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 20:57:15 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.65 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 9 2.35 5 2.35 26 2.35 7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.851 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.35 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.348 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.355 0.539 0.432- 43 1.66 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.308 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.35 37 0.598 0.538 0.826- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.356 0.592 0.520- 11 1.63 26 1.66 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.120 0.598 0.748- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.593 0.744- 42 1.63 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.022 0.622 0.739- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.621 0.519- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.453 0.724 0.642- 74 1.04 74 0.459 0.683 0.639- 73 1.04 11 1.68 42 1.69 75 0.801 0.674 0.721- 42 1.61 76 0.376 0.681 0.393- 11 1.60 77 0.561 0.680 0.878- 42 1.60 78 0.131 0.669 0.542- 11 1.62 79 0.441 0.792 0.653- 80 1.64 80 0.574 0.783 0.537- 79 1.64 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848294380 0.306983690 0.063210040 0.848525570 0.385207450 0.444845740 0.098175580 0.306919640 0.193125460 0.098306170 0.383200620 0.317998310 0.854783170 0.540895260 0.435760540 0.102828550 0.537239400 0.307928800 0.850512260 0.458557440 0.064706380 0.844779750 0.229138790 0.442066660 0.099317000 0.458378160 0.193014100 0.094705350 0.228409620 0.314185380 0.336867440 0.656115010 0.525519260 0.848562920 0.307566680 0.564521800 0.849257910 0.383567790 0.939040010 0.098687160 0.307943020 0.693517120 0.099254730 0.386044500 0.812168570 0.850823200 0.537301970 0.948874200 0.100697860 0.541204500 0.823537470 0.850098110 0.464018430 0.562917920 0.844797060 0.228357600 0.942596870 0.098839220 0.464833330 0.693257950 0.094905950 0.229197030 0.814965120 0.348075850 0.306904030 0.063242610 0.348490450 0.385107030 0.444573920 0.598170520 0.306906500 0.192971440 0.598708730 0.383235650 0.317800630 0.354664300 0.538647350 0.432303570 0.606449710 0.537558060 0.307863460 0.349609270 0.458054510 0.066526620 0.344777190 0.229044910 0.441992620 0.601135930 0.458539290 0.192707250 0.594740920 0.228446100 0.314145680 0.348482160 0.307533440 0.564239410 0.348966410 0.383477020 0.939353710 0.598418350 0.307714210 0.693394360 0.599052900 0.385534510 0.812379820 0.348420070 0.536464230 0.951177360 0.597742790 0.538354270 0.825607580 0.348782910 0.463392740 0.563670540 0.344796840 0.228320330 0.942694980 0.599568100 0.463679550 0.692167680 0.594750300 0.229124890 0.814940460 0.599634610 0.657713120 0.743123080 0.356396200 0.592211720 0.519930710 0.111370160 0.589715690 0.212450650 0.333943240 0.177788970 0.541302690 0.083694750 0.176729820 0.216030940 0.361966770 0.588754710 0.046539810 0.120465150 0.597879860 0.748270980 0.333802790 0.176723870 0.041042580 0.083983740 0.178251260 0.714765520 0.848121100 0.594667530 0.522406900 0.613915120 0.589641850 0.211486710 0.833802190 0.177945470 0.541546900 0.583877390 0.176762120 0.215996440 0.861571190 0.589700410 0.044404540 0.593834240 0.593449590 0.744057260 0.833890370 0.176772430 0.040990750 0.583866880 0.178137270 0.714899430 0.011662020 0.593195370 0.152042050 0.933058630 0.174697170 0.601742240 0.182662590 0.173291110 0.155813270 0.262036930 0.593468170 0.106192720 0.021784280 0.621835450 0.738513360 0.932814860 0.173376030 0.101276020 0.183310170 0.174842600 0.654673860 0.941245110 0.621330800 0.518739240 0.512794850 0.593364840 0.152199440 0.433119900 0.174490010 0.601523310 0.682812210 0.173363560 0.155739470 0.761756890 0.593728490 0.104802710 0.432747590 0.173326530 0.101296320 0.683178300 0.174820030 0.654762840 0.452888840 0.723923740 0.641608080 0.459056880 0.682797780 0.638637430 0.800740530 