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 17:51:58 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 26 2.35 9 2.35 5 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.35 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38 11 0.337 0.656 0.526- 76 1.61 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.851 0.537 0.949- 55 1.68 7 2.35 17 2.36 37 2.36 17 0.101 0.542 0.822- 48 1.61 36 2.36 16 2.36 20 2.40 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.37 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.37 15 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.432- 43 1.65 6 2.35 27 2.35 38 2.38 27 0.607 0.538 0.308- 52 1.68 26 2.35 30 2.35 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.35 28 2.37 7 2.37 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.940- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.694- 35 2.35 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.35 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.37 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.37 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.657 0.743- 77 1.60 75 1.61 56 1.62 74 1.68 43 0.357 0.592 0.520- 11 1.63 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.68 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 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.124 0.597 0.749- 63 1.03 17 1.61 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.99 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.595 0.593 0.744- 42 1.62 37 1.64 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.020 0.622 0.739- 48 1.03 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.519- 51 0.99 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.454 0.724 0.641- 74 1.05 74 0.459 0.682 0.640- 73 1.05 42 1.68 11 1.68 75 0.800 0.674 0.721- 42 1.61 76 0.375 0.681 0.393- 11 1.61 77 0.562 0.681 0.877- 42 1.60 78 0.131 0.669 0.542- 11 1.62 79 0.441 0.792 0.654- 80 1.64 80 0.574 0.783 0.538- 79 1.64 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848290610 0.306930030 0.063187870 0.848618810 0.385161010 0.444978010 0.098122990 0.306879040 0.193063100 0.098369990 0.383198350 0.317762780 0.854668350 0.541070850 0.435890700 0.102894860 0.537400450 0.308036330 0.850436780 0.458723430 0.064433700 0.844721660 0.229123570 0.442083630 0.099582400 0.458520100 0.193236260 0.094672050 0.228395330 0.314101150 0.336561260 0.655842980 0.526343570 0.848536990 0.307548540 0.564441740 0.849105780 0.383501200 0.939171520 0.098676370 0.307917350 0.693565720 0.099384650 0.386108700 0.812061230 0.850753760 0.537400060 0.948681040 0.100871690 0.542009750 0.822170000 0.850153090 0.464080310 0.563110930 0.844787970 0.228345860 0.942664670 0.098877280 0.464983320 0.693301530 0.094878790 0.229154890 0.814960810 0.348088910 0.306913400 0.063215820 0.348354750 0.385299520 0.444971230 0.598154610 0.306838090 0.192887190 0.598659320 0.383114470 0.317701620 0.354922540 0.538528090 0.431899500 0.606588820 0.537602610 0.307660080 0.349550850 0.458240050 0.066026260 0.344773740 0.229020360 0.442014310 0.600785450 0.458652120 0.193094890 0.594748210 0.228448120 0.314061150 0.348493390 0.307556000 0.564168310 0.349079180 0.383476660 0.939517510 0.598445630 0.307773420 0.693521060 0.598931260 0.385678040 0.812126580 0.347726080 0.536553630 0.951258300 0.596914770 0.538574920 0.825431140 0.348783100 0.463642610 0.563790980 0.344803810 0.228321230 0.942750160 0.599478440 0.463767010 0.691882040 0.594792780 0.229129400 0.814885280 0.599706460 0.657303920 0.743039260 0.357074780 0.591886540 0.519632460 0.111458180 0.589740920 0.212504350 0.333913520 0.177755820 0.541267610 0.083649700 0.176713430 0.216033800 0.361985290 0.588695790 0.046333570 0.124107330 0.596843590 0.748849410 0.333758760 0.176721920 0.041015810 0.083935170 0.178232220 0.714767510 0.848290740 0.594577790 0.522263850 0.613746270 0.589641850 0.211549380 0.833760120 0.177943810 0.541529020 0.583845260 0.176774170 0.216010960 0.861309430 0.589607050 0.044388820 0.594587550 0.593207100 0.744247170 0.833871380 0.176768100 0.040971330 0.583822560 0.178141980 0.714912930 0.011818910 0.593077580 0.152075820 0.933029110 0.174703540 0.601734220 0.182633160 0.173298810 0.155812560 0.262242550 0.593379240 0.105982740 0.020184580 0.622107590 0.738544780 0.932800590 0.173385400 0.101265700 0.183288500 0.174846560 0.654662280 0.941738450 0.621247010 0.518968100 0.512845610 0.593304540 0.152173420 0.433101860 0.174480820 0.601516990 0.682774240 0.173376960 0.155757900 0.761889190 0.593740950 0.104921980 0.432704040 0.173335170 0.101275950 0.683146310 0.174826470 0.654768640 0.453870460 0.723938930 0.640800220 0.458756520 0.682322570 0.639615650 0.800005230 0.673983120 0.721371200 0.374565790 0.680697610 0.392577950 0.561565990 0.680670560 0.877215140 0.130836890 0.669001390 0.541987750 