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 17:25:24 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.307 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 4 2.34 25 2.35 12 2.36 18 2.38 3 0.099 0.307 0.192- 4 2.37 1 2.37 22 2.37 10 2.39 4 0.099 0.383 0.318- 2 2.34 23 2.35 9 2.35 3 2.37 5 0.855 0.540 0.436- 51 1.68 27 2.35 6 2.36 18 2.38 6 0.103 0.537 0.308- 44 1.69 26 2.34 5 2.36 9 2.36 7 0.850 0.459 0.065- 13 2.35 9 2.35 30 2.36 16 2.38 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.100 0.459 0.192- 28 2.34 4 2.35 7 2.35 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.328 0.655 0.517- 76 1.60 43 1.61 78 1.63 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.36 14 2.36 8 2.39 13 0.849 0.384 0.938- 35 2.35 15 2.35 7 2.35 1 2.37 14 0.099 0.309 0.693- 12 2.36 32 2.36 15 2.38 21 2.40 15 0.100 0.387 0.814- 13 2.35 33 2.35 14 2.38 20 2.40 16 0.849 0.538 0.947- 55 1.69 37 2.35 17 2.36 7 2.38 17 0.104 0.542 0.825- 48 1.71 36 2.32 16 2.36 20 2.40 18 0.851 0.464 0.564- 20 2.36 40 2.36 2 2.38 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.39 20 0.099 0.466 0.692- 18 2.36 38 2.36 15 2.40 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.307 0.064- 33 2.37 24 2.37 3 2.37 39 2.39 23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.37 38 2.38 24 0.599 0.307 0.192- 22 2.37 25 2.37 1 2.37 31 2.39 25 0.599 0.383 0.319- 2 2.35 23 2.35 30 2.35 24 2.37 26 0.355 0.537 0.430- 43 1.72 6 2.34 27 2.34 38 2.36 27 0.607 0.538 0.309- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.351 0.458 0.068- 9 2.34 33 2.35 36 2.35 30 2.35 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.40 30 0.601 0.459 0.193- 28 2.35 25 2.35 7 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 34 2.36 14 2.36 23 2.37 29 2.40 33 0.350 0.384 0.939- 35 2.35 28 2.35 15 2.35 22 2.37 34 0.599 0.308 0.693- 12 2.36 32 2.36 35 2.37 41 2.40 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.37 40 2.39 36 0.348 0.536 0.951- 47 1.69 17 2.32 37 2.34 28 2.35 37 0.595 0.539 0.825- 56 1.70 36 2.34 16 2.35 40 2.39 38 0.349 0.464 0.565- 40 2.35 26 2.36 20 2.36 23 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.39 40 0.600 0.465 0.690- 38 2.35 18 2.36 37 2.39 35 2.39 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.40 42 0.608 0.659 0.734- 77 1.60 56 1.61 75 1.62 74 1.76 43 0.354 0.592 0.521- 11 1.61 26 1.72 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.141 0.602 0.757- 63 0.97 17 1.71 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.852 0.594 0.529- 66 0.96 5 1.68 52 0.613 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.589 0.596 0.741- 42 1.61 37 1.70 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.593 0.105- 47 1.01 63 0.034 0.619 0.732- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.940 0.621 0.517- 51 0.96 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.422 0.755 0.663- 79 0.99 74 0.484 0.686 0.612- 80 1.39 42 1.76 11 1.77 75 0.808 0.679 0.717- 42 1.62 76 0.343 0.680 0.381- 11 1.60 77 0.543 0.684 0.861- 42 1.60 78 0.132 0.672 0.562- 11 1.63 79 0.412 0.793 0.685- 73 0.99 80 0.606 0.713 0.540- 74 1.39 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) 0.848638760 0.307381040 0.063848010 0.849467600 0.385134040 0.443749030 0.098612640 0.307264100 0.192144280 0.098746130 0.383439510 0.318426230 0.854984080 0.540395630 0.436432010 0.102969130 0.537461320 0.307946720 0.849963340 0.458969270 0.065019970 0.845136970 0.229519650 0.441918110 0.099642610 0.458595720 0.191501410 0.094981920 0.228754310 0.314155950 0.327810250 0.655022650 0.516861950 0.849053830 0.307870060 0.565486410 0.849208240 0.383805910 0.938133040 0.099032940 0.308524690 0.693025330 0.099680820 0.386894410 0.813616050 0.849241780 0.538230090 0.946619540 0.104243580 0.541814850 0.824809910 0.850518650 0.463790500 0.564236470 0.845043390 0.228733030 0.942458050 0.098843060 0.466039200 0.692402130 0.095214790 0.229593780 0.815251920 0.348774730 0.307420580 0.063884860 0.348651890 0.385491170 0.443374030 0.598668720 0.307375230 0.192179060 0.599497760 0.383499780 0.318912800 0.354586400 0.536799870 0.429634830 0.607061900 0.538141610 0.308594320 0.350651640 0.458361420 0.067780400 0.345049570 0.229389480 0.441712170 0.601043320 0.459015910 0.192726670 0.595109130 0.228978640 0.314292870 0.348681480 0.307927870 0.565070330 0.349686360 0.383988940 0.938775170 0.598747850 0.308220790 0.692591610 0.599176540 0.386138870 0.813486350 0.348483420 0.536454900 0.951358940 0.595153880 0.539454060 0.824686420 0.348863850 0.463855650 0.565187290 0.345198450 0.228711480 0.942567120 0.599916790 0.464529330 0.690449180 0.595045220 0.229460730 0.815048210 0.608470370 0.658937960 0.733860960 0.354206450 0.592123000 0.521060100 0.111130760 0.590306360 0.212689290 0.334287880 0.177884820 0.540811740 0.083974740 0.176875970 0.216161030 0.363345330 0.589128570 0.046067390 0.141228960 0.601821130 0.757074980 0.334104760 0.176965660 0.040898110 0.084334450 0.178646890 0.714633610 0.851570430 