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 20:03:56 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 2.36 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 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 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- 33 2.36 14 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 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 2.38 15 2.38 17 2.39 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 2.36 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 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 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 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.358 0.592 0.520- 11 1.63 26 1.65 44 0.111 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 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.121 0.598 0.748- 63 0.97 17 1.66 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 0.98 5 1.66 52 0.614 0.590 0.211- 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 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.594 0.744- 42 1.63 37 1.65 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 0.023 0.622 0.738- 48 0.97 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 0.98 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 1.04 74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69 75 0.802 0.674 0.721- 42 1.61 76 0.376 0.680 0.392- 11 1.59 77 0.561 0.681 0.877- 42 1.60 78 0.132 0.669 0.543- 11 1.62 79 0.439 0.792 0.655- 80 1.64 80 0.573 0.782 0.540- 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) 0.848243950 0.306941550 0.063215510 0.848525880 0.385172680 0.444832820 0.098112160 0.306888560 0.193073570 0.098314510 0.383162130 0.317925690 0.854715510 0.540900260 0.435616590 0.103007640 0.537300680 0.308095440 0.850151360 0.458529500 0.064746270 0.844707360 0.229119640 0.442049340 0.099403910 0.458405020 0.193048600 0.094643930 0.228399790 0.314168160 0.337412940 0.656266310 0.525180840 0.848490210 0.307541700 0.564484700 0.849185900 0.383496260 0.939055700 0.098587830 0.307892610 0.693512010 0.099285130 0.386006610 0.812168870 0.850431050 0.537264350 0.948697950 0.100279450 0.541144660 0.823366810 0.850089270 0.464029960 0.562866270 0.844745830 0.228343840 0.942622480 0.098860130 0.464843660 0.693237540 0.094827140 0.229170350 0.814985990 0.348050860 0.306894650 0.063249390 0.348488880 0.385121800 0.444625020 0.598134800 0.306866370 0.192910660 0.598713760 0.383137560 0.317784420 0.354836890 0.538783450 0.432407850 0.606278460 0.537610780 0.307931680 0.349624220 0.458124550 0.066269200 0.344737980 0.229009650 0.441975060 0.600776100 0.458550750 0.193008210 0.594699950 0.228435970 0.314105540 0.348407390 0.307492280 0.564260050 0.349010750 0.383455270 0.939387470 0.598375300 0.307718350 0.693408630 0.599011640 0.385590750 0.812314450 0.348047110 0.536518460 0.950883130 0.597284440 0.538549070 0.825322060 0.348909160 0.463510550 0.563607880 0.344731240 0.228316250 0.942714240 0.599609370 0.463804090 0.692169160 0.594710010 0.229117220 0.814961170 0.600259870 0.657814150 0.742949520 0.357518590 0.592353320 0.519671490 0.111499720 0.589708040 0.212415090 0.333865320 0.177757050 0.541313340 0.083615970 0.176717740 0.216018610 0.361941710 0.588742060 0.046428020 0.120814310 0.597866480 0.747816390 0.333711370 0.176712030 0.041050520 0.083896510 0.178232700 0.714761390 0.848111780 0.594825900 0.522227200 0.613910310 0.589570500 0.211304930 0.833729820 0.177939230 0.541570330 0.583810920 0.176749280 0.215971100 0.861651870 0.589593240 0.044406410 0.593789130 0.593613080 0.743672040 0.833831360 0.176758400 0.041008240 0.583781960 0.178134580 0.714895560 0.011738740 0.593167930 0.152001470 0.932997540 0.174690240 0.601757960 0.182603840 0.173280580 0.155821180 0.261994600 0.593406220 0.106122300 0.022731590 0.621974570 0.737970350 0.932758340 0.173366290 0.101290050 0.183241560 0.174832790 0.654684050 0.941604420 0.621223750 0.519239440 0.512808620 0.593329340 0.151973810 0.433041200 0.174469770 0.601541380 0.682751890 0.173342650 0.155726080 0.761845950 0.593674260 0.104873830 0.432677040 0.173308180 0.101282400 0.683106380 0.174815540 0.654772040 0.454061460 0.724016010 0.640966320 0.459761900 0.682927390 0.638255780 0.801535420 0.673802570 0.721015940 0.375682990 0.680420240 0.392133160 0.560722990 0.680585870 0.877478180 0.131740680 0.668928850 0.542707260 0.439054970 0.792232260 0.655317570 0.573380590 0.782123270 0.539594240 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) 0.84824395 0.30694155 0.06321551 0.84852588 0.38517268 0.44483282 0.09811216 0.30688856 0.19307357 0.09831451 0.38316213 0.31792569 0.85471551 0.54090026 0.43561659 0.10300764 0.53730068 0.30809544 0.85015136 0.45852950 0.06474627 0.84470736 0.22911964 0.44204934 