0.440874430 0.792128420 0.653940560 0.573505920 0.782600160 0.537854900 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) 0.84829061 0.30693003 0.06318787 0.84861881 0.38516101 0.44497801 0.09812299 0.30687904 0.19306310 0.09836999 0.38319835 0.31776278 0.85466835 0.54107085 0.43589070 0.10289486 0.53740045 0.30803633 0.85043678 0.45872343 0.06443370 0.84472166 0.22912357 0.44208363 0.09958240 0.45852010 0.19323626 0.09467205 0.22839533 0.31410115 0.33656126 0.65584298 0.52634357 0.84853699 0.30754854 0.56444174 0.84910578 0.38350120 0.93917152 0.09867637 0.30791735 0.69356572 0.09938465 0.38610870 0.81206123 0.85075376 0.53740006 0.94868104 0.10087169 0.54200975 0.82217000 0.85015309 0.46408031 0.56311093 0.84478797 0.22834586 0.94266467 0.09887728 0.46498332 0.69330153 0.09487879 0.22915489 0.81496081 0.34808891 0.30691340 0.06321582 0.34835475 0.38529952 0.44497123 0.59815461 0.30683809 0.19288719 0.59865932 0.38311447 0.31770162 0.35492254 0.53852809 0.43189950 0.60658882 0.53760261 0.30766008 0.34955085 0.45824005 0.06602626 0.34477374 0.22902036 0.44201431 0.60078545 0.45865212 0.19309489 0.59474821 0.22844812 0.31406115 0.34849339 0.30755600 0.56416831 0.34907918 0.38347666 0.93951751 0.59844563 0.30777342 0.69352106 0.59893126 0.38567804 0.81212658 0.34772608 0.53655363 0.95125830 0.59691477 0.53857492 0.82543114 0.34878310 0.46364261 0.56379098 0.34480381 0.22832123 0.94275016 0.59947844 0.46376701 0.69188204 0.59479278 0.22912940 0.81488528 0.59970646 0.65730392 0.74303926 0.35707478 0.59188654 0.51963246 0.11145818 0.58974092 0.21250435 0.33391352 0.17775582 0.54126761 0.08364970 0.17671343 0.21603380 0.36198529 0.58869579 0.04633357 0.12410733 0.59684359 0.74884941 0.33375876 0.17672192 0.04101581 0.08393517 0.17823222 0.71476751 0.84829074 0.59457779 0.52226385 0.61374627 0.58964185 0.21154938 0.83376012 0.17794381 0.54152902 0.58384526 0.17677417 0.21601096 0.86130943 0.58960705 0.04438882 0.59458755 0.59320710 0.74424717 0.83387138 0.17676810 0.04097133 0.58382256 0.17814198 0.71491293 0.01181891 0.59307758 0.15207582 0.93302911 0.17470354 0.60173422 0.18263316 0.17329881 0.15581256 0.26224255 0.59337924 0.10598274 0.02018458 0.62210759 0.73854478 0.93280059 0.17338540 0.10126570 0.18328850 0.17484656 0.65466228 0.94173845 0.62124701 0.51896810 0.51284561 0.59330454 0.15217342 0.43310186 0.17448082 0.60151699 0.68277424 0.17337696 0.15575790 0.76188919 0.59374095 0.10492198 0.43270404 0.17333517 0.10127595 0.68314631 0.17482647 0.65476864 0.45387046 0.72393893 0.64080022 0.45875652 0.68232257 0.63961565 0.80000523 0.67398312 0.72137120 0.37456579 0.68069761 0.39257795 0.56156599 0.68067056 0.87721514 0.13083689 0.66900139 0.54198775 0.44087443 0.79212842 0.65394056 0.57350592 0.78260016 0.53785490 position of ions in cartesian coordinates (Angst): 6.50053577 7.77337133 0.68478338 6.50305080 9.75466477 4.82234239 0.75192628 7.77207994 2.09227501 0.75381907 9.70495805 3.44367787 6.54940903 13.70326856 4.72386085 0.78849360 13.61031128 3.33826980 6.51698209 11.61772133 0.69828476 6.47318655 5.80282936 4.79097524 0.76310989 11.61257176 2.09415159 0.72548139 5.78438581 3.40399583 2.57910259 16.61001048 5.70412212 6.50242381 7.78903583 6.11700189 6.50678250 9.71262809 10.17804595 0.75616689 7.79837639 7.51635203 0.76159451 9.77866616 8.80051869 6.51941114 13.61030140 10.28110309 0.77298985 13.72704733 8.91007005 6.51480814 11.75339075 6.10257956 6.47369469 5.78313292 10.21590212 0.75770648 11.77626056 7.51348894 0.72706566 5.80362258 8.83194219 2.66744013 7.77295015 0.68508628 2.66947728 9.75817270 4.82226891 4.58371859 7.77104283 2.09036863 4.58758624 9.70283369 3.44301506 2.71980692 13.63887011 4.68060718 4.64835079 13.61543122 3.33419228 2.67864312 11.60547915 0.71554375 2.64203565 5.80021544 4.79022400 4.60387898 11.61591532 2.09261953 4.55761501 5.78572278 3.40356234 2.67053970 7.78922477 6.11403866 2.67502866 9.71200659 10.18179553 4.58594871 7.79473119 7.51586804 4.58967014 9.76775918 8.80122690 2.66465972 13.58886454 10.30903352 4.57421757 13.64005614 8.94541188 2.67275977 11.74230547 6.10994944 2.64226608 5.78250914 10.21682860 4.59386323 11.74545605 7.49810556 4.55795655 5.80297701 8.83112365 4.59561057 16.64701054 8.05250965 2.73629975 14.99023689 5.63139207 0.85411518 14.93589649 2.30296489 2.55881270 4.50187945 5.86585782 0.64101602 4.47547967 2.34121446 2.77392948 14.90942732 0.50212894 0.95104688 15.11578013 8.11547576 2.55762675 4.47569469 0.44449900 0.64320360 4.51394485 7.74612135 6.50053677 15.05839603 5.65990913 4.70319904 14.93338742 2.29261563 6.38918718 4.50664052 5.86869079 4.47406461 4.47701798 2.34096694 6.60030029 14.93250607 0.48105318 4.55638385 15.02368166 8.06560009 6.39003977 4.47686425 0.44401696 4.47389066 4.51165941 7.74769730 0.09056949 15.02040141 1.64808520 7.14989537 4.42457679 6.52115019 1.39953617 