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 13:30:41 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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.35 5 0.860 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.352 0.660 0.517- 76 1.62 80 1.70 43 1.70 74 1.73 78 1.81 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.61 16 2.39 36 2.40 20 2.41 18 0.851 0.465 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- 38 2.38 18 2.38 15 2.39 17 2.41 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 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 2.35 38 2.36 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.350 0.541 0.436- 43 1.62 6 2.37 27 2.38 38 2.39 27 0.607 0.542 0.312- 52 1.67 26 2.38 30 2.38 5 2.38 28 0.354 0.459 0.069- 36 2.34 33 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 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 0.600 0.309 0.694- 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 2.37 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.541 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.463 0.561- 23 2.36 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 0.602 0.465 0.691- 35 2.37 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 0.593 0.663 0.744- 77 1.60 75 1.60 56 1.67 74 1.69 43 0.335 0.593 0.523- 26 1.62 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 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.01 36 1.67 48 0.109 0.604 0.781- 63 0.99 17 1.61 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 0.874 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.107 0.626 0.705- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.952 0.622 0.534- 51 0.99 67 0.515 0.596 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 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 0.752 0.648- 79 0.99 74 0.445 0.689 0.646- 42 1.69 11 1.73 75 0.790 0.681 0.721- 42 1.60 76 0.262 0.682 0.392- 11 1.62 77 0.541 0.680 0.881- 42 1.60 78 0.138 0.663 0.588- 11 1.81 79 0.436 0.791 0.662- 73 0.99 80 0.556 0.658 0.456- 11 1.70 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) 0.849539470 0.308033200 0.062447730 0.850202160 0.385358080 0.444340020 0.099502700 0.307688860 0.192436750 0.099612810 0.383666560 0.317577480 0.860468460 0.543128710 0.439624330 0.102922020 0.537747480 0.304703530 0.847003160 0.459203680 0.066685180 0.845932910 0.230062760 0.442248940 0.099299060 0.458723670 0.192168450 0.095648850 0.229260390 0.313595190 0.351718910 0.659751160 0.516727940 0.850194240 0.308305200 0.565079210 0.849285710 0.384793090 0.939035970 0.099818240 0.309682940 0.694734500 0.100615540 0.388283900 0.813184940 0.852190720 0.537549340 0.950935750 0.103971230 0.543076380 0.820922260 0.851187970 0.464514950 0.559903480 0.845964090 0.229334570 0.942552310 0.101289290 0.466394880 0.689950090 0.096129930 0.230549000 0.814898150 0.349623040 0.308045310 0.062573560 0.350218090 0.384740990 0.443300550 0.599645320 0.308291620 0.192405550 0.600778870 0.384256630 0.318016420 0.350356280 0.541104160 0.435766580 0.607173710 0.542228490 0.312430370 0.354308770 0.459016210 0.069139340 0.345482530 0.229681420 0.442142030 0.602392620 0.461486740 0.200097670 0.595794250 0.229819440 0.313865770 0.349079170 0.307881730 0.564821970 0.351407500 0.384944360 0.939753020 0.599502150 0.308774200 0.693522010 0.600270030 0.386952290 0.812018920 0.354374150 0.537156910 0.953567390 0.601234750 0.541410640 0.819112860 0.351822830 0.463435720 0.560515220 0.346206200 0.229333760 0.942688670 0.601649880 0.465059230 0.690749780 0.595990690 0.230047120 0.814588260 0.592824800 0.662583190 0.743591570 0.334993970 0.592723450 0.523016580 0.113196830 0.589445590 0.208509650 0.334829710 0.178075740 0.540272010 0.084538800 0.177507330 0.215908470 0.363545160 0.589526130 0.046651380 0.109219280 0.604436210 0.780993230 0.334843190 0.177835020 0.041061910 0.084980560 0.180029150 0.713801630 0.873501580 0.591016910 0.540120220 0.616577830 0.591483250 0.209852800 0.834583780 0.178597410 0.540730980 0.585033760 0.178155480 0.215890440 0.861633010 0.590176140 0.043560150 0.596020450 0.596765560 0.743043780 0.834861350 0.177830920 0.040895250 0.584722620 0.179259380 0.714250070 0.013212790 0.594384560 0.149083950 0.933721450 0.175356660 0.600962610 0.183555760 0.173969610 0.155808500 0.263470880 0.594167300 0.106963200 0.107259760 0.626201880 0.705359070 0.933859770 0.174166860 0.100991570 0.184559240 0.176143050 0.654110310 0.952477460 0.621689250 0.534020350 0.515363140 0.595639860 0.150948880 0.433824130 0.174744480 0.600543940 0.684000500 0.174517200 0.155766300 0.763371810 0.594411850 0.105534710 0.433852730 0.174336390 0.101190090 0.684077250 0.175717450 0.654259700 0.441839460 0.752011290 0.647793170 0.444552080 0.688587610 0.645577390 0.790481100 0.680582800 0.720832640 0.261527920 0.681938210 0.391698490 0.541498480 0.680133850 0.880683900 0.137578140 0.663156740 0.587549130 0.435899820 0.790579590 0.661723230 0.556344060 0.657775200 0.455871950 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) 