0.09940391 0.45840502 0.19304860 0.09464393 0.22839979 0.31416816 0.33741294 0.65626631 0.52518084 0.84849021 0.30754170 0.56448470 0.84918590 0.38349626 0.93905570 0.09858783 0.30789261 0.69351201 0.09928513 0.38600661 0.81216887 0.85043105 0.53726435 0.94869795 0.10027945 0.54114466 0.82336681 0.85008927 0.46402996 0.56286627 0.84474583 0.22834384 0.94262248 0.09886013 0.46484366 0.69323754 0.09482714 0.22917035 0.81498599 0.34805086 0.30689465 0.06324939 0.34848888 0.38512180 0.44462502 0.59813480 0.30686637 0.19291066 0.59871376 0.38313756 0.31778442 0.35483689 0.53878345 0.43240785 0.60627846 0.53761078 0.30793168 0.34962422 0.45812455 0.06626920 0.34473798 0.22900965 0.44197506 0.60077610 0.45855075 0.19300821 0.59469995 0.22843597 0.31410554 0.34840739 0.30749228 0.56426005 0.34901075 0.38345527 0.93938747 0.59837530 0.30771835 0.69340863 0.59901164 0.38559075 0.81231445 0.34804711 0.53651846 0.95088313 0.59728444 0.53854907 0.82532206 0.34890916 0.46351055 0.56360788 0.34473124 0.22831625 0.94271424 0.59960937 0.46380409 0.69216916 0.59471001 0.22911722 0.81496117 0.60025987 0.65781415 0.74294952 0.35751859 0.59235332 0.51967149 0.11149972 0.58970804 0.21241509 0.33386532 0.17775705 0.54131334 0.08361597 0.17671774 0.21601861 0.36194171 0.58874206 0.04642802 0.12081431 0.59786648 0.74781639 0.33371137 0.17671203 0.04105052 0.08389651 0.17823270 0.71476139 0.84811178 0.59482590 0.52222720 0.61391031 0.58957050 0.21130493 0.83372982 0.17793923 0.54157033 0.58381092 0.17674928 0.21597110 0.86165187 0.58959324 0.04440641 0.59378913 0.59361308 0.74367204 0.83383136 0.17675840 0.04100824 0.58378196 0.17813458 0.71489556 0.01173874 0.59316793 0.15200147 0.93299754 0.17469024 0.60175796 0.18260384 0.17328058 0.15582118 0.26199460 0.59340622 0.10612230 0.02273159 0.62197457 0.73797035 0.93275834 0.17336629 0.10129005 0.18324156 0.17483279 0.65468405 0.94160442 0.62122375 0.51923944 0.51280862 0.59332934 0.15197381 0.43304120 0.17446977 0.60154138 0.68275189 0.17334265 0.15572608 0.76184595 0.59367426 0.10487383 0.43267704 0.17330818 0.10128240 0.68310638 0.17481554 0.65477204 0.45406146 0.72401601 0.64096632 0.45976190 0.68292739 0.63825578 0.80153542 0.67380257 0.72101594 0.37568299 0.68042024 0.39213316 0.56072299 0.68058587 0.87747818 0.13174068 0.66892885 0.54270726 0.43905497 0.79223226 0.65531757 0.57338059 0.78212327 0.53959424 position of ions in cartesian coordinates (Angst): 6.50017821 7.77366308 0.68508292 6.50233867 9.75496033 4.82076893 0.75184329 7.77232105 2.09238848 0.75339392 9.70404074 3.44544336 6.54977042 13.69894816 4.72089025 0.78935785 13.60778448 3.33891039 6.51479489 11.61280982 0.70167216 6.47307697 5.80272983 4.79060363 0.76174210 11.60965722 2.09211787 0.72526590 5.78449876 3.40472203 2.58562910 16.62073182 5.69152131 6.50206533 7.78886260 6.11746746 6.50739647 9.71250298 10.17679078 0.75548840 7.79774982 7.51576997 0.76083188 9.77608061 8.80168521 6.51693818 13.60686438 10.28128635 0.76845145 13.70513789 8.92304020 6.51431908 11.75211557 6.09992811 6.47337177 5.78308176 10.21544490 0.75757506 11.77272350 7.51279546 0.72666986 5.80401412 8.83221507 2.66714855 7.77247528 0.68545008 2.67050514 9.75367173 4.81851694 4.58356679 7.77175906 2.09062298 4.58800341 9.70341847 3.44391238 2.71915057 13.64533741 4.68611630 4.64597247 13.61563814 3.33713568 2.67920536 11.60255398 0.71817655 2.64176161 5.79994420 4.78979864 4.60380733 11.61334800 2.09168015 4.55724519 5.78541506 3.40404340 2.66988067 7.78761098 6.11503287 2.67450428 9.71146486 10.18038625 4.58540976 7.79333648 7.51464961 4.59028610 9.76554845 8.80326290 2.66711981 13.58797382 10.30496771 4.57705039 13.63940146 8.94422975 2.67372578 11.73896089 6.10796513 2.64170997 5.78238301 10.21643932 4.59486656 11.74639514 7.50121715 4.55732228 5.80266854 8.83194609 4.59985141 16.65993273 8.05153712 2.73970071 15.00205865 5.63181505 0.85443350 14.93506376 2.30199756 2.55844333 4.50191060 5.86635341 0.64075754 4.47558883 2.34104984 2.77359552 14.91059916 0.50315252 0.92581214 15.14168605 8.10428065 2.55726360 4.47544421 0.44487516 0.64290735 4.51395701 7.74605502 6.49916538 15.06467971 5.65951195 4.70445610 14.93158040 2.28996647 6.38895498 4.50652453 5.86913847 4.47380146 4.47638762 2.34053496 6.60292444 14.93215631 0.48124381 4.55026548 15.03396359 8.05936725 6.38973309 4.47661859 0.44441696 4.47357954 4.51147200 7.74750906 0.08995514 15.02268963 1.64727945 7.14965345 4.42423996 6.52140747 1.39931149 4.38853863 1.68867464 2.00769082 15.02872461 1.15007496 0.17419445 15.75225235 7.99757656 7.14782044 4.39070933 1.09770661 1.40419840 4.42785021 7.09498127 7.21560883 15.73323694 5.62713281 3.92970374 15.02677753 1.64697969 3.31843802 4.41865629 6.51906034 5.23199601 4.39011062 1.68764402 5.83810170 15.03551304 1.13654496 3.31564743 