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 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.850 0.385 0.444- 4 2.35 25 2.35 12 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 22 2.37 1 2.37 10 2.39 4 0.099 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.856 0.540 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.102 0.537 0.307- 44 1.69 26 2.35 5 2.35 9 2.35 7 0.850 0.459 0.066- 13 2.34 9 2.35 30 2.35 16 2.37 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- 4 2.34 28 2.35 7 2.35 6 2.35 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.39 11 0.318 0.655 0.521- 76 1.59 43 1.61 78 1.61 74 1.77 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.694- 12 2.37 32 2.37 15 2.37 21 2.40 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.37 20 2.39 16 0.851 0.538 0.948- 55 1.69 17 2.35 37 2.35 7 2.37 17 0.104 0.542 0.826- 48 1.67 36 2.33 16 2.35 20 2.41 18 0.851 0.464 0.563- 20 2.36 40 2.36 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.467 0.692- 18 2.36 38 2.36 15 2.39 17 2.41 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.40 22 0.349 0.308 0.063- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.386 0.444- 4 2.35 25 2.35 32 2.36 38 2.37 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.319- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.538 0.430- 43 1.69 27 2.35 6 2.35 38 2.37 27 0.608 0.539 0.309- 52 1.69 26 2.35 5 2.35 30 2.37 28 0.352 0.458 0.069- 36 2.34 33 2.34 9 2.35 30 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.602 0.459 0.194- 25 2.34 28 2.35 7 2.35 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- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.350 0.536 0.952- 47 1.69 17 2.33 28 2.34 37 2.35 37 0.598 0.539 0.825- 56 1.69 36 2.35 16 2.35 40 2.38 38 0.350 0.464 0.564- 40 2.36 20 2.36 26 2.37 23 2.37 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.691- 38 2.36 18 2.36 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.602 0.659 0.739- 77 1.59 75 1.59 56 1.60 74 1.79 43 0.354 0.593 0.519- 11 1.61 26 1.69 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.047- 62 1.01 36 1.69 48 0.142 0.602 0.767- 63 0.98 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.00 21 1.69 51 0.858 0.592 0.533- 66 0.98 5 1.68 52 0.614 0.591 0.213- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.743- 42 1.60 37 1.69 57 0.835 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.050 0.620 0.721- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.00 66 0.939 0.621 0.519- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 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 0.684 0.175 0.654- 58 1.01 73 0.431 0.754 0.657- 79 0.94 74 0.471 0.687 0.618- 80 1.52 11 1.77 42 1.79 75 0.795 0.680 0.717- 42 1.59 76 0.314 0.680 0.387- 11 1.59 77 0.538 0.683 0.866- 42 1.59 78 0.127 0.669 0.573- 11 1.61 79 0.429 0.791 0.667- 73 0.94 80 0.605 0.700 0.520- 74 1.52 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) 0.849158870 0.307657650 0.063340770 0.849820170 0.385191310 0.444116250 0.099128480 0.307494540 0.192333570 0.099174900 0.383589680 0.318257990 0.856363190 0.540436310 0.437016410 0.102428630 0.537484980 0.307146150 0.850110090 0.458957620 0.065616590 0.845345060 0.229736440 0.442040710 0.099705000 0.458634430 0.192102910 0.095192390 0.229001380 0.314039410 0.318492510 0.655405810 0.520918240 0.849439890 0.308009300 0.565376690 0.849649330 0.384198790 0.938424740 0.099419900 0.309044710 0.693660500 0.100122310 0.387484490 0.813093880 0.850749260 0.537873130 0.948032330 0.104458230 0.542284290 0.826243730 0.851030680 0.463731960 0.563408870 0.845347880 0.228983370 0.942460460 0.099848470 0.466548780 0.692172810 0.095552890 0.230034080 0.815084800 0.349122000 0.307655010 0.063365800 0.349086580 0.385640750 0.443788680 0.599094820 0.307780590 0.192385070 0.599879760 0.383879700 0.318719890 0.354653050 0.537947750 0.430074020 0.608300530 0.538795440 0.308848490 0.351616500 0.458369850 0.068626030 0.345236360 0.229649740 0.441857720 0.602203360 0.459422120 0.193808940 0.595337760 0.229295090 0.314138330 0.348902190 0.308160750 0.564852710 0.349948370 0.384309240 0.939234460 0.598982920 0.308395310 0.693022580 0.599400230 0.386288170 0.813033530 0.350450430 0.536260880 0.952356100 0.597584780 0.538953130 0.824881930 0.349502280 0.463909660 0.564054730 0.345512510 0.228961240 0.942608050 0.600373490 0.464351040 0.690715080 0.595327310 0.229690080 0.814857140 0.601593740 0.658755610 0.738637070 0.353974870 0.592950780 0.518600500 0.111151380 0.590176130 0.211668720 0.334661800 0.178116440 0.540611860 0.084296200 0.177159200 0.216150210 0.364528240 0.589189780 0.046575510 0.142146080 0.602113420 0.767491610 0.334431420 0.177291470 0.040923570 0.084650460 0.179200800 0.714392440 0.857651790 0.592269910 0.533218790 0.613628960 0.591334330 0.213311460 0.834401810 0.178264400 0.540930440 0.584649800 0.177534090 0.216039590 0.860746180 0.590330250 0.044150030 0.593513680 0.595610480 