0.593840020 0.528902340 0.613052900 0.591020810 0.213344580 0.834105230 0.178084240 0.541149190 0.584278320 0.177158600 0.216145250 0.860816360 0.590351130 0.044241350 0.588920690 0.595901920 0.740569190 0.834189450 0.176999930 0.040790550 0.584182740 0.178377700 0.714841340 0.012289430 0.592980800 0.151214630 0.933261710 0.175091240 0.601548580 0.182872620 0.173670660 0.155772870 0.263534070 0.593405870 0.105474840 0.034200650 0.619061390 0.732139010 0.933050000 0.173776810 0.101205670 0.183648770 0.175411100 0.654411760 0.939719260 0.620501460 0.517435850 0.513239520 0.593190260 0.152457640 0.433380750 0.174779500 0.601205570 0.683115150 0.173920860 0.155728100 0.761810020 0.593804840 0.105218970 0.432976130 0.173804520 0.101303630 0.683433880 0.175257730 0.654540000 0.421764940 0.755048970 0.663160710 0.484467100 0.685908460 0.612064890 0.807840720 0.678929900 0.717058230 0.342902010 0.679860810 0.381191140 0.543302120 0.684025330 0.861354040 0.131926410 0.671722860 0.562123320 0.412345720 0.792782480 0.684525830 0.605678410 0.712623640 0.539519910 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) 0.84863876 0.30738104 0.06384801 0.84946760 0.38513404 0.44374903 0.09861264 0.30726410 0.19214428 0.09874613 0.38343951 0.31842623 0.85498408 0.54039563 0.43643201 0.10296913 0.53746132 0.30794672 0.84996334 0.45896927 0.06501997 0.84513697 0.22951965 0.44191811 0.09964261 0.45859572 0.19150141 0.09498192 0.22875431 0.31415595 0.32781025 0.65502265 0.51686195 0.84905383 0.30787006 0.56548641 0.84920824 0.38380591 0.93813304 0.09903294 0.30852469 0.69302533 0.09968082 0.38689441 0.81361605 0.84924178 0.53823009 0.94661954 0.10424358 0.54181485 0.82480991 0.85051865 0.46379050 0.56423647 0.84504339 0.22873303 0.94245805 0.09884306 0.46603920 0.69240213 0.09521479 0.22959378 0.81525192 0.34877473 0.30742058 0.06388486 0.34865189 0.38549117 0.44337403 0.59866872 0.30737523 0.19217906 0.59949776 0.38349978 0.31891280 0.35458640 0.53679987 0.42963483 0.60706190 0.53814161 0.30859432 0.35065164 0.45836142 0.06778040 0.34504957 0.22938948 0.44171217 0.60104332 0.45901591 0.19272667 0.59510913 0.22897864 0.31429287 0.34868148 0.30792787 0.56507033 0.34968636 0.38398894 0.93877517 0.59874785 0.30822079 0.69259161 0.59917654 0.38613887 0.81348635 0.34848342 0.53645490 0.95135894 0.59515388 0.53945406 0.82468642 0.34886385 0.46385565 0.56518729 0.34519845 0.22871148 0.94256712 0.59991679 0.46452933 0.69044918 0.59504522 0.22946073 0.81504821 0.60847037 0.65893796 0.73386096 0.35420645 0.59212300 0.52106010 0.11113076 0.59030636 0.21268929 0.33428788 0.17788482 0.54081174 0.08397474 0.17687597 0.21616103 0.36334533 0.58912857 0.04606739 0.14122896 0.60182113 0.75707498 0.33410476 0.17696566 0.04089811 0.08433445 0.17864689 0.71463361 0.85157043 0.59384002 0.52890234 0.61305290 0.59102081 0.21334458 0.83410523 0.17808424 0.54114919 0.58427832 0.17715860 0.21614525 0.86081636 0.59035113 0.04424135 0.58892069 0.59590192 0.74056919 0.83418945 0.17699993 0.04079055 0.58418274 0.17837770 0.71484134 0.01228943 0.59298080 0.15121463 0.93326171 0.17509124 0.60154858 0.18287262 0.17367066 0.15577287 0.26353407 0.59340587 0.10547484 0.03420065 0.61906139 0.73213901 0.93305000 0.17377681 0.10120567 0.18364877 0.17541110 0.65441176 0.93971926 0.62050146 0.51743585 0.51323952 0.59319026 0.15245764 0.43338075 0.17477950 0.60120557 0.68311515 0.17392086 0.15572810 0.76181002 0.59380484 0.10521897 0.43297613 0.17380452 0.10130363 0.68343388 0.17525773 0.65454000 0.42176494 0.75504897 0.66316071 0.48446710 0.68590846 0.61206489 0.80784072 0.67892990 0.71705823 0.34290201 0.67986081 0.38119114 0.54330212 0.68402533 0.86135404 0.13192641 0.67172286 0.56212332 0.41234572 0.79278248 0.68452583 0.60567841 0.71262364 0.53951991 position of ions in cartesian coordinates (Angst): 6.50320368 7.78479370 0.69193748 6.50955517 9.75398172 4.80902361 0.75567852 7.78183205 2.08231752 0.75670147 9.71106572 3.45086785 6.55182850 13.68616780 4.72972716 0.78906274 13.61185288 3.33729867 6.51335407 11.62394753 0.70463832 6.47636911 5.81286056 4.78918146 0.76357128 11.61448692 2.07535057 0.72785595 5.79347741 3.40458971 2.51204273 16.58923464 5.60136734 6.50638440 7.79717871 6.12832325 6.50756766 9.72034524 10.16679167 0.75889932 7.81375800 7.51049569 0.76386409 9.79856521 8.81736867 6.50782468 13.63132291 10.25876208 0.79882898 13.72211125 8.93867945 6.51760947 11.74605096 6.11477733 6.47565200 5.79293846 10.21366293 0.75744425 11.80300199 7.50374191 0.72964046 5.81473799 8.83509702 2.67269563 7.78579509 0.69233684 2.67175430 9.76302647 4.80495964 4.58765827 7.78464655 2.08269444 4.59401128 9.71259213 3.45614093 2.71723104 13.59510087 4.65606436 4.65197605 13.62908204 3.34431688 2.68707858 11.60855300 0.73455382 2.64414936 5.80956385 4.78694963 4.60585507 11.62512874 2.08862903 4.56038077 5.79915883 3.40607355 2.67198105 7.79864282 6.12381408 2.67968155 9.72498069 10.17375060 4.58826465 7.80606137 7.50579535 4.59154974 