0.673778650 0.720523850 0.376075070 0.680538370 0.392632280 0.560780500 0.680310800 0.878215860 0.130904130 0.668557770 0.541979070 0.441246260 0.792214900 0.653459070 0.574407090 0.783217890 0.537121660 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) 0.84829438 0.30698369 0.06321004 0.84852557 0.38520745 0.44484574 0.09817558 0.30691964 0.19312546 0.09830617 0.38320062 0.31799831 0.85478317 0.54089526 0.43576054 0.10282855 0.53723940 0.30792880 0.85051226 0.45855744 0.06470638 0.84477975 0.22913879 0.44206666 0.09931700 0.45837816 0.19301410 0.09470535 0.22840962 0.31418538 0.33686744 0.65611501 0.52551926 0.84856292 0.30756668 0.56452180 0.84925791 0.38356779 0.93904001 0.09868716 0.30794302 0.69351712 0.09925473 0.38604450 0.81216857 0.85082320 0.53730197 0.94887420 0.10069786 0.54120450 0.82353747 0.85009811 0.46401843 0.56291792 0.84479706 0.22835760 0.94259687 0.09883922 0.46483333 0.69325795 0.09490595 0.22919703 0.81496512 0.34807585 0.30690403 0.06324261 0.34849045 0.38510703 0.44457392 0.59817052 0.30690650 0.19297144 0.59870873 0.38323565 0.31780063 0.35466430 0.53864735 0.43230357 0.60644971 0.53755806 0.30786346 0.34960927 0.45805451 0.06652662 0.34477719 0.22904491 0.44199262 0.60113593 0.45853929 0.19270725 0.59474092 0.22844610 0.31414568 0.34848216 0.30753344 0.56423941 0.34896641 0.38347702 0.93935371 0.59841835 0.30771421 0.69339436 0.59905290 0.38553451 0.81237982 0.34842007 0.53646423 0.95117736 0.59774279 0.53835427 0.82560758 0.34878291 0.46339274 0.56367054 0.34479684 0.22832033 0.94269498 0.59956810 0.46367955 0.69216768 0.59475030 0.22912489 0.81494046 0.59963461 0.65771312 0.74312308 0.35639620 0.59221172 0.51993071 0.11137016 0.58971569 0.21245065 0.33394324 0.17778897 0.54130269 0.08369475 0.17672982 0.21603094 0.36196677 0.58875471 0.04653981 0.12046515 0.59787986 0.74827098 0.33380279 0.17672387 0.04104258 0.08398374 0.17825126 0.71476552 0.84812110 0.59466753 0.52240690 0.61391512 0.58964185 0.21148671 0.83380219 0.17794547 0.54154690 0.58387739 0.17676212 0.21599644 0.86157119 0.58970041 0.04440454 0.59383424 0.59344959 0.74405726 0.83389037 0.17677243 0.04099075 0.58386688 0.17813727 0.71489943 0.01166202 0.59319537 0.15204205 0.93305863 0.17469717 0.60174224 0.18266259 0.17329111 0.15581327 0.26203693 0.59346817 0.10619272 0.02178428 0.62183545 0.73851336 0.93281486 0.17337603 0.10127602 0.18331017 0.17484260 0.65467386 0.94124511 0.62133080 0.51873924 0.51279485 0.59336484 0.15219944 0.43311990 0.17449001 0.60152331 0.68281221 0.17336356 0.15573947 0.76175689 0.59372849 0.10480271 0.43274759 0.17332653 0.10129632 0.68317830 0.17482003 0.65476284 0.45288884 0.72392374 0.64160808 0.45905688 0.68279778 0.63863743 0.80074053 0.67377865 0.72052385 0.37607507 0.68053837 0.39263228 0.56078050 0.68031080 0.87821586 0.13090413 0.66855777 0.54197907 0.44124626 0.79221490 0.65345907 0.57440709 0.78321789 0.53712166 position of ions in cartesian coordinates (Angst): 6.50056466 7.77473033 0.68502364 6.50233630 9.75584092 4.82090894 0.75232929 7.77310819 2.09295082 0.75333001 9.70501554 3.44623037 6.55028891 13.69882153 4.72245027 0.78798546 13.60623249 3.33710447 6.51756050 11.61351744 0.70123986 6.47363170 5.80321482 4.79079133 0.76107610 11.60897696 2.09174399 0.72573657 5.78474772 3.40490865 2.58144888 16.61689997 5.69518886 6.50262251 7.78949525 6.11786952 6.50794829 9.71431456 10.17662074 0.75624958 7.79902651 7.51582534 0.76059892 9.77704022 8.80168196 6.51994326 13.60781715 10.28319641 0.77165777 13.70665341 8.92488968 6.51438683 11.75182356 6.10048786 6.47376435 5.78343025 10.21516736 0.75741483 11.77246188 7.51301665 0.72727379 5.80468982 8.83198890 2.66734005 7.77271284 0.68537661 2.67051717 9.75329766 4.81796316 4.58384051 7.77277540 2.09128167 4.58796487 9.70590272 3.44408806 2.71782800 13.64189052 4.68498619 4.64728477 13.61430294 3.33639636 2.67909080 11.60078013 0.72096628 2.64206208 5.80083720 4.78998894 4.60656475 11.61305777 2.08841857 4.55755914 