4.38900032 1.68858122 2.00959088 15.02804131 1.14856251 0.15467645 15.75562125 8.00380180 7.14814420 4.39119332 1.09744272 1.40455810 4.42819895 7.09474534 7.21663592 15.73382602 5.62419223 3.92998719 15.02614944 1.64914292 3.31890286 4.41893614 6.51879602 5.23216728 4.39097956 1.68798886 5.83843305 15.03720205 1.13706678 3.31585433 4.38992118 1.09755380 5.23501849 4.42769014 7.09589799 3.47805472 18.33462213 6.94451859 3.51549709 17.28063787 6.93168110 6.13052008 17.06943129 7.81768725 2.87033511 17.23948381 4.25446931 4.30333634 17.23879874 9.50660855 1.00261617 16.94326300 5.87366216 3.37846484 20.06160279 7.08692387 4.39483322 19.82028817 5.82887339 -------------------------------------------------------------------------------------------------------- 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 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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 2347 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2097580E+04 (-0.1159975E+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 = 22068.21742239 -Hartree energ DENC = -36250.49693530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81988039 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02645154 eigenvalues EBANDS = -530.07400440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.58016751 eV energy without entropy = 2097.55371597 energy(sigma->0) = 2097.57135033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237486E+04 (-0.2149814E+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 = 22068.21742239 -Hartree energ DENC = -36250.49693530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81988039 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00367674 eigenvalues EBANDS = -2767.53755870 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.90616159 eV energy without entropy = -139.90983833 energy(sigma->0) = -139.90738717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3217802E+03 (-0.3181921E+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 = 22068.21742239 -Hartree energ DENC = -36250.49693530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81988039 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00781471 eigenvalues EBANDS = -3089.32193189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.68639681 eV energy without entropy = -461.69421152 energy(sigma->0) = -461.68900172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1362492E+02 (-0.1336023E+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 = 22068.21742239 -Hartree energ DENC = -36250.49693530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81988039 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02256927 eigenvalues EBANDS = -3102.91646836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.31131726 eV energy without entropy = -475.28874798 energy(sigma->0) = -475.30379417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.5315399E+00 (-0.5311608E+00) number of electron 325.9999699 magnetization augmentation part 12.3430549 magnetization Broyden mixing: rms(total) = 0.43481E+01 rms(broyden)= 0.43450E+01 rms(prec ) = 0.45527E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36250.49693530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.81988039 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02578766 eigenvalues EBANDS = -3103.44478986 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.84285715 eV energy without entropy = -475.81706949 energy(sigma->0) = -475.83426127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1887173E+02 (-0.1970157E+02) number of electron 325.9999717 magnetization augmentation part 7.8698092 magnetization Broyden mixing: rms(total) = 0.41113E+01 rms(broyden)= 0.41094E+01 rms(prec ) = 0.45112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5408 0.5408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36636.71789543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.13080804 PAW double counting = 19990.77382976 -19322.41025831 entropy T*S EENTRO = 0.01869649 eigenvalues EBANDS = -2718.86560748 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.97113035 eV energy without entropy = -456.98982684 energy(sigma->0) = -456.97736252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.4940954E+01 (-0.4203496E+01) number of electron 325.9999741 magnetization augmentation part 9.6040458 magnetization Broyden mixing: rms(total) = 0.21992E+01 rms(broyden)= 0.21966E+01 rms(prec ) = 0.23399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7647 1.1661 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36675.77544650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52781340 PAW double counting = 23631.32259485 -22960.91095059 entropy T*S EENTRO = -0.02221461 eigenvalues EBANDS = -2675.27126918 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.03017604 eV energy