -9.4631 2.00000 46 -9.4338 2.00000 47 -9.4246 2.00000 48 -9.3901 2.00000 49 -9.3475 2.00000 50 -9.2374 2.00000 51 -9.1864 2.00000 52 -8.4997 2.00000 53 -8.2451 2.00000 54 -8.2313 2.00000 55 -8.2254 2.00000 56 -8.2203 2.00000 57 -8.1855 2.00000 58 -8.1365 2.00000 59 -7.9283 2.00000 60 -7.5023 2.00000 61 -7.3148 2.00000 62 -7.0471 2.00000 63 -7.0157 2.00000 64 -6.9589 2.00000 65 -6.8956 2.00000 66 -6.8716 2.00000 67 -6.8545 2.00000 68 -6.8177 2.00000 69 -6.7625 2.00000 70 -6.7533 2.00000 71 -6.5527 2.00000 72 -6.4945 2.00000 73 -6.4709 2.00000 74 -6.4267 2.00000 75 -6.3922 2.00000 76 -6.3311 2.00000 77 -6.0831 2.00000 78 -6.0266 2.00000 79 -5.9496 2.00000 80 -5.8398 2.00000 81 -5.7669 2.00000 82 -5.5960 2.00000 83 -5.5817 2.00000 84 -5.5676 2.00000 85 -5.5313 2.00000 86 -5.4441 2.00000 87 -5.4196 2.00000 88 -5.3479 2.00000 89 -5.3104 2.00000 90 -5.2964 2.00000 91 -5.2112 2.00000 92 -5.2028 2.00000 93 -5.1794 2.00000 94 -5.1568 2.00000 95 -5.1315 2.00000 96 -5.1127 2.00000 97 -5.0808 2.00000 98 -5.0690 2.00000 99 -4.9665 2.00000 100 -4.9180 2.00000 101 -4.8950 2.00000 102 -4.8320 2.00000 103 -4.7571 2.00000 104 -4.7107 2.00000 105 -4.5511 2.00000 106 -4.5069 2.00000 107 -4.4340 2.00000 108 -4.4173 2.00000 109 -4.3617 2.00000 110 -4.3442 2.00000 111 -4.3398 2.00000 112 -4.3346 2.00000 113 -4.2586 2.00000 114 -4.2274 2.00000 115 -4.1945 2.00000 116 -4.1488 2.00000 117 -4.0785 2.00000 118 -4.0652 2.00000 119 -4.0522 2.00000 120 -4.0391 2.00000 121 -4.0101 2.00000 122 -4.0034 2.00000 123 -3.9876 2.00000 124 -3.9503 2.00000 125 -3.9071 2.00000 126 -3.8576 2.00000 127 -3.8186 2.00000 128 -3.7943 2.00000 129 -3.7649 2.00000 130 -3.7327 2.00000 131 -3.6933 2.00000 132 -3.6087 2.00000 133 -3.5858 2.00000 134 -3.5216 2.00000 135 -3.4569 2.00000 136 -3.3561 2.00000 137 -3.2616 2.00000 138 -3.2027 2.00000 139 -3.1590 2.00000 140 -3.1199 2.00000 141 -2.9493 2.00000 142 -2.9313 2.00000 143 -2.8919 2.00000 144 -2.8766 2.00000 145 -2.5124 2.00000 146 -2.4645 2.00000 147 -2.4467 2.00000 148 -2.4343 2.00000 149 -2.4042 2.00000 150 -2.3912 2.00000 151 -2.3270 2.00000 152 -2.3108 2.00000 153 -2.0686 2.00000 154 -2.0059 2.00000 155 -1.9422 2.00000 156 -1.9342 2.00000 157 -1.9085 2.00000 158 -1.8253 2.00000 159 -1.8106 2.00000 160 -1.7397 2.00000 161 -1.6788 2.00000 162 -1.6508 2.00000 163 -1.6350 2.00000 164 -0.8843 0.99401 165 1.1306 -0.00000 166 1.1359 -0.00000 167 1.1465 -0.00000 168 1.1563 -0.00000 169 1.2399 -0.00000 170 1.2659 -0.00000 171 1.2703 -0.00000 172 1.2773 -0.00000 173 1.3127 -0.00000 174 1.3353 -0.00000 175 1.3862 -0.00000 176 1.3878 -0.00000 177 1.7319 -0.00000 178 1.7653 -0.00000 179 1.7797 -0.00000 180 1.7903 -0.00000 181 2.1266 -0.00000 182 2.1360 -0.00000 183 2.1630 -0.00000 184 2.1720 -0.00000 185 2.6438 -0.00000 186 2.6623 -0.00000 187 2.6812 -0.00000 188 2.7125 -0.00000 189 2.7530 -0.00000 190 2.7877 -0.00000 191 2.8772 -0.00000 192 2.9754 -0.00000 193 3.1215 -0.00000 194 3.1392 -0.00000 195 3.1632 -0.00000 196 3.1666 -0.00000 197 3.3063 -0.00000 198 3.3293 -0.00000 199 3.3412 -0.00000 200 3.3634 -0.00000 201 3.7308 -0.00000 202 3.7573 -0.00000 203 3.7945 -0.00000 204 3.8105 -0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.194 26.784 0.001 0.001 0.000 0.003 0.002 0.000 26.784 37.379 0.002 0.002 0.000 0.004 0.003 0.000 0.001 0.002 4.296 -0.000 -0.000 8.011 -0.001 -0.000 0.001 0.002 -0.000 4.296 -0.000 -0.001 8.011 -0.000 0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.011 0.003 0.004 8.011 -0.001 -0.000 14.948 -0.001 -0.000 0.002 0.003 -0.001 8.011 -0.000 -0.001 14.948 -0.000 0.000 0.000 -0.000 -0.000 8.011 -0.000 -0.000 14.948 total augmentation occupancy for first ion, spin component: 1 5.536 -2.066 -0.004 0.024 -0.007 0.005 -0.006 0.003 -2.066 0.885 -0.014 -0.030 0.004 0.001 0.006 -0.001 -0.004 -0.014 2.989 0.005 0.004 -0.669 0.003 -0.001 0.024 -0.030 0.005 2.896 0.006 0.003 -0.649 -0.002 -0.007 0.004 0.004 0.006 2.864 -0.001 -0.002 -0.636 0.005 0.001 -0.669 0.003 -0.001 0.158 -0.002 0.000 -0.006 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000 0.003 -0.001 -0.001 -0.002 -0.636 0.000 0.000 0.150 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 30070.06834-35804.22600 29592.02311 87.03097 56.70213 42.53583 Hartree 34470.79866-29434.10645 33513.50395 26.19277 55.69676 35.72341 E(xc) -1327.89333 -1329.44479 -1327.23565 0.30028 -0.10379 -0.17209 Local -68800.38758 60970.75201-67325.69398 -111.20383 -116.36880 -84.62116 n-local 890.51124 906.52891 908.52897 -0.78121 0.47383 3.72733 augment -22.62164 -20.31734 -24.33568 -0.35654 -0.11941 0.92482 Kinetic 4565.79775 4546.27166 4500.92790 -2.93661 3.49395 1.56103 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -9.1699142 -19.9853536 -17.7247212 -1.7541853 -0.2253390 -0.3208268 in kB -6.9852481 -15.2239869 -13.5019339 -1.3362633 -0.1716536 -0.2443921 external PRESSURE = -11.9037229 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.380E+00 0.146E+03 0.308E+01 0.340E+00 -.146E+03 -.353E+01 0.419E-01 0.559E+00 0.446E+00 -.554E-06 -.376E-03 0.442E-05 -.159E+00 0.881E+02 -.248E+01 0.102E+00 -.883E+02 0.217E+01 0.535E-01 0.169E+00 0.298E+00 -.360E-05 0.701E-04 0.728E-04 -.266E+00 0.146E+03 -.189E+01 0.228E+00 -.147E+03 