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 16:04:07 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 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.35 2 2.35 23 2.35 3 2.36 5 0.856 0.541 0.436- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.35 9 2.36 7 0.849 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.37 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 2.35 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.325 0.656 0.520- 76 1.58 43 1.59 78 1.60 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.308 0.694- 12 2.37 32 2.37 15 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.849 0.537 0.948- 55 1.69 17 2.35 37 2.36 7 2.37 17 0.100 0.542 0.824- 48 1.68 36 2.34 16 2.35 20 2.40 18 0.850 0.464 0.563- 20 2.37 40 2.37 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40 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 2.37 3 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38 24 0.599 0.307 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.383 0.319- 2 2.35 30 2.35 23 2.35 24 2.36 26 0.354 0.539 0.432- 43 1.67 27 2.34 6 2.35 38 2.38 27 0.606 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.194- 25 2.35 7 2.35 28 2.35 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 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.348 0.537 0.951- 47 1.69 17 2.34 37 2.35 28 2.35 37 0.596 0.540 0.824- 56 1.68 36 2.35 16 2.36 40 2.39 38 0.350 0.464 0.564- 40 2.37 20 2.37 26 2.38 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.608 0.659 0.738- 77 1.59 75 1.59 56 1.60 74 1.80 43 0.355 0.594 0.519- 11 1.59 26 1.67 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.137 0.601 0.761- 63 0.98 17 1.68 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 0.853 0.594 0.529- 66 0.98 5 1.68 52 0.614 0.591 0.212- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.743- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.593 0.106- 47 1.01 63 0.041 0.622 0.726- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.944 0.621 0.522- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.432 0.753 0.656- 79 0.94 74 0.482 0.687 0.615- 80 1.44 11 1.77 42 1.80 75 0.804 0.678 0.720- 42 1.59 76 0.342 0.678 0.384- 11 1.58 77 0.549 0.682 0.869- 42 1.59 78 0.130 0.670 0.563- 11 1.60 79 0.420 0.789 0.677- 73 0.94 80 0.584 0.718 0.529- 74 1.44 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) 0.848588580 0.307322990 0.063384700 0.849151310 0.385153030 0.443971390 0.098560840 0.307137360 0.192410010 0.098633020 0.383323550 0.318195730 0.855768400 0.540899260 0.436051240 0.103219920 0.537442810 0.307772960 0.848555000 0.458618720 0.066043430 0.845129790 0.229490810 0.441989130 0.099496600 0.458486410 0.191593160 0.094953860 0.228727320 0.314086310 0.325372590 0.656016030 0.520004640 0.849017730 0.307798150 0.565114530 0.849217230 0.383873910 0.938571280 0.098826300 0.308386480 0.693536600 0.099651430 0.386596030 0.813436190 0.849358380 0.537498570 0.947926270 0.100473000 0.541779990 0.824286140 0.850411450 0.464001720 0.562610350 0.845127960 0.228702660 0.942483450 0.099089680 0.465621040 0.692077740 0.095215170 0.229623740 0.815093380 0.348712020 0.307317240 0.063439960 0.349201030 0.385044840 0.443352380 0.598675430 0.307394390 0.192485820 0.599680810 0.383394580 0.318631140 0.354442910 0.539066500 0.432269940 0.606489250 0.538792520 0.309718810 0.351246350 0.458547110 0.067595610 0.345019780 0.229280410 0.441806020 0.600762600 0.459215890 0.194306840 0.595122090 0.228979530 0.314120000 0.348499740 0.307619160 0.564951750 0.349866480 0.384031560 0.939168760 0.598736140 0.308075420 0.692952090 0.599424310 0.386081430 0.812893570 0.347698040 0.536660800 0.950517990 0.596203880 0.539802410 0.824063060 0.349735890 0.463747050 0.563801870 0.345139410 0.228695270 0.942632040 0.600537370 0.464571870 0.691303950 0.595064030 0.229429760 0.815007730 0.607683130 0.659440490 0.738491610 0.355400870 0.593730020 0.519090610 0.111828050 0.589990830 0.211637080 0.334104200 0.177870050 0.540942630 0.083801290 0.176954020 0.215979280 0.363488010 0.589071490 0.046310210 0.136826280 0.601148470 0.760595140 0.333930150 0.177041890 0.041055050 0.084138470 0.178779750 0.714420150 0.853443050 0.593881480 0.529210910 0.613780370 0.590630530 0.212082420 0.833927450 0.178152720 0.541303280 0.584136960 0.177225460 0.215943680 0.861825460 0.589846910 0.044190100 0.591193220 0.596399530 0.742529840 0.834046250 0.177080220 0.040970160 0.583978630 0.178470720 0.714646960 0.012283430 0.593360350 0.150789880 0.933211390 0.174982120 0.601501440 0.182865710 0.173566370 0.155819360 0.262845440 0.593459500 0.105616260 0.041372030 0.622234180 0.726179070 0.933048530 0.173682670 0.101196630 0.183620450 0.175338230 0.654463540 