without entropy = -452.00796143 energy(sigma->0) = -452.02277117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6806532E+01 (-0.9648008E+00) number of electron 325.9999741 magnetization augmentation part 9.2966519 magnetization Broyden mixing: rms(total) = 0.10493E+01 rms(broyden)= 0.10452E+01 rms(prec ) = 0.10919E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 1.5825 0.9406 0.3755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36721.08389279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.40154505 PAW double counting = 29192.49917098 -28523.03839397 entropy T*S EENTRO = -0.06716172 eigenvalues EBANDS = -2627.03420863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22364448 eV energy without entropy = -445.15648276 energy(sigma->0) = -445.20125724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.2674042E+00 (-0.6562707E+00) number of electron 325.9999724 magnetization augmentation part 8.9654599 magnetization Broyden mixing: rms(total) = 0.87942E+00 rms(broyden)= 0.87382E+00 rms(prec ) = 0.90957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 1.6217 0.3924 0.9219 0.7102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36749.96370935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.43432189 PAW double counting = 33278.34035427 -32609.35484346 entropy T*S EENTRO = 0.00328213 eigenvalues EBANDS = -2601.51494231 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95624023 eV energy without entropy = -444.95952236 energy(sigma->0) = -444.95733427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.6858444E+00 (-0.7502911E-01) number of electron 325.9999735 magnetization augmentation part 9.0589974 magnetization Broyden mixing: rms(total) = 0.44697E+00 rms(broyden)= 0.44619E+00 rms(prec ) = 0.46235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 2.0703 1.5182 1.0403 0.3876 0.5681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36760.78610080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.25688836 PAW double counting = 33977.89027890 -33308.69017978 entropy T*S EENTRO = -0.02581786 eigenvalues EBANDS = -2591.01476124 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27039583 eV energy without entropy = -444.24457796 energy(sigma->0) = -444.26178987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.9355302E+00 (-0.7062788E+00) number of electron 325.9999738 magnetization augmentation part 9.7087413 magnetization Broyden mixing: rms(total) = 0.12630E+01 rms(broyden)= 0.12537E+01 rms(prec ) = 0.13916E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9397 2.2043 1.0341 1.0341 0.5167 0.4931 0.3557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36780.49258208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.68082840 PAW double counting = 34961.72390814 -34292.14594741 entropy T*S EENTRO = -0.00385954 eigenvalues EBANDS = -2574.06757013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.20592602 eV energy without entropy = -445.20206648 energy(sigma->0) = -445.20463951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1098551E+01 (-0.3945892E-01) number of electron 325.9999734 magnetization augmentation part 9.1007909 magnetization Broyden mixing: rms(total) = 0.19318E+00 rms(broyden)= 0.15613E+00 rms(prec ) = 0.16479E+00 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9892 2.3516 1.4946 0.9041 0.9041 0.5825 0.4041 0.2831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36776.67467464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13789248 PAW double counting = 35214.65199540 -34545.28039356 entropy T*S EENTRO = -0.02832985 eigenvalues EBANDS = -2577.01316110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10737467 eV energy without entropy = -444.07904482 energy(sigma->0) = -444.09793139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1454812E+00 (-0.1132172E-01) number of electron 325.9999734 magnetization augmentation part 9.1306619 magnetization Broyden mixing: rms(total) = 0.49777E-01 rms(broyden)= 0.48118E-01 rms(prec ) = 0.51795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0837 2.3109 2.3109 0.9674 0.9674 0.8440 0.5812 0.4039 0.2842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36779.35391854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28712208 PAW double counting = 35254.53684332 -34585.06956105 entropy T*S EENTRO = -0.01931350 eigenvalues EBANDS = -2574.73332479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25285589 eV energy without entropy = -444.23354238 energy(sigma->0) = -444.24641805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.5841207E-02 (-0.1512151E-02) number of electron 325.9999734 magnetization augmentation part 9.1426873 magnetization Broyden mixing: rms(total) = 0.18225E-01 rms(broyden)= 0.18114E-01 rms(prec ) = 0.21650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1023 2.3939 2.3939 0.9583 0.9583 1.0669 