0.241E+01 0.391E-01 0.429E+00 -.516E+00 0.211E-05 -.381E-03 0.146E-04 0.238E+00 0.923E+02 -.793E+00 -.269E+00 -.920E+02 0.711E+00 0.266E-01 -.374E+00 0.966E-01 0.946E-06 -.174E-04 0.615E-04 0.787E+01 -.321E+02 0.647E+02 -.667E+01 0.328E+02 -.656E+02 -.127E+01 -.850E+00 0.904E+00 -.140E-03 0.141E-02 0.544E-03 0.131E+02 -.331E+02 -.321E+02 -.131E+02 0.321E+02 0.338E+02 0.123E+00 0.101E+01 -.162E+01 0.306E-04 0.117E-02 0.635E-04 0.212E+00 0.332E+02 0.109E+01 -.143E+00 -.323E+02 -.192E+01 -.352E-01 -.904E+00 0.826E+00 -.195E-04 0.391E-03 -.453E-04 -.292E+01 0.213E+03 0.516E+02 0.291E+01 -.212E+03 -.530E+02 0.511E-02 -.106E+01 0.146E+01 -.794E-05 -.645E-03 -.211E-04 0.167E+01 0.341E+02 0.544E+00 -.164E+01 -.332E+02 0.337E+00 -.267E-01 -.849E+00 -.857E+00 0.592E-05 0.357E-03 0.335E-04 -.282E+01 0.215E+03 -.502E+02 0.284E+01 -.214E+03 0.517E+02 -.671E-02 -.128E+01 -.143E+01 -.251E-05 -.770E-03 -.224E-03 0.633E+01 -.381E+03 0.271E+02 -.431E+01 0.380E+03 -.249E+02 -.168E+01 0.324E+00 -.208E+01 0.216E-02 0.249E-02 0.252E-02 -.451E+00 0.146E+03 0.247E+01 0.414E+00 -.146E+03 -.283E+01 0.398E-01 0.162E+00 0.357E+00 -.230E-05 -.244E-03 -.212E-04 -.764E+00 0.913E+02 0.135E+01 0.672E+00 -.908E+02 -.130E+01 0.105E+00 -.469E+00 -.636E-01 -.630E-05 -.145E-05 -.601E-04 -.247E+00 0.143E+03 -.425E+01 0.224E+00 -.143E+03 0.445E+01 0.238E-01 0.460E+00 -.190E+00 0.287E-05 -.235E-03 0.175E-05 0.243E-01 0.842E+02 0.206E+01 -.518E-01 -.846E+02 -.164E+01 0.206E-01 0.338E+00 -.400E+00 0.103E-04 0.919E-04 -.809E-04 -.169E+01 -.326E+02 0.361E+02 0.177E+01 0.316E+02 -.373E+02 -.114E-01 0.940E+00 0.119E+01 -.121E-03 0.115E-02 -.112E-03 0.728E+01 -.276E+01 -.313E+02 -.720E+01 0.479E+01 0.327E+02 -.924E-01 -.256E+01 -.130E+01 0.118E-03 0.117E-02 -.563E-03 0.618E+00 0.315E+02 0.881E+00 -.409E+00 -.307E+02 -.140E+01 -.209E+00 -.864E+00 0.507E+00 -.389E-04 0.625E-03 0.148E-03 -.285E+01 0.216E+03 0.508E+02 0.287E+01 -.215E+03 -.523E+02 -.124E-01 -.135E+01 0.148E+01 -.854E-05 -.739E-03 0.245E-03 0.956E+00 0.263E+02 -.425E+01 -.980E+00 -.257E+02 0.442E+01 0.293E-01 -.403E+00 -.845E-01 0.301E-04 0.666E-03 -.118E-03 -.290E+01 0.214E+03 -.524E+02 0.290E+01 -.213E+03 0.540E+02 -.951E-03 -.106E+01 -.160E+01 -.280E-05 -.629E-03 -.126E-04 -.546E-01 0.146E+03 0.310E+01 0.568E-01 -.146E+03 -.356E+01 0.952E-04 0.538E+00 0.451E+00 -.567E-06 -.374E-03 0.122E-05 0.264E+00 0.893E+02 -.217E+01 -.192E+00 -.895E+02 0.186E+01 -.682E-01 0.256E+00 0.302E+00 0.329E-05 0.672E-04 0.747E-04 -.279E+00 0.146E+03 -.207E+01 0.256E+00 -.146E+03 0.255E+01 0.267E-01 0.461E+00 -.462E+00 -.253E-05 -.381E-03 0.122E-04 -.252E+00 