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 11:36:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.857 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 5 2.35 26 2.35 9 2.35 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.334 0.658 0.522- 76 1.57 78 1.64 43 1.66 74 1.72 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.68 17 2.34 7 2.35 37 2.36 17 0.099 0.540 0.825- 48 1.65 16 2.34 36 2.36 20 2.41 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.37 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37 24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.33 23 2.35 2 2.35 24 2.36 26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38 27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37 28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.33 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.351 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.540 0.823- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.464 0.691- 38 2.37 18 2.38 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.604 0.660 0.742- 75 1.60 77 1.60 56 1.64 74 1.74 43 0.350 0.592 0.522- 26 1.66 11 1.66 44 0.112 0.590 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.124 0.599 0.764- 63 1.01 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.856 0.594 0.529- 66 0.98 5 1.66 52 0.615 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.863 0.590 0.044- 70 1.02 16 1.68 56 0.592 0.595 0.742- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.051 0.627 0.719- 48 1.01 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.947 0.621 0.526- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.441 0.750 0.650- 79 0.87 74 0.468 0.687 0.630- 11 1.72 42 1.74 75 0.803 0.677 0.720- 42 1.60 76 0.341 0.679 0.386- 11 1.57 77 0.549 0.681 0.876- 42 1.60 78 0.131 0.668 0.565- 11 1.64 79 0.430 0.783 0.666- 73 0.87 80 0.571 0.728 0.514- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848644240 0.307328490 0.062979590 0.849182330 0.385192610 0.444559250 0.098546030 0.307166530 0.192720960 0.098760340 0.383284110 0.317718130 0.857292110 0.541671840 0.436566690 0.102954060 0.537396340 0.306697530 0.847687170 0.458634470 0.066104260 0.845027870 0.229467340 0.442023730 0.099220240 0.458391900 0.192305380 0.094915260 0.228726890 0.314040650 0.334001500 0.657718010 0.521604550 0.848954590 0.307828080 0.564704070 0.849232970 0.383945880 0.939098940 0.098743400 0.308514790 0.693986800 0.099782980 0.386759210 0.812501940 0.849710710 0.537050990 0.949452280 0.099165480 0.540488730 0.825001540 0.850577720 0.464061790 0.561753150 0.845068710 0.228691430 0.942554120 0.099674560 0.464763250 0.691086420 0.095153570 0.229685180 0.815026160 0.348603830 0.307325280 0.063075420 0.349362090 0.384735380 0.443857900 0.598686850 0.307432180 0.192664760 0.599629230 0.383589680 0.317797360 0.352584170 0.539153640 0.433152980 0.606393900 0.539431370 0.309993640 0.351710730 0.458490540 0.067449400 0.344958540 0.229205200 0.441856340 0.600745450 0.459688150 0.196301970 0.595036810 0.228934530 0.314071640 0.348408860 0.307542790 0.564665710 0.349981260 0.384004280 0.939509950 0.598671110 0.308067830 0.693300100 0.599537590 0.386036990 0.812197220 0.350690560 0.536817470 0.950967500 0.598463450 0.540127500 0.823302700 0.350394940 0.463123280 0.562704970 0.345068520 0.228689560 0.942670010 0.600615410 0.464404630 0.691389520 0.595007580 0.229445670 0.814964810 0.604448790 0.659997120 0.742430120 0.350195130 0.592432870 0.521834540 0.112265270 0.589605250 0.211024810 0.334045610 0.177897290 0.540968120 0.083804600 0.177060160 0.215945930 0.362433430 0.589022720 0.046268290 0.124310480 0.599408450 0.763537570 0.333939940 0.177155650 0.041113020 0.084143090 0.178944710 0.714374240 0.856100750 0.593755630 0.529007170 0.614939920 0.590212470 0.210348350 0.833900600 0.178234390 0.541330270 0.584143680 0.177301950 0.215855930 0.862500990 0.589609710 0.043817600 0.591861530 0.595461390 0.742429390 0.834063640 0.177172450 0.041032000 0.583956990 0.178600840 0.714606080 0.012439120 0.593679220 0.150665180 0.933129430 0.174923710 0.601480630 0.182818330 0.173517340 0.155854660 0.262296400 0.593632470 0.106296680 0.050714900 0.626683760 0.719330780 0.933006960 0.173650390 0.101213100 0.183580750 0.175323860 0.654494010 0.946583250 0.621201750 0.525793290 0.513774400 0.594152340 0.150667150 0.433116800 0.174534700 0.601195000 0.683087540 0.173733670 0.155694760 0.762775940 0.593665660 0.104860210 0.432982560 0.173653910 0.101204240 0.683308340 0.175163790 0.654584290 0.440627740 0.749764190 0.650237830 0.468260110 0.686570530 0.629720210 0.802961540 0.676926690 0.720393040 0.340798030 0.679186740 0.385818170 0.549475350 0.680874660 0.876445160 0.131298810 0.667586810 0.564631730 0.430031140 