0.742709350 0.834538680 0.177311890 0.040766040 0.584554890 0.178676970 0.714700890 0.012173480 0.593172730 0.150424840 0.933413350 0.175255310 0.601315420 0.183092630 0.173850980 0.155811090 0.263904840 0.593701440 0.105527920 0.050254900 0.620035140 0.721120680 0.933331620 0.173972670 0.101104910 0.183931170 0.175756740 0.654337080 0.939069770 0.621260310 0.518931310 0.513635140 0.593734460 0.152503500 0.433604050 0.174880810 0.600950770 0.683440730 0.174199790 0.155706780 0.761879460 0.594069640 0.105086320 0.433244750 0.174043160 0.101264650 0.683686640 0.175459260 0.654449900 0.431047150 0.754396920 0.656865370 0.471450040 0.686885080 0.618390090 0.795293020 0.679566590 0.716575890 0.313970240 0.680489590 0.386949130 0.537532270 0.682936800 0.866165100 0.127239740 0.669410660 0.573270740 0.429369010 0.791415810 0.666642720 0.605305390 0.700155880 0.519861890 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) 0.84915887 0.30765765 0.06334077 0.84982017 0.38519131 0.44411625 0.09912848 0.30749454 0.19233357 0.09917490 0.38358968 0.31825799 0.85636319 0.54043631 0.43701641 0.10242863 0.53748498 0.30714615 0.85011009 0.45895762 0.06561659 0.84534506 0.22973644 0.44204071 0.09970500 0.45863443 0.19210291 0.09519239 0.22900138 0.31403941 0.31849251 0.65540581 0.52091824 0.84943989 0.30800930 0.56537669 0.84964933 0.38419879 0.93842474 0.09941990 0.30904471 0.69366050 0.10012231 0.38748449 0.81309388 0.85074926 0.53787313 0.94803233 0.10445823 0.54228429 0.82624373 0.85103068 0.46373196 0.56340887 0.84534788 0.22898337 0.94246046 0.09984847 0.46654878 0.69217281 0.09555289 0.23003408 0.81508480 0.34912200 0.30765501 0.06336580 0.34908658 0.38564075 0.44378868 0.59909482 0.30778059 0.19238507 0.59987976 0.38387970 0.31871989 0.35465305 0.53794775 0.43007402 0.60830053 0.53879544 0.30884849 0.35161650 0.45836985 0.06862603 0.34523636 0.22964974 0.44185772 0.60220336 0.45942212 0.19380894 0.59533776 0.22929509 0.31413833 0.34890219 0.30816075 0.56485271 0.34994837 0.38430924 0.93923446 0.59898292 0.30839531 0.69302258 0.59940023 0.38628817 0.81303353 0.35045043 0.53626088 0.95235610 0.59758478 0.53895313 0.82488193 0.34950228 0.46390966 0.56405473 0.34551251 0.22896124 0.94260805 0.60037349 0.46435104 0.69071508 0.59532731 0.22969008 0.81485714 0.60159374 0.65875561 0.73863707 0.35397487 0.59295078 0.51860050 0.11115138 0.59017613 0.21166872 0.33466180 0.17811644 0.54061186 0.08429620 0.17715920 0.21615021 0.36452824 0.58918978 0.04657551 0.14214608 0.60211342 0.76749161 0.33443142 0.17729147 0.04092357 0.08465046 0.17920080 0.71439244 0.85765179 0.59226991 0.53321879 0.61362896 0.59133433 0.21331146 0.83440181 0.17826440 0.54093044 0.58464980 0.17753409 0.21603959 0.86074618 0.59033025 0.04415003 0.59351368 0.59561048 0.74270935 0.83453868 0.17731189 0.04076604 0.58455489 0.17867697 0.71470089 0.01217348 0.59317273 0.15042484 0.93341335 0.17525531 0.60131542 0.18309263 0.17385098 0.15581109 0.26390484 0.59370144 0.10552792 0.05025490 0.62003514 0.72112068 0.93333162 0.17397267 0.10110491 0.18393117 0.17575674 0.65433708 0.93906977 0.62126031 0.51893131 0.51363514 0.59373446 0.15250350 0.43360405 0.17488081 0.60095077 0.68344073 0.17419979 0.15570678 0.76187946 0.59406964 0.10508632 0.43324475 0.17404316 0.10126465 0.68368664 0.17545926 0.65444990 0.43104715 0.75439692 0.65686537 0.47145004 0.68688508 0.61839009 0.79529302 0.67956659 0.71657589 0.31397024 0.68048959 0.38694913 0.53753227 0.68293680 0.86616510 0.12723974 0.66941066 0.57327074 0.42936901 0.79141581 0.66664272 0.60530539 0.70015588 0.51986189 position of ions in cartesian coordinates (Angst): 6.50718934 7.79179918 0.68644039 6.51225694 9.75543216 4.81300327 0.75963146 7.78766822 2.08436890 0.75998718 9.71486895 3.44904458 6.56239676 13.68719807 4.73606046 0.78492083 13.61245210 3.32862269 6.51447863 11.62365248 0.71110405 6.47796373 5.81835103 4.79051010 0.76404939 11.61546730 2.08186918 0.72946880 5.79973475 3.40332674 2.44063995 16.59893863 5.64532641 6.50934282 7.80070513 6.12713419 6.51094778 9.73029540 10.16995290 0.76186464 7.82692813 7.51737919 0.76724727 9.81350969 8.81170978 6.51937665 13.62228247 10.27407285 0.80047386 13.73400039 8.95421813 6.52153320 11.74456837 6.10580841 6.47798534 5.79927863 10.21368904 0.76514881 11.81590771 7.50125671 0.73223135 5.82588912 8.83328590 2.67535680 7.79173231 0.68671165 2.67508537 9.76681476 4.80945331 4.59092352 7.79491278 2.08492702 4.59693859 9.72221406 3.45405032 2.71774179 13.62417231 4.66082397 4.66146779 13.64564107 3.34707139 2.69447240 11.60876650 0.74371813 2.64558075 5.81615525 4.78852699 4.61474457 11.63541650 2.10035787 4.56213279 5.80717331 3.40439876 2.67367237 7.80454079 6.12145568 2.68168935 9.73309267 10.17872804 4.59006601 7.81048130 7.51046589 4.59326390 9.78321145 8.81105575 2.68553669 13.58145030 10.32093067 4.57935193 13.64963476 8.93945994 2.67827092 11.74906883 6.11280776 2.64769692 5.79871816 10.21528852 4.60072209 11.76024731 