0.923E+02 -.680E-02 0.279E+00 -.918E+02 0.470E-01 -.239E-01 -.527E+00 -.163E-01 -.194E-05 -.428E-05 0.649E-04 -.419E+01 0.783E+01 0.550E+02 0.439E+01 -.659E+01 -.566E+02 -.563E-01 -.964E+00 0.169E+01 0.146E-03 0.160E-02 0.668E-03 -.924E+01 -.438E+02 -.370E+02 0.879E+01 0.428E+02 0.385E+02 0.405E+00 0.989E+00 -.156E+01 -.411E-04 0.140E-02 0.174E-03 -.127E+00 0.357E+02 0.796E+00 0.544E-01 -.346E+02 -.183E+01 0.568E-01 -.109E+01 0.102E+01 0.234E-04 0.404E-03 -.561E-04 -.276E+01 0.214E+03 0.514E+02 0.275E+01 -.213E+03 -.529E+02 0.144E-01 -.109E+01 0.147E+01 -.540E-05 -.662E-03 -.122E-04 -.900E+00 0.301E+02 -.238E+01 0.106E+01 -.295E+02 0.308E+01 -.138E+00 -.661E+00 -.770E+00 -.135E-04 0.406E-03 0.333E-04 -.273E+01 0.214E+03 -.503E+02 0.273E+01 -.213E+03 0.518E+02 -.630E-02 -.123E+01 -.145E+01 -.106E-04 -.784E-03 -.231E-03 -.101E+00 0.146E+03 0.249E+01 0.840E-01 -.146E+03 -.283E+01 0.227E-01 0.218E+00 0.337E+00 0.224E-05 -.248E-03 -.196E-04 0.640E+00 0.911E+02 0.143E+01 -.558E+00 -.908E+02 -.135E+01 -.947E-01 -.368E+00 -.762E-01 0.534E-05 0.101E-04 -.607E-04 -.193E+00 0.144E+03 -.369E+01 0.180E+00 -.145E+03 0.397E+01 0.143E-01 0.371E+00 -.272E+00 -.393E-05 -.236E-03 0.260E-05 0.236E-01 0.865E+02 0.238E+01 0.299E-01 -.868E+02 -.191E+01 -.492E-01 0.297E+00 -.452E+00 -.101E-04 0.981E-04 -.799E-04 0.789E+01 -.265E+02 0.364E+02 -.823E+01 0.256E+02 -.374E+02 0.283E+00 0.944E+00 0.966E+00 0.135E-03 0.128E-02 -.161E-03 -.632E+01 0.294E+01 -.485E+02 0.636E+01 -.276E+01 0.505E+02 -.684E-01 -.143E+00 -.209E+01 -.147E-03 0.160E-02 -.632E-03 0.218E+00 0.345E+02 -.347E+00 -.307E+00 -.338E+02 -.542E-01 0.667E-01 -.555E+00 0.356E+00 0.358E-04 0.673E-03 0.169E-03 -.286E+01 0.216E+03 0.508E+02 0.287E+01 -.215E+03 -.523E+02 -.445E-02 -.134E+01 0.148E+01 -.585E-05 -.751E-03 0.252E-03 -.140E+01 0.316E+02 -.153E+01 0.132E+01 -.311E+02 0.177E+01 0.776E-01 -.560E+00 -.223E+00 -.302E-04 0.740E-03 -.115E-03 -.286E+01 0.215E+03 -.523E+02 0.286E+01 -.213E+03 0.538E+02 0.104E-03 -.110E+01 -.153E+01 -.131E-04 -.627E-03 -.951E-05 -.140E+00 -.363E+03 -.359E+02 -.364E+01 0.365E+03 0.345E+02 0.345E+01 -.160E+01 0.137E+01 -.219E-02 0.238E-02 -.256E-02 -.314E+01 -.173E+03 0.799E+01 0.233E+01 0.172E+03 0.114E+02 0.980E+00 0.101E+01 -.196E+02 0.111E-02 0.492E-02 0.160E-02 0.400E+01 -.436E+03 0.124E+01 0.185E+02 0.457E+03 0.532E+01 -.225E+02 -.211E+02 -.658E+01 0.145E-03 0.204E-02 0.190E-03 0.258E+02 0.630E+03 0.500E+02 -.494E+02 -.651E+03 -.565E+02 0.236E+02 0.212E+02 0.647E+01 -.530E-04 -.744E-03 -.247E-03 0.262E+02 0.630E+03 -.498E+02 -.500E+02 -.651E+03 0.563E+02 0.239E+02 0.210E+02 -.654E+01 -.592E-04 -.144E-02 -.211E-03 -.741E+01 -.429E+03 0.863E+01 0.293E+02 0.451E+03 -.150E+02 -.218E+02 -.217E+02 0.641E+01 0.203E-03 0.225E-02 -.344E-03 0.467E+01 -.389E+03 -.123E+03 0.309E+01 0.403E+03 0.143E+03 -.774E+01 -.133E+02 -.206E+02 0.767E-03 0.309E-02 -.146E-02 0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.639E+01 -.710E-04 -.139E-02 0.336E-03 0.260E+02 0.622E+03 -.503E+02 -.498E+02 -.643E+03 0.561E+02 0.238E+02 0.203E+02 -.575E+01 -.549E-04 -.660E-03 0.112E-03 0.315E+02 -.285E+03 0.293E+02 -.552E+02 0.283E+03 -.471E+01 0.237E+02 0.216E+01 -.245E+02 -.485E-03 0.317E-02 0.723E-03 -.480E+02 -.443E+03 -.114E+02 0.701E+02 0.465E+03 0.169E+02 -.221E+02 -.212E+02 -.550E+01 -.196E-03 0.230E-02 0.407E-03 0.259E+02 0.628E+03 0.499E+02 -.496E+02 -.649E+03 -.563E+02 0.236E+02 0.211E+02 0.636E+01 -.665E-04 -.712E-03 -.249E-03 0.261E+02 0.628E+03 -.496E+02 -.499E+02 -.649E+03 0.561E+02 0.238E+02 0.209E+02 -.648E+01 -.912E-04 -.146E-02 -.207E-03 -.392E+02 -.452E+03 0.693E+01 0.610E+02 0.474E+03 -.140E+02 -.219E+02 -.220E+02 0.711E+01 -.232E-03 0.198E-02 -.203E-03 -.948E+01 -.208E+03 -.213E+02 0.785E+01 0.205E+03 0.308E+01 0.175E+01 0.307E+01 0.183E+02 -.105E-02 0.491E-02 -.162E-02 0.262E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.854E-04 -.137E-02 0.336E-03 0.261E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.565E+02 0.237E+02 0.206E+02 -.593E+01 -.824E-04 -.672E-03 0.118E-03 0.411E+02 -.872E+02 0.316E+02 -.463E+02 0.883E+02 -.361E+02 0.517E+01 -.107E+01 0.450E+01 -.142E-04 0.302E-03 -.586E-05 -.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 -.405E-04 -.839E-04 -.492E-04 -.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.863E+00 0.470E+01 -.388E-04 -.212E-03 0.243E-04 0.401E+02 -.849E+02 -.282E+02 -.451E+02 0.860E+02 0.326E+02 0.500E+01 -.104E+01 -.437E+01 0.428E-04 0.327E-03 -.172E-04 0.172E+02 -.105E+03 0.211E+02 -.181E+02 0.110E+03 -.269E+02 0.111E+01 -.469E+01 0.586E+01 0.194E-03 0.674E-03 -.353E-03 -.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.875E+00 -.470E+01 -.500E-04 -.206E-03 -.771E-05 -.413E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.902E+00 0.463E+01 -.560E-04 -.826E-04 0.405E-04 -.296E+02 -.120E+03 0.239E+02 0.346E+02 0.126E+03 -.243E+02 -.501E+01 -.621E+01 0.301E+00 0.364E-04 0.565E-03 0.127E-03 0.370E+02 -.832E+02 0.308E+02 -.422E+02 0.841E+02 -.352E+02 0.513E+01 -.925E+00 0.444E+01 -.303E-04 0.346E-03 -.347E-05 -.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.469E+01 -.512E-04 -.886E-04 -.576E-04 -.