0.84953947 0.30803320 0.06244773 0.85020216 0.38535808 0.44434002 0.09950270 0.30768886 0.19243675 0.09961281 0.38366656 0.31757748 0.86046846 0.54312871 0.43962433 0.10292202 0.53774748 0.30470353 0.84700316 0.45920368 0.06668518 0.84593291 0.23006276 0.44224894 0.09929906 0.45872367 0.19216845 0.09564885 0.22926039 0.31359519 0.35171891 0.65975116 0.51672794 0.85019424 0.30830520 0.56507921 0.84928571 0.38479309 0.93903597 0.09981824 0.30968294 0.69473450 0.10061554 0.38828390 0.81318494 0.85219072 0.53754934 0.95093575 0.10397123 0.54307638 0.82092226 0.85118797 0.46451495 0.55990348 0.84596409 0.22933457 0.94255231 0.10128929 0.46639488 0.68995009 0.09612993 0.23054900 0.81489815 0.34962304 0.30804531 0.06257356 0.35021809 0.38474099 0.44330055 0.59964532 0.30829162 0.19240555 0.60077887 0.38425663 0.31801642 0.35035628 0.54110416 0.43576658 0.60717371 0.54222849 0.31243037 0.35430877 0.45901621 0.06913934 0.34548253 0.22968142 0.44214203 0.60239262 0.46148674 0.20009767 0.59579425 0.22981944 0.31386577 0.34907917 0.30788173 0.56482197 0.35140750 0.38494436 0.93975302 0.59950215 0.30877420 0.69352201 0.60027003 0.38695229 0.81201892 0.35437415 0.53715691 0.95356739 0.60123475 0.54141064 0.81911286 0.35182283 0.46343572 0.56051522 0.34620620 0.22933376 0.94268867 0.60164988 0.46505923 0.69074978 0.59599069 0.23004712 0.81458826 0.59282480 0.66258319 0.74359157 0.33499397 0.59272345 0.52301658 0.11319683 0.58944559 0.20850965 0.33482971 0.17807574 0.54027201 0.08453880 0.17750733 0.21590847 0.36354516 0.58952613 0.04665138 0.10921928 0.60443621 0.78099323 0.33484319 0.17783502 0.04106191 0.08498056 0.18002915 0.71380163 0.87350158 0.59101691 0.54012022 0.61657783 0.59148325 0.20985280 0.83458378 0.17859741 0.54073098 0.58503376 0.17815548 0.21589044 0.86163301 0.59017614 0.04356015 0.59602045 0.59676556 0.74304378 0.83486135 0.17783092 0.04089525 0.58472262 0.17925938 0.71425007 0.01321279 0.59438456 0.14908395 0.93372145 0.17535666 0.60096261 0.18355576 0.17396961 0.15580850 0.26347088 0.59416730 0.10696320 0.10725976 0.62620188 0.70535907 0.93385977 0.17416686 0.10099157 0.18455924 0.17614305 0.65411031 0.95247746 0.62168925 0.53402035 0.51536314 0.59563986 0.15094888 0.43382413 0.17474448 0.60054394 0.68400050 0.17451720 0.15576630 0.76337181 0.59441185 0.10553471 0.43385273 0.17433639 0.10119009 0.68407725 0.17571745 0.65425970 0.44183946 0.75201129 0.64779317 0.44455208 0.68858761 0.64557739 0.79048110 0.68058280 0.72083264 0.26152792 0.68193821 0.39169849 0.54149848 0.68013385 0.88068390 0.13757814 0.66315674 0.58754913 0.43589982 0.79057959 0.66172323 0.55634406 0.65777520 0.45587195 position of ions in cartesian coordinates (Angst): 6.51010591 7.80131043 0.67676229 6.51518417 9.75965581 4.81542833 0.76249914 7.79258961 2.08548709 0.76334292 9.71681603 3.44166972 6.59385586 13.75538634 4.76432317 0.78870173 13.61910023 3.30215138 6.49066992 11.62988424 0.72268463 6.48246848 5.82661547 4.79276675 0.76093863 11.61772741 2.08257946 0.73296670 5.80629449 3.39851261 2.69525718 16.70898983 5.59991504 6.51512348 7.80819916 6.12391032 6.50816132 9.74534676 10.17657696 0.76491715 7.84309208 7.52901841 0.77102694 9.83375571 8.81269662 6.53042271 13.61408209 10.30553797 0.79674193 13.75406102 8.89654797 6.52273853 11.76439853 6.06781959 6.48270742 5.80817319 10.21468445 0.77618996 11.81201001 7.47716851 0.73665327 5.83893008 8.83126313 2.67919632 7.80161713 0.67812594 2.68375625 9.74402726 4.80416332 4.59514205 7.80785523 2.08514897 4.60382856 9.73176026 3.44642663 2.68481521 13.70411218 4.72251573 4.65283286 13.73258718 3.38588915 2.71510354 11.62513634 0.74928100 2.64746718 5.81695758 4.79160814 4.61619489 11.68770547 2.16851048 4.56563092 5.82045310 3.40144495 2.67502859 7.79747427 6.12112254 2.69287081 9.74917785 10.18434781 4.59404493 7.82007714 7.51587834 4.59992927 9.80003109 8.80006016 2.71560455 13.60414333 10.33405773 4.60732201 13.71187415 8.87693903 2.69605353 11.73706573 6.07444917 2.65301273 5.80815267 10.21616222 4.61050320 11.77818307 7.48583496 4.56713626 5.82621937 8.82790477 4.54287572 16.78071439 8.05849518 2.56709229 15.01143264 5.66806666 0.86743863 14.92841690 2.25967329 2.56583355 4.50998181 5.85506824 0.64782928 4.49558614 2.33985623 2.78588292 14.93045667 0.50557313 0.83695826 15.30807234 8.46382669 2.56593685 4.50388528 0.44499859 0.65121453 4.55945426 7.73565385 6.69372996 14.96821247 5.85342326 4.72489757 14.98002309 2.27422936 6.39549896 4.52319373 5.86004222 4.48317221 4.51200132 2.33966083 6.60277992 14.94691896 0.47207267 4.56736431 15.11380393 8.05255864 6.39762601 4.50378145 0.44319246 4.48078791 4.53995891 7.74051371 0.10125093 15.05350224 1.61566153 7.15520084 4.44111784 6.51278805 1.40660614 4.40598914 1.68853722 2.01900370 15.04799987 1.15918801 0.82194227 15.85931405 7.64415963 7.15626080 4.41098473 1.09447190 1.41429591 4.46103411 7.08876350 7.29893002 15.74502628 5.78731738 3.94927928 15.08529422 1.63587226 3.32443769 4.42561365 6.50825082 5.24156423 4.41985751 1.68807989 5.84979452 15.05419340 1.14370709 