0.943792710 0.620997300 0.521590990 0.513473690 0.593689880 0.151521050 0.433266430 0.174621300 0.601186850 0.683113630 0.173795620 0.155719100 0.762444790 0.593797530 0.104878980 0.432987050 0.173701420 0.101237030 0.683389740 0.175179290 0.654565820 0.431635800 0.752767400 0.656134270 0.481687280 0.687449190 0.614635290 0.804191750 0.677738390 0.719702770 0.342246840 0.678030850 0.384325400 0.548568510 0.681610600 0.868969270 0.130280760 0.669627290 0.563007430 0.420071380 0.788516900 0.676821310 0.584037670 0.718325060 0.529332490 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) 0.84858858 0.30732299 0.06338470 0.84915131 0.38515303 0.44397139 0.09856084 0.30713736 0.19241001 0.09863302 0.38332355 0.31819573 0.85576840 0.54089926 0.43605124 0.10321992 0.53744281 0.30777296 0.84855500 0.45861872 0.06604343 0.84512979 0.22949081 0.44198913 0.09949660 0.45848641 0.19159316 0.09495386 0.22872732 0.31408631 0.32537259 0.65601603 0.52000464 0.84901773 0.30779815 0.56511453 0.84921723 0.38387391 0.93857128 0.09882630 0.30838648 0.69353660 0.09965143 0.38659603 0.81343619 0.84935838 0.53749857 0.94792627 0.10047300 0.54177999 0.82428614 0.85041145 0.46400172 0.56261035 0.84512796 0.22870266 0.94248345 0.09908968 0.46562104 0.69207774 0.09521517 0.22962374 0.81509338 0.34871202 0.30731724 0.06343996 0.34920103 0.38504484 0.44335238 0.59867543 0.30739439 0.19248582 0.59968081 0.38339458 0.31863114 0.35444291 0.53906650 0.43226994 0.60648925 0.53879252 0.30971881 0.35124635 0.45854711 0.06759561 0.34501978 0.22928041 0.44180602 0.60076260 0.45921589 0.19430684 0.59512209 0.22897953 0.31412000 0.34849974 0.30761916 0.56495175 0.34986648 0.38403156 0.93916876 0.59873614 0.30807542 0.69295209 0.59942431 0.38608143 0.81289357 0.34769804 0.53666080 0.95051799 0.59620388 0.53980241 0.82406306 0.34973589 0.46374705 0.56380187 0.34513941 0.22869527 0.94263204 0.60053737 0.46457187 0.69130395 0.59506403 0.22942976 0.81500773 0.60768313 0.65944049 0.73849161 0.35540087 0.59373002 0.51909061 0.11182805 0.58999083 0.21163708 0.33410420 0.17787005 0.54094263 0.08380129 0.17695402 0.21597928 0.36348801 0.58907149 0.04631021 0.13682628 0.60114847 0.76059514 0.33393015 0.17704189 0.04105505 0.08413847 0.17877975 0.71442015 0.85344305 0.59388148 0.52921091 0.61378037 0.59063053 0.21208242 0.83392745 0.17815272 0.54130328 0.58413696 0.17722546 0.21594368 0.86182546 0.58984691 0.04419010 0.59119322 0.59639953 0.74252984 0.83404625 0.17708022 0.04097016 0.58397863 0.17847072 0.71464696 0.01228343 0.59336035 0.15078988 0.93321139 0.17498212 0.60150144 0.18286571 0.17356637 0.15581936 0.26284544 0.59345950 0.10561626 0.04137203 0.62223418 0.72617907 0.93304853 0.17368267 0.10119663 0.18362045 0.17533823 0.65446354 0.94379271 0.62099730 0.52159099 0.51347369 0.59368988 0.15152105 0.43326643 0.17462130 0.60118685 0.68311363 0.17379562 0.15571910 0.76244479 0.59379753 0.10487898 0.43298705 0.17370142 0.10123703 0.68338974 0.17517929 0.65456582 0.43163580 0.75276740 0.65613427 0.48168728 0.68744919 0.61463529 0.80419175 0.67773839 0.71970277 0.34224684 0.67803085 0.38432540 0.54856851 0.68161060 0.86896927 0.13028076 0.66962729 0.56300743 0.42007138 0.78851690 0.67682131 0.58403767 0.71832506 0.52933249 position of ions in cartesian coordinates (Angst): 6.50281915 7.78332351 0.68691647 6.50713140 9.75446267 4.81143339 0.75528157 7.77862221 2.08519730 0.75583470 9.70812889 3.44836986 6.55783883 13.69892284 4.72560066 0.79098457 13.61138409 3.33541559 6.50256182 11.61506943 0.71572982 6.47631409 5.81213015 4.78995112 0.76245240 11.61171852 2.07634489 0.72764092 5.79279385 3.40383500 2.49336269 16.61439318 5.63542548 6.50610777 7.79535751 6.12429309 6.50763656 9.72206742 10.17154099 0.75731582 7.81025767 7.51603645 0.76363887 9.79100837 8.81541948 6.50871820 13.61279628 10.27292345 0.76993465 13.72122838 8.93300321 6.51678798 11.75140036 6.09715464 6.47630007 5.79216931 10.21393819 0.75933413 11.79241158 7.50022641 0.72964337 5.81549676 8.83337888 2.67221508 7.78317788 0.68751534 2.67596241 9.75172263 4.80472501 4.58770969 7.78513180 2.08601888 4.59541402 9.70992781 3.45308851 2.71613146 13.65250599 4.68462173 4.64758777 13.64556712 3.35650327 2.69163590 11.61325582 0.73255120 2.64392108 5.80680152 4.78796671 4.60370388 11.63019347 2.10575374 4.56048009 5.79918137 3.40420011 2.67058836 7.79082437 6.12252900 2.68106182 9.72606009 10.17801604 4.58817491 7.80237970 7.50970197 4.59344843 9.77797551 8.80953897 2.66444485 13.59157875 10.30101059 4.56876995 13.67114380 8.93058564 2.68006110 11.74495054 6.11006745 2.64483781 5.79198215 10.21554850 4.60197792 11.76584009 7.49184065 4.56003517 5.81058399 8.83245067 4.65673659 16.70112174 8.00322559 2.72347241 15.03692523 5.62551990 