0.8781 0.5807 0.4050 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36779.33331114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26825647 PAW double counting = 35085.49723135 -34415.95343785 entropy T*S EENTRO = -0.01837122 eigenvalues EBANDS = -2574.81836130 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25869709 eV energy without entropy = -444.24032588 energy(sigma->0) = -444.25257336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.4357212E-02 (-0.9647585E-03) number of electron 325.9999734 magnetization augmentation part 9.1569427 magnetization Broyden mixing: rms(total) = 0.36367E-01 rms(broyden)= 0.36280E-01 rms(prec ) = 0.40464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 2.5436 2.5436 1.3106 0.9228 0.8216 0.8216 0.6821 0.5895 0.4054 0.2858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36780.62861413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34816689 PAW double counting = 35055.58980744 -34386.02113776 entropy T*S EENTRO = -0.01949061 eigenvalues EBANDS = -2573.63108273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26305431 eV energy without entropy = -444.24356370 energy(sigma->0) = -444.25655744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.5734283E-03 (-0.1028131E-03) number of electron 325.9999734 magnetization augmentation part 9.1417674 magnetization Broyden mixing: rms(total) = 0.10324E-01 rms(broyden)= 0.97981E-02 rms(prec ) = 0.12109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 2.8427 2.4874 1.4541 0.9963 0.9963 0.8698 0.8698 0.7660 0.5773 0.4051 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36780.98047624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37331125 PAW double counting = 35030.20547470 -34360.64021987 entropy T*S EENTRO = -0.01875504 eigenvalues EBANDS = -2573.30225913 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26362773 eV energy without entropy = -444.24487269 energy(sigma->0) = -444.25737605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2540949E-02 (-0.1261092E-03) number of electron 325.9999734 magnetization augmentation part 9.1387548 magnetization Broyden mixing: rms(total) = 0.83263E-02 rms(broyden)= 0.82809E-02 rms(prec ) = 0.98018E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1487 2.8465 2.5859 1.6381 1.0571 1.0571 0.9775 0.8268 0.8268 0.6959 0.5818 0.4052 0.2857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36781.73770340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40745383 PAW double counting = 35025.50269876 -34355.94073705 entropy T*S EENTRO = -0.01898947 eigenvalues EBANDS = -2572.57818796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26616868 eV energy without entropy = -444.24717922 energy(sigma->0) = -444.25983886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1417607E-02 (-0.3553576E-04) number of electron 325.9999734 magnetization augmentation part 9.1378929 magnetization Broyden mixing: rms(total) = 0.12742E-01 rms(broyden)= 0.12724E-01 rms(prec ) = 0.14100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 2.9186 2.5180 2.0820 1.1207 1.1207 1.0780 1.0780 0.8642 0.8642 0.4052 0.2857 0.5814 0.6493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36781.97633092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41056908 PAW double counting = 35024.53793530 -34354.97850341 entropy T*S EENTRO = -0.01932408 eigenvalues EBANDS = -2572.34122884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26758629 eV energy without entropy = -444.24826221 energy(sigma->0) = -444.26114493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1923691E-02 (-0.3845818E-04) number of electron 325.9999734 magnetization augmentation part 9.1430209 magnetization Broyden mixing: rms(total) = 0.24293E-02 rms(broyden)= 0.22077E-02 rms(prec ) = 0.33929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2124 3.2407 2.3822 2.3822 1.1480 1.1480 1.0355 1.0355 0.2857 0.4052 0.9787 0.8378 0.8378 0.5809 0.6752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36782.52103577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41823409 PAW double counting = 35028.48799326 -34358.93113461 entropy T*S EENTRO = -0.01861471 eigenvalues EBANDS = -2571.80424883 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26950998 eV energy without entropy = -444.25089528 energy(sigma->0) = -444.26330508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1178866E-02 (-0.1710974E-04) number of electron 325.9999734 magnetization augmentation part 9.1435588 magnetization Broyden mixing: rms(total) = 0.21593E-02 rms(broyden)= 0.21573E-02 rms(prec ) = 0.27791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2293 3.1043 2.4715 2.4715 1.3263 1.3263 1.2091 0.9624 0.9624 1.0169 0.8386 0.8386 0.2857 0.4052 0.5815 0.6395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36782.71244305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42090337 