3.32465686 4.41527828 1.09662331 5.24215237 4.45025528 7.09038248 3.38585997 19.04558833 7.02030301 3.40664704 17.43930753 6.99629003 6.05753572 17.23657611 7.81185074 2.00411460 17.27090349 4.24493838 4.14955700 17.22520591 9.54420040 1.05427504 16.79524023 6.36742268 3.34034391 20.02237681 7.17126669 4.26332017 16.65894627 4.94040285 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2351 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2095727E+04 (-0.1161089E+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 = 24153.80967816 -Hartree energ DENC = -38329.89754686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17256361 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00591413 eigenvalues EBANDS = -538.43930189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.72683178 eV energy without entropy = 2095.73274590 energy(sigma->0) = 2095.72880315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238446E+04 (-0.2149006E+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 = 24153.80967816 -Hartree energ DENC = -38329.89754686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17256361 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01658118 eigenvalues EBANDS = -2776.90819241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.71956343 eV energy without entropy = -142.73614461 energy(sigma->0) = -142.72509049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3236600E+03 (-0.3203020E+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 = 24153.80967816 -Hartree energ DENC = -38329.89754686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17256361 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01491147 eigenvalues EBANDS = -3100.53671529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.37957896 eV energy without entropy = -466.36466750 energy(sigma->0) = -466.37460848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1277577E+02 (-0.1272804E+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 = 24153.80967816 -Hartree energ DENC = -38329.89754686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17256361 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01696078 eigenvalues EBANDS = -3113.31043292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.15534590 eV energy without entropy = -479.13838512 energy(sigma->0) = -479.14969231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4534226E+00 (-0.4532024E+00) number of electron 325.9999724 magnetization augmentation part 12.2059716 magnetization Broyden mixing: rms(total) = 0.42674E+01 rms(broyden)= 0.42641E+01 rms(prec ) = 0.44513E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38329.89754686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17256361 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01700965 eigenvalues EBANDS = -3113.76380660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.60876845 eV energy without entropy = -479.59175880 energy(sigma->0) = -479.60309857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3247794E+02 (-0.1431521E+02) number of electron 325.9999765 magnetization augmentation part 9.4356856 magnetization Broyden mixing: rms(total) = 0.27070E+01 rms(broyden)= 0.27051E+01 rms(prec ) = 0.27677E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9077 0.9077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38735.24705519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40500274 PAW double counting = 19883.42337678 -19214.42838251 entropy T*S EENTRO = 0.00890428 eigenvalues EBANDS = -2695.98422383 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.13082536 eV energy without entropy = -447.13972964 energy(sigma->0) = -447.13379345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1826942E+01 (-0.7348464E+01) number of electron 325.9999770 magnetization augmentation part 9.1021697 magnetization Broyden mixing: rms(total) = 0.13651E+01 rms(broyden)= 0.13633E+01 rms(prec ) = 0.14322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 1.1932 0.7931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38789.61089247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38657148 PAW double counting = 26829.85788535 -26160.86551667 entropy T*S EENTRO = -0.01479715 eigenvalues EBANDS = -2647.40256997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.95776708 eV energy without entropy = -448.94296993 energy(sigma->0) = -448.95283469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) : 0.2705497E+01 (-0.8177477E+00) number of electron 325.9999770 magnetization augmentation part 9.0651812 magnetization Broyden mixing: rms(total) = 0.89610E+00 rms(broyden)= 0.89420E+00 rms(prec ) = 0.95575E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0418 1.4174 1.1828 0.5252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38797.51017282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.92674794 PAW double counting = 30735.83800280 -30066.43375858 entropy T*S EENTRO = -0.01989616 eigenvalues EBANDS = -2639.74474532 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.25226977 eV energy