4.38923763 1.09762370 5.23471250 4.42741333 7.09593484 3.47951837 18.33657427 6.94631866 3.52320142 17.29595566 6.91694383 6.14224608 17.06485865 7.81383721 2.87889632 17.23245908 4.24964901 4.29687634 17.23665386 9.50945918 1.00954200 16.94142584 5.88145968 3.36452214 20.06423266 7.10184689 4.39387280 19.80821036 5.84772307 -------------------------------------------------------------------------------------------------------- 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 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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 2345 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) : 0.2096952E+04 (-0.1159958E+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 = 22051.69937953 -Hartree energ DENC = -36234.64981744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78473393 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02622965 eigenvalues EBANDS = -529.99572156 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.95215700 eV energy without entropy = 2096.92592735 energy(sigma->0) = 2096.94341378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2236659E+04 (-0.2149519E+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 = 22051.69937953 -Hartree energ DENC = -36234.64981744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78473393 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00375961 eigenvalues EBANDS = -2766.63234381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.70693529 eV energy without entropy = -139.71069490 energy(sigma->0) = -139.70818849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3221392E+03 (-0.3184131E+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 = 22051.69937953 -Hartree energ DENC = -36234.64981744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78473393 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00634897 eigenvalues EBANDS = -3088.77412973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.84613185 eV energy without entropy = -461.85248082 energy(sigma->0) = -461.84824817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1372359E+02 (-0.1351075E+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 = 22051.69937953 -Hartree energ DENC = -36234.64981744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78473393 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02597342 eigenvalues EBANDS = -3102.46539783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.56972234 eV energy without entropy = -475.54374892 energy(sigma->0) = -475.56106453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.5194826E+00 (-0.5190817E+00) number of electron 325.9999676 magnetization augmentation part 12.3512127 magnetization Broyden mixing: rms(total) = 0.43400E+01 rms(broyden)= 0.43369E+01 rms(prec ) = 0.45459E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36234.64981744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78473393 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02761507 eigenvalues EBANDS = -3102.98323876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.08920492 eV energy without entropy = -476.06158986 energy(sigma->0) = -476.07999990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1919255E+02 (-0.1957131E+02) number of electron 325.9999689 magnetization augmentation part 7.8807957 magnetization Broyden mixing: rms(total) = 0.41050E+01 rms(broyden)= 0.41031E+01 rms(prec ) = 0.45039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5404 0.5404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36621.28090335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10850431 PAW double counting = 19962.21324537 -19293.83655811 entropy T*S EENTRO = 0.01956201 eigenvalues EBANDS = -2717.70175587 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.89665191 eV energy without entropy = -456.91621392 energy(sigma->0) = -456.90317258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.4703309E+01 (-0.4240602E+01) number of electron 325.9999717 magnetization augmentation part 9.6043515 magnetization Broyden mixing: rms(total) = 0.21949E+01 rms(broyden)= 0.21923E+01 rms(prec ) = 0.23362E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7630 1.1621 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36660.07710902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51995945 PAW double counting = 23594.02104080 -22923.60336790 entropy T*S EENTRO = -0.02076243 eigenvalues EBANDS = -2674.61435747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.19334283 eV energy without entropy = -452.17258041 energy(sigma->0) = -452.18642203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6841906E+01 (-0.9692637E+00) number of electron 325.9999722 magnetization augmentation part 9.3274948 magnetization Broyden mixing: rms(total) = 0.10479E+01 rms(broyden)= 