PAW double counting = 35029.81723747 -34360.26014308 entropy T*S EENTRO = -0.01866204 eigenvalues EBANDS = -2571.61687812 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27068885 eV energy without entropy = -444.25202681 energy(sigma->0) = -444.26446817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7277840E-03 (-0.1275916E-04) number of electron 325.9999734 magnetization augmentation part 9.1436875 magnetization Broyden mixing: rms(total) = 0.19575E-02 rms(broyden)= 0.19557E-02 rms(prec ) = 0.24333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3059 4.3066 2.5657 2.5657 1.3583 1.3583 1.1115 1.1115 0.9941 0.9941 0.2857 0.4052 0.9356 0.8336 0.8336 0.5813 0.6531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36782.86157119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42165327 PAW double counting = 35035.00087455 -34365.44451554 entropy T*S EENTRO = -0.01865437 eigenvalues EBANDS = -2571.46849994 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27141663 eV energy without entropy = -444.25276226 energy(sigma->0) = -444.26519851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6787101E-03 (-0.7636287E-05) number of electron 325.9999734 magnetization augmentation part 9.1436921 magnetization Broyden mixing: rms(total) = 0.16540E-02 rms(broyden)= 0.16536E-02 rms(prec ) = 0.18880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3747 5.1676 2.7138 2.4037 1.9484 1.1266 1.1266 1.2605 1.2605 0.9691 0.9691 0.2857 0.4052 0.8889 0.8081 0.8081 0.6465 0.5812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36783.09507381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42432914 PAW double counting = 35036.03124121 -34366.47471738 entropy T*S EENTRO = -0.01865264 eigenvalues EBANDS = -2571.23851845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27209534 eV energy without entropy = -444.25344270 energy(sigma->0) = -444.26587779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2298261E-03 (-0.7575897E-05) number of electron 325.9999734 magnetization augmentation part 9.1440369 magnetization Broyden mixing: rms(total) = 0.23721E-02 rms(broyden)= 0.23706E-02 rms(prec ) = 0.26192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 6.0626 2.9400 2.2415 2.2415 1.2675 1.2675 1.0265 1.0265 1.0181 1.0181 0.2857 0.4052 0.8727 0.8727 0.8301 0.8301 0.5813 0.6451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36783.14677001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42106058 PAW double counting = 35034.66775255 -34365.11032553 entropy T*S EENTRO = -0.01862159 eigenvalues EBANDS = -2571.18471776 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27232517 eV energy without entropy = -444.25370357 energy(sigma->0) = -444.26611797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.8969356E-04 (-0.1077020E-05) number of electron 325.9999734 magnetization augmentation part 9.1437040 magnetization Broyden mixing: rms(total) = 0.13056E-02 rms(broyden)= 0.13024E-02 rms(prec ) = 0.14336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4514 6.4351 2.9972 2.2548 2.2548 1.5510 1.5510 1.0308 1.0308 1.2207 0.9931 0.9931 0.2857 0.4052 0.8560 0.8560 0.8169 0.8169 0.5813 0.6460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36783.14909642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41989731 PAW double counting = 35035.18382702 -34365.62618567 entropy T*S EENTRO = -0.01867333 eigenvalues EBANDS = -2571.18148037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27241486 eV energy without entropy = -444.25374153 energy(sigma->0) = -444.26619042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1328 total energy-change (2. order) :-0.7196452E-04 (-0.1739926E-05) number of electron 325.9999734 magnetization augmentation part 9.1434472 magnetization Broyden mixing: rms(total) = 0.56329E-03 rms(broyden)= 0.55539E-03 rms(prec ) = 0.60723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 6.7763 3.2077 2.3762 2.1054 1.4726 1.4726 1.3023 0.9703 0.9703 1.0442 1.0442 0.9634 0.9634 0.2857 0.4052 0.8088 0.8088 0.5813 0.6447 0.8232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36783.16766087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42021399 PAW double counting = 35035.16863879 -34365.61100572 entropy T*S EENTRO = -0.01871801 eigenvalues EBANDS = -2571.16325160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27248682 eV energy without entropy = -444.25376882 energy(sigma->0) = -444.26624749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3069780E-04 (-0.3328253E-06) number of electron 325.9999734 magnetization augmentation part 9.1432489 magnetization Broyden mixing: rms(total) = 0.30794E-03 rms(broyden)= 0.30263E-03 rms(prec ) = 0.33276E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4976 7.2303 3.1980 2.6762 2.0733 1.8026 1.4167 1.4167 0.9886 0.9886 1.3434 0.2857 0.4052 0.9957 