without entropy = -446.23237361 energy(sigma->0) = -446.24563772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.5749250E+00 (-0.1720625E+01) number of electron 325.9999767 magnetization augmentation part 9.4099966 magnetization Broyden mixing: rms(total) = 0.50537E+00 rms(broyden)= 0.50220E+00 rms(prec ) = 0.58431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1424 2.1970 0.9649 0.9649 0.4427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38816.17846128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.51153343 PAW double counting = 32988.22326875 -32318.68640962 entropy T*S EENTRO = -0.00691329 eigenvalues EBANDS = -2623.38176512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.82719476 eV energy without entropy = -446.82028147 energy(sigma->0) = -446.82489033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9143343E+00 (-0.7194900E-01) number of electron 325.9999768 magnetization augmentation part 9.2142908 magnetization Broyden mixing: rms(total) = 0.26516E+00 rms(broyden)= 0.26293E+00 rms(prec ) = 0.28868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 2.2736 1.0592 1.0592 0.9023 0.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38843.97544262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38078430 PAW double counting = 34863.98115930 -34194.69829893 entropy T*S EENTRO = -0.06159123 eigenvalues EBANDS = -2597.23102364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91286044 eV energy without entropy = -445.85126921 energy(sigma->0) = -445.89233003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7971747E-01 (-0.1580217E+00) number of electron 325.9999769 magnetization augmentation part 9.3024130 magnetization Broyden mixing: rms(total) = 0.34505E+00 rms(broyden)= 0.34318E+00 rms(prec ) = 0.40443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1016 2.2864 1.5278 0.9497 0.9497 0.5358 0.3605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38848.90735488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84378320 PAW double counting = 34947.08039309 -34277.75069144 entropy T*S EENTRO = -0.01461032 eigenvalues EBANDS = -2592.93564992 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99257791 eV energy without entropy = -445.97796759 energy(sigma->0) = -445.98770780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.2136632E-01 (-0.2014275E+00) number of electron 325.9999770 magnetization augmentation part 9.1149081 magnetization Broyden mixing: rms(total) = 0.35777E+00 rms(broyden)= 0.35488E+00 rms(prec ) = 0.40488E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 2.2993 2.2993 0.9462 0.9462 0.9466 0.4956 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38847.39197619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00207719 PAW double counting = 34917.54980455 -34248.17384008 entropy T*S EENTRO = -0.04053867 eigenvalues EBANDS = -2594.60829076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97121159 eV energy without entropy = -445.93067292 energy(sigma->0) = -445.95769870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2288 total energy-change (2. order) :-0.3478450E-01 (-0.2087679E+00) number of electron 325.9999769 magnetization augmentation part 9.3256161 magnetization Broyden mixing: rms(total) = 0.39007E+00 rms(broyden)= 0.38745E+00 rms(prec ) = 0.45007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1229 2.3887 2.3887 0.9562 0.9562 0.9227 0.6278 0.4557 0.2876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38845.81759906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75860334 PAW double counting = 34619.81069416 -33950.29136373 entropy T*S EENTRO = -0.00723045 eigenvalues EBANDS = -2596.15065272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00599608 eV energy without entropy = -445.99876563 energy(sigma->0) = -446.00358593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1109837E+00 (-0.2555195E-01) number of electron 325.9999769 magnetization augmentation part 9.2403566 magnetization Broyden mixing: rms(total) = 0.58409E-01 rms(broyden)= 0.55748E-01 rms(prec ) = 0.66082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1190 2.4925 2.4925 1.0627 0.9855 0.9855 0.6494 0.6494 0.4636 0.2902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.77126734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.84839297 PAW double counting = 34608.19563665 -33938.66969756 entropy T*S EENTRO = -0.07512815 eigenvalues EBANDS = -2597.11450136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.89501241 eV energy without entropy = -445.81988427 energy(sigma->0) = -445.86996970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.7375514E-02 (-0.2952190E-02) number of electron 325.9999769 magnetization augmentation part 9.2272897 magnetization Broyden mixing: rms(total) = 0.26226E-01 rms(broyden)= 0.25006E-01 rms(prec ) = 0.28917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 2.5778 2.5778 1.1737 0.8793 0.8793 0.7720 0.7720 0.6381 0.4696 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.73153176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87175885 PAW double counting = 34589.80495627 -33920.26792056 entropy T*S EENTRO = -0.07985173 eigenvalues EBANDS = -2597.19135137 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90238793 eV energy without entropy = -445.82253620 energy(sigma->0) = -445.87577068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2334360E-02 (-0.3702462E-03) number of electron 325.9999769 magnetization augmentation part 9.2233180 magnetization Broyden mixing: rms(total) = 0.24305E-01 rms(broyden)= 0.24217E-01 rms(prec ) = 0.28241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1189 2.7839 2.2865 1.7056 0.9747 0.9747 0.8786 0.6776 0.6776 0.6016 0.4571 0.