9.77943025 8.81596308 2.67046330 13.58636409 10.31012419 4.56072370 13.66232141 8.93734115 2.67337857 11.74770096 6.12508161 2.64529024 5.79239268 10.21484495 4.59722235 11.76476272 7.48257728 4.55989103 5.81136834 8.83288936 4.66276929 16.68839456 7.95304203 2.71431945 14.99622552 5.64686378 0.85160613 14.95021693 2.30496913 2.56168145 4.50514653 5.86091744 0.64350683 4.47959619 2.34259328 2.78435160 14.92038799 0.49924428 1.08225164 15.24184230 8.20461840 2.56027819 4.48186770 0.44322345 0.64626332 4.52444687 7.74467024 6.52566936 15.03971111 5.73185217 4.69788568 14.96831124 2.31207068 6.39183179 4.51019708 5.86457447 4.47738319 4.48675414 2.34242227 6.59652185 14.95135079 0.47945501 4.51295814 15.09193121 8.02574086 6.39247717 4.48273563 0.44205780 4.47665075 4.51762931 7.74692146 0.09417513 15.01795034 1.63875226 7.15167781 4.43439576 6.51913836 1.40137117 4.39841787 1.68815109 2.01948793 15.02871574 1.14305826 0.26208300 15.67847258 7.93438081 7.15005546 4.40110625 1.09679216 1.40731889 4.44249660 7.09203039 7.20116266 15.71494408 5.60758684 3.93300577 15.02325516 1.65222308 3.32104003 4.42650057 6.51542108 5.23477971 4.40475448 1.68766591 5.83782636 15.03882014 1.14028533 3.31793938 4.40180803 1.09785378 5.23722217 4.43861232 7.09342016 3.23202691 19.12252122 7.18684504 3.71251983 17.37145484 6.63310635 6.19056422 17.19471443 7.77094647 2.62769239 17.21829085 4.13106749 4.16337848 17.32376231 9.33471768 1.01096527 17.01218750 6.09187657 3.15984649 20.07816764 7.41838440 4.64137422 18.04804883 5.84691754 -------------------------------------------------------------------------------------------------------- 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 2349 Maximum index for augmentation-charges 4213 (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) : 0.2097330E+04 (-0.1160124E+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 = 23076.21938961 -Hartree energ DENC = -37258.58290461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17924932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01841139 eigenvalues EBANDS = -530.55444628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.33022954 eV energy without entropy = 2097.34864093 energy(sigma->0) = 2097.33636667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2234863E+04 (-0.2144803E+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 = 23076.21938961 -Hartree energ DENC = -37258.58290461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17924932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00327246 eigenvalues EBANDS = -2765.43957517 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.53321550 eV energy without entropy = -137.53648796 energy(sigma->0) = -137.53430632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3247418E+03 (-0.3215232E+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 = 23076.21938961 -Hartree energ DENC = -37258.58290461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17924932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00324035 eigenvalues EBANDS = -3090.18130686 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.27497930 eV energy without entropy = -462.27821965 energy(sigma->0) = -462.27605941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1240681E+02 (-0.1235008E+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 = 23076.21938961 -Hartree energ DENC = -37258.58290461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17924932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00356460 eigenvalues EBANDS = -3102.58844356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.68179174 eV energy without entropy = -474.68535635 energy(sigma->0) = -474.68297994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2164 total energy-change (2. order) :-0.4647731E+00 (-0.4642013E+00) number of electron 326.0000040 magnetization augmentation part 11.8254626 magnetization Broyden mixing: rms(total) = 0.41879E+01 rms(broyden)= 0.41839E+01 rms(prec ) = 0.43437E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37258.58290461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.17924932 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357838 eigenvalues EBANDS = -3103.05323038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.14656479 eV energy without entropy = -475.15014317 energy(sigma->0) = -475.14775759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2931455E+02 (-0.1262798E+02) number of electron 326.0000033 magnetization augmentation part 9.4682032 magnetization Broyden mixing: rms(total) = 0.24742E+01 rms(broyden)= 0.24733E+01 rms(prec ) = 0.25007E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0603 1.0603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37650.10439696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.04540346 PAW double counting = 19819.52364681 -19150.01992712 entropy T*S EENTRO = 0.00409447 eigenvalues EBANDS = -2701.38210321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.83201872 