0.783312440 0.665814510 0.571074070 0.727808780 0.513553200 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) 0.84864424 0.30732849 0.06297959 0.84918233 0.38519261 0.44455925 0.09854603 0.30716653 0.19272096 0.09876034 0.38328411 0.31771813 0.85729211 0.54167184 0.43656669 0.10295406 0.53739634 0.30669753 0.84768717 0.45863447 0.06610426 0.84502787 0.22946734 0.44202373 0.09922024 0.45839190 0.19230538 0.09491526 0.22872689 0.31404065 0.33400150 0.65771801 0.52160455 0.84895459 0.30782808 0.56470407 0.84923297 0.38394588 0.93909894 0.09874340 0.30851479 0.69398680 0.09978298 0.38675921 0.81250194 0.84971071 0.53705099 0.94945228 0.09916548 0.54048873 0.82500154 0.85057772 0.46406179 0.56175315 0.84506871 0.22869143 0.94255412 0.09967456 0.46476325 0.69108642 0.09515357 0.22968518 0.81502616 0.34860383 0.30732528 0.06307542 0.34936209 0.38473538 0.44385790 0.59868685 0.30743218 0.19266476 0.59962923 0.38358968 0.31779736 0.35258417 0.53915364 0.43315298 0.60639390 0.53943137 0.30999364 0.35171073 0.45849054 0.06744940 0.34495854 0.22920520 0.44185634 0.60074545 0.45968815 0.19630197 0.59503681 0.22893453 0.31407164 0.34840886 0.30754279 0.56466571 0.34998126 0.38400428 0.93950995 0.59867111 0.30806783 0.69330010 0.59953759 0.38603699 0.81219722 0.35069056 0.53681747 0.95096750 0.59846345 0.54012750 0.82330270 0.35039494 0.46312328 0.56270497 0.34506852 0.22868956 0.94267001 0.60061541 0.46440463 0.69138952 0.59500758 0.22944567 0.81496481 0.60444879 0.65999712 0.74243012 0.35019513 0.59243287 0.52183454 0.11226527 0.58960525 0.21102481 0.33404561 0.17789729 0.54096812 0.08380460 0.17706016 0.21594593 0.36243343 0.58902272 0.04626829 0.12431048 0.59940845 0.76353757 0.33393994 0.17715565 0.04111302 0.08414309 0.17894471 0.71437424 0.85610075 0.59375563 0.52900717 0.61493992 0.59021247 0.21034835 0.83390060 0.17823439 0.54133027 0.58414368 0.17730195 0.21585593 0.86250099 0.58960971 0.04381760 0.59186153 0.59546139 0.74242939 0.83406364 0.17717245 0.04103200 0.58395699 0.17860084 0.71460608 0.01243912 0.59367922 0.15066518 0.93312943 0.17492371 0.60148063 0.18281833 0.17351734 0.15585466 0.26229640 0.59363247 0.10629668 0.05071490 0.62668376 0.71933078 0.93300696 0.17365039 0.10121310 0.18358075 0.17532386 0.65449401 0.94658325 0.62120175 0.52579329 0.51377440 0.59415234 0.15066715 0.43311680 0.17453470 0.60119500 0.68308754 0.17373367 0.15569476 0.76277594 0.59366566 0.10486021 0.43298256 0.17365391 0.10120424 0.68330834 0.17516379 0.65458429 0.44062774 0.74976419 0.65023783 0.46826011 0.68657053 0.62972021 0.80296154 0.67692669 0.72039304 0.34079803 0.67918674 0.38581817 0.54947535 0.68087466 0.87644516 0.13129881 0.66758681 0.56463173 0.43003114 0.78331244 0.66581451 0.57107407 0.72780878 0.51355320 position of ions in cartesian coordinates (Angst): 6.50324568 7.78346280 0.68252619 6.50736911 9.75546508 4.81780418 0.75516808 7.77936097 2.08856715 0.75681036 9.70713003 3.44319398 6.56951517 13.71848935 4.73118673 0.78894726 13.61020719 3.32376087 6.49591155 11.61546831 0.71638905 6.47553307 5.81153575 4.79032609 0.76033462 11.60932494 2.08406340 0.72734513 5.79278296 3.40334017 2.55948689 16.65749786 5.65276413 6.50562392 7.79611552 6.11984483 6.50775717 9.72389015 10.17725938 0.75668055 7.81350727 7.52091539 0.76464695 9.79514110 8.80529477 6.51141814 13.60146078 10.28946122 0.75991499 13.68852567 8.94075619 6.51806213 11.75292171 6.08786494 6.47584603 5.79188489 10.21470406 0.76381612 11.77068702 7.48948322 0.72917132 5.81705281 8.83265040 2.67138601 7.78338151 0.68356473 2.67719663 9.74388518 4.81020347 4.58779720 7.78608888 2.08795810 4.59501875 9.71486895 3.44405262 2.70188775 13.65471292 4.69419146 4.64685710 13.66174676 3.35948168 2.69519450 11.61182311 0.73096668 2.64345179 5.80489674 4.78851204 4.60357246 11.64215402 2.12737549 4.55982658 5.79804169 3.40367602 2.66989194 7.78889021 6.11942911 2.68194139 9.72536920 10.18171360 4.58767658 7.80218748 7.51347344 4.59431651 9.77685002 8.80199244 2.68737683 13.59554661 10.30588205 4.58608526 13.67937709 8.92234542 2.68511146 11.72915281 6.09818006 2.64429458 5.79183753 10.21595999 4.60257595 11.76160454 7.49276799 4.55960259 5.81098693 8.83198554 4.63195152 16.71521906 8.04590824 2.68358030 15.00407335 5.65525659 0.86029999 14.93246048 2.28693073 2.55982491 4.50546235 5.86261217 0.64220303 4.48426102 2.34026219 2.77736362 14.91770721 0.50142149 0.95260364 15.18073829 8.27465517 2.55901515 4.48667942 0.44555249 0.64479691 4.53198951 7.74185938 6.56038566 15.03757384 5.73298824 4.71234610 14.94783906 2.27959976 6.39026369 4.51399981 5.86653688 4.47635143 4.49038465 2.33928684 6.60943134 14.93257344 0.47486272 4.53549409 15.08077426 8.04590033 6.39151308 4.48710490 0.44467445 4.47492081 4.52328059 7.74437189 