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.79576377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91107080 PAW double counting = 34559.79342086 -33890.24988121 entropy T*S EENTRO = -0.07919833 eigenvalues EBANDS = -2597.17592300 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90472229 eV energy without entropy = -445.82552396 energy(sigma->0) = -445.87832284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2003467E-02 (-0.1547091E-03) number of electron 325.9999769 magnetization augmentation part 9.2188654 magnetization Broyden mixing: rms(total) = 0.26518E-01 rms(broyden)= 0.26507E-01 rms(prec ) = 0.30932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.8991 2.1776 2.1776 0.9437 0.9437 0.7527 0.7527 0.8469 0.6453 0.6453 0.4650 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38845.08771351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95480840 PAW double counting = 34561.05519398 -33891.51764778 entropy T*S EENTRO = -0.07956468 eigenvalues EBANDS = -2596.92335453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90672575 eV energy without entropy = -445.82716107 energy(sigma->0) = -445.88020419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2011744E-02 (-0.1712915E-03) number of electron 325.9999769 magnetization augmentation part 9.2306256 magnetization Broyden mixing: rms(total) = 0.20626E-01 rms(broyden)= 0.20368E-01 rms(prec ) = 0.24435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 3.2560 2.3575 2.1349 0.9158 0.9158 1.0871 1.0458 0.7913 0.7913 0.6963 0.6963 0.4635 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.98038239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95247371 PAW double counting = 34544.45171801 -33874.91473163 entropy T*S EENTRO = -0.07961661 eigenvalues EBANDS = -2597.02975095 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90873750 eV energy without entropy = -445.82912088 energy(sigma->0) = -445.88219863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.2840512E-02 (-0.1779498E-03) number of electron 325.9999769 magnetization augmentation part 9.2206890 magnetization Broyden mixing: rms(total) = 0.22989E-01 rms(broyden)= 0.22834E-01 rms(prec ) = 0.26321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 3.1951 2.5447 2.5447 1.4912 1.0179 1.0179 0.9045 0.9045 0.7664 0.7664 0.6537 0.6537 0.4647 0.2899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.43675017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94695350 PAW double counting = 34531.25544685 -33861.71768294 entropy T*S EENTRO = -0.07942321 eigenvalues EBANDS = -2597.57167441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91157801 eV energy without entropy = -445.83215480 energy(sigma->0) = -445.88510360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1754837E-02 (-0.1138842E-03) number of electron 325.9999769 magnetization augmentation part 9.2305733 magnetization Broyden mixing: rms(total) = 0.10451E-01 rms(broyden)= 0.10271E-01 rms(prec ) = 0.12154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2710 3.9195 2.4562 2.3360 2.1037 0.9517 0.9517 1.0257 1.0257 0.7436 0.7436 0.2899 0.4645 0.7033 0.7033 0.6463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.26792559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94001321 PAW double counting = 34536.76324366 -33867.22477564 entropy T*S EENTRO = -0.07914919 eigenvalues EBANDS = -2597.73629165 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91333285 eV energy without entropy = -445.83418366 energy(sigma->0) = -445.88694978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9992791E-03 (-0.4092991E-04) number of electron 325.9999769 magnetization augmentation part 9.2264508 magnetization Broyden mixing: rms(total) = 0.55419E-02 rms(broyden)= 0.54816E-02 rms(prec ) = 0.63874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2999 4.6257 2.6440 2.4514 1.4987 1.2627 1.2627 0.9895 0.9895 0.7531 0.7531 0.2899 0.4647 0.7535 0.7535 0.6854 0.6205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.16737557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94616873 PAW double counting = 34537.10142748 -33867.56254013 entropy T*S EENTRO = -0.07934276 eigenvalues EBANDS = -2597.84422223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91433212 eV energy without entropy = -445.83498936 energy(sigma->0) = -445.88788454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.5122707E-03 (-0.2523613E-04) number of electron 325.9999769 magnetization augmentation part 9.2280671 magnetization Broyden mixing: rms(total) = 0.77694E-02 rms(broyden)= 0.77302E-02 rms(prec ) = 0.88267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 5.0260 2.9091 2.4093 1.4392 1.3368 1.3368 0.9747 0.9747 0.2899 0.7673 0.7673 0.8407 0.8407 0.4647 0.6991 0.6991 0.6358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.25150310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95199905 PAW double counting = 34543.13858121 -33873.60200652 entropy T*S EENTRO = -0.07945834 eigenvalues EBANDS = -2597.76400906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91484439 eV energy without entropy = -445.83538606 energy(sigma->0) = -445.88835828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2243844E-03 (-0.4341414E-05) number of electron 325.9999769 magnetization augmentation part 9.2276608 magnetization Broyden mixing: rms(total) = 0.46393E-02 rms(broyden)= 0.46383E-02 rms(prec ) = 0.52751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 6.0172 2.8168 2.3310 1.7778 1.7778 1.1807 1.1807 0.9796 0.9796 0.7617 0.7617 0.8532 0.8532 0.2899 0.4647 0.6777 0.6777 0.5975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.15046797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94761452 PAW double counting = 34543.81289218 -33874.27591027 entropy T*S EENTRO = -0.07951583 eigenvalues EBANDS = -2597.86123378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91506878 eV energy without entropy = -445.83555295 energy(sigma->0) = -445.88856350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1910130E-03 (-0.6218321E-05) number of electron 325.9999769 magnetization augmentation part 9.2272352 magnetization Broyden mixing: rms(total) = 0.92616E-03 rms(broyden)= 0.87717E-03 rms(prec ) = 0.10241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4272 6.4023 2.9289 2.4245 2.4245 1.4038 1.4038 1.1265 1.1265 0.9729 0.9729 0.7623 0.7623 0.2899 0.7990 0.7990 0.4647 0.7094 0.7094 0.6346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.08632164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94561810 PAW double counting = 34542.45513880 -33872.91811254 entropy T*S EENTRO = -0.07953468 eigenvalues EBANDS = -2597.92360021 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91525979 eV energy without entropy = -445.83572512 energy(sigma->0) = -445.88874823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.1538789E-03 (-0.1736379E-05) number of electron 325.9999769 magnetization augmentation part 9.2262160 magnetization Broyden mixing: rms(total) = 0.28351E-02 rms(broyden)= 0.28179E-02 rms(prec ) = 0.32821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 7.1021 3.1864 2.4788 2.4788 1.1697 1.1697 1.4344 1.2591 0.9748 0.9748 1.0549 0.2899 0.7613 0.7613 0.8162 0.8162 0.4647 0.6843 0.6843 0.6205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.09185428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94724717 PAW double counting = 34544.54477243 -33875.00810127 entropy T*S EENTRO = -0.07950052 eigenvalues EBANDS = -2597.91952958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91541367 eV energy without entropy = -445.83591315 energy(sigma->0) = -445.88891350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5866373E-04 (-0.1072794E-05) number of electron 325.9999769 magnetization augmentation part 9.2267813 magnetization Broyden mixing: rms(total) = 0.37151E-03 rms(broyden)= 0.34002E-03 rms(prec ) = 0.38509E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 7.1804 3.2360 2.4940 2.4557 1.0576 1.0576 1.0989 1.0989 1.2126 1.2126 0.9953 0.9953 0.2899 0.7605 0.7605 0.8504 0.8504 0.4647 0.6825 0.6825 0.6127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.09303417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94720442 PAW double counting = 34544.86045573 -33875.32370970 entropy T*S EENTRO = -0.07949881 eigenvalues EBANDS = -2597.91844216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91547233 eV energy without entropy = -445.83597353 energy(sigma->0) = -445.88897273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1706308E-04 (-0.2199595E-06) number of electron 325.9999769 magnetization augmentation part 9.2269947 magnetization Broyden mixing: rms(total) = 0.70676E-03 rms(broyden)= 0.70137E-03 rms(prec ) = 0.79756E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 7.4041 3.1686 2.6781 2.5640 1.7910 1.7910 1.1774 1.1774 1.0883 1.0883 1.0158 1.0158 0.2899 0.7635 0.7635 0.8375 0.8375 0.4647 0.8027 0.6810 0.6810 0.6135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.09236626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94725035 PAW double counting = 34544.74093975 -33875.20429178 entropy T*S EENTRO = -0.07949580 eigenvalues EBANDS = -2597.91907804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91548940 eV energy without entropy = -445.83599360 energy(sigma->0) = -445.88899080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3414804E-04 (-0.4668268E-06) number of electron 325.9999769 