0.85694953 14.94222576 2.29356606 2.56027390 4.50477246 5.86233593 0.64217767 4.48157290 2.34062361 2.78544497 14.91894237 0.50187579 1.04851347 15.22480638 8.24276729 2.55894013 4.48379831 0.44492425 0.64476151 4.52781170 7.74235691 6.54001944 15.04076114 5.73519623 4.70346035 14.95842693 2.29839233 6.39046944 4.51193142 5.86624438 4.47629994 4.48844745 2.34023781 6.60425468 14.93858081 0.47889960 4.53037276 15.10453378 8.04698893 6.39137982 4.48476907 0.44400428 4.47508664 4.51998515 7.74481491 0.09412915 15.02756290 1.63414913 7.15129220 4.43163217 6.51862750 1.40131822 4.39577660 1.68865492 2.01421089 15.03007399 1.14459087 0.31703800 15.75882729 7.86979139 7.15004419 4.39872204 1.09669419 1.40710187 4.44065108 7.09259154 7.23237792 15.72750182 5.65261717 3.93480023 15.03590864 1.64207301 3.32016398 4.42249397 6.51521820 5.23476806 4.40158263 1.68756837 5.84269067 15.03863500 1.13660077 3.31802306 4.39919690 1.09713202 5.23688392 4.43662573 7.09369998 3.30766830 19.06473773 7.11069768 3.69121780 17.41047568 6.66096244 6.16260180 17.16453801 7.79960604 2.62267176 17.17194491 4.16503428 4.20373535 17.26260638 9.41724591 0.99835449 16.95911467 6.10145790 3.21904899 19.97013671 7.33488851 4.47553907 18.19244413 5.73651382 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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 2362 Maximum index for augmentation-charges 4215 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2102683E+04 (-0.1160530E+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 = 23162.51371959 -Hartree energ DENC = -37336.64419746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48053768 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01274430 eigenvalues EBANDS = -533.74183872 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.68282967 eV energy without entropy = 2102.69557397 energy(sigma->0) = 2102.68707777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2243824E+04 (-0.2154263E+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 = 23162.51371959 -Hartree energ DENC = -37336.64419746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48053768 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00354859 eigenvalues EBANDS = -2777.58210600 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.14114472 eV energy without entropy = -141.14469331 energy(sigma->0) = -141.14232758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3213154E+03 (-0.3181204E+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 = 23162.51371959 -Hartree energ DENC = -37336.64419746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48053768 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00325745 eigenvalues EBANDS = -3098.89720262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.45653248 eV energy without entropy = -462.45978993 energy(sigma->0) = -462.45761829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1237663E+02 (-0.1231802E+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 = 23162.51371959 -Hartree energ DENC = -37336.64419746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48053768 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00351436 eigenvalues EBANDS = -3111.27409164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.83316459 eV energy without entropy = -474.83667895 energy(sigma->0) = -474.83433604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4405403E+00 (-0.4400917E+00) number of electron 325.9999998 magnetization augmentation part 11.8479847 magnetization Broyden mixing: rms(total) = 0.42191E+01 rms(broyden)= 0.42151E+01 rms(prec ) = 0.43733E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37336.64419746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48053768 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00352455 eigenvalues EBANDS = -3111.71464210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.27370486 eV energy without entropy = -475.27722941 energy(sigma->0) = -475.27487971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2935227E+02 (-0.1258233E+02) number of electron 326.0000006 magnetization augmentation part 9.5145348 magnetization Broyden mixing: rms(total) = 0.24839E+01 rms(broyden)= 0.24830E+01 rms(prec ) = 0.25106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0715 1.0715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37730.91279299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34734220 PAW double counting = 19904.54347783 -19235.11355591 entropy T*S EENTRO = 0.00389158 eigenvalues EBANDS = -2707.18539557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92143906 eV energy without entropy = -445.92533065 energy(sigma->0) = -445.92273626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1487397E+00 (-0.1584399E+01) number of electron 326.0000010 magnetization augmentation part 8.9498262 magnetization Broyden mixing: rms(total) = 0.10489E+01 rms(broyden)= 0.10487E+01 rms(prec ) = 0.10738E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 1.1954 1.