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.551E-04 -.212E-03 0.336E-04 0.340E+02 -.844E+02 -.332E+02 -.389E+02 0.854E+02 0.377E+02 0.495E+01 -.959E+00 -.450E+01 -.576E-04 0.313E-03 0.176E-05 -.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.855E+00 -.470E+01 -.537E-04 -.210E-03 -.104E-04 -.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.849E+00 0.465E+01 -.627E-04 -.829E-04 0.412E-04 -.995E+00 -.600E+02 0.807E+01 0.127E+01 0.540E+02 -.874E+01 -.361E+00 0.638E+01 0.977E+00 0.492E-04 -.983E-03 -.408E-04 0.436E+02 -.570E+03 -.789E+02 -.490E+02 0.583E+03 0.804E+02 0.539E+01 -.125E+02 -.155E+01 0.625E-03 0.159E-03 -.206E-03 -.203E+03 -.811E+03 -.682E+02 0.248E+03 0.826E+03 0.601E+02 -.444E+02 -.156E+02 0.814E+01 -.346E-02 0.151E-02 -.190E-02 0.110E+03 -.827E+03 0.343E+03 -.125E+03 0.841E+03 -.384E+03 0.153E+02 -.141E+02 0.407E+02 0.215E-02 0.140E-02 0.361E-02 0.462E+02 -.801E+03 -.327E+03 -.594E+02 0.817E+03 0.370E+03 0.134E+02 -.163E+02 -.427E+02 -.118E-02 0.129E-02 -.517E-02 0.182E+03 -.752E+03 -.225E+02 -.207E+03 0.761E+03 0.315E+02 0.254E+02 -.921E+01 -.920E+01 0.358E-02 0.268E-02 0.141E-02 0.192E+02 -.834E+03 -.354E+02 -.218E+02 0.879E+03 0.422E+02 0.262E+01 -.450E+02 -.694E+01 0.161E-03 -.432E-02 -.435E-03 -.229E+03 -.752E+03 0.247E+03 0.256E+03 0.760E+03 -.257E+03 -.281E+02 -.872E+01 0.948E+01 -.271E-02 0.226E-02 0.661E-02 ----------------------------------------------------------------------------------------------- -.851E+02 0.639E+02 0.411E+02 0.142E-12 0.000E+00 0.114E-12 0.852E+02 -.639E+02 -.410E+02 -.145E-02 0.337E-01 0.290E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50859 7.79632 0.67813 0.000931 -0.001082 -0.002921 6.51314 9.75787 4.81648 -0.004241 -0.001202 -0.013812 0.76066 7.78918 2.08621 0.000441 -0.002321 0.006606 0.76132 9.71454 3.44106 -0.005416 -0.004919 0.013031 6.58813 13.74500 4.75178 -0.072747 -0.134286 -0.002459 0.78871 13.61783 3.31032 0.062391 0.013227 0.037631 6.49214 11.62660 0.72071 0.033104 -0.031806 -0.013049 6.48049 5.82238 4.79251 0.001462 0.003223 -0.006306 0.76092 11.61635 2.08296 0.005172 -0.001282 0.023233 0.73116 5.80293 3.39947 0.003158 0.005547 0.005572 2.65631 16.75200 5.61588 0.342380 -0.494929 0.089278 6.51265 7.80415 6.12314 0.001878 -0.006959 -0.004237 6.50862 9.73959 10.17730 0.012893 -0.011234 -0.007596 0.76288 7.83483 7.52688 0.000161 -0.010688 0.003579 0.76961 9.82242 8.81049 -0.007571 -0.001968 0.021999 6.52395 13.60879 10.29968 0.068322 -0.018282 0.038465 0.78678 13.74351 8.90865 -0.021716 -0.521404 0.085042 6.52147 11.76100 6.07184 0.000097 -0.001721 -0.012682 6.48048 5.80337 10.21497 0.002765 0.006205 -0.006500 0.77184 11.79840 7.48109 0.004832 