7.48545891 4.56205271 5.81717690 8.83081869 4.61007299 16.68377633 8.00480197 2.71254483 15.01719004 5.62020845 0.85176414 14.94691870 2.29390895 2.56454684 4.51101258 5.85875129 0.64597021 4.48676933 2.34247602 2.79341636 14.92193821 0.50475091 1.08927963 15.24924490 8.31750613 2.56278141 4.49011923 0.44349937 0.64868494 4.53847530 7.74205661 6.57227143 14.99994619 5.77863066 4.70230008 14.97625151 2.31171175 6.39410451 4.51475985 5.86220382 4.48022988 4.49626387 2.34127721 6.59598405 14.95082198 0.47846535 4.54815468 15.08455014 8.04893433 6.39515336 4.49063639 0.44179217 4.47950258 4.52520868 7.74539937 0.09328659 15.02281119 1.63019310 7.15283984 4.43855103 6.51661155 1.40305713 4.40298469 1.68856529 2.02232918 15.03620141 1.14363351 0.38510832 15.70313396 7.81497230 7.15221354 4.40606663 1.09570020 1.40948295 4.45125035 7.09122106 7.19618555 15.73416286 5.62379353 3.93603744 15.03703768 1.65272008 3.32275120 4.42906637 6.51265974 5.23727466 4.41181872 1.68743486 5.83835849 15.04552652 1.13884777 3.31999784 4.40785188 1.09743134 5.23915909 4.44371631 7.09244372 3.30315742 19.10600728 7.11862080 3.61276880 17.39618891 6.70165419 6.09440994 17.21083937 7.76571923 2.40598535 17.23421545 4.19346833 4.11916354 17.29619398 9.38685639 0.97505085 16.95362826 6.21268406 3.29029766 20.04355509 7.22458048 4.63851573 17.73228785 5.63387847 -------------------------------------------------------------------------------------------------------- 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 810246. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9231. 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 2377 Maximum index for augmentation-charges 4209 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2094087E+04 (-0.1161167E+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 = 23424.70993228 -Hartree energ DENC = -37601.49625326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28921480 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01606423 eigenvalues EBANDS = -539.48763471 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2094.08654776 eV energy without entropy = 2094.10261200 energy(sigma->0) = 2094.09190251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2234542E+04 (-0.2146551E+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 = 23424.70993228 -Hartree energ DENC = -37601.49625326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28921480 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00655131 eigenvalues EBANDS = -2774.05187434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.45507632 eV energy without entropy = -140.46162763 energy(sigma->0) = -140.45726009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3219671E+03 (-0.3187772E+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 = 23424.70993228 -Hartree energ DENC = -37601.49625326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28921480 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00331105 eigenvalues EBANDS = -3096.01569225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.42213449 eV energy without entropy = -462.42544554 energy(sigma->0) = -462.42323817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1235551E+02 (-0.1229222E+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 = 23424.70993228 -Hartree energ DENC = -37601.49625326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28921480 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350203 eigenvalues EBANDS = -3108.37139807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.77764933 eV energy without entropy = -474.78115136 energy(sigma->0) = -474.77881668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4639420E+00 (-0.4635678E+00) number of electron 325.9999972 magnetization augmentation part 11.8125604 magnetization Broyden mixing: rms(total) = 0.42094E+01 rms(broyden)= 0.42053E+01 rms(prec ) = 0.43635E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -37601.49625326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28921480 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00350991 eigenvalues EBANDS = -3108.83534799 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.24159137 eV energy without entropy = -475.24510128 energy(sigma->0) = -475.24276134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2924917E+02 (-0.1256850E+02) number of electron 325.9999974 magnetization augmentation part 9.4794192 magnetization Broyden mixing: rms(total) = 0.24802E+01 rms(broyden)= 0.24793E+01 rms(prec ) = 0.25069E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0701 1.