0.09532222 15.03563866 1.63279773 7.15066414 4.43015286 6.51840197 1.40095514 4.39453486 1.68903747 2.01000354 15.03445466 1.15196476 0.38863335 15.87151824 7.79557469 7.14972564 4.39790451 1.09687268 1.40679765 4.44028714 7.09292175 7.25376210 15.73267976 5.69815859 3.93710460 15.04762099 1.63281908 3.31901735 4.42030072 6.51530653 5.23456813 4.40001367 1.68730459 5.84522831 15.03529524 1.13639736 3.31798866 4.39799366 1.09677666 5.23626014 4.43623318 7.09390014 3.37657443 18.98867783 7.04679643 3.58832405 17.38822256 6.82444164 6.15317458 17.14398074 7.80708668 2.61156938 17.20121921 4.18121182 4.21068455 17.24396781 9.49826407 1.00615591 16.90743707 6.11906086 3.29537163 19.83832752 7.21560496 4.37619771 18.43263072 5.56550955 -------------------------------------------------------------------------------------------------------- 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 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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 2349 Maximum index for augmentation-charges 4208 (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) : 0.2095037E+04 (-0.1161222E+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 = 23106.00121790 -Hartree energ DENC = -37282.03657252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06929041 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00265819 eigenvalues EBANDS = -539.08152299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.03710749 eV energy without entropy = 2095.03976568 energy(sigma->0) = 2095.03799356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2234481E+04 (-0.2142591E+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 = 23106.00121790 -Hartree energ DENC = -37282.03657252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06929041 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00393558 eigenvalues EBANDS = -2773.56874855 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.44352430 eV energy without entropy = -139.44745988 energy(sigma->0) = -139.44483616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3232550E+03 (-0.3181820E+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 = 23106.00121790 -Hartree energ DENC = -37282.03657252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06929041 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03140797 eigenvalues EBANDS = -3096.78843608 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.69855538 eV energy without entropy = -462.66714741 energy(sigma->0) = -462.68808606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1295886E+02 (-0.1290945E+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 = 23106.00121790 -Hartree energ DENC = -37282.03657252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06929041 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03128622 eigenvalues EBANDS = -3109.74741698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.65741452 eV energy without entropy = -475.62612830 energy(sigma->0) = -475.64698578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4633097E+00 (-0.4630093E+00) number of electron 325.9999672 magnetization augmentation part 12.2674470 magnetization Broyden mixing: rms(total) = 0.42960E+01 rms(broyden)= 0.42927E+01 rms(prec ) = 0.44955E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37282.03657252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.06929041 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03135351 eigenvalues EBANDS = -3110.21065938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.12072422 eV energy without entropy = -476.08937071 energy(sigma->0) = -476.11027305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.2665153E+02 (-0.1515141E+02) number of electron 325.9999758 magnetization augmentation part 8.7001117 magnetization Broyden mixing: rms(total) = 0.33456E+01 rms(broyden)= 0.33435E+01 rms(prec ) = 0.35811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6854 0.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37688.42462964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72615546 PAW double counting = 19900.37227871 -19231.66065144 entropy T*S EENTRO = -0.00298271 eigenvalues EBANDS = -2697.36245918 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.46919669 eV energy without entropy = -449.46621398 energy(sigma->0) = -449.46820245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.3255134E+00 (-0.1124720E+02) number of electron 325.9999707 magnetization augmentation part 9.4426782 magnetization Broyden mixing: rms(total) = 0.18998E+01 rms(broyden)= 0.18976E+01 rms(prec ) = 0.20312E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8341 1.1967 0.4716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37710.58266805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.34744985 