magnetization augmentation part 9.2267043 magnetization Broyden mixing: rms(total) = 0.73964E-03 rms(broyden)= 0.73487E-03 rms(prec ) = 0.83985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4855 7.5291 3.8243 2.7647 2.1999 1.9249 1.9249 1.1383 1.1383 1.0813 1.0813 0.9618 0.9618 0.2899 0.7622 0.7622 0.9156 0.9156 0.7783 0.7783 0.4647 0.6784 0.6784 0.6134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.07025649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94648160 PAW double counting = 34543.68788493 -33874.15140502 entropy T*S EENTRO = -0.07950070 eigenvalues EBANDS = -2597.94028024 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91552355 eV energy without entropy = -445.83602285 energy(sigma->0) = -445.88902331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1269910E-04 (-0.1798210E-06) number of electron 325.9999769 magnetization augmentation part 9.2266787 magnetization Broyden mixing: rms(total) = 0.93036E-03 rms(broyden)= 0.92990E-03 rms(prec ) = 0.10566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 7.5613 4.0711 2.7963 2.3680 2.3680 1.2127 1.2127 0.9755 0.9755 1.3123 0.9965 0.9965 1.0834 1.0834 0.2899 0.7638 0.7638 0.8301 0.8301 0.4647 0.7424 0.6797 0.6797 0.6141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.06853404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94653665 PAW double counting = 34543.97012958 -33874.43355808 entropy T*S EENTRO = -0.07950064 eigenvalues EBANDS = -2597.94216209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91553625 eV energy without entropy = -445.83603561 energy(sigma->0) = -445.88903603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5221271E-05 (-0.8585361E-07) number of electron 325.9999769 magnetization augmentation part 9.2266787 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24153.80967816 -Hartree energ DENC = -38844.06904533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94663675 PAW double counting = 34544.01645786 -33874.47965640 entropy T*S EENTRO = -0.07950435 eigenvalues EBANDS = -2597.94198237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91554147 eV energy without entropy = -445.83603712 energy(sigma->0) = -445.88904002 -------------------------------------------------------------------------------------------------------- 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 -89.9268 2 -89.9326 3 -89.9237 4 -89.9182 5 -90.0623 6 -90.0828 7 -89.8082 8 -90.2755 9 -89.8053 10 -90.2684 11 -89.8572 12 -89.8980 13 -89.9336 14 -89.9266 15 -90.0157 16 -90.2237 17 -90.1931 18 -89.9079 19 -90.2588 20 -89.9661 21 -90.2736 22 -89.9287 23 -89.9417 24 -89.9274 25 -89.9036 26 -89.9931 27 -90.1467 28 -89.8112 29 -90.2766 30 -89.8291 31 -90.2716 32 -89.8989 33 -89.9463 34 -89.9097 35 -89.9782 36 -90.2027 37 -90.3101 38 -89.9118 39 -90.2602 40 -89.9687 41 -90.2714 42 -90.0812 43 -76.0501 44 -76.8611 45 -77.0459 46 -77.0480 47 -76.8028 48 -76.2578 49 -77.0495 50 -77.0545 51 -76.3645 52 -76.8286 53 -77.0407 54 -77.0475 55 -76.8449 56 -76.5583 57 -77.0496 58 -77.0444 59 -40.0685 60 -40.3561 61 -40.3851 62 -39.9291 63 -39.4866 64 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-.727E+01 0.252E-02 0.313E-02 0.138E-02 0.142E+02 -.823E+03 -.284E+02 -.165E+02 0.867E+03 0.355E+02 0.238E+01 -.448E+02 -.723E+01 -.206E-04 -.306E-02 -.211E-03 -.231E+03 -.694E+03 0.232E+03 0.264E+03 0.695E+03 -.246E+03 -.329E+02 -.139E+01 0.132E+02 -.703E-03 0.316E-02 0.445E-02 ----------------------------------------------------------------------------------------------- -.817E+02 0.669E+02 0.423E+02 -.568E-13 0.000E+00 0.369E-12 0.818E+02 -.669E+02 -.422E+02 -.708E-03 0.326E-01 0.337E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51011 7.80131 0.67676 0.001626 -0.000626 0.000453 6.51518 9.75966 4.81543 0.001214 -0.000992 -0.006531 0.76250 7.79259 2.08549 0.001061 0.001259 0.001912 0.76334 9.71682 3.44167 0.000929 -0.007496 0.012534 6.59386 13.75539 4.76432 -0.040996 -0.068711 0.026218 0.78870 13.61910 3.30215 0.048352 0.009941 0.018591 6.49067 11.62988 0.72268 0.025148 -0.024889 -0.002534 6.48247 5.82662 4.79277 -0.000164 -0.001686 -0.002670 0.76094 11.61773 2.08258 0.003628 -0.009585 0.010901 0.73297 5.80629 3.39851 0.002514 -0.001282 0.003806 2.69526 16.70899 5.59992 -0.275619 -0.383189 0.286724 6.51512 7.80820 6.12391 -0.000093 -0.005269 0.005194 6.50816 9.74535 10.17658 0.010962 -0.012560 -0.010516 0.76492 7.84309 7.52902 0.002206 -0.007481 0.002893 0.77103 9.83376 8.81270 -0.001877 0.009522 0.005547 6.53042 13.61408 10.30554 0.042057 0.015989 -0.000935 0.79674 13.75406 8.89655 -0.003241 0.160202 -0.087072 6.52274 11.76440 6.06782 0.007904 -0.013947 0.008702 6.48271 5.80817 10.21468 -0.000136 0.001512 -0.001131 0.77619 11.81201 7.47717 0.004120 0.078733 0.039955 0.73665 5.83893 8.83126 0.002418 0.001761 0.000094 2.67920 7.80162 0.67813 0.001154 -0.001152 0.000379 2.68376 9.74403 4.80416 0.000084 0.042584 0.007129 4.59514 7.80786 2.08515 0.001763 -0.007737 0.004057 4.60383 9.73176 3.44643 -0.000955 -0.025188 0.011126 2.68482 13.70411 4.72252 0.080953 