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37800.18066048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.22971297 PAW double counting = 28276.59347622 -27607.24312657 entropy T*S EENTRO = 0.00330832 eigenvalues EBANDS = -2643.86848304 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07017876 eV energy without entropy = -446.07348709 energy(sigma->0) = -446.07128154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.5012873E+00 (-0.1819985E+00) number of electron 326.0000008 magnetization augmentation part 9.1751785 magnetization Broyden mixing: rms(total) = 0.45038E+00 rms(broyden)= 0.45034E+00 rms(prec ) = 0.46381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 1.0399 1.0399 2.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37815.37493997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.12844245 PAW double counting = 31588.49701327 -30918.89865757 entropy T*S EENTRO = 0.00317466 eigenvalues EBANDS = -2630.31951806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56889143 eV energy without entropy = -445.57206608 energy(sigma->0) = -445.56994964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.5086318E-01 (-0.5216200E-01) number of electron 326.0000008 magnetization augmentation part 9.2317220 magnetization Broyden mixing: rms(total) = 0.84425E-01 rms(broyden)= 0.84398E-01 rms(prec ) = 0.89628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 2.5043 1.0953 1.0953 1.0647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37864.01949713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31614477 PAW double counting = 34658.76607253 -33989.39988070 entropy T*S EENTRO = 0.00319573 eigenvalues EBANDS = -2585.57965725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.51802824 eV energy without entropy = -445.52122398 energy(sigma->0) = -445.51909349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.8487487E-02 (-0.1290616E-01) number of electron 326.0000009 magnetization augmentation part 9.1904170 magnetization Broyden mixing: rms(total) = 0.50221E-01 rms(broyden)= 0.50180E-01 rms(prec ) = 0.53719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 2.3923 1.6936 1.0017 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37875.26538005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05671304 PAW double counting = 35031.20549647 -34361.79149396 entropy T*S EENTRO = 0.00318791 eigenvalues EBANDS = -2575.13063294 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52651573 eV energy without entropy = -445.52970364 energy(sigma->0) = -445.52757837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.3925567E-02 (-0.2151224E-02) number of electron 326.0000009 magnetization augmentation part 9.2044599 magnetization Broyden mixing: rms(total) = 0.18946E-01 rms(broyden)= 0.18931E-01 rms(prec ) = 0.22415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4449 2.5498 1.9061 1.0824 1.0289 1.0510 1.0510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37874.54102652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91958766 PAW double counting = 34883.08914007 -34213.56103107 entropy T*S EENTRO = 0.00317545 eigenvalues EBANDS = -2575.83588068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53044130 eV energy without entropy = -445.53361674 energy(sigma->0) = -445.53149978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2447657E-02 (-0.5793665E-03) number of electron 326.0000009 magnetization augmentation part 9.2064177 magnetization Broyden mixing: rms(total) = 0.11187E-01 rms(broyden)= 0.11183E-01 rms(prec ) = 0.14183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 2.8066 2.4731 0.9510 1.1192 1.1192 1.0616 1.0616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37877.85811283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10324888 PAW double counting = 34895.33052552 -34225.80490649 entropy T*S EENTRO = 0.00317446 eigenvalues EBANDS = -2572.70241230 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53288895 eV energy without entropy = -445.53606342 energy(sigma->0) = -445.53394711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2555808E-02 (-0.3436191E-03) number of electron 326.0000009 magnetization augmentation part 9.2004693 magnetization Broyden mixing: rms(total) = 0.69404E-02 rms(broyden)= 0.69338E-02 rms(prec ) = 0.89394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.6829 2.2884 1.0525 1.0525 1.1111 1.1111 1.0127 1.0127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37880.23747362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.20026728 