5.78567162 3.40447841 2.67045364 7.78865341 6.11480919 2.67416450 9.71201570 10.18002039 4.58573966 7.79323163 7.51449496 4.59060228 9.76412411 8.80397133 2.66997784 13.58660038 10.30815636 4.58056277 13.63446791 8.94732400 2.67275832 11.73597721 6.10864420 2.64221266 5.78248634 10.21623060 4.59455031 11.74324102 7.50120111 4.55763102 5.80286279 8.83172165 4.59505998 16.65737402 8.05341803 2.73109972 14.99847246 5.63462429 0.85344067 14.93525751 2.30238293 2.55904044 4.50271901 5.86623799 0.64136124 4.47589477 2.34118346 2.77378756 14.91091954 0.50436402 0.92313649 15.14202491 8.10920716 2.55796416 4.47574408 0.44478911 0.64357580 4.51442706 7.74609978 6.49923680 15.06066880 5.66145940 4.70449296 14.93338742 2.29193646 6.38950956 4.50668256 5.86888456 4.47431083 4.47671280 2.34080958 6.60230619 14.93487052 0.48122355 4.55061116 15.02982301 8.06354198 6.39018529 4.47697392 0.44422742 4.47423029 4.51154013 7.74755100 0.08936723 15.02338458 1.64771923 7.15012159 4.42441547 6.52123711 1.39976169 4.38880531 1.68858892 2.00801520 15.03029357 1.15083812 0.16693512 15.74872897 8.00346130 7.14825355 4.39095601 1.09755456 1.40472416 4.42809866 7.09487084 7.21285540 15.73594811 5.62171202 3.92959822 15.02767661 1.64942490 3.31904111 4.41916889 6.51886451 5.23245825 4.39064019 1.68778913 5.83741922 15.03688648 1.13577422 3.31618806 4.38970236 1.09777456 5.23526363 4.42752704 7.09583514 3.47053247 18.33423742 6.95327358 3.51779878 17.29267314 6.92107987 6.13615476 17.06425285 7.80850430 2.88190087 17.23545087 4.25505810 4.29731705 17.22968738 9.51745361 1.00313144 16.93202779 5.87356810 3.38131422 20.06379300 7.08170584 4.40173897 19.83593293 5.82092708 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2350 Maximum index for augmentation-charges 4214 (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) : 0.2096736E+04 (-0.1159949E+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 = 22048.44947818 -Hartree energ DENC = -36231.61733326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78060969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02532373 eigenvalues EBANDS = -529.98922734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.73620390 eV energy without entropy = 2096.71088017 energy(sigma->0) = 2096.72776265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2148 total energy-change (2. order) :-0.2236398E+04 (-0.2149268E+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 = 22048.44947818 -Hartree energ DENC = -36231.61733326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78060969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00354373 eigenvalues EBANDS = -2766.36550133 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.66185009 eV energy without entropy = -139.66539383 energy(sigma->0) = -139.66303134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3221139E+03 (-0.3184562E+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 = 22048.44947818 -Hartree energ DENC = -36231.61733326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78060969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01604740 eigenvalues EBANDS = -3088.49190974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.77575483 eV energy without entropy = -461.79180223 energy(sigma->0) = -461.78110397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1372607E+02 (-0.1344277E+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 = 22048.44947818 -Hartree energ DENC = -36231.61733326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78060969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02152747 eigenvalues EBANDS = -3102.18040186 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.50182183 eV energy without entropy = -475.48029436 energy(sigma->0) = -475.49464601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.5210356E+00 (-0.5205924E+00) number of electron 325.9999635 magnetization augmentation part 12.3518643 magnetization Broyden mixing: rms(total) = 0.43404E+01 rms(broyden)= 0.43374E+01 