0.9957 1.0045 1.0045 0.8156 0.8156 0.5813 0.6446 0.7676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36783.18776038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42088997 PAW double counting = 35035.83113607 -34366.27378320 entropy T*S EENTRO = -0.01873747 eigenvalues EBANDS = -2571.14355911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27251752 eV energy without entropy = -444.25378005 energy(sigma->0) = -444.26627170 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.2321074E-04 (-0.3156065E-06) number of electron 325.9999734 magnetization augmentation part 9.1431345 magnetization Broyden mixing: rms(total) = 0.21439E-03 rms(broyden)= 0.21359E-03 rms(prec ) = 0.23572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4746 7.2561 3.3157 2.7110 2.2530 1.7525 1.4923 1.4923 0.9736 0.9736 0.2857 0.4052 1.0708 1.0085 1.0085 0.9373 0.9373 0.8637 0.8637 0.8067 0.8067 0.5813 0.6454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36783.20567877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42144810 PAW double counting = 35035.77244162 -34366.21515049 entropy T*S EENTRO = -0.01873765 eigenvalues EBANDS = -2571.12616013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27254073 eV energy without entropy = -444.25380308 energy(sigma->0) = -444.26629485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7238570E-05 (-0.8805097E-07) number of electron 325.9999734 magnetization augmentation part 9.1431345 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22068.21742239 -Hartree energ DENC = -36783.20620640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42121560 PAW double counting = 35035.61644726 -34366.05906430 entropy T*S EENTRO = -0.01873438 eigenvalues EBANDS = -2571.12550234 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27254797 eV energy without entropy = -444.25381359 energy(sigma->0) = -444.26630318 -------------------------------------------------------------------------------------------------------- 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 -89.5859 2 -89.6247 3 -89.5851 4 -89.5946 5 -89.7301 6 -89.7345 7 -89.4522 8 -89.9275 9 -89.4526 10 -89.9221 11 -90.5704 12 -89.5529 13 -89.5976 14 -89.5589 15 -89.6408 16 -89.7127 17 -89.6982 18 -89.5688 19 -89.9187 20 -89.5692 21 -89.9278 22 -89.5820 23 -89.6302 24 -89.5837 25 -89.5986 26 -89.8553 27 -89.7086 28 -89.4302 29 -89.9291 30 -89.4520 31 -89.9186 32 -89.5553 33 -89.5991 34 -89.5570 35 -89.6367 36 -89.6497 37 -89.8309 38 -89.5872 39 -89.9167 40 -89.5946 41 -89.9258 42 -90.4879 43 -76.6038 44 -76.6046 45 -76.7254 46 -76.7321 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EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 28010.27496-33455.07493 27512.95182 93.52668 -94.12510 -133.90509 Hartree 32449.66253-27192.51605 31526.09548 78.79794 -95.27158 -85.24522 E(xc) -1327.94918 -1329.64123 -1327.39437 0.09636 0.04192 -0.21698 Local -64711.76729 56370.17886-63265.77942 -184.38914 194.26369 196.50703 n-local 896.75994 909.83370 909.87544 -2.72622 1.05066 0.66622 augment -25.83690 -17.70985 -26.32254 1.39073 -1.00293 5.00224 Kinetic 4559.96794 4554.43862 4507.40575 14.05832 -6.34221 15.66366 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.3313438 -15.9342226 -18.6111875 0.7546640 -1.3855415 -1.5281454 in kB -3.2994323 -12.1380087 -14.1772060 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-0.160871 0.78849 13.61031 3.33827 0.002025 -0.061084 0.046990 6.51698 11.61772 0.69828 -0.000705 -0.064950 0.049666 6.47319 5.80283 4.79098 0.004122 0.009411 -0.017340 0.76311 11.61257 2.09415 -0.024928 -0.042457 -0.045231 0.72548 5.78439 3.40400 0.001958 0.011256 0.024579 2.57910 16.61001 5.70412 0.022399 0.114140 -0.431872 6.50242 7.78904 6.11700 0.004789 0.001175 0.021410 6.50678 9.71263 10.17805 0.016909 0.024053 -0.033226 0.75617 7.79838 7.51635 0.001889 0.003904 -0.011821 0.76159 9.77867 8.80052 -0.013874 -0.026043 0.029128 6.51941 13.61030 10.28110 0.010254 -0.038989 -0.086507 0.77299 13.72705 8.91007 -0.108428 -1.398037 0.837726 6.51481 11.75339 6.10258 0.001558 -0.021108 -0.049009 6.47369 5.78313 10.21590 0.001506 0.009497 -0.024949 0.75771 11.77626 7.51349 -0.008128 0.004837 0.034392 0.72707 5.80362 8.83194 0.002030 0.019412 0.011887 2.66744 7.77295 0.68509 -0.000688 -0.005478 0.009507 2.66948 9.75817 4.82227 0.016655 -0.052774 -0.067221 4.58372 7.77104 2.09037 -0.000491 0.021095 0.000249 4.58759 9.70283 3.44302 0.005533 0.028978 0.028969 2.71981 13.63887 4.68061 -0.013215 -0.030918 -0.018232 4.64835 13.61543 3.33419 -0.017268 -0.016982 0.078536 2.67864 11.60548 0.71554 0.016946 -0.051570 0.071870 2.64204 5.80022 4.79022 0.002100 0.012946 -0.016189 4.60388 11.61592 2.09262 0.028845 -0.047373 -0.064395 4.55762 5.78572 3.40356 -0.003180 0.008112 0.026432 2.67054 7.78922 6.11404 -0.001300 -0.014143 0.020946 2.67503 9.71201 10.18180 -0.008107 0.004913 -0.032993 4.58595 7.79473 7.51587 -0.003815 -0.019115 -0.026592 4.58967 9.76776 8.80123 0.012234 -0.033682 0.047467 2.66466 13.58886 10.30903 0.012764 -0.079519 -0.117341 4.57422 13.64006 8.94541 0.061154 -0.320151 0.173709 2.67276 11.74231 6.10995 -0.005927 -0.053335 -0.030132 2.64227 5.78251 10.21683 0.000886 0.010173 -0.021697 4.59386 11.74546 7.49811 0.011658 0.022655 0.066814 4.55796 5.80298 8.83112 -0.004277 0.005724 0.021217 4.59561 16.64701 8.05251 0.012117 0.114931 0.165971 2.73630 14.99024 5.63139 -0.006374 0.263637 0.078038 0.85412 14.93590 2.30296 -0.001305 0.024291 -0.031811 2.55881 4.50188 5.86586 0.007337 0.000723 0.015454 0.64102 4.47548 2.34121 0.006577 -0.003814 -0.013012 2.77393 14.90943 0.50213 0.020174 0.078036 0.067273 0.95105 15.11578 8.11548 -1.569710 2.532867 -0.913548 2.55763 4.47569 0.44450 0.006315 -0.006745 0.014622 0.64320 4.51394 7.74612 0.008270 -0.003825 -0.013526 6.50054 15.05840 5.65991 0.150383 0.380131 0.155924 4.70320 14.93339 2.29262 0.018434 0.024401 -0.020221 6.38919 4.50664 5.86869 0.006289 -0.007345 0.013526 4.47406 4.47702 2.34097 0.004028 -0.012692 -0.014337 6.60030 14.93251 0.48105 0.044966 0.063421 0.025732 4.55638 15.02368 8.06560 -0.056639 0.306008 -0.178994 6.39004 4.47686 0.44402 0.003950 -0.006890 0.014600 4.47389 4.51166 7.74770 0.007536 -0.008225 -0.014474 0.09057 15.02040 1.64809 -0.017280 0.033025 -0.012422 7.14990 4.42458 6.52115 -0.002012 -0.001395 -0.002238 1.39954 4.38900 1.68858 -0.001876 -0.002004 0.002355 2.00959 15.02804 1.14856 -0.026083 0.023495 0.030832 0.15468 15.75562 8.00380 1.505681 -1.126926 0.161314 7.14814 4.39119 1.09744 -0.002980 -0.002422 -0.002141 1.40456 4.42820 7.09475 -0.004532 -0.000396 0.005422 7.21664 15.73383 5.62419 -0.177826 -0.119747 -0.021776 3.92999 15.02615 1.64914 -0.010381 0.018072 -0.006728 3.31890 4.41894 6.51880 -0.004352 0.001972 -0.003648 5.23217 4.39098 1.68799 0.000134 -0.003408 -0.000088 5.83843 15.03720 1.13707 -0.030111 0.002849 0.004559 3.31585 4.38992 1.09755 -0.000882 -0.002102 -0.000844 5.23502 4.42769 7.09590 -0.002493 -0.001530 0.002614 3.47805 18.33462 6.94452 -0.006651 -0.367756 0.050750 3.51550 17.28064 6.93168 -0.112756 0.366823 -0.199182 6.13052 17.06943 7.81769 0.201586 -0.064279 -0.107645 2.87034 17.23948 4.25447 0.095486 -0.183400 0.292174 4.30334 17.23880 9.50661 -0.068764 -0.095377 0.090366 1.00262 16.94326 5.87366 -0.067868 -0.106357 0.075971 3.37846 20.06160 7.08692 -0.024118 0.032238 0.025114 4.39483 19.82029 5.82887 0.083564 0.145848 -0.100987 ----------------------------------------------------------------------------------- total drift: 0.017991 -0.008572 -0.019773 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2725479720 eV energy without entropy= -444.2538135872 energy(sigma->0) = -444.26630318 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.923 0.060 1.707 3 0.724 0.925 0.057 1.706 4 0.723 0.930 0.062 1.716 5 0.704 0.930 0.168 1.801 6 0.709 0.931 0.152 1.793 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.941 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.627 0.950 0.477 2.054 12 0.725 0.926 0.057 1.708 13 0.723 0.929 0.062 1.714 14 0.725 0.924 0.057 1.706 15 0.724 0.921 0.060 1.704 16 0.710 0.929 0.152 1.790 17 0.707 0.946 0.185 1.837 18 0.725 0.920 0.056 1.701 19 0.706 0.918 0.149 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.928 0.061 1.713 26 0.705 0.922 0.166 1.793 27 0.709 0.930 0.153 1.792 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.722 31 0.706 0.917 0.148 1.772 32 0.725 0.926 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.936 0.154 1.800 37 0.705 0.925 0.171 1.802 38 0.724 0.925 0.057 1.706 39 0.706 0.918 0.149 1.772 40 0.724 0.922 0.056 1.703 41 0.706 0.916 0.148 1.770 42 0.629 0.963 0.492 2.084 43 1.236 2.975 0.005 4.216 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.247 2.933 0.010 4.190 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.191 56 1.235 2.983 0.005 4.224 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.134 0.004 0.000 0.138 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.137 0.006 0.000 0.143 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 0.141 0.004 0.000 0.145 74 0.960 2.263 0.008 3.231 75 1.472 3.755 0.005 5.232 76 1.474 3.746 0.006 5.226 77 1.474 3.751 0.006 5.231 78 1.471 3.756 0.005 5.232 79 1.503 3.557 0.004 5.064 80 1.505 3.547 0.004 5.055 -------------------------------------------------- tot 61.81 110.44 5.04 177.30 total amount of memory used by VASP MPI-rank0 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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): 766.466 User time (sec): 764.778 System time (sec): 1.688 Elapsed time (sec): 766.508 Maximum memory used (kb): 1595772. Average memory used (kb): N/A Minor page faults: 177039 Major page faults: 0 Voluntary context switches: 7891