PAW double counting = 34873.38369719 -34203.84781915 entropy T*S EENTRO = 0.00317038 eigenvalues EBANDS = -2570.43288064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53544476 eV energy without entropy = -445.53861515 energy(sigma->0) = -445.53650156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7430878E-03 (-0.6499300E-04) number of electron 326.0000009 magnetization augmentation part 9.2036778 magnetization Broyden mixing: rms(total) = 0.48301E-02 rms(broyden)= 0.48278E-02 rms(prec ) = 0.70235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4019 2.8048 2.2413 1.5555 1.1103 1.1103 1.0122 1.0122 0.9779 0.7931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37880.11760433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19008287 PAW double counting = 34868.13530297 -34198.60171633 entropy T*S EENTRO = 0.00317072 eigenvalues EBANDS = -2570.54101755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53618785 eV energy without entropy = -445.53935857 energy(sigma->0) = -445.53724476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1845925E-02 (-0.4448303E-04) number of electron 326.0000009 magnetization augmentation part 9.2030846 magnetization Broyden mixing: rms(total) = 0.30137E-02 rms(broyden)= 0.30115E-02 rms(prec ) = 0.47216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4906 3.2948 2.3246 2.3246 1.0169 1.0169 1.0769 1.0769 1.1205 0.8270 0.8270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37880.95276733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22297305 PAW double counting = 34860.91355835 -34191.39074887 entropy T*S EENTRO = 0.00317053 eigenvalues EBANDS = -2569.72981330 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53803377 eV energy without entropy = -445.54120430 energy(sigma->0) = -445.53909062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2272907E-02 (-0.3639053E-04) number of electron 326.0000009 magnetization augmentation part 9.2040481 magnetization Broyden mixing: rms(total) = 0.30195E-02 rms(broyden)= 0.30181E-02 rms(prec ) = 0.36743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 3.8458 2.5641 2.3341 0.9917 0.9917 1.0474 1.0474 1.1078 1.1078 0.9092 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.41212584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22803770 PAW double counting = 34850.00620285 -34180.48394924 entropy T*S EENTRO = 0.00316962 eigenvalues EBANDS = -2569.27723557 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54030668 eV energy without entropy = -445.54347630 energy(sigma->0) = -445.54136322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1056717E-02 (-0.2660828E-04) number of electron 326.0000009 magnetization augmentation part 9.2054102 magnetization Broyden mixing: rms(total) = 0.20444E-02 rms(broyden)= 0.20426E-02 rms(prec ) = 0.24205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5044 4.0409 2.5689 2.3622 1.0961 1.0961 1.0890 1.0890 1.0295 1.0055 1.0055 0.8349 0.8349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.45810683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22634592 PAW double counting = 34852.52910869 -34183.00418215 entropy T*S EENTRO = 0.00316956 eigenvalues EBANDS = -2569.23329239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54136340 eV energy without entropy = -445.54453296 energy(sigma->0) = -445.54241992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.4075302E-03 (-0.1082117E-04) number of electron 326.0000009 magnetization augmentation part 9.2051776 magnetization Broyden mixing: rms(total) = 0.17927E-02 rms(broyden)= 0.17911E-02 rms(prec ) = 0.20581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5871 4.7578 2.7136 2.3431 1.6863 1.0274 1.0274 1.0154 1.0154 1.1282 1.0478 1.0478 0.9107 0.9107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.43557595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22718801 PAW double counting = 34858.90629112 -34189.38096914 entropy T*S EENTRO = 0.00316948 eigenvalues EBANDS = -2569.25746825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54177093 eV energy without entropy = -445.54494041 energy(sigma->0) = -445.54282742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3953068E-03 (-0.4366160E-05) number of electron 326.0000009 magnetization augmentation part 9.2049781 magnetization Broyden mixing: rms(total) = 0.10886E-02 rms(broyden)= 0.10881E-02 rms(prec ) = 0.12487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 5.8579 2.9822 2.4152 2.2596 1.0445 1.0445 1.0081 1.0081 0.9493 0.9493 0.9460 0.9460 0.9821 0.9821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.36421905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22604667 PAW double counting = 34864.26056387 -34194.73573151 entropy T*S EENTRO = 0.00316969 eigenvalues EBANDS = -2569.32758970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54216624 eV energy without entropy = -445.54533592 energy(sigma->0) = -445.54322280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.1624200E-03 (-0.3679482E-05) number of electron 326.0000009 magnetization augmentation part 9.2047217 magnetization Broyden mixing: rms(total) = 0.69742E-03 rms(broyden)= 0.69674E-03 rms(prec ) = 0.78284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6715 6.3055 3.0702 2.3732 2.3732 1.0275 1.0275 1.0052 1.0052 1.1202 1.1202 1.0193 1.0193 0.9164 0.9164 0.7734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.26078302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22437137 PAW double counting = 34866.86043539 -34197.33577924 entropy T*S EENTRO = 0.00316984 eigenvalues EBANDS = -2569.42933678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54232866 eV energy without entropy = -445.54549850 energy(sigma->0) = -445.54338527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.4964261E-04 (-0.9527875E-06) number of electron 326.0000009 magnetization augmentation part 9.2046739 magnetization Broyden mixing: rms(total) = 0.42885E-03 rms(broyden)= 0.42858E-03 rms(prec ) = 0.49776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6796 6.7493 3.0523 2.4137 2.4137 1.0579 1.0579 1.2134 1.2134 1.0660 1.0660 0.9568 0.9568 0.9922 0.8911 0.8863 0.8863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.18477434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22286463 PAW double counting = 34865.96310472 -34196.43769121 entropy T*S EENTRO = 0.00316984 eigenvalues EBANDS = -2569.50464573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54237830 eV energy without entropy = -445.54554814 energy(sigma->0) = -445.54343491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.3448546E-04 (-0.4004951E-06) number of electron 326.0000009 magnetization augmentation part 9.2047126 magnetization Broyden mixing: rms(total) = 0.30845E-03 rms(broyden)= 0.30834E-03 rms(prec ) = 0.36694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7159 7.1484 3.1822 2.4428 2.4428 1.8925 1.0131 1.0131 1.0405 1.0405 1.0832 1.0832 0.9513 0.9513 1.0647 1.0647 0.8781 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.13052817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22240894 PAW double counting = 34864.43482409 -34194.90910113 entropy T*S EENTRO = 0.00316983 eigenvalues EBANDS = -2569.55878013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54241278 eV energy without entropy = -445.54558261 energy(sigma->0) = -445.54346939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.3991728E-04 (-0.2864119E-06) number of electron 326.0000009 magnetization augmentation part 9.2046896 magnetization Broyden mixing: rms(total) = 0.24964E-03 rms(broyden)= 0.24955E-03 rms(prec ) = 0.28125E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7441 7.4067 3.5594 2.6530 2.2909 2.2909 1.0557 1.0557 1.1573 1.1573 0.9615 0.9615 1.0153 1.0153 1.1190 0.9804 0.9804 0.8666 0.8666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.05662895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22274912 PAW double counting = 34863.34505513 -34193.81981311 entropy T*S EENTRO = 0.00316981 eigenvalues EBANDS = -2569.63257849 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54245270 eV energy without entropy = -445.54562251 energy(sigma->0) = -445.54350930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.1671604E-04 (-0.2413024E-06) number of electron 326.0000009 magnetization augmentation part 9.2046599 magnetization Broyden mixing: rms(total) = 0.17785E-03 rms(broyden)= 0.17770E-03 rms(prec ) = 0.19561E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6923 7.4524 3.6496 2.7143 2.3019 2.3019 1.0468 1.0468 1.1525 1.1525 0.9363 0.9363 1.0177 1.0177 1.0386 1.0386 1.0032 0.8644 0.8644 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37881.00821566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22251511 PAW double counting = 34863.13312447 -34193.60822490 entropy T*S EENTRO = 0.00316979 eigenvalues EBANDS = -2569.68043202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54246942 eV energy without entropy = -445.54563920 energy(sigma->0) = -445.54352601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.7008533E-05 (-0.1399470E-06) number of electron 326.0000009 magnetization augmentation part 9.2046599 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23162.51371959 -Hartree energ DENC = -37880.98642771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22239031 PAW double counting = 34863.14116296 -34193.61614415 entropy T*S EENTRO = 0.00316978 eigenvalues EBANDS = -2569.70222141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.54247643 eV energy without entropy = -445.54564620 energy(sigma->0) = -445.54353302 -------------------------------------------------------------------------------------------------------- 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 -89.2508 2 -89.2931 3 -89.2496 4 -89.2676 5 -89.5962 6 -89.5636 7 -89.1833 8 -89.6137 9 -89.1758 10 -89.6069 11 -91.5050 12 -89.2204 13 -89.2664 14 -89.2348 15 -89.3319 16 -89.5489 17 -89.5611 18 -89.2804 19 -89.6028 20 -89.3083 21 -89.6151 22 -89.2486 23 -89.3158 24 -89.2507 25 -89.2638 26 -89.7831 27 -89.5443 28 -89.1344 29 -89.6173 30 -89.1725 31 -89.6064 32 -89.2274 33 -89.2683 34 -89.2311 35 -89.3239 36 -89.4609 37 -89.7820 38 -89.3255 39 -89.6030 40 -89.3369 41 -89.6145 42 -91.4087 43 -76.9688 44 -76.4445 45 -76.4283 46 -76.4303 47 -76.3599 48 -76.3821 49 -76.4304 50 -76.4333 51 -76.4199 52 -76.4115 53 -76.4228 54 -76.4273 55 -76.4263 56 -76.8605 57 -76.4297 58 -76.4261 59 -39.6422 60 -39.7369 61 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2.00000 86 -5.8609 2.00000 87 -5.8337 2.00000 88 -5.7697 2.00000 89 -5.6891 2.00000 90 -5.6297 2.00000 91 -5.4480 2.00000 92 -5.3257 2.00000 93 -5.2985 2.00000 94 -5.1747 2.00000 95 -5.1696 2.00000 96 -5.1133 2.00000 97 -5.0490 2.00000 98 -5.0210 2.00000 99 -4.8979 2.00000 100 -4.7880 2.00000 101 -4.7528 2.00000 102 -4.6765 2.00000 103 -4.5594 2.00000 104 -4.5273 2.00000 105 -4.4586 2.00000 106 -4.4507 2.00000 107 -4.4285 2.00000 108 -4.3348 2.00000 109 -4.2744 2.00000 110 -4.2169 2.00000 111 -4.1779 2.00000 112 -4.1504 2.00000 113 -4.1321 2.00000 114 -4.1163 2.00000 115 -4.0956 2.00000 116 -4.0360 2.00000 117 -4.0075 2.00000 118 -3.9748 2.00000 119 -3.9274 2.00000 120 -3.8461 2.00000 121 -3.8288 2.00000 122 -3.6795 2.00000 123 -3.6129 2.00000 124 -3.5465 2.00000 125 -3.5338 2.00000 126 -3.4126 2.00000 127 -3.4023 2.00000 128 -3.3391 2.00000 129 -3.2526 2.00000 130 -3.2021 2.00000 131 -3.1883 2.00000 132 -3.1583 2.00000 133 -3.0744 2.00000 134 -3.0295 2.00000 135 -2.9962 2.00000 136 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-.137E+02 -.345E-04 -.118E-02 0.384E-03 0.628E+02 -.847E+03 -.915E+02 -.679E+02 0.900E+03 0.104E+03 0.495E+01 -.516E+02 -.126E+02 0.184E-03 -.816E-03 -.227E-03 -.225E+03 -.898E+03 0.286E+03 0.249E+03 0.924E+03 -.314E+03 -.239E+02 -.258E+02 0.283E+02 0.231E-04 -.708E-03 -.190E-03 ----------------------------------------------------------------------------------------------- -.636E+02 0.361E+02 0.237E+02 0.199E-12 0.682E-12 0.568E-13 0.637E+02 -.361E+02 -.237E+02 0.856E-03 -.782E-02 -.462E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50282 7.78332 0.68692 0.003411 0.008925 0.006750 6.50713 9.75446 4.81143 0.016309 0.000727 0.021466 0.75528 7.77862 2.08520 0.001662 0.020766 0.001701 0.75583 9.70813 3.44837 0.007552 0.013090 -0.017323 6.55784 13.69892 4.72560 0.010383 0.011109 0.054802 0.79098 13.61138 3.33542 -0.016300 -0.009318 -0.033630 6.50256 11.61507 0.71573 0.036092 0.052955 -0.064745 6.47631 5.81213 4.78995 -0.001572 0.003515 -0.002552 0.76245 11.61172 2.07634 -0.002109 0.006976 0.030055 0.72764 5.79279 3.40384 0.000439 0.004723 0.001214 2.49336 16.61439 5.63543 0.389173 -0.001353 0.025099 6.50611 7.79536 6.12429 0.000349 0.013109 -0.000580 6.50764 9.72207 10.17154 -0.000422 -0.000917 0.006558 0.75732 7.81026 7.51604 0.006969 0.032657 -0.006984 0.76364 9.79101 8.81542 0.005336 0.054108 -0.037062 6.50872 13.61280 10.27292 -0.026460 0.056659 -0.025427 0.76993 13.72123 8.93300 0.131762 0.059820 0.005484 6.51679 11.75140 6.09715 0.007575 -0.027721 0.056917 6.47630 5.79217 10.21394 -0.004786 0.004489 0.001560 0.75933 11.79241 7.50023 0.002384 -0.039961 -0.018385 0.72964 5.81550 8.83338 -0.000860 0.002259 0.005529 2.67222 7.78318 0.68752 0.000443 0.016819 0.007700 2.67596 9.75172 4.80473 -0.018459 0.035774 0.033201 4.58771 7.78513 2.08602 0.000722 0.002313 -0.006449 4.59541 9.70993 3.45309 -0.008215 0.033297 -0.024256 2.71613 13.65251 4.68462 -0.043398 -0.295828 -0.124401 4.64759 13.64557 3.35650 0.023196 -0.051322 -0.067434 2.69164 11.61326 0.73255 -0.008932 -0.026338 -0.000435 2.64392 5.80680 4.78797 0.000274 0.010321 -0.003221 4.60370 11.63019 2.10575 0.013913 0.009508 -0.012165 4.56048 5.79918 3.40420 -0.002340 -0.003034 0.007390 2.67059 7.79082 6.12253 0.006064 0.037607 -0.011051 2.68106 9.72606 10.17802 -0.004232 -0.006443 0.003123 4.58817 7.80238 7.50970 -0.001199 0.019391 0.000504 4.59345 9.77798 8.80954 -0.006443 0.006178 -0.006438 2.66444 13.59158 10.30101 0.122090 -0.017829 0.059966 4.56877 13.67114 8.93059 0.012045 -0.018977 0.031401 2.68006 11.74495 6.11007 -0.016063 -0.041574 0.035651 2.64484 5.79198 10.21555 0.001188 0.003067 -0.001936 