rms(prec ) = 0.45466E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36231.61733326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78060969 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02450190 eigenvalues EBANDS = -3102.69846299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.02285738 eV energy without entropy = -475.99835548 energy(sigma->0) = -476.01469008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1887456E+02 (-0.1970068E+02) number of electron 325.9999694 magnetization augmentation part 7.8787530 magnetization Broyden mixing: rms(total) = 0.41121E+01 rms(broyden)= 0.41102E+01 rms(prec ) = 0.45114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5393 0.5393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36618.04816348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.11785095 PAW double counting = 19961.46767900 -19293.09755813 entropy T*S EENTRO = 0.02016182 eigenvalues EBANDS = -2717.93962222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.14829967 eV energy without entropy = -457.16846149 energy(sigma->0) = -457.15502027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5040363E+01 (-0.4230002E+01) number of electron 325.9999674 magnetization augmentation part 9.6083108 magnetization Broyden mixing: rms(total) = 0.22026E+01 rms(broyden)= 0.22000E+01 rms(prec ) = 0.23438E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7622 1.1616 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36657.04214561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.52382566 PAW double counting = 23585.42737619 -22915.01474742 entropy T*S EENTRO = -0.02007596 eigenvalues EBANDS = -2674.31352177 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.10793652 eV energy without entropy = -452.08786056 energy(sigma->0) = -452.10124453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6765965E+01 (-0.9729231E+00) number of electron 325.9999670 magnetization augmentation part 9.2351258 magnetization Broyden mixing: rms(total) = 0.10588E+01 rms(broyden)= 0.10535E+01 rms(prec ) = 0.10910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9332 1.4990 0.9310 0.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36701.84044921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37068912 PAW double counting = 29098.97570167 -28429.51723024 entropy T*S EENTRO = -0.05380084 eigenvalues EBANDS = -2626.60823476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34197186 eV energy without entropy = -445.28817103 energy(sigma->0) = -445.32403825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4887476E+00 (-0.4861606E+00) number of electron 325.9999646 magnetization augmentation part 8.9783938 magnetization Broyden mixing: rms(total) = 0.88144E+00 rms(broyden)= 0.87658E+00 rms(prec ) = 0.91161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8996 1.5781 0.3851 0.8762 0.7592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36729.79642026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.96128644 PAW double counting = 32829.11486868 -32160.00668037 entropy T*S EENTRO = 0.02088103 eigenvalues EBANDS = -2601.47851219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.85322427 eV energy without entropy = -444.87410530 energy(sigma->0) = -444.86018461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4590133E+00 (-0.3003630E+00) number of electron 325.9999667 magnetization augmentation part 9.2736483 magnetization Broyden mixing: rms(total) = 0.30738E+00 rms(broyden)= 0.30122E+00 rms(prec ) = 0.33923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0203 2.1800 0.9794 0.9794 0.3910 0.5718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36743.40541198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.00056234 PAW double counting = 33702.89774059 -33033.62804410 entropy T*S EENTRO = -0.05579658 eigenvalues EBANDS = -2588.53461364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39421098 eV energy without entropy = -444.33841440 