eV energy without entropy = -445.83611320 energy(sigma->0) = -445.83338355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1969950E+00 (-0.1606353E+01) number of electron 326.0000030 magnetization augmentation part 8.9160772 magnetization Broyden mixing: rms(total) = 0.10527E+01 rms(broyden)= 0.10525E+01 rms(prec ) = 0.10777E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37715.64273549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.76144030 PAW double counting = 28014.91859948 -27345.39218650 entropy T*S EENTRO = 0.00339711 eigenvalues EBANDS = -2641.77879247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.02901373 eV energy without entropy = -446.03241084 energy(sigma->0) = -446.03014610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.5017426E+00 (-0.1859421E+00) number of electron 326.0000031 magnetization augmentation part 9.1411421 magnetization Broyden mixing: rms(total) = 0.45237E+00 rms(broyden)= 0.45233E+00 rms(prec ) = 0.46589E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 1.0342 1.0342 2.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37729.71710934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.67490628 PAW double counting = 31293.23373576 -30623.48282885 entropy T*S EENTRO = 0.00323270 eigenvalues EBANDS = -2629.34047146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52727110 eV energy without entropy = -445.53050380 energy(sigma->0) = -445.52834866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.4883359E-01 (-0.5187126E-01) number of electron 326.0000032 magnetization augmentation part 9.1926064 magnetization Broyden mixing: rms(total) = 0.86317E-01 rms(broyden)= 0.86293E-01 rms(prec ) = 0.91515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 2.5043 1.0869 1.0869 1.0679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37776.45328927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.84196292 PAW double counting = 34317.14357884 -33647.60560341 entropy T*S EENTRO = 0.00326244 eigenvalues EBANDS = -2586.50961285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.47843751 eV energy without entropy = -445.48169995 energy(sigma->0) = -445.47952499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.9864522E-02 (-0.1328762E-01) number of electron 326.0000031 magnetization augmentation part 9.1471822 magnetization Broyden mixing: rms(total) = 0.51454E-01 rms(broyden)= 0.51407E-01 rms(prec ) = 0.55035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 2.4046 1.6771 0.9788 1.0580 1.0580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37787.16958896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60175034 PAW double counting = 34721.62902157 -34052.03262346 entropy T*S EENTRO = 0.00325176 eigenvalues EBANDS = -2576.62137711 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.48830203 eV energy without entropy = -445.49155379 energy(sigma->0) = -445.48938595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.3409371E-02 (-0.1953161E-02) number of electron 326.0000031 magnetization augmentation part 9.1631291 magnetization Broyden mixing: rms(total) = 0.18926E-01 rms(broyden)= 0.18913E-01 rms(prec ) = 0.22685E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 2.5313 1.8990 1.0477 1.0477 1.1627 0.9415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37785.72531608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45570215 PAW double counting = 34561.98281324 -33892.26619321 entropy T*S EENTRO = 0.00323693 eigenvalues EBANDS = -2578.04321825 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49171140 eV energy without entropy = -445.49494833 energy(sigma->0) = -445.49279038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2669767E-02 (-0.6674546E-03) number of electron 326.0000031 magnetization augmentation part 9.1663288 magnetization Broyden mixing: rms(total) = 0.11606E-01 rms(broyden)= 0.11599E-01 rms(prec ) = 0.14854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 2.7228 2.3702 1.0298 1.0298 0.9184 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37788.25852043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.61662425 PAW double counting = 34557.68949468 -33887.97110660 entropy T*S EENTRO = 0.00323500 eigenvalues EBANDS = -2575.67537190 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49438117 eV energy without entropy = -445.49761617 energy(sigma->0) = -445.49545951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1900775E-02 (-0.2087929E-03) number of electron 326.0000031 magnetization augmentation part 9.1619196 magnetization Broyden mixing: rms(total) = 0.56845E-02 rms(broyden)= 0.56801E-02 rms(prec ) = 0.86359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 2.6710 2.2654 1.2179 0.9645 1.1020 1.1020 1.0241 1.0241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.87828519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70561075 PAW double counting = 34545.84965887 -33876.11809552 entropy T*S EENTRO = 0.00323066 eigenvalues EBANDS = -2574.15966533 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49628195 eV energy without entropy = -445.49951260 energy(sigma->0) = -445.49735883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1335898E-02 (-0.4971586E-04) number of electron 326.0000031 magnetization augmentation part 9.1629296 magnetization Broyden mixing: rms(total) = 0.42784E-02 rms(broyden)= 0.42766E-02 rms(prec ) = 0.69193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.9176 2.1770 2.1770 0.9924 0.9924 1.0945 1.0945 0.9791 0.8299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37790.00015379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71323308 PAW double counting = 34537.39366751 -33867.66591854 entropy T*S EENTRO = 0.00323037 eigenvalues EBANDS = -2574.04294029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49761784 eV energy without entropy = -445.50084821 energy(sigma->0) = -445.49869463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2734340E-02 (-0.5910728E-04) number of electron 326.0000031 magnetization augmentation part 9.1618965 magnetization Broyden mixing: rms(total) = 0.30601E-02 rms(broyden)= 0.30583E-02 rms(prec ) = 0.44507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 3.4566 2.4492 2.3336 1.0142 1.0142 1.0514 1.0514 1.1273 0.8957 0.7933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37790.72193959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75893969 PAW double counting = 34525.33504440 -33855.61891867 entropy T*S EENTRO = 0.00322928 eigenvalues EBANDS = -2573.35797112 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50035218 eV energy without entropy = -445.50358146 energy(sigma->0) = -445.50142861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1570112E-02 (-0.3855055E-04) number of electron 326.0000031 magnetization augmentation part 9.1629570 magnetization Broyden mixing: rms(total) = 0.23290E-02 rms(broyden)= 0.23275E-02 rms(prec ) = 0.30353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 3.6861 2.4378 2.4378 1.0044 1.0044 1.0043 1.0043 1.1638 1.0626 1.0626 0.7864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37790.55296581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74925992 PAW double counting = 34514.69244852 -33844.97429137 entropy T*S EENTRO = 0.00322820 eigenvalues EBANDS = -2573.52086558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50192230 eV energy without entropy = -445.50515050 energy(sigma->0) = -445.50299836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.8954344E-03 (-0.1673408E-04) number of electron 326.0000031 magnetization augmentation part 9.1647085 magnetization Broyden mixing: rms(total) = 0.18491E-02 rms(broyden)= 0.18478E-02 rms(prec ) = 0.22531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5896 4.5694 2.6512 1.8884 1.8884 1.1725 1.1725 0.9967 0.9967 0.9581 0.9581 1.0158 0.8074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37790.26267777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74031130 PAW double counting = 34520.23700227 -33850.51442296 entropy T*S EENTRO = 0.00322847 eigenvalues EBANDS = -2573.80752285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50281773 eV energy without entropy = -445.50604620 energy(sigma->0) = -445.50389389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5465597E-03 (-0.6765183E-05) number of electron 326.0000031 magnetization augmentation part 9.1641342 magnetization Broyden mixing: rms(total) = 0.96718E-03 rms(broyden)= 0.96670E-03 rms(prec ) = 0.12318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7365 6.0163 3.0140 2.5150 2.0436 0.9977 0.9977 0.9936 0.9936 1.1031 1.1031 1.0072 1.0072 0.7820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37790.13040808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.74075206 PAW double counting = 34525.88492399 -33856.16269943 entropy T*S EENTRO = 0.00322834 eigenvalues EBANDS = -2573.94042499 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50336429 eV energy without entropy = -445.50659263 energy(sigma->0) = -445.50444040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3118693E-03 (-0.4636986E-05) number of electron 326.0000031 magnetization augmentation part 9.1640632 magnetization Broyden mixing: rms(total) = 0.59324E-03 rms(broyden)= 0.59254E-03 rms(prec ) = 0.70314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7381 6.7092 3.0493 2.4888 2.0930 1.0571 1.0571 1.0260 1.0260 1.0786 1.0786 1.1059 0.8917 0.8917 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.87189350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73720622 PAW double counting = 34533.26411111 -33863.54218752 entropy T*S EENTRO = 0.00322867 eigenvalues EBANDS = -2574.19540495 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50367616 eV energy without entropy = -445.50690483 energy(sigma->0) = -445.50475238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) :-0.6108760E-04 (-0.2205450E-05) number of electron 326.0000031 magnetization augmentation part 9.1634535 