0.10445E+01 rms(prec ) = 0.10978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9828 0.3779 0.9472 1.6233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36704.84473010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.36677067 PAW double counting = 29108.80704419 -28439.32733534 entropy T*S EENTRO = -0.07091567 eigenvalues EBANDS = -2626.86352420 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35143671 eV energy without entropy = -445.28052104 energy(sigma->0) = -445.32779816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1331367E+00 (-0.7702831E+00) number of electron 325.9999728 magnetization augmentation part 8.9606222 magnetization Broyden mixing: rms(total) = 0.88963E+00 rms(broyden)= 0.88368E+00 rms(prec ) = 0.92082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9131 1.6380 0.3967 0.9405 0.6771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36733.17335797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.63772196 PAW double counting = 33380.03754198 -32711.06881597 entropy T*S EENTRO = 0.00324077 eigenvalues EBANDS = -2602.23588451 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21830000 eV energy without entropy = -445.22154076 energy(sigma->0) = -445.21938025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.7325012E+00 (-0.7901004E-01) number of electron 325.9999726 magnetization augmentation part 8.9655571 magnetization Broyden mixing: rms(total) = 0.62709E+00 rms(broyden)= 0.62633E+00 rms(prec ) = 0.65984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1841 1.9828 1.9828 0.9970 0.3872 0.5705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36742.51794251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.32486697 PAW double counting = 33966.39000457 -33297.19888144 entropy T*S EENTRO = 0.01977198 eigenvalues EBANDS = -2593.08487213 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48579881 eV energy without entropy = -444.50557079 energy(sigma->0) = -444.49238947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2521950E+01 (-0.2908711E+01) number of electron 325.9999713 magnetization augmentation part 9.7540207 magnetization Broyden mixing: rms(total) = 0.14174E+01 rms(broyden)= 0.14073E+01 rms(prec ) = 0.15492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 2.2094 1.0883 1.0883 0.3711 0.5478 0.5478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36764.62601022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.09002203 PAW double counting = 34444.23002578 -33774.43084926 entropy T*S EENTRO = -0.00582914 eigenvalues EBANDS = -2574.84636146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.00774853 eV energy without entropy = -447.00191939 energy(sigma->0) = -447.00580548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.2752679E+01 (-0.9667518E-01) number of electron 325.9999720 magnetization augmentation part 9.3864714 magnetization Broyden mixing: rms(total) = 0.48513E+00 rms(broyden)= 0.48255E+00 rms(prec ) = 0.53919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 2.3197 0.9839 0.9839 0.3802 0.6744 0.6744 0.6915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36761.76586693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02255972 PAW double counting = 35057.78508399 -34388.33008956 entropy T*S EENTRO = -0.06721511 eigenvalues EBANDS = -2575.48079561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25506977 eV energy without entropy = -444.18785465 energy(sigma->0) = -444.23266473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.1363217E+00 (-0.1604027E+00) number of electron 325.9999727 magnetization augmentation part 8.9845882 magnetization Broyden mixing: rms(total) = 0.40778E+00 rms(broyden)= 0.39648E+00 rms(prec ) = 0.43192E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9825 2.3672 1.7467 0.8592 0.8592 0.6072 0.3847 0.5179 0.5179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36762.46689775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34994575 PAW double counting = 35273.73686965 -34604.38075203 entropy T*S EENTRO = 0.00913329 eigenvalues EBANDS = -2575.22094414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39139149 eV energy without entropy = -444.40052478 energy(sigma->0) = -444.39443592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.3345499E-01 (-0.8813988E-01) number of electron 325.9999724 magnetization augmentation part 9.1637393 magnetization Broyden mixing: rms(total) = 0.73449E-01 rms(broyden)= 0.69487E-01 rms(prec ) = 0.79404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9785 2.2119 2.2119 0.8959 0.8959 0.5232 0.5232 0.6618 0.3875 0.4949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36764.69423694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29692497 PAW double counting = 35137.19425806 -34467.69342371 entropy T*S EENTRO = -0.02205008 eigenvalues EBANDS = -2573.02066254 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35793651 eV energy without entropy = -444.33588643 energy(sigma->0) = -444.35058648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1616372E-01 (-0.2453805E-02) number of electron 325.9999723 magnetization augmentation part 9.2019108 magnetization Broyden mixing: rms(total) = 0.12246E+00 rms(broyden)= 0.12210E+00 rms(prec ) = 0.13604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0732 2.5771 2.5771 1.0706 0.9721 0.9721 0.5033 0.5033 0.3856 0.5853 0.5853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36764.11885820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23878984 PAW double counting = 35020.01145310 -34350.45093467 entropy T*S EENTRO = -0.03084165 eigenvalues EBANDS = -2573.60496238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37410022 eV energy without entropy = -444.34325857 energy(sigma->0) = -444.36381967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.1013760E-01 (-0.4822527E-03) number of electron 325.9999724 magnetization augmentation part 9.1575144 magnetization Broyden mixing: rms(total) = 0.26759E-01 rms(broyden)= 0.25382E-01 rms(prec ) = 0.28903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.6403 2.4526 1.5855 0.9981 0.8891 0.8891 0.5028 0.5028 0.3856 0.5904 0.5904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36765.15727633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33750572 PAW double counting = 34941.14675917 -34271.57285223 entropy T*S EENTRO = -0.01837077 eigenvalues EBANDS = -2572.68098192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36396262 eV energy without entropy = -444.34559185 energy(sigma->0) = -444.35783903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6656001E-02 (-0.5083944E-03) number of electron 325.9999725 magnetization augmentation part 9.1309058 magnetization Broyden mixing: rms(total) = 0.30484E-01 rms(broyden)= 0.29791E-01 rms(prec ) = 0.32899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0621 2.7108 2.6654 1.5316 1.0032 0.8783 0.8783 0.5037 0.5037 0.3857 0.5786 0.5786 0.5278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36765.72762917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39417541 PAW double counting = 34954.57485829 -34285.01735494 entropy T*S EENTRO = -0.02049551 eigenvalues EBANDS = -2572.15542644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37061862 eV energy without entropy = -444.35012311 energy(sigma->0) = -444.36378678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1582019E-02 (-0.8582936E-04) number of electron 325.9999725 magnetization augmentation part 9.1292230 magnetization Broyden mixing: rms(total) = 0.33696E-01 rms(broyden)= 0.33653E-01 rms(prec ) = 0.37010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0814 2.9993 2.5651 1.6224 0.8955 0.8955 0.8950 0.8110 0.8110 0.3856 0.5819 0.5819 0.5070 0.5070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36765.69430034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38492680 PAW double counting = 34928.54842590 -34258.98289906 entropy T*S EENTRO = -0.02101057 eigenvalues EBANDS = -2572.18859710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37220064 eV energy without entropy = -444.35119007 energy(sigma->0) = -444.36519712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.8614690E-03 (-0.1720804E-04) number of electron 325.9999725 magnetization augmentation part 9.1274662 magnetization Broyden mixing: rms(total) = 0.39412E-01 rms(broyden)= 0.39400E-01 rms(prec ) = 0.43301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 3.0924 2.5541 1.7979 1.3495 1.3495 0.8755 0.8755 0.8626 0.8626 0.5050 0.5050 0.3856 0.5957 0.5957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36765.88618808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38818667 PAW double counting = 34912.81450228 -34243.24600106 entropy T*S EENTRO = -0.02173574 eigenvalues EBANDS = -2572.00307993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37306211 eV energy without entropy = -444.35132637 energy(sigma->0) = -444.36581686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1474077E-02 (-0.1105751E-03) number of electron 325.9999724 magnetization augmentation part 9.1462593 magnetization Broyden mixing: rms(total) = 0.53561E-02 rms(broyden)= 0.39322E-02 rms(prec ) = 0.51679E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2157 3.7076 2.6389 2.3519 1.1917 1.1917 1.0685 1.0685 0.8431 0.8431 0.5052 0.5052 0.3856 0.7459 0.5941 0.5941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36766.37862987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37390915 PAW double counting = 34896.45168870 -34226.87327494 entropy T*S EENTRO = -0.01874632 eigenvalues EBANDS = -2571.51073665 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37453618 