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -37993.31139608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.13852001 PAW double counting = 19885.51804416 -19216.04712499 entropy T*S EENTRO = 0.00395333 eigenvalues EBANDS = -2706.88622356 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99242065 eV energy without entropy = -445.99637397 energy(sigma->0) = -445.99373842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1577351E+00 (-0.1583468E+01) number of electron 325.9999973 magnetization augmentation part 8.9181046 magnetization Broyden mixing: rms(total) = 0.10499E+01 rms(broyden)= 0.10497E+01 rms(prec ) = 0.10748E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1987 1.1987 1.1987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38061.58990475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.00709593 PAW double counting = 28223.71634406 -27554.31686305 entropy T*S EENTRO = 0.00333993 eigenvalues EBANDS = -2644.56197434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.15015573 eV energy without entropy = -446.15349566 energy(sigma->0) = -446.15126904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.4997634E+00 (-0.1867563E+00) number of electron 325.9999974 magnetization augmentation part 9.1436311 magnetization Broyden mixing: rms(total) = 0.44670E+00 rms(broyden)= 0.44665E+00 rms(prec ) = 0.46018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0399 1.0399 2.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38075.93239877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.91558352 PAW double counting = 31571.84267957 -30902.17397885 entropy T*S EENTRO = 0.00319676 eigenvalues EBANDS = -2631.89728108 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.65039236 eV energy without entropy = -445.65358912 energy(sigma->0) = -445.65145795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.5172289E-01 (-0.5182863E-01) number of electron 325.9999974 magnetization augmentation part 9.1996896 magnetization Broyden mixing: rms(total) = 0.84638E-01 rms(broyden)= 0.84598E-01 rms(prec ) = 0.89913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4325 2.5012 1.0906 1.0906 1.0477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38123.06250567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07800312 PAW double counting = 34608.07354751 -33938.61499954 entropy T*S EENTRO = 0.00322281 eigenvalues EBANDS = -2588.66774418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59866947 eV energy without entropy = -445.60189227 energy(sigma->0) = -445.59974374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.8813033E-02 (-0.1258636E-01) number of electron 325.9999974 magnetization augmentation part 9.1549934 magnetization Broyden mixing: rms(total) = 0.50179E-01 rms(broyden)= 0.50140E-01 rms(prec ) = 0.53827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.4156 1.7588 0.9780 1.0652 1.0652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38133.85808712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82702229 PAW double counting = 34987.28984546 -34317.79260801 entropy T*S EENTRO = 0.00321398 eigenvalues EBANDS = -2578.66867559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.60748250 eV energy without entropy = -445.61069648 energy(sigma->0) = -445.60855383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.4347816E-02 (-0.2098043E-02) number of electron 325.9999974 magnetization augmentation part 9.1688392 magnetization Broyden mixing: rms(total) = 0.19502E-01 rms(broyden)= 0.19485E-01 rms(prec ) = 0.23041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4358 2.5323 1.9058 1.0952 0.9997 1.0410 1.0410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38132.99618866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.70856145 PAW double counting = 34842.24504884 -34172.61973044 entropy T*S EENTRO = 0.00319974 eigenvalues EBANDS = -2579.54452774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61183032 eV energy without entropy = -445.61503005 energy(sigma->0) = -445.61289689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2263396E-02 (-0.5436002E-03) number of electron 325.9999974 magnetization augmentation part 9.1716838 magnetization Broyden mixing: rms(total) = 0.11322E-01 rms(broyden)= 0.11316E-01 rms(prec ) = 0.14579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 2.7928 2.4598 0.9492 1.1126 1.1126 1.0426 1.0426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38135.55503870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86643476 PAW double counting = 34838.07474828 -34168.45368002 entropy T*S EENTRO = 0.00319877 eigenvalues EBANDS = -2577.14156329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61409371 eV energy without entropy = -445.61729249 energy(sigma->0) = -445.61515997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2575011E-02 (-0.3223157E-03) number of electron 325.9999974 magnetization augmentation part 9.1663400 magnetization Broyden mixing: rms(total) = 0.67966E-02 rms(broyden)= 0.67907E-02 rms(prec ) = 0.91353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 2.6852 2.3425 1.0383 1.0383 1.0712 1.0712 0.9921 0.9921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.45642709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96283941 PAW double counting = 34811.21462919 -34141.58439911 entropy T*S EENTRO = 0.00319431 eigenvalues EBANDS = -2575.34831193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61666872 eV energy without entropy = -445.61986304 energy(sigma->0) = -445.61773349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.7150145E-03 (-0.5090002E-04) number of electron 325.9999974 magnetization augmentation part 9.1691197 magnetization Broyden mixing: rms(total) = 0.48032E-02 rms(broyden)= 0.48010E-02 rms(prec ) = 0.73267E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.7748 2.2821 1.4758 1.0508 1.0508 1.1098 1.1098 0.9727 0.7186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.29681585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95405843 PAW double counting = 34807.17889402 -34137.54988235 entropy T*S EENTRO = 0.00319443 eigenvalues EBANDS = -2575.49863891 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61738374 eV energy without entropy = -445.62057817 energy(sigma->0) = -445.61844855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1907600E-02 (-0.5304703E-04) number of electron 325.9999974 magnetization augmentation part 9.1691638 magnetization Broyden mixing: rms(total) = 0.32726E-02 rms(broyden)= 0.32698E-02 rms(prec ) = 0.51911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4802 3.3097 2.4233 2.2513 0.9939 0.9939 1.0507 1.0507 1.0808 0.8747 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.73674637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97985314 PAW double counting = 34799.39049643 -34129.77032112 entropy T*S EENTRO = 0.00319428 eigenvalues EBANDS = -2575.07757419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61929134 eV energy without entropy = -445.62248562 energy(sigma->0) = -445.62035610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2436089E-02 (-0.4202154E-04) number of electron 325.9999974 magnetization augmentation part 9.1696842 magnetization Broyden mixing: rms(total) = 0.32607E-02 rms(broyden)= 0.32595E-02 rms(prec ) = 0.39778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 3.7726 2.4822 2.4822 0.9975 0.9975 1.0354 1.0354 1.0358 1.0358 0.9749 0.8047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.93138835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99003839 PAW double counting = 34789.06982537 -34119.45193602 entropy T*S EENTRO = 0.00319304 eigenvalues EBANDS = -2574.89326633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62172743 eV energy without entropy = -445.62492046 energy(sigma->0) = -445.62279177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1036399E-02 (-0.2867286E-04) number of electron 325.9999974 magnetization augmentation part 9.1706374 magnetization Broyden mixing: rms(total) = 0.19386E-02 rms(broyden)= 0.19367E-02 rms(prec ) = 0.23900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 4.0155 2.5294 2.5294 1.1143 1.1143 1.0803 1.0803 1.0392 0.9962 0.9962 0.8318 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.84585859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99088339 PAW double counting = 34793.85982307 -34124.24186396 entropy T*S EENTRO = 0.00319278 eigenvalues EBANDS = -2574.98074702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62276383 eV energy without entropy = -445.62595661 energy(sigma->0) = -445.62382809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.6041055E-03 (-0.1823569E-04) number of electron 325.9999974 magnetization augmentation part 9.1705596 magnetization Broyden mixing: rms(total) = 0.23363E-02 rms(broyden)= 0.23344E-02 rms(prec ) = 0.25651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5809 4.9619 2.7178 2.2934 1.7509 0.9891 0.9891 0.9973 0.9973 1.0899 1.0899 1.0432 0.8163 0.8163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.64805598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98891386 PAW double counting = 34802.29282245 -34132.67449746 entropy T*S EENTRO = 0.00319288 eigenvalues EBANDS = -2575.17755017 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62336793 eV energy without entropy = -445.62656081 energy(sigma->0) = -445.62443222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2643461E-03 (-0.4417532E-05) number of electron 325.9999974 magnetization augmentation part 9.1701396 magnetization Broyden mixing: rms(total) = 0.18601E-02 rms(broyden)= 0.18599E-02 rms(prec ) = 0.20102E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6727 6.1165 2.9502 2.3624 2.3624 1.0369 1.0369 1.0049 1.0049 0.8970 0.8970 0.9455 0.9455 0.9285 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.52775422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98751036 PAW double counting = 34804.19626685 -34134.57775708 entropy T*S EENTRO = 0.00319300 eigenvalues EBANDS = -2575.29689768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62363228 eV energy without entropy = -445.62682528 energy(sigma->0) = -445.62469661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1446292E-03 (-0.5655226E-05) number of electron 325.9999974 magnetization augmentation part 9.1703614 magnetization Broyden