magnetization Broyden mixing: rms(total) = 0.65385E-03 rms(broyden)= 0.65330E-03 rms(prec ) = 0.72188E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6601 6.7514 3.0923 2.4569 2.1629 1.1633 1.1633 0.9725 0.9725 1.0339 1.0339 0.9971 0.8442 0.8735 0.8735 0.5109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.80703274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73757670 PAW double counting = 34532.22326003 -33862.50201974 entropy T*S EENTRO = 0.00322873 eigenvalues EBANDS = -2574.26001405 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50373725 eV energy without entropy = -445.50696598 energy(sigma->0) = -445.50481349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.2471050E-04 (-0.2270591E-06) number of electron 326.0000031 magnetization augmentation part 9.1635085 magnetization Broyden mixing: rms(total) = 0.50121E-03 rms(broyden)= 0.50118E-03 rms(prec ) = 0.56501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7217 7.1297 3.0400 2.4122 2.4122 1.5097 1.0931 1.0931 1.2814 0.9907 0.9907 1.0278 1.0278 1.0921 0.8468 0.8468 0.7535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.75449626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73629664 PAW double counting = 34531.42051590 -33861.69854242 entropy T*S EENTRO = 0.00322872 eigenvalues EBANDS = -2574.31202835 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50376196 eV energy without entropy = -445.50699067 energy(sigma->0) = -445.50483820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.6609901E-04 (-0.9908147E-06) number of electron 326.0000031 magnetization augmentation part 9.1635405 magnetization Broyden mixing: rms(total) = 0.41284E-03 rms(broyden)= 0.41251E-03 rms(prec ) = 0.44928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7364 7.5030 3.2233 2.4800 2.4800 2.1130 1.1238 1.1238 0.9507 0.9507 1.0382 1.0382 1.0629 1.0629 0.9148 0.7665 0.8437 0.8437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.63484398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73584788 PAW double counting = 34529.45818041 -33859.73509404 entropy T*S EENTRO = 0.00322865 eigenvalues EBANDS = -2574.43241079 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50382806 eV energy without entropy = -445.50705670 energy(sigma->0) = -445.50490427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.2108749E-04 (-0.2398754E-06) number of electron 326.0000031 magnetization augmentation part 9.1635013 magnetization Broyden mixing: rms(total) = 0.43394E-03 rms(broyden)= 0.43388E-03 rms(prec ) = 0.46091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7284 7.6707 3.3498 2.6966 2.4133 2.1367 1.0312 1.0312 1.2169 1.2169 1.0230 1.0230 1.0115 1.0115 0.9902 0.9902 0.7785 0.7601 0.7601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.57643767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73539030 PAW double counting = 34529.11087245 -33859.38782333 entropy T*S EENTRO = 0.00322863 eigenvalues EBANDS = -2574.49034334 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50384914 eV energy without entropy = -445.50707777 energy(sigma->0) = -445.50492535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1092856E-04 (-0.1857028E-06) number of electron 326.0000031 magnetization augmentation part 9.1635071 magnetization Broyden mixing: rms(total) = 0.21165E-03 rms(broyden)= 0.21156E-03 rms(prec ) = 0.23010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7189 7.8075 3.5862 2.8368 2.3726 2.2081 1.1417 1.1417 1.1695 1.1695 1.0191 1.0191 0.9602 0.9602 0.9738 0.9738 0.8722 0.8722 0.7874 0.7874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.53663314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73492672 PAW double counting = 34528.59208241 -33858.86927401 entropy T*S EENTRO = 0.00322863 eigenvalues EBANDS = -2574.52945450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50386007 eV energy without entropy = -445.50708870 energy(sigma->0) = -445.50493628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.6180355E-05 (-0.1506668E-06) number of electron 326.0000031 magnetization augmentation part 9.1635071 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23076.21938961 -Hartree energ DENC = -37789.51512526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.73481183 PAW double counting = 34528.47134020 -33858.74867928 entropy T*S EENTRO = 0.00322863 eigenvalues EBANDS = -2574.55070619 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50386625 eV energy without entropy = -445.50709488 energy(sigma->0) = -445.50494246 -------------------------------------------------------------------------------------------------------- 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 -89.3446 2 -89.3898 3 -89.3425 4 -89.3634 5 -89.6883 6 -89.6543 7 -89.2683 8 -89.6916 9 -89.2605 10 -89.6873 11 -91.4399 12 -89.3023 13 -89.3541 14 -89.3163 15 -89.4203 16 -89.6658 17 -89.6435 18 -89.3886 19 -89.6839 20 -89.4166 21 -89.6950 22 -89.3402 23 -89.4020 24 -89.3440 25 -89.3665 26 -89.8542 27 -89.6355 28 -89.2247 29 -89.6928 30 -89.2559 31 -89.6839 32 -89.3057 33 -89.3605 34 -89.3131 35 -89.4113 36 -89.5562 37 -89.8641 38 -89.4225 39 -89.6825 40 -89.4400 41 -89.6932 42 -91.2445 43 -76.8641 44 -76.5244 45 -76.4897 46 -76.4966 47 -76.4631 48 -76.3218 49 -76.4959 50 -76.4961 51 -76.4683 52 -76.4933 53 -76.4860 54 -76.4925 55 -76.4956 56 -76.8120 57 -76.4961 58 -76.4889 59 -39.7304 60 -39.7960 61 -39.8302 62 -39.7427 63 -40.4101 64 -39.8292 65 -39.7982 66 -40.6573 67 -39.6715 68 -39.8017 69 -39.8277 70 -39.7062 71 -39.8305 72 -39.7942 73 -39.1996 74 -71.0012 75 -81.3553 76 -81.3373 77 -81.0041 78 -81.5899 79 -79.1211 80 -82.0006 E-fermi : -0.1440 XC(G=0): -5.5339 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.9115 2.00000 2 -25.8329 2.00000 3 -25.5879 2.00000 4 -25.3056 2.00000 5 -25.0344 2.00000 6 -23.3140 2.00000 7 -21.2846 2.00000 8 -21.2214 2.00000 9 -21.1786 2.00000 10 -20.9264 2.00000 11 -20.8104 2.00000 12 -20.7734 2.00000 13 -20.7136 2.00000 14 -20.6994 2.00000 15 -20.6936 2.00000 16 -20.6917 2.00000 17 -20.6862 2.00000 18 -20.6840 2.00000 19 -20.5766 2.00000 20 -20.2532 2.00000 21 -20.1909 2.00000 22 -20.1590 2.00000 23 -16.2870 2.00000 24 -11.9181 2.00000 25 -11.2985 2.00000 26 -11.0458 2.00000 27 -10.8493 2.00000 28 -10.7700 2.00000 29 -10.6244 2.00000 30 -10.3861 2.00000 31 -10.3243 2.00000 32 -10.2154 2.00000 33 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2.00000 86 -5.8622 2.00000 87 -5.7686 2.00000 88 -5.7529 2.00000 89 -5.5919 2.00000 90 -5.4435 2.00000 91 -5.4211 2.00000 92 -5.3795 2.00000 93 -5.3335 2.00000 94 -5.2232 2.00000 95 -5.2169 2.00000 96 -5.1212 2.00000 97 -5.0803 2.00000 98 -5.0619 2.00000 99 -4.9133 2.00000 100 -4.8034 2.00000 101 -4.7246 2.00000 102 -4.6786 2.00000 103 -4.5924 2.00000 104 -4.5225 2.00000 105 -4.5199 2.00000 106 -4.4613 2.00000 107 -4.4575 2.00000 108 -4.3685 2.00000 109 -4.2918 2.00000 110 -4.2405 2.00000 111 -4.2257 2.00000 112 -4.2122 2.00000 113 -4.1794 2.00000 114 -4.1504 2.00000 115 -4.1298 2.00000 116 -4.0814 2.00000 117 -4.0672 2.00000 118 -4.0479 2.00000 119 -3.9813 2.00000 120 -3.9110 2.00000 121 -3.8918 2.00000 122 -3.7574 2.00000 123 -3.6512 2.00000 124 -3.6412 2.00000 125 -3.6109 2.00000 126 -3.4056 2.00000 127 -3.3410 2.00000 128 -3.2732 2.00000 129 -3.2696 2.00000 130 -3.2429 2.00000 131 -3.2103 2.00000 132 -3.1927 2.00000 133 -3.1502 2.00000 134 -3.1148 2.00000 135 -3.0605 2.00000 136 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-.142E+02 0.468E-03 -.139E-02 0.494E-03 0.551E+02 -.806E+03 -.764E+02 -.587E+02 0.854E+03 0.879E+02 0.369E+01 -.486E+02 -.119E+02 0.119E-03 -.967E-03 -.172E-03 -.230E+03 -.904E+03 0.286E+03 0.263E+03 0.931E+03 -.315E+03 -.323E+02 -.257E+02 0.271E+02 -.165E-03 -.122E-02 0.216E-03 ----------------------------------------------------------------------------------------------- -.617E+02 0.440E+02 0.246E+02 0.568E-13 0.159E-11 0.000E+00 0.617E+02 -.439E+02 -.246E+02 0.199E-03 -.543E-02 0.181E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50320 7.78479 0.69194 0.002190 0.009797 -0.082212 6.50956 9.75398 4.80902 -0.011256 0.020008 0.099334 0.75568 7.78183 2.08232 0.006987 0.004399 0.087072 0.75670 9.71107 3.45087 -0.006780 0.016152 -0.082358 6.55183 13.68617 4.72973 0.013442 0.093217 0.126768 0.78906 13.61185 3.33730 -0.128900 -0.050102 -0.109686 6.51335 11.62395 0.70464 -0.024488 0.021644 -0.114688 6.47637 5.81286 4.78918 0.000822 -0.008090 0.048326 0.76357 11.61449 2.07535 -0.061678 -0.002249 0.055822 0.72786 5.79348 3.40459 -0.000260 -0.005107 -0.040480 2.51204 16.58923 5.60137 -0.482674 0.440788 -0.132876 6.50638 7.79718 6.12832 0.007729 -0.001592 -0.084986 6.50757 9.72035 10.16679 0.018503 0.048665 0.088991 0.75890 7.81376 7.51050 0.010130 0.035253 0.101256 0.76386 9.79857 8.81737 -0.000966 -0.022586 -0.130020 6.50782 13.63132 10.25876 0.124660 0.062792 0.111547 0.79883 13.72211 8.93868 0.094772 0.562128 -0.267751 6.51761 11.74605 6.11478 -0.005425 -0.017714 -0.134078 6.47565 5.79294 10.21366 0.003208 -0.006369 0.039438 0.75744 11.80300 7.50374 0.017187 -0.099490 0.094949 0.72964 5.81474 8.83510 0.002308 0.015629 -0.062140 2.67270 7.78580 0.69234 -0.012116 -0.004598 -0.086911 2.67175 9.76303 4.80496 0.020543 -0.032667 0.110667 4.58766 7.78465 2.08269 0.002488 0.027332 0.094712 4.59401 9.71259 3.45614 -0.000504 0.048263 -0.086907 2.71723 13.59510 4.65606 -0.041980 0.572572 0.429727 4.65198 13.62908 3.34432 0.072017 0.032000 -0.074988 2.68708 11.60855 0.73455 0.023501 -0.044717 -0.044156 2.64415 5.80956 4.78695 -0.004783 0.006035 0.058451 4.60586 11.62513 2.08863 0.079614 -0.025648 0.007948 4.56038 5.79916 3.40607 -0.002879 -0.016518 -0.040400 2.67198 7.79864 6.12381 -0.003847 -0.001166 -0.101996 2.67968 9.72498 10.17375 -0.019697 -0.008290 0.078809 4.58826 7.80606 7.50580 -0.007356 0.009297 0.090576 4.59155 9.77943 8.81596 -0.001518 0.011591 -0.133747 2.67046 13.58636 10.31012 0.140259 -0.007824 0.121651 4.56072 13.66232 8.93734 0.120782 0.262979 -0.300906 2.67338 