PAW double counting = 24698.07857577 -24028.31112664 entropy T*S EENTRO = -0.01043961 eigenvalues EBANDS = -2677.19959349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.79471006 eV energy without entropy = -449.78427046 energy(sigma->0) = -449.79123020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4373336E+01 (-0.1103453E+01) number of electron 325.9999723 magnetization augmentation part 9.1730807 magnetization Broyden mixing: rms(total) = 0.11106E+01 rms(broyden)= 0.11081E+01 rms(prec ) = 0.11577E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9203 1.3148 0.9882 0.4578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37757.54118449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.63868509 PAW double counting = 29815.56071168 -29146.29391181 entropy T*S EENTRO = 0.00413679 eigenvalues EBANDS = -2629.67290337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42137400 eV energy without entropy = -445.42551079 energy(sigma->0) = -445.42275293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.6746192E+00 (-0.1480495E+01) number of electron 325.9999730 magnetization augmentation part 9.1145799 magnetization Broyden mixing: rms(total) = 0.65582E+00 rms(broyden)= 0.65465E+00 rms(prec ) = 0.68156E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9393 1.7157 0.9430 0.4826 0.6157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37777.09877649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.95109558 PAW double counting = 32483.14660970 -31814.31900375 entropy T*S EENTRO = -0.02555261 eigenvalues EBANDS = -2611.28421931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.74675478 eV energy without entropy = -444.72120217 energy(sigma->0) = -444.73823725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3452975E+00 (-0.1757789E+00) number of electron 325.9999729 magnetization augmentation part 9.2117921 magnetization Broyden mixing: rms(total) = 0.36226E+00 rms(broyden)= 0.36216E+00 rms(prec ) = 0.37498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0994 2.1485 1.1230 1.1230 0.6475 0.4548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37790.81318949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.67849377 PAW double counting = 34205.72112221 -33536.58811528 entropy T*S EENTRO = -0.02399357 eigenvalues EBANDS = -2599.25886707 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40145731 eV energy without entropy = -444.37746375 energy(sigma->0) = -444.39345946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5374920E-01 (-0.1654798E+00) number of electron 325.9999724 magnetization augmentation part 9.2368674 magnetization Broyden mixing: rms(total) = 0.25021E+00 rms(broyden)= 0.24923E+00 rms(prec ) = 0.26642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0421 2.0375 1.2627 0.4542 0.9126 0.7927 0.7927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37810.35195630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38334969 PAW double counting = 35104.78869443 -34435.49235732 entropy T*S EENTRO = -0.01818188 eigenvalues EBANDS = -2581.64784725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45520652 eV energy without entropy = -444.43702464 energy(sigma->0) = -444.44914589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1004860E+00 (-0.2908112E-01) number of electron 325.9999726 magnetization augmentation part 9.2036558 magnetization Broyden mixing: rms(total) = 0.89832E-01 rms(broyden)= 0.89669E-01 rms(prec ) = 0.95608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 2.1873 2.1873 0.4545 0.8973 0.8973 0.8138 0.8138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37808.33311615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44150342 PAW double counting = 34959.15572664 -34289.85014036 entropy T*S EENTRO = -0.01890899 eigenvalues EBANDS = -2583.63287716 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35472050 eV energy without entropy = -444.33581151 energy(sigma->0) = -444.34841751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3249286E-02 (-0.1174826E-01) number of electron 325.9999727 magnetization augmentation part 9.1900059 magnetization Broyden mixing: rms(total) = 0.50610E-01 rms(broyden)= 0.50118E-01 rms(prec ) = 0.54766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 2.3955 2.3955 0.4549 0.8692 0.8692 0.8649 0.8649 0.7591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37808.95978214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66209965 PAW double counting = 34847.62088554 -34178.20753200 entropy T*S EENTRO = -0.02220490 eigenvalues EBANDS = -2583.33452805 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35796979 eV energy without entropy = -444.33576489 energy(sigma->0) = -444.35056816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1536721E-02 (-0.2741545E-02) number of electron 325.9999727 magnetization augmentation part 9.2057020 magnetization Broyden mixing: rms(total) = 0.27176E-01 rms(broyden)= 0.27016E-01 rms(prec ) = 0.32085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 2.4135 2.4135 0.4551 0.9135 0.9135 0.8239 0.8239 0.8245 0.8245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37809.39529148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71620216 PAW double counting = 34745.70827164 -34076.27353634 entropy T*S EENTRO = -0.01905652 eigenvalues EBANDS = -2582.97918807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35950651 eV energy without entropy = -444.34044999 energy(sigma->0) = -444.35315434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1001900E-02 (-0.9832202E-03) number of electron 325.9999727 magnetization augmentation part 9.1953281 magnetization Broyden mixing: rms(total) = 0.25424E-01 rms(broyden)= 0.25280E-01 rms(prec ) = 0.28611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 2.4958 2.4958 1.1117 1.1117 1.0832 0.4552 0.7425 0.7425 0.7835 0.7835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37809.27537785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.76405878 PAW double counting = 34737.24777163 -34067.80912919 entropy T*S EENTRO = -0.02203464 eigenvalues EBANDS = -2583.14888924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36050841 eV energy without entropy = -444.33847377 energy(sigma->0) = -444.35316353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.2082860E-02 (-0.1036075E-02) number of electron 325.9999727 magnetization augmentation part 9.2076822 magnetization Broyden mixing: rms(total) = 0.24290E-01 rms(broyden)= 0.24126E-01 rms(prec ) = 0.27676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2002 2.7981 2.3476 1.8637 0.8451 0.8451 0.9701 0.9701 0.7941 0.7941 0.4556 0.5186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37809.52795450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.79422377 PAW double counting = 34705.68112443 -34036.22995496 entropy T*S EENTRO = -0.01924688 eigenvalues EBANDS = -2582.94387524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36259127 eV energy without entropy = -444.34334439 energy(sigma->0) = -444.35617565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1302266E-02 (-0.1846692E-03) number of electron 325.9999727 magnetization augmentation part 9.2045211 magnetization Broyden mixing: rms(total) = 0.12434E-01 rms(broyden)= 0.12417E-01 rms(prec ) = 0.14513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 2.8702 2.2215 2.2215 0.9794 0.9794 0.9491 0.9491 0.8929 0.8929 0.4555 0.7439 0.5523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37809.21805707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81606040 PAW double counting = 34694.62015670 -34025.17366241 entropy T*S EENTRO = -0.02015637 eigenvalues EBANDS = -2583.27132690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36389354 eV energy without entropy = -444.34373717 energy(sigma->0) = -444.35717475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1741169E-02 (-0.2035565E-03) number of electron 325.9999727 magnetization augmentation part 9.2005059 magnetization Broyden mixing: rms(total) = 0.79879E-02 rms(broyden)= 0.78805E-02 rms(prec ) = 0.92869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2526 3.0392 2.2255 2.2255 1.3271 1.3271 0.9291 0.9291 0.8456 0.8456 0.4554 0.7742 0.7742 0.5867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37808.76554001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82023316 PAW double counting = 34700.92951995 -34031.49448932 entropy T*S EENTRO = -0.02128500 eigenvalues EBANDS = -2583.71716560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36563471 eV energy without entropy = -444.34434970 energy(sigma->0) = -444.35853971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1954369E-02 (-0.7360623E-04) number of electron 325.9999727 magnetization augmentation part 9.2024312 magnetization Broyden mixing: rms(total) = 0.37147E-02 rms(broyden)= 0.37118E-02 rms(prec ) = 0.46146E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 3.3312 2.4259 2.4259 1.2659 1.2659 0.9154 0.9154 0.9099 0.9099 0.4554 0.8829 0.8829 0.7372 0.5819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37808.32061909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81662336 PAW double counting = 34695.46087881 -34026.02510079 entropy T*S EENTRO = -0.02085257 eigenvalues EBANDS = -2584.16161089 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36758907 eV energy without entropy = -444.34673651 energy(sigma->0) = -444.36063822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1147227E-02 (-0.2547598E-04) number of electron 325.9999727 magnetization