eV energy without entropy = -444.35578987 energy(sigma->0) = -444.36828741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2396213E-02 (-0.6279659E-04) number of electron 325.9999724 magnetization augmentation part 9.1537835 magnetization Broyden mixing: rms(total) = 0.15405E-01 rms(broyden)= 0.15300E-01 rms(prec ) = 0.16912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 3.5549 2.5300 2.3610 1.1486 1.1486 1.1667 1.1667 0.8398 0.8398 0.5051 0.5051 0.3856 0.6452 0.6452 0.5806 0.5806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36766.78017416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37400416 PAW double counting = 34893.27133578 -34223.69315648 entropy T*S EENTRO = -0.01844137 eigenvalues EBANDS = -2571.11175407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37693240 eV energy without entropy = -444.35849103 energy(sigma->0) = -444.37078527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.9606285E-04 (-0.5213581E-05) number of electron 325.9999724 magnetization augmentation part 9.1535165 magnetization Broyden mixing: rms(total) = 0.14150E-01 rms(broyden)= 0.14148E-01 rms(prec ) = 0.15643E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1490 3.6794 2.4312 2.4312 1.0900 1.0900 1.2108 1.2108 0.8534 0.8534 0.5053 0.5053 0.3856 0.6980 0.5944 0.5944 0.6997 0.6997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36766.83632510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37638227 PAW double counting = 34897.93246328 -34228.35577398 entropy T*S EENTRO = -0.01846489 eigenvalues EBANDS = -2571.05637166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37683633 eV energy without entropy = -444.35837145 energy(sigma->0) = -444.37068137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1368 total energy-change (2. order) :-0.1739551E-03 (-0.2215834E-05) number of electron 325.9999724 magnetization augmentation part 9.1521088 magnetization Broyden mixing: rms(total) = 0.11805E-01 rms(broyden)= 0.11804E-01 rms(prec ) = 0.13055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 3.9954 2.6161 2.6161 1.4641 1.4641 1.2669 1.1401 1.1401 0.9063 0.9063 0.5052 0.5052 0.3856 0.7927 0.7927 0.5921 0.5921 0.7127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36766.98541517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38165035 PAW double counting = 34905.69500820 -34236.11978607 entropy T*S EENTRO = -0.01849488 eigenvalues EBANDS = -2570.91122646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37701029 eV energy without entropy = -444.35851541 energy(sigma->0) = -444.37084533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.7208013E-03 (-0.1708289E-04) number of electron 325.9999724 magnetization augmentation part 9.1476186 magnetization Broyden mixing: rms(total) = 0.37947E-02 rms(broyden)= 0.37123E-02 rms(prec ) = 0.41308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 4.6308 2.7127 2.7127 2.0113 1.3687 1.3687 1.1813 1.1813 0.5052 0.5052 0.3856 0.8327 0.8327 0.8639 0.8639 0.5919 0.5919 0.7971 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36767.43681412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39341967 PAW double counting = 34928.38002217 -34258.81126471 entropy T*S EENTRO = -0.01868452 eigenvalues EBANDS = -2570.46566332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37773109 eV energy without entropy = -444.35904657 energy(sigma->0) = -444.37150292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2938989E-03 (-0.9813905E-05) number of electron 325.9999724 magnetization augmentation part 9.1451137 magnetization Broyden mixing: rms(total) = 0.20777E-02 rms(broyden)= 0.20238E-02 rms(prec ) = 0.21627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2706 4.6970 2.7578 2.7578 2.0072 1.3033 1.3033 1.2429 1.2429 0.9024 0.9024 0.8849 0.8849 0.5052 0.5052 0.7548 0.7548 0.3856 0.5914 0.5914 0.4363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36767.53995003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39521187 PAW double counting = 34929.25897607 -34259.69131543 entropy T*S EENTRO = -0.01880872 eigenvalues EBANDS = -2570.36339249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37802499 eV energy without entropy = -444.35921627 energy(sigma->0) = -444.37175542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.5087594E-04 (-0.7077879E-06) number of electron 325.9999724 magnetization augmentation part 9.1448188 magnetization Broyden mixing: rms(total) = 0.18232E-02 rms(broyden)= 0.18141E-02 rms(prec ) = 0.19554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 4.8475 3.4005 2.4748 2.0978 1.2905 1.2905 1.2273 1.2273 1.2071 1.2071 0.5052 0.5052 0.3856 0.7481 0.7481 0.8512 0.8512 0.7806 0.7806 0.5917 0.5917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36767.52543387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39438667 