energy(sigma->0) = -444.37561212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1163418E+00 (-0.1090982E+00) number of electron 325.9999660 magnetization augmentation part 8.9743411 magnetization Broyden mixing: rms(total) = 0.47712E+00 rms(broyden)= 0.47378E+00 rms(prec ) = 0.51002E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0330 2.2944 1.4613 0.9898 0.4010 0.5257 0.5257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36757.34949140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99659215 PAW double counting = 35130.03734645 -34460.77805368 entropy T*S EENTRO = 0.01857413 eigenvalues EBANDS = -2576.76687286 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51055282 eV energy without entropy = -444.52912695 energy(sigma->0) = -444.51674420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1388771E+00 (-0.1582791E+00) number of electron 325.9999665 magnetization augmentation part 9.2433582 magnetization Broyden mixing: rms(total) = 0.24952E+00 rms(broyden)= 0.24328E+00 rms(prec ) = 0.27437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0273 2.3408 1.7174 0.8881 0.8881 0.5924 0.3820 0.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36762.54376420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14847263 PAW double counting = 35116.17228094 -34446.69243627 entropy T*S EENTRO = -0.05271802 eigenvalues EBANDS = -2571.73486316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37167570 eV energy without entropy = -444.31895768 energy(sigma->0) = -444.35410303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1002350E-01 (-0.4405959E-02) number of electron 325.9999661 magnetization augmentation part 9.1349782 magnetization Broyden mixing: rms(total) = 0.43838E-01 rms(broyden)= 0.39867E-01 rms(prec ) = 0.43412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 2.2278 2.2278 0.9314 0.9314 0.8366 0.6070 0.3843 0.3843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36761.55277463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27013946 PAW double counting = 35096.14674398 -34426.61681435 entropy T*S EENTRO = -0.01913289 eigenvalues EBANDS = -2572.92116616 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36165220 eV energy without entropy = -444.34251932 energy(sigma->0) = -444.35527457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1227352E-01 (-0.1526156E-02) number of electron 325.9999662 magnetization augmentation part 9.1586744 magnetization Broyden mixing: rms(total) = 0.35553E-01 rms(broyden)= 0.35544E-01 rms(prec ) = 0.40541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1138 2.3944 2.3944 0.9619 0.9619 0.9972 0.9448 0.6055 0.3820 0.3820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36761.47685745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25192664 PAW double counting = 34986.67848725 -34317.10839126 entropy T*S EENTRO = -0.01899072 eigenvalues EBANDS = -2573.03145259 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37392573 eV energy without entropy = -444.35493500 energy(sigma->0) = -444.36759548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3005980E-02 (-0.4402899E-03) number of electron 325.9999662 magnetization augmentation part 9.1565334 magnetization Broyden mixing: rms(total) = 0.31463E-01 rms(broyden)= 0.31457E-01 rms(prec ) = 0.35365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1696 2.6137 2.6137 1.6104 0.9027 0.9027 0.9440 0.7270 0.6167 0.3823 0.3823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36762.58370590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32279285 PAW double counting = 34936.69919113 -34267.11997743 entropy T*S EENTRO = -0.01896639 eigenvalues EBANDS = -2572.00761837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37693171 eV energy without entropy = -444.35796532 energy(sigma->0) = -444.37060958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) :-0.2421665E-02 (-0.1165817E-03) number of electron 325.9999661 magnetization augmentation part 9.1383779 magnetization Broyden mixing: rms(total) = 0.14821E-01 rms(broyden)= 0.14222E-01 rms(prec ) = 0.16179E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 2.9674 2.5713 1.6217 0.9463 0.9463 1.0806 0.8738 0.8738 0.6024 0.3826 0.