augmentation part 9.2024398 magnetization Broyden mixing: rms(total) = 0.22816E-02 rms(broyden)= 0.22804E-02 rms(prec ) = 0.28558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 4.2695 2.6124 2.3407 1.8319 1.1229 1.1229 0.8731 0.8731 0.9583 0.9583 0.4554 0.8174 0.8174 0.7438 0.5848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.98398452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81801267 PAW double counting = 34698.86667642 -34029.42894338 entropy T*S EENTRO = -0.02087628 eigenvalues EBANDS = -2584.50271330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36873630 eV energy without entropy = -444.34786002 energy(sigma->0) = -444.36177754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.8939723E-03 (-0.1510335E-04) number of electron 325.9999727 magnetization augmentation part 9.2021752 magnetization Broyden mixing: rms(total) = 0.20350E-02 rms(broyden)= 0.20332E-02 rms(prec ) = 0.22751E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 5.4779 2.6967 2.1726 2.1726 1.2031 1.2031 0.9000 0.9000 1.0297 1.0297 0.4554 0.8144 0.8144 0.7691 0.7691 0.5857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.60958802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81423843 PAW double counting = 34701.24167135 -34031.80268971 entropy T*S EENTRO = -0.02094367 eigenvalues EBANDS = -2584.87541076 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36963027 eV energy without entropy = -444.34868661 energy(sigma->0) = -444.36264905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.3044765E-03 (-0.5549034E-05) number of electron 325.9999727 magnetization augmentation part 9.2021525 magnetization Broyden mixing: rms(total) = 0.11880E-02 rms(broyden)= 0.11873E-02 rms(prec ) = 0.13310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4792 6.2009 2.8811 2.1602 2.1602 1.3495 1.3495 1.0384 1.0384 0.9015 0.9015 0.4554 0.8826 0.8826 0.8023 0.8023 0.7553 0.5842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.42442338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81235298 PAW double counting = 34701.10003382 -34031.66105457 entropy T*S EENTRO = -0.02096750 eigenvalues EBANDS = -2585.05896820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36993475 eV energy without entropy = -444.34896725 energy(sigma->0) = -444.36294558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1424 total energy-change (2. order) :-0.1488942E-03 (-0.2111412E-05) number of electron 325.9999727 magnetization augmentation part 9.2026320 magnetization Broyden mixing: rms(total) = 0.10064E-02 rms(broyden)= 0.10031E-02 rms(prec ) = 0.11574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 6.6230 2.9269 2.1008 2.1008 1.8213 1.0727 1.0727 1.1926 1.1926 0.9040 0.9040 0.4554 0.8430 0.8430 0.8194 0.8194 0.7467 0.5853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.31329541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81047365 PAW double counting = 34701.47656910 -34032.03687374 entropy T*S EENTRO = -0.02090472 eigenvalues EBANDS = -2585.16914463 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37008364 eV energy without entropy = -444.34917893 energy(sigma->0) = -444.36311541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1360 total energy-change (2. order) :-0.9632334E-04 (-0.1596292E-05) number of electron 325.9999727 magnetization augmentation part 9.2023844 magnetization Broyden mixing: rms(total) = 0.46046E-03 rms(broyden)= 0.45744E-03 rms(prec ) = 0.52811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 7.1621 2.9208 2.4730 2.4730 1.6818 1.2637 1.2637 1.0538 1.0538 0.8951 0.8951 0.4554 0.8320 0.8320 0.9171 0.9171 0.8977 0.7571 0.5852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.24795689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81132433 PAW double counting = 34702.42967466 -34032.98947411 entropy T*S EENTRO = -0.02098367 eigenvalues EBANDS = -2585.23585639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37017997 eV energy without entropy = -444.34919630 energy(sigma->0) = -444.36318541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.5759477E-04 (-0.6671851E-06) number of electron 325.9999727 magnetization augmentation part 9.2023755 magnetization Broyden mixing: rms(total) = 0.55334E-03 rms(broyden)= 0.55305E-03 rms(prec ) = 0.59289E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 7.4658 3.3663 2.6603 2.3312 1.4758 1.4758 1.5284 1.0508 1.0508 0.9013 0.9013 1.1614 0.4554 0.8454 0.8454 0.5853 0.9355 0.8669 0.8669 0.7516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.18783063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81129194 PAW double counting = 34701.76332856 -34032.32278849 entropy T*S EENTRO = -0.02095472 eigenvalues EBANDS = -2585.29637632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37023756 