0.142111 0.086800 0.73440 5.83275 8.83135 -0.000453 0.002692 0.003602 2.67716 7.79681 0.67963 0.001684 -0.002355 -0.004742 2.68161 9.74428 4.80561 0.003283 0.051231 -0.003905 4.59329 7.80211 2.08578 0.003321 -0.004579 0.009382 4.60153 9.72748 3.44542 0.002478 -0.033826 0.023095 2.69140 13.70003 4.71168 0.142461 0.285476 0.140283 4.65248 13.70489 3.37691 -0.046371 -0.019750 -0.015646 2.70975 11.62313 0.74324 -0.016181 -0.010474 -0.015945 2.64628 5.81375 4.79079 0.001269 0.010176 -0.006036 4.61259 11.67406 2.15673 0.020687 -0.063811 -0.066577 4.56410 5.81425 3.40212 0.000432 0.010155 0.000157 2.67351 7.79540 6.12084 0.004969 0.009618 -0.007338 2.69050 9.74312 10.18425 -0.013809 0.001623 -0.002101 4.59236 7.81527 7.51533 0.000275 0.001779 0.010969 4.59875 9.79328 8.80097 0.003765 -0.004471 0.008217 2.70627 13.60208 10.32394 -0.055674 -0.030020 0.028494 4.60327 13.69480 8.89724 -0.024594 0.035475 -0.078050 2.69298 11.73647 6.08188 -0.022633 0.172613 -0.045718 2.65006 5.80372 10.21658 0.001500 0.006024 -0.005377 4.60840 11.77358 7.48904 -0.001817 -0.030660 0.018074 4.56455 5.82236 8.82865 0.002460 0.004685 0.004781 4.57974 16.74765 8.07202 -0.340327 0.171265 -0.074940 2.65339 15.04882 5.63684 0.164905 0.250323 -0.182520 0.86511 14.92852 2.26757 0.014506 0.021274 -0.021536 2.56414 4.50910 5.85690 0.004604 0.002218 0.007829 0.64610 4.49247 2.34033 0.003617 -0.003215 -0.005869 2.78371 14.92613 0.50400 0.051617 0.004170 0.002212 0.86282 15.27155 8.44648 0.016811 0.637303 -0.277234 2.56389 4.49909 0.44494 0.002509 -0.005095 0.006475 0.64936 4.55160 7.73768 0.003333 -0.004283 -0.007901 6.65154 14.98803 5.81825 0.013172 -0.051874 0.062609 4.71703 14.97349 2.28302 0.037568 0.007288 0.009019 6.39388 4.52054 5.86158 0.004766 -0.008389 0.006888 4.48118 4.50601 2.33997 0.003777 -0.002800 -0.005067 6.60405 14.94231 0.47210 -0.015064 -0.006236 0.010158 4.56225 15.09438 8.05154 0.125014 0.150009 0.108652 6.39575 4.49882 0.44342 0.003128 -0.003377 0.004597 4.47903 4.53526 7.74205 0.003969 -0.007162 -0.006731 0.10051 15.04683 1.62179 -0.037867 0.007239 -0.031209 7.15379 4.43838 6.51434 -0.000542 -0.001770 -0.001403 1.40486 4.40329 1.68872 -0.000860 -0.002856 0.000369 2.01707 15.04304 1.15580 -0.003124 0.004069 0.003088 0.71205 15.85810 7.66048 0.190652 -0.147930 0.040117 7.15433 4.40779 1.09525 -0.000701 -0.003609 -0.001761 1.41208 4.45563 7.08984 -0.002080 -0.002487 0.001293 7.28455 15.73759 5.75609 0.026181 0.163708 -0.076697 3.94679 15.07222 1.63606 -0.032329 0.002074 0.032913 3.32287 4.42460 6.51029 0.000878 -0.000475 -0.002451 5.23951 4.41476 1.68798 -0.000872 -0.000986 