11.74770 6.12508 -0.018639 -0.226577 -0.098794 2.64529 5.79239 10.21484 -0.004902 -0.004404 0.043857 4.59722 11.76476 7.48258 -0.002281 -0.041245 0.194409 4.55989 5.81137 8.83289 -0.001355 0.003813 -0.056391 4.66277 16.68839 7.95304 0.299192 0.278937 0.659498 2.71432 14.99623 5.64686 -0.224607 -0.238498 -0.549227 0.85161 14.95022 2.30497 0.007789 -0.079308 0.042568 2.56168 4.50515 5.86092 0.013806 0.050647 -0.012457 0.64351 4.47960 2.34259 0.011522 0.045425 0.011331 2.78435 14.92039 0.49924 0.053067 -0.038522 -0.004573 1.08225 15.24184 8.20462 -0.110717 -1.092480 0.481513 2.56028 4.48187 0.44322 0.011339 0.041320 -0.010634 0.64626 4.52445 7.74467 0.014114 0.044504 0.016089 6.52567 15.03971 5.73185 -0.443012 -0.631081 -0.063276 4.69789 14.96831 2.31207 -0.008446 -0.147486 0.075388 6.39183 4.51020 5.86457 0.014739 0.039472 -0.012599 4.47738 4.48675 2.34242 0.010141 0.036535 0.010665 6.59652 14.95135 0.47946 0.000880 -0.078626 -0.074194 4.51296 15.09193 8.02574 0.128498 -0.332583 0.209510 6.39248 4.48274 0.44206 0.006584 0.037536 -0.010057 4.47665 4.51763 7.74692 0.013955 0.040218 0.015600 0.09418 15.01795 1.63875 -0.018689 0.045132 0.007855 7.15168 4.43440 6.51914 -0.007269 -0.006675 -0.006867 1.40137 4.39842 1.68815 -0.005190 -0.006471 0.005442 2.01949 15.02872 1.14306 -0.068597 0.058089 0.065027 0.26208 15.67847 7.93438 -0.308603 0.436458 -0.202798 7.15006 4.40111 1.09679 -0.004226 -0.006850 -0.004400 1.40732 4.44250 7.09203 -0.006979 -0.003912 0.009488 7.20116 15.71494 5.60759 0.407898 0.528999 -0.084943 3.93301 15.02326 1.65222 -0.015088 0.059774 -0.012217 3.32104 4.42650 6.51542 -0.008765 -0.000198 -0.008058 5.23478 4.40475 1.68767 -0.004044 -0.006631 0.004807 5.83783 15.03882 1.14029 -0.018734 0.029578 0.006786 3.31794 4.40181 1.09785 -0.002426 -0.007240 -0.002123 5.23722 4.43861 7.09342 -0.005240 -0.005646 0.007285 3.23203 19.12252 7.18685 -0.212055 1.401484 0.440493 3.71252 17.37145 6.63311 -1.061649 -0.785022 1.143171 6.19056 17.19471 7.77095 -0.694168 -0.447961 0.093163 2.62769 17.21829 4.13107 0.098762 -0.251128 0.516102 4.16338 17.32376 9.33472 0.056427 -0.085644 -0.298787 1.01097 17.01219 6.09188 0.805917 -0.296779 -0.310607 3.15985 20.07817 7.41838 0.082442 -1.446960 -0.353155 4.64137 18.04805 5.84692 1.274574 1.144192 -1.618650 ----------------------------------------------------------------------------------- total drift: 0.045613 0.051123 0.012656 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.5038662520 eV energy without entropy= -445.5070948790 energy(sigma->0) = -445.50494246 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.927 0.057 1.707 2 0.722 0.929 0.061 1.712 3 0.723 0.927 0.057 1.708 4 0.722 0.934 0.063 1.719 5 0.705 0.919 0.152 1.776 6 0.707 0.931 0.150 1.789 7 0.724 0.937 0.059 1.720 8 0.706 0.914 0.147 1.767 9 0.723 0.944 0.060 1.727 10 0.706 0.916 0.147 1.769 11 0.627 0.933 0.461 2.020 12 0.724 0.929 0.058 1.711 13 0.722 0.934 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.921 0.060 1.703 16 0.708 0.920 0.147 1.775 17 0.707 0.914 0.142 1.763 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.147 1.770 20 0.724 0.921 0.056 1.701 21 0.706 0.914 0.147 1.767 22 0.723 0.927 0.057 1.707 23 0.722 0.927 0.061 1.710 24 0.723 0.927 0.057 1.708 25 0.722 0.933 0.062 1.717 26 0.710 0.909 0.141 1.760 27 0.708 0.929 0.150 1.787 28 0.723 0.950 0.061 1.734 29 0.706 0.914 0.147 1.767 30 0.723 0.942 0.060 1.725 31 0.706 0.916 0.147 1.770 32 0.724 0.928 0.057 1.709 33 0.722 0.934 0.063 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.708 0.941 0.153 1.801 37 0.706 0.905 0.146 1.757 38 0.722 0.931 0.058 1.712 39 0.706 0.917 0.147 1.770 40 0.722 0.925 0.057 1.704 41 0.706 0.914 0.147 1.767 42 0.626 0.940 0.471 2.037 43 1.241 2.952 0.006 4.199 44 1.248 2.931 0.009 4.187 45 1.247 2.930 0.009 4.186 46 1.247 2.930 0.009 4.186 47 1.247 2.935 0.009 4.192 48 1.254 2.914 0.011 4.179 49 1.247 2.930 0.009 4.186 50 1.247 2.931 0.009 4.187 51 1.246 2.939 0.010 4.196 52 1.248 2.929 0.009 4.187 53 1.247 2.930 0.009 4.187 54 1.247 2.930 0.009 4.186 55 1.247 2.931 0.009 4.187 56 1.236 2.966 0.005 4.207 57 1.247 2.930 0.009 4.186 58 1.247 2.931 0.009 4.187 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 0.139 0.006 0.000 0.145 63 0.154 0.006 0.000 0.161 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.154 0.006 0.000 0.160 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 0.132 0.006 0.000 0.138 74 0.981 2.093 0.025 3.100 75 1.474 3.741 0.005 5.221 76 1.476 3.740 0.006 5.222 77 1.475 3.744 0.006 5.225 78 1.474 3.741 0.005 5.220 79 1.473 3.728 0.007 5.208 80 1.491 3.665 0.013 5.169 -------------------------------------------------- tot 61.80 110.37 4.92 177.09 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): 707.304 User time (sec): 705.740 System time (sec): 1.564 Elapsed time (sec): 707.460 Maximum memory used (kb): 1566108. Average memory used (kb): N/A Minor page faults: 153824 Major page faults: 0 Voluntary context switches: 8003