4.60198 11.76584 7.49184 -0.023915 -0.017379 -0.037159 4.56004 5.81058 8.83245 -0.001434 0.007176 -0.001082 4.65674 16.70112 8.00323 -0.129818 -0.004385 -0.230687 2.72347 15.03693 5.62552 -0.154262 -0.242950 0.182892 0.85695 14.94223 2.29357 -0.028424 0.013615 0.031043 2.56027 4.50477 5.86234 0.006685 0.004689 -0.006604 0.64218 4.48157 2.34062 0.007266 -0.002038 0.008185 2.78544 14.91894 0.50188 -0.045208 0.001238 -0.002841 1.04851 15.22481 8.24277 -0.239610 -0.037323 -0.114198 2.55894 4.48380 0.44492 0.007887 -0.001160 -0.006198 0.64476 4.52781 7.74236 0.008575 -0.004596 0.009151 6.54002 15.04076 5.73520 0.045409 0.027050 -0.034246 4.70346 14.95843 2.29839 -0.017223 0.028226 0.009839 6.39047 4.51193 5.86624 0.006817 -0.002352 -0.008043 4.47630 4.48845 2.34024 0.006290 -0.002047 0.007610 6.60425 14.93858 0.47890 -0.037122 0.052494 0.009468 4.53037 15.10453 8.04699 -0.072311 -0.142395 -0.109499 6.39138 4.48477 0.44400 0.006403 -0.003461 -0.007530 4.47509 4.51999 7.74481 0.008071 -0.002385 0.008574 0.09413 15.02756 1.63415 0.012139 -0.026054 0.025768 7.15129 4.43163 6.51863 -0.000212 0.010305 0.001083 1.40132 4.39578 1.68865 -0.001109 0.010388 -0.001380 2.01421 15.03007 1.14459 0.027505 0.007547 0.003348 0.31704 15.75883 7.86979 0.063619 -0.203373 0.187203 7.15004 4.39872 1.09669 -0.001211 0.010328 0.000159 1.40710 4.44065 7.09259 -0.000148 0.009128 -0.001896 7.23238 15.72750 5.65262 -0.156239 -0.104166 -0.097987 3.93480 15.03591 1.64207 0.008283 -0.031041 0.032447 3.32016 4.42249 6.51522 0.000870 0.014512 0.000255 5.23477 4.40158 1.68757 -0.000932 0.012528 0.000045 5.84269 15.03864 1.13660 0.000273 -0.011986 -0.000156 3.31802 4.39920 1.09713 -0.001112 0.010600 0.001884 5.23688 4.43663 7.09370 -0.000408 0.009496 -0.000810 3.30767 19.06474 7.11070 -0.129639 -0.683707 0.018052 3.69122 17.41048 6.66096 -0.291255 -0.572105 0.467524 6.16260 17.16454 7.79961 0.177646 0.112242 -0.131850 2.62267 17.17194 4.16503 -0.009673 0.315309 -0.245669 4.20374 17.26261 9.41725 -0.203054 0.270999 -0.145586 0.99835 16.95911 6.10146 -0.025941 0.128559 0.036622 3.21905 19.97014 7.33489 -0.179516 1.075575 0.322386 4.47554 18.19244 5.73651 0.718496 -0.016643 -0.111716 ----------------------------------------------------------------------------------- total drift: 0.037191 -0.035884 0.018602 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5424764255 eV energy without entropy= -445.5456462013 energy(sigma->0) = -445.54353302 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.927 0.057 1.707 2 0.722 0.930 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.705 0.922 0.154 1.781 6 0.707 0.929 0.149 1.786 7 0.724 0.940 0.060 1.723 8 0.706 0.915 0.147 1.768 9 0.723 0.942 0.060 1.725 10 0.706 0.917 0.148 1.770 11 0.631 0.964 0.496 2.091 12 0.724 0.929 0.058 1.710 13 0.722 0.934 0.062 1.718 14 0.724 0.926 0.057 1.707 15 0.722 0.921 0.060 1.703 16 0.709 0.925 0.149 1.783 17 0.705 0.920 0.154 1.780 18 0.723 0.926 0.057 1.705 19 0.706 0.917 0.148 1.771 20 0.724 0.917 0.055 1.696 21 0.706 0.915 0.148 1.769 22 0.723 0.927 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.708 25 0.722 0.935 0.063 1.720 26 0.707 0.917 0.155 1.779 27 0.708 0.928 0.151 1.787 28 0.723 0.946 0.060 1.730 29 0.706 0.915 0.147 1.768 30 0.723 0.941 0.059 1.724 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.932 0.062 1.717 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.707 36 0.709 0.934 0.150 1.793 37 0.706 0.907 0.150 1.763 38 0.722 0.924 0.057 1.702 39 0.706 0.917 0.148 1.771 40 0.722 0.922 0.056 1.701 41 0.706 0.915 0.147 1.769 42 0.625 0.949 0.487 2.060 43 1.238 2.980 0.006 4.223 44 1.247 2.933 0.009 4.189 45 1.247 2.931 0.009 4.187 46 1.247 2.931 0.009 4.187 47 1.247 2.934 0.009 4.190 48 1.247 2.931 0.010 4.187 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.935 0.010 4.190 52 1.247 2.933 0.009 4.189 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.973 0.005 4.214 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.149 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.149 0.006 0.000 0.155 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 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.008 0.001 0.155 74 0.982 2.066 0.020 3.067 75 1.474 3.755 0.006 5.234 76 1.475 3.753 0.006 5.234 77 1.476 3.747 0.006 5.229 78 1.473 3.756 0.005 5.234 79 1.471 3.758 0.008 5.238 80 1.494 3.639 0.011 5.144 -------------------------------------------------- tot 61.78 110.50 5.00 177.28 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 710.194 User time (sec): 708.598 System time (sec): 1.596 Elapsed time (sec): 710.322 Maximum memory used (kb): 1579400. Average memory used (kb): N/A Minor page faults: 169802 Major page faults: 0 Voluntary context switches: 7906