0.001386 5.85034 15.04763 1.13949 -0.036268 0.042109 0.023785 3.32273 4.41092 1.09663 -0.000573 -0.002373 0.000588 5.24034 4.44690 7.09144 -0.000887 -0.004831 0.001145 3.38907 19.01125 7.02658 -0.085627 0.414709 0.297801 3.41085 17.41193 7.02887 -0.058718 0.086120 -0.012356 6.08741 17.21615 7.80728 -0.352221 -0.091895 0.042516 2.09650 17.21930 4.17395 0.024697 0.128660 0.174218 4.16415 17.23420 9.53751 0.227170 -0.160037 0.090747 1.03836 16.83550 6.30208 0.419322 -0.054178 -0.202827 3.33501 19.98892 7.16968 0.037654 -0.189300 -0.140871 4.33883 17.11713 5.09836 -0.847140 -0.655214 -0.214325 ----------------------------------------------------------------------------------- total drift: 0.045987 0.006844 0.073142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5897851675 eV energy without entropy= -445.5166066843 energy(sigma->0) = -445.56539234 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.705 0.923 0.171 1.799 6 0.712 0.926 0.154 1.791 7 0.727 0.940 0.059 1.726 8 0.707 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.149 1.771 11 0.592 0.867 0.432 1.892 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.717 0.913 0.153 1.783 17 0.707 0.914 0.192 1.813 18 0.727 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.692 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.704 0.915 0.174 1.794 27 0.713 0.912 0.152 1.777 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.933 0.058 1.719 31 0.706 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.914 0.154 1.784 37 0.707 0.909 0.172 1.787 38 0.726 0.917 0.055 1.699 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.626 0.944 0.477 2.047 43 1.239 2.950 0.005 4.194 44 1.247 2.939 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.194 48 1.237 2.970 0.008 4.214 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.948 0.010 4.201 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.966 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.142 63 0.136 0.006 0.000 0.142 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.137 74 1.017 2.055 0.007 3.078 75 1.475 3.745 0.006 5.225 76 1.474 3.748 0.005 5.228 77 1.475 3.746 0.006 5.227 78 1.471 3.738 0.003 5.211 79 1.471 3.739 0.006 5.217 80 1.483 3.682 0.003 5.168 -------------------------------------------------- tot 61.80 110.28 5.00 177.08 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): 830.163 User time (sec): 827.819 System time (sec): 2.344 Elapsed time (sec): 830.354 Maximum memory used (kb): 1590432. Average memory used (kb): N/A Minor page faults: 177849 Major page faults: 0 Voluntary context switches: 9882