mixing: rms(total) = 0.62256E-03 rms(broyden)= 0.62094E-03 rms(prec ) = 0.71984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6527 6.5024 3.0402 2.3498 2.3498 1.0337 1.0337 0.9774 0.9774 1.0322 1.0322 0.9463 0.9463 0.9361 0.9361 0.6968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.33754328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98345146 PAW double counting = 34805.61436957 -34135.99409404 entropy T*S EENTRO = 0.00319321 eigenvalues EBANDS = -2575.48496033 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62377691 eV energy without entropy = -445.62697012 energy(sigma->0) = -445.62484131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.4645450E-04 (-0.9280507E-06) number of electron 325.9999974 magnetization augmentation part 9.1701230 magnetization Broyden mixing: rms(total) = 0.39949E-03 rms(broyden)= 0.39923E-03 rms(prec ) = 0.48621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 6.7384 3.0720 2.4732 2.2427 1.0664 1.0664 1.2405 1.2405 0.9888 0.9888 0.9606 0.9606 0.8702 0.8702 0.8041 0.8041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.28255101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98403858 PAW double counting = 34805.35283855 -34135.73312001 entropy T*S EENTRO = 0.00319323 eigenvalues EBANDS = -2575.54002920 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62382336 eV energy without entropy = -445.62701659 energy(sigma->0) = -445.62488777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4662542E-04 (-0.4109641E-06) number of electron 325.9999974 magnetization augmentation part 9.1700410 magnetization Broyden mixing: rms(total) = 0.30254E-03 rms(broyden)= 0.30242E-03 rms(prec ) = 0.36694E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6839 7.2894 3.1110 2.4302 2.4302 1.6502 1.0266 1.0266 0.9933 0.9933 1.0506 1.0506 1.1077 1.1077 0.8858 0.8858 0.8464 0.7415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.20023828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98392802 PAW double counting = 34804.39868383 -34134.77882590 entropy T*S EENTRO = 0.00319320 eigenvalues EBANDS = -2575.62241735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62386999 eV energy without entropy = -445.62706319 energy(sigma->0) = -445.62493439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.3463566E-04 (-0.2035916E-06) number of electron 325.9999974 magnetization augmentation part 9.1700208 magnetization Broyden mixing: rms(total) = 0.22991E-03 rms(broyden)= 0.22984E-03 rms(prec ) = 0.27139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7161 7.4910 3.4530 2.4932 2.3221 2.3221 1.0563 1.0563 1.1566 1.1566 1.0051 1.0051 1.0636 1.0636 0.8864 0.8864 0.8726 0.8726 0.7263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.11147513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98329377 PAW double counting = 34802.98009292 -34133.36026939 entropy T*S EENTRO = 0.00319317 eigenvalues EBANDS = -2575.71054645 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62390462 eV energy without entropy = -445.62709779 energy(sigma->0) = -445.62496901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2280542E-04 (-0.2478928E-06) number of electron 325.9999974 magnetization augmentation part 9.1700831 magnetization Broyden mixing: rms(total) = 0.17205E-03 rms(broyden)= 0.17192E-03 rms(prec ) = 0.19288E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 7.7220 3.7559 2.9086 2.3007 2.3007 1.0377 1.0377 1.1619 1.1619 0.9970 0.9970 1.1339 1.1339 0.8817 0.8817 0.9513 0.9513 0.7873 0.7873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38137.02366591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98217488 PAW double counting = 34802.16766864 -34132.54795180 entropy T*S EENTRO = 0.00319315 eigenvalues EBANDS = -2575.79715289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62392743 eV energy without entropy = -445.62712058 energy(sigma->0) = -445.62499181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.9888870E-05 (-0.1670832E-06) number of electron 325.9999974 magnetization augmentation part 9.1700831 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23424.70993228 -Hartree energ DENC = -38136.99054348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98249653 PAW double counting = 34802.33613384 -34132.71645961 entropy T*S EENTRO = 0.00319314 eigenvalues EBANDS = -2575.83056423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62393732 eV energy without entropy = -445.62713046 energy(sigma->0) = -445.62500170 -------------------------------------------------------------------------------------------------------- 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 -89.2995 2 -89.3355 3 -89.2968 4 -89.3140 5 -89.6502 6 -89.6064 7 -89.2113 8 -89.6532 9 -89.2123 10 -89.6477 11 -91.5627 12 -89.2591 13 -89.3115 14 -89.2777 15 -89.3799 16 -89.5782 17 -89.5814 18 -89.3390 19 -89.6445 20 -89.3682 21 -89.6559 22 -89.2933 23 -89.3584 24 -89.3004 25 -89.3153 26 -89.8234 27 -89.5974 28 -89.1759 29 -89.6569 30 -89.2114 31 -89.6472 32 -89.2678 33 -89.3169 34 -89.2706 35 -89.3660 36 -89.5006 37 -89.8197 38 -89.3762 39 -89.6416 40 -89.3923 41 -89.6536 42 -91.3552 43 -76.9974 44 -76.4991 45 -76.4681 46 -76.4697 47 -76.4253 48 -76.4293 49 -76.4692 50 -76.4727 51 -76.4974 52 -76.4755 53 -76.4605 54 -76.4684 55 -76.4762 56 -76.8664 57 -76.4718 58 -76.4640 59 -39.7046 60 -39.7826 61 -39.8126 62 -39.6845 63 -40.4034 64 -39.8129 65 -39.7860 66 -40.5905 67 -39.6392 68 -39.7918 69 -39.8111 70 -39.6943 71 -39.8118 72 -39.7801 73 -39.5764 74 -71.1288 75 -81.4678 76 -81.4805 77 -81.2808 78 -81.9585 79 -79.1293 80 -81.8107 E-fermi : -0.0659 XC(G=0): -5.5280 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2863 2.00000 2 -25.9593 2.00000 3 -25.7274 2.00000 4 -25.5190 2.00000 5 -25.2973 2.00000 6 -23.5772 2.00000 7 -21.2718 2.00000 8 -21.2027 2.00000 9 -21.1596 2.00000 10 -21.0729 2.00000 11 -20.8952 2.00000 12 -20.7874 2.00000 13 -20.6996 2.00000 14 -20.6870 2.00000 15 -20.6739 2.00000 16 -20.6721 2.00000 17 -20.6704 2.00000 18 -20.6701 2.00000 19 -20.6664 2.00000 20 -20.2349 2.00000 21 -20.1743 2.00000 22 -20.1315 2.00000 23 -16.6203 2.00000 24 -11.8797 2.00000 25 -11.2694 2.00000 26 -11.0749 2.00000 27 -10.8132 2.00000 28 -10.7638 2.00000 29 -10.6053 2.00000 30 -10.3775 2.00000 31 -10.3050 2.00000 32 -10.2070 2.00000 33 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2.00000 86 -5.9028 2.00000 87 -5.8458 2.00000 88 -5.7715 2.00000 89 -5.6867 2.00000 90 -5.5786 2.00000 91 -5.4508 2.00000 92 -5.3606 2.00000 93 -5.3242 2.00000 94 -5.2271 2.00000 95 -5.2061 2.00000 96 -5.1576 2.00000 97 -5.0840 2.00000 98 -5.0595 2.00000 99 -4.9190 2.00000 100 -4.8224 2.00000 101 -4.7874 2.00000 102 -4.7196 2.00000 103 -4.6130 2.00000 104 -4.5418 2.00000 105 -4.5045 2.00000 106 -4.4901 2.00000 107 -4.4769 2.00000 108 -4.3797 2.00000 109 -4.3195 2.00000 110 -4.2650 2.00000 111 -4.2273 2.00000 112 -4.1981 2.00000 113 -4.1695 2.00000 114 -4.1602 2.00000 115 -4.1498 2.00000 116 -4.0739 2.00000 117 -4.0518 2.00000 118 -4.0161 2.00000 119 -3.9756 2.00000 120 -3.8874 2.00000 121 -3.8706 2.00000 122 -3.7257 2.00000 123 -3.6845 2.00000 124 -3.6038 2.00000 125 -3.5869 2.00000 126 -3.3960 2.00000 127 -3.3193 2.00000 128 -3.2640 2.00000 129 -3.2505 2.00000 130 -3.2465 2.00000 131 -3.2381 2.00000 132 -3.2149 2.00000 133 -3.1269 2.00000 134 -3.0905 2.00000 135 -3.0460 2.00000 136 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-.160E+02 -.889E-04 -.570E-03 0.273E-03 0.378E+02 -.830E+03 -.543E+02 -.385E+02 0.883E+03 0.602E+02 0.615E+00 -.523E+02 -.576E+01 0.989E-04 -.925E-03 -.102E-03 -.222E+03 -.828E+03 0.305E+03 0.248E+03 0.840E+03 -.331E+03 -.262E+02 -.122E+02 0.259E+02 -.571E-05 -.958E-03 0.244E-03 ----------------------------------------------------------------------------------------------- -.630E+02 0.437E+02 0.289E+02 -.284E-13 -.341E-12 0.171E-12 0.630E+02 -.437E+02 -.288E+02 0.123E-02 -.345E-02 -.100E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50719 7.79180 0.68644 0.001487 0.010967 0.000914 6.51226 9.75543 4.81300 -0.010356 -0.003955 -0.001578 0.75963 7.78767 2.08437 0.003724 0.001314 0.007758 0.75999 9.71487 3.44904 -0.004733 -0.004157 0.023066 6.56240 13.68720 4.73606 0.003656 -0.046457 -0.030163 0.78492 13.61245 3.32862 0.007193 -0.027615 0.016015 6.51448 11.62365 0.71110 0.002216 0.024112 -0.046539 6.47796 5.81835 4.79051 0.002174 0.008953 -0.008326 0.76405 11.61547 2.08187 -0.021307 -0.015998 -0.033281 0.72947 5.79973 3.40333 0.004139 0.016308 0.011632 2.44064 16.59894 5.64533 -0.021873 0.028573 0.117763 6.50934 7.80071 6.12713 0.005004 -0.004142 0.002195 6.51095 9.73030 10.16995 0.011258 0.005953 -0.018889 0.76186 7.82693 7.51738 0.006644 0.004386 0.000885 0.76725 9.81351 8.81171 -0.006994 -0.008796 -0.015805 6.51938 13.62228 10.27407 0.032916 0.024982 -0.024611 0.80047 13.73400 8.95422 0.017454 -0.142420 0.083145 6.52153 11.74457 6.10581 -0.003243 -0.016686 0.002263 6.47799 5.79928 10.21369 0.004014 0.011420 -0.009614 0.76515 11.81591 7.50126 -0.008157 -0.036423 0.037528 0.73223 5.82589 8.83329 0.003690 0.022359 0.003532 2.67536 7.79173 0.68671 0.002533 -0.008916 0.002129 2.67509 9.76681 4.80945 0.017759 -0.051297 -0.019540 4.59092 7.79491 2.08493 0.001100 0.012826 0.015720 4.59694 9.72221 3.45405 0.007855 0.010735 0.013261 2.71774 13.62417 4.66082 -0.024127 0.072598 0.029685 4.66147 13.64564 3.34707 -0.020362 -0.026010 0.058693 2.69447 11.60877 0.74372 0.020609 -0.027722 0.025136 2.64558 5.81616 4.78853 -0.001313 0.024249 -0.006563 4.61474 11.63542 2.10036 0.036497 -0.019065 -0.027976 4.56213 5.80717 3.40440 0.000033 0.012394 0.008981 2.67367 7.80454 6.12146 -0.002550 -0.010436 -0.001863 2.68169 9.73309 10.17873 -0.010380 -0.013806 -0.017795 4.59007 7.81048 7.51047 -0.003809 -0.003021 -0.007254 4.59326 9.78321 8.81106 0.008388 -0.005723 0.009625 2.68554 13.58145 10.32093 0.076370 0.013412 0.013781 4.57935 13.64963 8.93946 0.063502 0.136777 -0.071281 2.67827 11.74907 