0.048211 0.040116 4.65283 13.73259 3.38589 -0.025677 -0.004052 -0.011433 2.71510 11.62514 0.74928 -0.012602 -0.016640 -0.006072 2.64747 5.81696 4.79161 0.002142 0.002528 -0.005955 4.61619 11.68771 2.16851 0.010746 -0.044273 -0.045294 4.56563 5.82045 3.40144 0.000115 -0.003101 0.000895 2.67503 7.79747 6.12112 0.002076 0.010659 -0.001053 2.69287 9.74918 10.18435 -0.008151 -0.001154 -0.004134 4.59404 7.82008 7.51588 -0.001088 0.002974 0.005212 4.59993 9.80003 8.80006 -0.001600 -0.009510 0.009986 2.71560 13.60414 10.33406 -0.023325 0.002812 -0.009905 4.60732 13.71187 8.87694 -0.015940 0.069576 -0.052390 2.69605 11.73707 6.07445 -0.014582 0.122204 -0.025858 2.65301 5.80815 10.21616 0.000099 0.001499 -0.000900 4.61050 11.77818 7.48583 -0.004787 -0.012810 -0.005597 4.56714 5.82622 8.82790 0.002497 -0.001219 0.000763 4.54288 16.78071 8.05850 -0.186778 0.106050 -0.000929 2.56709 15.01143 5.66807 -0.148486 -0.145018 0.061686 0.86744 14.92842 2.25967 0.001009 0.022140 -0.018335 2.56583 4.50998 5.85507 0.002104 0.010029 -0.000757 0.64783 4.49559 2.33986 0.002151 0.002170 0.001369 2.78588 14.93046 0.50557 0.030852 0.003372 0.013750 0.83696 15.30807 8.46383 -0.016216 -0.479978 0.513646 2.56594 4.50389 0.44500 0.001819 0.003158 -0.001733 0.65121 4.55945 7.73565 0.001072 0.002599 0.002077 6.69373 14.96821 5.85342 0.047283 -0.040884 0.019009 4.72490 14.98002 2.27423 0.034401 0.004871 -0.022458 6.39550 4.52319 5.86004 0.001315 -0.000739 -0.001239 4.48317 4.51200 2.33966 0.000669 0.003087 0.000548 6.60278 14.94692 0.47207 -0.008854 -0.004384 0.024459 4.56736 15.11380 8.05256 0.015083 0.129653 0.051355 6.39763 4.50378 0.44319 0.000958 0.002409 -0.001794 4.48079 4.53996 7.74051 0.002401 0.000797 0.001848 0.10125 15.05350 1.61566 -0.021875 0.008242 -0.023509 7.15520 4.44112 6.51279 0.002968 -0.002028 0.000693 1.40661 4.40599 1.68854 0.002318 -0.003792 -0.001848 2.01900 15.04800 1.15919 0.002185 0.001083 -0.003601 0.82194 15.85931 7.64416 0.143943 0.309198 -0.525317 7.15626 4.41098 1.09447 0.002868 -0.003488 0.000381 1.41430 4.46103 7.08876 0.001305 -0.002778 -0.000861 7.29893 15.74503 5.78732 0.041377 0.123316 -0.001077 3.94928 15.08529 1.63587 -0.022887 0.007543 0.014751 3.32444 4.42561 6.50825 0.003820 -0.002760 0.000656 5.24156 4.41986 1.68808 0.002304 -0.001936 -0.001014 5.84979 15.05419 1.14371 -0.025163 0.029221 0.011048 3.32466 4.41528 1.09662 0.002560 -0.003385 0.002064 5.24215 4.45026 7.09038 0.002869 -0.005496 -0.001909 3.38586 19.04559 7.02030 -0.099974 0.300193 0.233447 3.40665 17.43931 6.99629 0.090769 0.051735 -0.251701 6.05754 17.23658 7.81185 -0.304196 -0.038809 0.002587 2.00411 17.27090 4.24494 0.305883 0.109280 0.179592 4.14956 17.22521 9.54420 0.145613 -0.109218 0.068174 1.05428 16.79524 6.36742 0.322821 -0.123830 -0.151684 3.34034 20.02238 7.17127 0.044070 -0.170023 -0.119261 4.26332 16.65895 4.94040 -0.249296 -0.009013 -0.297315 ----------------------------------------------------------------------------------- total drift: 0.024312 0.020578 0.069713 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9155414665 eV energy without entropy= -445.8360371193 energy(sigma->0) = -445.88904002 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.719 5 0.705 0.920 0.174 1.799 6 0.714 0.921 0.154 1.789 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.596 0.881 0.445 1.922 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.905 0.153 1.777 17 0.708 0.901 0.182 1.792 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.772 20 0.727 0.910 0.054 1.690 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.714 24 0.725 0.924 0.057 1.705 25 0.723 0.935 0.063 1.721 26 0.706 0.923 0.183 1.812 27 0.715 0.903 0.153 1.770 28 0.727 0.938 0.059 1.724 29 0.707 0.914 0.148 1.769 30 0.729 0.929 0.058 1.716 31 0.707 0.914 0.148 1.769 32 0.725 0.927 0.057 1.710 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 0.718 0.907 0.154 1.779 37 0.707 0.904 0.175 1.786 38 0.727 0.919 0.055 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.627 0.944 0.475 2.046 43 1.243 2.955 0.006 4.203 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 1.248 2.937 0.009 4.194 48 1.240 2.960 0.008 4.208 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.948 0.009 4.201 52 1.247 2.940 0.009 4.195 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 4.193 56 1.238 2.963 0.005 4.206 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.137 0.006 0.000 0.143 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.129 0.007 0.000 0.136 74 1.008 2.075 0.006 3.090 75 1.475 3.745 0.006 5.225 76 1.474 3.748 0.005 5.227 77 1.474 3.748 0.006 5.228 78 1.471 3.732 0.003 5.207 79 1.471 3.738 0.006 5.216 80 1.476 3.726 0.004 5.206 -------------------------------------------------- tot 61.80 110.30 5.02 177.13 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 819.488 User time (sec): 817.552 System time (sec): 1.936 Elapsed time (sec): 819.586 Maximum memory used (kb): 1601008. Average memory used (kb): N/A Minor page faults: 176232 Major page faults: 0 Voluntary context switches: 9246