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36763.17212436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36533128 PAW double counting = 34919.35963862 -34249.78867472 entropy T*S EENTRO = -0.01977316 eigenvalues EBANDS = -2571.45510343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.37935337 eV energy without entropy = -444.35958021 energy(sigma->0) = -444.37276232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2642715E-02 (-0.8535470E-04) number of electron 325.9999662 magnetization augmentation part 9.1403228 magnetization Broyden mixing: rms(total) = 0.10495E-01 rms(broyden)= 0.10476E-01 rms(prec ) = 0.11784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2291 3.1513 2.5179 1.8761 1.1570 1.1570 0.9436 0.9436 0.8180 0.8180 0.6020 0.3826 0.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36763.60950462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36828266 PAW double counting = 34901.82312879 -34232.24944440 entropy T*S EENTRO = -0.01960646 eigenvalues EBANDS = -2571.02620446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38199609 eV energy without entropy = -444.36238963 energy(sigma->0) = -444.37546060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2009689E-02 (-0.3516266E-04) number of electron 325.9999662 magnetization augmentation part 9.1456424 magnetization Broyden mixing: rms(total) = 0.34327E-02 rms(broyden)= 0.33114E-02 rms(prec ) = 0.44925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 3.1800 2.4622 2.4622 1.2059 1.2059 0.9348 0.9348 0.9659 0.9659 0.8310 0.6030 0.3826 0.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36764.16893857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37680656 PAW double counting = 34901.28159312 -34231.70782706 entropy T*S EENTRO = -0.01896688 eigenvalues EBANDS = -2570.47802534 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38400577 eV energy without entropy = -444.36503889 energy(sigma->0) = -444.37768348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1357316E-02 (-0.1821666E-04) number of electron 325.9999662 magnetization augmentation part 9.1453817 magnetization Broyden mixing: rms(total) = 0.26087E-02 rms(broyden)= 0.26064E-02 rms(prec ) = 0.34073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3228 3.3181 2.7797 2.6275 1.4626 1.1862 1.1862 0.9211 0.9211 1.0158 0.8663 0.8663 0.6029 0.3826 0.3826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36764.49108834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38419054 PAW double counting = 34909.60092460 -34240.02976902 entropy T*S EENTRO = -0.01901004 eigenvalues EBANDS = -2570.16196322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38536309 eV energy without entropy = -444.36635305 energy(sigma->0) = -444.37902641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1353211E-02 (-0.1723838E-04) number of electron 325.9999662 magnetization augmentation part 9.1450337 magnetization Broyden mixing: rms(total) = 0.16169E-02 rms(broyden)= 0.16106E-02 rms(prec ) = 0.19662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 4.4081 2.6999 2.6180 1.6868 1.2105 1.2105 0.3826 0.3826 1.1870 0.9376 0.9376 0.6030 0.8846 0.8846 0.7896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36764.71879819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38160870 PAW double counting = 34913.71673940 -34244.14457785 entropy T*S EENTRO = -0.01908652 eigenvalues EBANDS = -2569.93395423 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38671630 eV energy without entropy = -444.36762978 energy(sigma->0) = -444.38035413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.4447032E-03 (-0.6119138E-05) number of electron 325.9999662 magnetization augmentation part 9.1450185 magnetization Broyden mixing: rms(total) = 0.15968E-02 rms(broyden)= 0.15954E-02 