6.11281 -0.003198 -0.052511 0.013597 2.64770 5.79872 10.21529 -0.001624 0.009011 -0.007923 4.60072 11.76025 7.48546 0.006576 -0.002926 0.026434 4.56205 5.81718 8.83082 0.001124 0.009058 0.011575 4.61007 16.68378 8.00480 0.030672 0.141182 0.099713 2.71254 15.01719 5.62021 -0.181456 0.093447 -0.158938 0.85176 14.94692 2.29391 0.002100 -0.025948 0.039165 2.56455 4.51101 5.85875 -0.009720 0.017189 -0.001069 0.64597 4.48677 2.34248 -0.007299 0.012911 0.005149 2.79342 14.92194 0.50475 0.036846 -0.013682 0.024849 1.08928 15.24924 8.31751 -0.190189 -0.033819 -0.200390 2.56278 4.49012 0.44350 -0.007078 0.005797 -0.004005 0.64868 4.53848 7.74206 -0.007626 0.013161 0.006121 6.57227 14.99995 5.77863 0.030123 -0.014829 0.010331 4.70230 14.97625 2.31171 0.020065 -0.024629 0.019143 6.39410 4.51476 5.86220 -0.006936 0.003912 -0.003889 4.48023 4.49626 2.34128 -0.008024 0.006384 0.005467 6.59598 14.95082 0.47847 0.005625 0.010588 -0.009597 4.54815 15.08455 8.04893 -0.043280 -0.205286 0.071489 6.39515 4.49064 0.44179 -0.007910 0.006584 -0.005843 4.47950 4.52521 7.74540 -0.007554 0.005612 0.006005 0.09329 15.02281 1.63019 -0.029535 0.028307 -0.005716 7.15284 4.43855 6.51661 0.011695 -0.001454 0.007839 1.40306 4.40298 1.68857 0.011105 0.001473 -0.005472 2.02233 15.03620 1.14363 -0.019079 0.016192 0.019043 0.38511 15.70313 7.81497 -0.001831 -0.023192 0.124115 7.15221 4.40607 1.09570 0.010424 0.000212 0.006248 1.40948 4.45125 7.09122 0.011113 0.003667 -0.004776 7.19619 15.73416 5.62379 -0.126209 0.035080 -0.069468 3.93604 15.03704 1.65272 -0.020876 0.019699 -0.013973 3.32275 4.42907 6.51266 0.012439 0.006414 0.007013 5.23727 4.41182 1.68743 0.010949 -0.000529 -0.007435 5.83836 15.04553 1.13885 -0.025476 0.011647 0.014541 3.32000 4.40785 1.09743 0.011301 -0.000276 0.007374 5.23916 4.44372 7.09244 0.013209 -0.001905 -0.006768 3.30316 19.10601 7.11862 0.000709 -0.585985 -0.120184 3.61277 17.39619 6.70165 0.705136 0.107209 -0.652496 6.09441 17.21084 7.76572 -0.019743 -0.083768 0.067032 2.40599 17.23422 4.19347 0.222699 0.035788 0.025519 4.11916 17.29619 9.38686 -0.146403 0.030466 -0.134452 0.97505 16.95363 6.21268 0.048708 -0.091404 0.010549 3.29030 20.04356 7.22458 -0.066955 0.739248 0.135260 4.63852 17.73229 5.63388 -0.465632 -0.177768 0.506192 ----------------------------------------------------------------------------------- total drift: 0.035017 0.032272 0.035290 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.6239373157 eV energy without entropy= -445.6271304553 energy(sigma->0) = -445.62500170 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.706 2 0.722 0.931 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.935 0.063 1.720 5 0.705 0.924 0.155 1.783 6 0.707 0.932 0.150 1.790 7 0.724 0.942 0.060 1.726 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.916 0.147 1.770 11 0.629 0.949 0.483 2.061 12 0.724 0.929 0.058 1.711 13 0.722 0.933 0.062 1.718 14 0.724 0.924 0.057 1.705 15 0.722 0.920 0.060 1.703 16 0.709 0.926 0.149 1.783 17 0.706 0.925 0.158 1.789 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.771 20 0.724 0.919 0.055 1.698 21 0.706 0.914 0.147 1.768 22 0.723 0.927 0.057 1.707 23 0.722 0.928 0.061 1.712 24 0.723 0.926 0.057 1.706 25 0.722 0.933 0.062 1.718 26 0.709 0.913 0.148 1.770 27 0.708 0.929 0.151 1.788 28 0.723 0.950 0.061 1.735 29 0.706 0.914 0.147 1.768 30 0.723 0.944 0.060 1.727 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.722 0.933 0.062 1.718 34 0.724 0.927 0.057 1.709 35 0.722 0.926 0.061 1.709 36 0.708 0.939 0.151 1.798 37 0.706 0.907 0.148 1.762 38 0.722 0.929 0.058 1.709 39 0.706 0.917 0.148 1.771 40 0.722 0.925 0.057 1.704 41 0.706 0.915 0.148 1.769 42 0.626 0.951 0.486 2.063 43 1.239 2.965 0.006 4.210 44 1.247 2.932 0.009 4.189 45 1.247 2.931 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.249 2.932 0.010 4.191 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.936 0.010 4.192 52 1.248 2.932 0.009 4.189 53 1.247 2.931 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.236 2.971 0.005 4.212 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 0.138 0.006 0.000 0.144 63 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.156 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 0.137 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.008 0.001 0.152 74 1.007 2.018 0.016 3.040 75 1.474 3.751 0.006 5.231 76 1.476 3.748 0.006 5.230 77 1.476 3.746 0.006 5.228 78 1.473 3.754 0.005 5.233 79 1.471 3.755 0.008 5.234 80 1.496 3.620 0.008 5.123 -------------------------------------------------- tot 61.82 110.43 4.98 177.23 total amount of memory used by VASP MPI-rank0 810246. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9231. 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): 715.923 User time (sec): 714.211 System time (sec): 1.712 Elapsed time (sec): 716.014 Maximum memory used (kb): 1575836. Average memory used (kb): N/A Minor page faults: 166884 Major page faults: 0 Voluntary context switches: 7803