eV energy without entropy = -444.34928284 energy(sigma->0) = -444.36325265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2828197E-04 (-0.2326334E-06) number of electron 325.9999727 magnetization augmentation part 9.2023197 magnetization Broyden mixing: rms(total) = 0.26702E-03 rms(broyden)= 0.26646E-03 rms(prec ) = 0.28938E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5860 7.7044 3.4867 2.7249 2.1963 2.1963 1.3592 1.3592 1.1037 1.1037 1.0888 1.0888 0.9040 0.9040 0.4554 0.8349 0.8349 0.8705 0.8705 0.8841 0.7512 0.5853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.13239281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81084436 PAW double counting = 34701.85715317 -34032.41690325 entropy T*S EENTRO = -0.02096498 eigenvalues EBANDS = -2585.35109444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37026584 eV energy without entropy = -444.34930087 energy(sigma->0) = -444.36327752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1000545E-04 (-0.2764547E-06) number of electron 325.9999727 magnetization augmentation part 9.2022551 magnetization Broyden mixing: rms(total) = 0.17421E-03 rms(broyden)= 0.17375E-03 rms(prec ) = 0.19291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5811 7.7101 3.8166 2.7969 2.3315 1.7795 1.4805 1.3572 1.3572 1.0811 1.0811 1.1220 1.1220 0.9001 0.9001 0.4554 0.8337 0.8337 0.5853 0.8335 0.8335 0.7593 0.8131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.10861896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81073331 PAW double counting = 34701.75981198 -34032.31998333 entropy T*S EENTRO = -0.02096972 eigenvalues EBANDS = -2585.37434123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37027585 eV energy without entropy = -444.34930613 energy(sigma->0) = -444.36328594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.5370424E-05 (-0.5723824E-07) number of electron 325.9999727 magnetization augmentation part 9.2022551 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23106.00121790 -Hartree energ DENC = -37807.08634410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81034603 PAW double counting = 34701.49234505 -34032.05226450 entropy T*S EENTRO = -0.02097077 eigenvalues EBANDS = -2585.39648502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37028122 eV energy without entropy = -444.34931045 energy(sigma->0) = -444.36329096 -------------------------------------------------------------------------------------------------------- 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 -89.5910 2 -89.6284 3 -89.5912 4 -89.6100 5 -89.7937 6 -89.7674 7 -89.4714 8 -89.9395 9 -89.4821 10 -89.9324 11 -91.0914 12 -89.5654 13 -89.6135 14 -89.5752 15 -89.6632 16 -89.7162 17 -89.7405 18 -89.5819 19 -89.9259 20 -89.5857 21 -89.9343 22 -89.5887 23 -89.6429 24 -89.5913 25 -89.5943 26 -89.9031 27 -89.7772 28 -89.4446 29 -89.9413 30 -89.4685 31 -89.9343 32 -89.5688 33 -89.6146 34 -89.5733 35 -89.6594 36 -89.6837 37 -89.9260 38 -89.6158 39 -89.9250 40 -89.6364 41 -89.9376 42 -91.0000 43 -76.6674 44 -76.6408 45 -76.7327 46 -76.7371 47 -76.5262 48 -76.2667 49 -76.7355 50 -76.7344 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13.61021 3.32376 0.012580 -0.066848 0.081166 6.49591 11.61547 0.71639 0.012262 -0.018341 -0.008163 6.47553 5.81154 4.79033 0.006342 0.008554 0.002404 0.76033 11.60932 2.08406 -0.000987 0.014831 -0.018021 0.72735 5.79278 3.40334 0.002139 0.006378 -0.001864 2.55949 16.65750 5.65276 -0.281247 -0.837263 0.894105 6.50562 7.79612 6.11984 0.003764 -0.004953 0.007515 6.50776 9.72389 10.17726 0.001639 0.003307 -0.005939 0.75668 7.81351 7.52092 0.003065 -0.016026 -0.002183 0.76465 9.79514 8.80529 -0.005651 -0.030677 0.027369 6.51142 13.60146 10.28946 -0.020751 -0.032972 -0.093669 0.75991 13.68853 8.94076 0.042296 0.236690 -0.119196 6.51806 11.75292 6.08786 -0.007547 0.000312 -0.014229 6.47585 5.79188 10.21470 0.004530 0.007147 -0.002707 0.76382 11.77069 7.48948 -0.017463 0.101964 0.088484 0.72917 5.81705 8.83265 0.003228 0.004171 -0.003783 2.67139 7.78338 0.68356 0.003430 -0.002017 0.001579 2.67720 9.74389 4.81020 0.002747 0.023772 -0.003376 4.58780 7.78609 2.08796 0.001206 0.001529 0.003294 4.59502 9.71487 3.44405 0.005640 -0.024789 0.026635 2.70189 13.65471 4.69419 0.075070 -0.072092 -0.091453 4.64686 13.66175 3.35948 -0.010542 -0.099994 0.051959 2.69519 11.61182 0.73097 -0.000915 0.020584 -0.012342 2.64345 5.80490 4.78851 0.002084 0.014392 0.007203 4.60357 11.64215 2.12738 0.011541 -0.047409 -0.066140 4.55983 5.79804 3.40368 0.003406 0.014228 -0.003551 2.66989 7.78889 6.11943 0.001686 -0.002575 -0.001211 2.68194 9.72537 10.18171 -0.003016 0.009280 0.004948 4.58768 7.80219 7.51347 0.001311 -0.001409 -0.001327 4.59432 9.77685 8.80199 0.001692 0.010831 0.003248 2.68738 13.59555 10.30588 -0.105514 -0.090185 -0.056712 4.58609 13.67938 8.92235 -0.064929 -0.211415 0.117386 2.68511 11.72915 6.09818 -0.014560 0.055760 -0.005403 2.64429 5.79184 10.21596 0.002135 0.009362 0.002133 4.60258 11.76160 7.49277 0.005186 0.027068 0.049441 4.55960 5.81099 8.83199 0.003569 0.004677 -0.004546 4.63195 16.71522 8.04591 -0.061787 -0.084044 -0.253219 2.68358 15.00407 5.65526 0.030519 0.937370 -0.059562 0.86030 14.93246 2.28693 -0.031956 0.097731 -0.052856 2.55982 4.50546 5.86261 -0.003978 -0.010372 -0.006023 0.64220 4.48426 2.34026 -0.007393 -0.013640 0.004818 2.77736 14.91771 0.50142 0.002110 0.070895 0.094171 0.95260 15.18074 8.27466 -0.454338 1.120100 -0.729530 2.55902 4.48668 0.44555 -0.005558 -0.015549 -0.004604 0.64480 4.53199 7.74186 -0.005155 -0.018827 0.002426 6.56039 15.03757 5.73299 0.056159 0.165210 0.050940 4.71235 14.94784 2.27960 -0.059858 0.097314 -0.023839 6.39026 4.51400 5.86654 -0.005528 -0.011991 -0.005590 4.47635 4.49038 2.33929 -0.006162 -0.010319 0.006220 6.60943 14.93257 0.47486 -0.111775 0.086662 0.154377 4.53549 15.08077 8.04590 0.046903 0.552723 -0.043220 6.39151 4.48710 0.44467 -0.007329 -0.012752 -0.005450 4.47492 4.52328 7.74437 -0.005660 -0.016514 0.004482 0.09532 15.03564 1.63280 0.019144 -0.029520 0.013811 7.15066 4.43015 6.51840 0.008015 0.008428 0.003851 1.40096 4.39453 1.68904 0.007943 0.007166 -0.006217 2.01000 15.03445 1.15196 0.053644 -0.028941 -0.067190 0.38863 15.87152 7.79557 0.614088 -1.408802 0.927146 7.14973 4.39790 1.09687 0.007564 0.005787 0.003297 1.40680 4.44029 7.09292 0.005648 0.006118 -0.004642 7.25376 15.73268 5.69816 -0.159468 -0.112612 -0.126746 3.93710 15.04762 1.63282 0.028639 -0.044034 0.057084 3.31902 4.42030 6.51531 0.009090 0.010005 0.001937 5.23457 4.40001 1.68730 0.006949 0.009145 -0.003287 5.84523 15.03530 1.13640 0.084672 0.001330 -0.076654 3.31799 4.39799 1.09678 0.005407 0.007898 0.004375 5.23626 4.43623 7.09390 0.007817 0.004998 -0.005062 3.37657 18.98868 7.04680 0.384092 -5.246623 -1.016810 3.58832 17.38822 6.82444 0.312065 -0.589489 -0.780027 6.15317 17.14398 7.80709 -0.101700 0.019577 0.054855 2.61157 17.20122 4.18121 -0.039625 0.042451 -0.524185 4.21068 17.24397 9.49826 0.083629 -0.062024 -0.411204 1.00616 16.90744 6.11906 0.337560 0.087911 -0.206010 3.29537 19.83833 7.21560 -0.927767 6.626689 1.733769 4.37620 18.43263 5.56551 0.272088 -1.130042 0.502891 ----------------------------------------------------------------------------------- total drift: 0.058724 -0.007338 0.054233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3702812202 eV energy without entropy= -444.3493104489 energy(sigma->0) = -444.36329096 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.924 0.164 1.792 6 0.709 0.932 0.153 1.793 7 0.725 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.623 0.929 0.463 2.015 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.924 0.057 1.706 15 0.723 0.921 0.060 1.705 16 0.710 0.931 0.153 1.794 17 0.704 0.916 0.170 1.790 18 0.725 0.922 0.056 1.703 19 0.706 0.918 0.149 1.773 20 0.726 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.918 0.164 1.787 27 0.709 0.924 0.152 1.785 28 0.725 0.941 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.723 31 0.706 0.916 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.929 0.062 1.714 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.929 0.152 1.791 37 0.705 0.916 0.163 1.784 38 0.724 0.923 0.056 1.704 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.056 1.698 41 0.706 0.916 0.148 1.770 42 0.621 0.934 0.471 2.025 43 1.239 2.957 0.005 4.201 44 1.247 2.937 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.235 2.943 0.008 4.186 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.943 0.010 4.196 52 1.246 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.237 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 0.136 0.006 0.000 0.142 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.135 0.005 0.000 0.140 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.135 0.006 0.000 0.141 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 0.170 0.012 0.001 0.183 74 1.007 2.038 0.008 3.054 75 1.473 3.751 0.005 5.230 76 1.476 3.753 0.006 5.236 77 1.475 3.742 0.006 5.223 78 1.472 3.751 0.005 5.227 79 1.470 3.808 0.011 5.288 80 1.500 3.585 0.002 5.087 -------------------------------------------------- tot 61.82 110.38 4.99 177.19 total amount of memory used by VASP MPI-rank0 810210. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9195. 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): 784.240 User time (sec): 782.536 System time (sec): 1.704 Elapsed time (sec): 784.338 Maximum memory used (kb): 1600588. Average memory used (kb): N/A Minor page faults: 168969 Major page faults: 0 Voluntary context switches: 8530