rms(prec ) = 0.17539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 4.5776 2.7109 2.7109 1.7700 1.3473 0.3826 0.3826 0.6030 1.0671 1.0671 0.8838 0.8838 0.9249 0.9249 0.9359 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36764.87346550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38297033 PAW double counting = 34914.42886943 -34244.85668857 entropy T*S EENTRO = -0.01911553 eigenvalues EBANDS = -2569.78108357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38716100 eV energy without entropy = -444.36804548 energy(sigma->0) = -444.38078916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.1410671E-03 (-0.1623550E-05) number of electron 325.9999662 magnetization augmentation part 9.1446082 magnetization Broyden mixing: rms(total) = 0.66676E-03 rms(broyden)= 0.66133E-03 rms(prec ) = 0.76493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4907 6.2093 2.8466 2.4495 2.0808 1.3099 1.3099 1.0907 1.0907 0.3826 0.3826 0.9311 0.9311 0.6030 0.9761 0.9525 0.9525 0.8433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36764.93134415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38399552 PAW double counting = 34916.46549553 -34246.89311052 entropy T*S EENTRO = -0.01915521 eigenvalues EBANDS = -2569.72453563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38730207 eV energy without entropy = -444.36814686 energy(sigma->0) = -444.38091700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1135186E-03 (-0.1994376E-05) number of electron 325.9999662 magnetization augmentation part 9.1448939 magnetization Broyden mixing: rms(total) = 0.11564E-02 rms(broyden)= 0.11546E-02 rms(prec ) = 0.12653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4991 6.5366 3.0115 2.3699 2.3699 1.2491 1.2491 1.2151 1.2151 0.3826 0.3826 0.9280 0.9280 0.6030 0.9103 0.9103 0.8807 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36764.98018427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38345705 PAW double counting = 34915.25037603 -34245.67735657 entropy T*S EENTRO = -0.01911097 eigenvalues EBANDS = -2569.67594925 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38741559 eV energy without entropy = -444.36830462 energy(sigma->0) = -444.38104527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6046085E-04 (-0.5250178E-06) number of electron 325.9999662 magnetization augmentation part 9.1448167 magnetization Broyden mixing: rms(total) = 0.86090E-03 rms(broyden)= 0.86057E-03 rms(prec ) = 0.93320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 6.7320 3.0490 2.4375 2.4375 1.1605 1.1605 1.1891 1.1891 1.3157 1.3157 0.3826 0.3826 0.9318 0.9318 0.6030 0.9664 0.8706 0.8706 0.7789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36764.99305483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38285898 PAW double counting = 34914.75119159 -34245.17824332 entropy T*S EENTRO = -0.01913009 eigenvalues EBANDS = -2569.66245077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38747605 eV energy without entropy = -444.36834596 energy(sigma->0) = -444.38109936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3104013E-04 (-0.3728689E-06) number of electron 325.9999662 magnetization augmentation part 9.1445427 magnetization Broyden mixing: rms(total) = 0.24781E-03 rms(broyden)= 0.23643E-03 rms(prec ) = 0.26984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5341 7.0016 2.9931 2.5079 2.5079 1.5097 1.5097 1.5013 1.1319 1.1319 0.3826 0.3826 0.6030 1.0950 0.8453 0.9050 0.9050 0.9263 0.9263 0.9579 0.9579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36765.00079748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38282072 PAW double counting = 34914.49335412 -34244.92091227 entropy T*S EENTRO = -0.01917212 eigenvalues EBANDS = -2569.65415244 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38750709 eV energy without entropy = -444.36833497 energy(sigma->0) = -444.38111638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2555021E-04 (-0.4843104E-06) number of electron 325.9999662 