PAW double counting = 34926.96196684 -34257.39413671 entropy T*S EENTRO = -0.01885605 eigenvalues EBANDS = -2570.37725649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37807587 eV energy without entropy = -444.35921982 energy(sigma->0) = -444.37179052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.5042130E-04 (-0.7189188E-06) number of electron 325.9999724 magnetization augmentation part 9.1445838 magnetization Broyden mixing: rms(total) = 0.19391E-02 rms(broyden)= 0.19353E-02 rms(prec ) = 0.21025E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 6.4975 3.0192 2.3576 2.3576 1.6152 1.6152 1.1930 1.1930 1.1961 1.1961 0.5052 0.5052 0.3856 0.8095 0.8095 0.8796 0.8796 0.5920 0.5920 0.7537 0.7626 0.7626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36767.51475622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39314223 PAW double counting = 34924.43887850 -34254.87055841 entropy T*S EENTRO = -0.01890789 eigenvalues EBANDS = -2570.38717825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37812629 eV energy without entropy = -444.35921840 energy(sigma->0) = -444.37182366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.3603291E-04 (-0.1306936E-05) number of electron 325.9999724 magnetization augmentation part 9.1451729 magnetization Broyden mixing: rms(total) = 0.91991E-03 rms(broyden)= 0.91902E-03 rms(prec ) = 0.10155E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3661 6.5746 3.0473 2.3521 2.3521 1.6457 1.6457 1.0594 1.0594 1.0607 1.0607 1.0793 1.0793 0.5052 0.5052 0.3856 0.7743 0.7743 0.9291 0.8498 0.5919 0.5919 0.7482 0.7482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36767.49114922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39067469 PAW double counting = 34919.00636594 -34249.43677750 entropy T*S EENTRO = -0.01888927 eigenvalues EBANDS = -2570.40964069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37816232 eV energy without entropy = -444.35927305 energy(sigma->0) = -444.37186590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8954146E-05 (-0.4174768E-06) number of electron 325.9999724 magnetization augmentation part 9.1451729 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22051.69937953 -Hartree energ DENC = -36767.48613475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39006003 PAW double counting = 34918.22734530 -34248.65751429 entropy T*S EENTRO = -0.01887637 eigenvalues EBANDS = -2570.41430492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37817127 eV energy without entropy = -444.35929490 energy(sigma->0) = -444.37187915 -------------------------------------------------------------------------------------------------------- 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 -89.6081 2 -89.6498 3 -89.6074 4 -89.6177 5 -89.7411 6 -89.7531 7 -89.4737 8 -89.9513 9 -89.4751 10 -89.9447 11 -90.5012 12 -89.5788 13 -89.6209 14 -89.5854 15 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-.139E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50018 7.77366 0.68508 0.001759 0.008842 0.000743 6.50234 9.75496 4.82077 -0.005637 -0.001398 -0.003743 0.75184 7.77232 2.09239 0.003297 0.004153 0.005176 0.75339 9.70404 3.44544 -0.006138 -0.003895 0.008113 6.54977 13.69895 4.72089 -0.001061 0.028117 0.028014 0.78936 13.60778 3.33891 0.011998 -0.007226 -0.006720 6.51479 11.61281 0.70167 0.003885 -0.020127 0.007198 6.47308 5.80273 4.79060 0.001628 -0.001012 0.004325 0.76174 11.60966 2.09212 -0.004935 -0.025060 -0.005298 0.72527 5.78450 3.40472 0.001325 0.000887 -0.001464 2.58563 16.62073 5.69152 -0.042762 0.017061 0.066112 6.50207 7.78886 6.11747 0.002099 0.004663 0.000825 6.50740 9.71250 10.17679 0.005038 0.000161 -0.004150 0.75549 7.79775 7.51577 0.000003 -0.000083 -0.001324 0.76083 9.77608 8.80169 -0.003752 -0.013945 0.003105 6.51694 13.60686 10.28129 -0.001523 -0.001352 0.032856 0.76845 13.70514 8.92304 0.005215 0.093162 -0.034890 6.51432 11.75212 6.09993 -0.005020 -0.009565 -0.004121 6.47337 5.78308 10.21544 0.001992 0.001753 0.000466 0.75758 11.77272 7.51280 -0.003426 -0.024822 -0.001913 0.72667 5.80401 8.83222 0.001390 0.002072 -0.005158 2.66715 7.77248 0.68545 0.000644 0.000987 -0.000072 2.67051 9.75367 4.81852 0.006491 -0.029086 -0.022632 4.58357 7.77176 2.09062 0.000582 0.010711 0.007266 4.58800 9.70342 3.44391 0.004557 0.011227 0.001722 2.71915 13.64534 4.68612 -0.009749 0.025100 0.030057 4.64597 13.61564 3.33714 -0.018501 -0.000178 0.004658 2.67921 11.60255 0.71818 0.004842 -0.020341 0.016846 2.64176 5.79994 4.78980 0.000275 -0.000365 0.003412 4.60381 11.61335 2.09168 0.011663 -0.013141 -0.011026 4.55725 5.78542 3.40404 0.001739 -0.001622 -0.002144 2.66988 7.78761 6.11503 -0.000593 -0.008010 0.004507 2.67450 9.71146 10.18039 -0.004785 -0.003516 -0.000765 4.58541 7.79334 7.51465 0.001005 -0.009941 -0.006337 4.59029 9.76555 8.80326 0.002840 -0.019095 0.012664 2.66712 13.58797 10.30497 0.033600 0.009261 0.021582 4.57705 13.63940 8.94423 0.021810 0.054434 -0.038736 2.67373 11.73896 6.10797 0.004486 -0.013533 -0.006852 2.64171 5.78238 10.21644 0.000561 -0.003437 0.002398 4.59487 11.74640 7.50122 0.004175 -0.019964 0.016316 4.55732 5.80267 8.83195 -0.000394 -0.004848 -0.002028 4.59985 16.65993 8.05154 -0.029254 0.012784 -0.036374 2.73970 15.00206 5.63182 0.019291 0.035521 -0.013288 0.85443 14.93506 2.30200 -0.013389 -0.014247 0.002500 2.55844 4.50191 5.86635 0.001486 0.005902 0.001012 0.64076 4.47559 2.34105 0.002907 0.004870 0.002258 2.77360 14.91060 0.50315 -0.006574 -0.014312 0.005039 0.92581 15.14169 8.10428 0.053277 -0.183489 0.077323 2.55726 4.47544 0.44488 0.002782 0.002131 -0.000651 0.64291 4.51396 7.74606 0.002376 0.004591 0.002141 6.49917 15.06468 5.65951 -0.014573 -0.030735 -0.028214 4.70446 14.93158 2.28997 -0.001834 -0.008080 0.004365 6.38895 4.50652 5.86914 0.002722 0.002300 -0.000664 4.47380 4.47639 2.34053 0.002384 0.002318 0.002628 6.60292 14.93216 0.48124 -0.002981 -0.000921 -0.000162 4.55027 15.03396 8.05937 -0.038536 0.001824 0.023972 6.38973 4.47662 0.44442 0.001853 0.004334 -0.001761 4.47358 4.51147 7.74751 0.002095 0.000189 0.001256 0.08996 15.02269 1.64728 -0.002569 0.017389 0.001649 7.14965 4.42424 6.52141 0.001744 -0.000968 0.000252 1.39931 4.38854 1.68867 0.001564 -0.000305 0.000786 2.00769 15.02872 1.15007 0.001230 0.006495 0.000811 0.17419 15.75225 7.99758 -0.156324 0.088910 0.003507 7.14782 4.39071 1.09771 0.000734 -0.000831 -0.000392 1.40420 4.42785 7.09498 0.001542 -0.000254 0.001321 7.21561 15.73324 5.62713 -0.017973 0.006785 -0.022098 3.92970 15.02678 1.64698 0.004232 0.006115 0.008673 3.31844 4.41866 6.51906 0.002134 0.002001 0.000519 5.23200 4.39011 1.68764 0.001019 -0.001064 0.000831 5.83810 15.03551 1.13654 0.005817 -0.000256 -0.016976 3.31565 4.38924 1.09762 0.001824 -0.000575 0.000578 5.23471 4.42741 7.09593 0.002000 -0.000960 0.000400 3.47952 18.33657 6.94632 -0.036107 0.006369 0.010672 3.52320 17.29596 6.91694 0.062242 -0.119818 0.018980 6.14225 17.06486 7.81384 0.015542 -0.020192 -0.038929 2.87890 17.23246 4.24965 0.121562 -0.001202 -0.084248 4.29688 17.23665 9.50946 -0.030096 -0.042717 0.050865 1.00954 16.94143 5.88146 -0.064214 -0.041014 -0.011371 3.36452 20.06423 7.10185 0.056739 0.053864 -0.070246 4.39387 19.80821 5.84772 0.012706 0.200221 -0.015954 ----------------------------------------------------------------------------------- total drift: 0.004852 0.005410 -0.037298 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3781712744 eV energy without entropy= -444.3592949010 energy(sigma->0) = -444.37187915 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.924 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.704 0.926 0.163 1.793 6 0.709 0.930 0.151 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.941 0.060 1.726 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.070 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.724 0.922 0.060 1.705 16 0.709 0.929 0.151 1.790 17 0.705 0.924 0.162 1.791 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.925 0.057 1.706 25 0.723 0.930 0.062 1.715 26 0.705 0.920 0.165 1.790 27 0.709 0.928 0.152 1.789 28 0.725 0.942 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.725 0.939 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 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 0.709 0.933 0.152 1.795 37 0.704 0.921 0.167 1.791 38 0.724 0.923 0.056 1.703 39 0.706 0.918 0.148 1.772 40 0.724 0.922 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.487 2.071 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.941 0.010 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.935 0.009 4.191 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 2.977 0.005 4.218 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 0.143 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 0.146 0.006 0.000 0.152 67 0.136 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 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.149 74 0.960 2.266 0.008 3.233 75 1.472 3.754 0.005 5.231 76 1.474 3.751 0.006 5.231 77 1.474 3.751 0.006 5.230 78 1.471 3.756 0.005 5.233 79 1.503 3.556 0.004 5.063 80 1.505 3.546 0.003 5.055 -------------------------------------------------- tot 61.83 110.41 5.01 177.24 total amount of memory used by VASP MPI-rank0 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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): 781.587 User time (sec): 779.803 System time (sec): 1.784 Elapsed time (sec): 781.660 Maximum memory used (kb): 1582924. Average memory used (kb): N/A Minor page faults: 175021 Major page faults: 0 Voluntary context switches: 8337