magnetization augmentation part 9.1444882 magnetization Broyden mixing: rms(total) = 0.43722E-03 rms(broyden)= 0.43599E-03 rms(prec ) = 0.46875E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 7.2894 3.3984 2.6748 2.2222 2.2222 1.1313 1.1313 1.3491 1.3491 0.3826 0.3826 1.0119 1.0119 1.1576 0.9239 0.9239 0.6030 0.9038 0.9038 0.8566 0.7859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36765.01126650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38291608 PAW double counting = 34914.19942400 -34244.62710122 entropy T*S EENTRO = -0.01918186 eigenvalues EBANDS = -2569.64367554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38753264 eV energy without entropy = -444.36835079 energy(sigma->0) = -444.38113869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1371188E-04 (-0.1138565E-06) number of electron 325.9999662 magnetization augmentation part 9.1445430 magnetization Broyden mixing: rms(total) = 0.25625E-03 rms(broyden)= 0.25609E-03 rms(prec ) = 0.27470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5567 7.3730 3.6349 2.7772 2.3333 2.2273 1.2414 1.2414 1.2103 1.2103 0.3826 0.3826 0.9577 0.9577 1.1325 1.1325 0.9262 0.9262 0.6030 0.9842 0.8941 0.8941 0.8256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36765.02009536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38294614 PAW double counting = 34914.39680635 -34244.82436403 entropy T*S EENTRO = -0.01917376 eigenvalues EBANDS = -2569.63501809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38754635 eV energy without entropy = -444.36837260 energy(sigma->0) = -444.38115510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6678863E-05 (-0.1574170E-06) number of electron 325.9999662 magnetization augmentation part 9.1445430 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22048.44947818 -Hartree energ DENC = -36765.02433233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38300527 PAW double counting = 34914.47827175 -34244.90568409 entropy T*S EENTRO = -0.01917154 eigenvalues EBANDS = -2569.63099448 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38755303 eV energy without entropy = -444.36838150 energy(sigma->0) = -444.38116252 -------------------------------------------------------------------------------------------------------- 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 -89.5999 2 -89.6408 3 -89.5986 4 -89.6098 5 -89.7313 6 -89.7462 7 -89.4663 8 -89.9433 9 -89.4672 10 -89.9368 11 -90.5185 12 -89.5711 13 -89.6136 14 -89.5781 15 -89.6562 16 -89.7302 17 -89.7371 18 -89.5827 19 -89.9350 20 -89.5940 21 -89.9444 22 -89.5957 23 -89.6478 24 -89.5982 25 -89.6125 26 -89.8695 27 -89.7206 28 -89.4452 29 -89.9445 30 -89.4641 31 -89.9349 32 -89.5747 33 -89.6138 34 -89.5749 35 -89.6527 36 -89.6779 37 -89.8460 38 -89.6048 39 -89.9320 40 -89.6112 41 -89.9414 42 -90.4703 43 -76.5657 44 -76.5958 45 -76.7362 46 -76.7418 47 -76.5203 48 -76.3484 49 -76.7393 50 -76.7390 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13.60623 3.33710 0.020416 0.002287 0.015291 6.51756 11.61352 0.70124 -0.008808 -0.022643 0.001821 6.47363 5.80321 4.79079 -0.000644 -0.000832 0.003066 0.76108 11.60898 2.09174 0.005307 -0.032121 0.005524 0.72574 5.78475 3.40491 0.000728 0.005532 -0.004020 2.58145 16.61690 5.69519 -0.038638 0.024305 -0.055207 6.50262 7.78950 6.11787 0.003626 0.006027 -0.003421 6.50795 9.71431 10.17662 0.004286 -0.014620 -0.004434 0.75625 7.79903 7.51583 -0.000301 -0.003655 -0.004163 0.76060 9.77704 8.80168 -0.000041 -0.020123 0.003948 6.51994 13.60782 10.28320 0.005680 -0.008015 0.021728 0.77166 13.70665 8.92489 -0.002851 0.004534 0.002789 6.51439 11.75182 6.10049 -0.007110 -0.008588 -0.002860 6.47376 5.78343 10.21517 0.002052 0.006899 0.002854 0.75741 11.77246 7.51302 -0.004349 -0.006656 0.007984 0.72727 5.80469 8.83199 0.000026 0.002344 -0.003311 2.66734 7.77271 0.68538 0.001911 0.002563 0.001460 2.67052 9.75330 4.81796 0.006352 -0.028354 -0.025961 4.58384 7.77278 2.09128 0.003707 0.012854 0.007439 4.58796 9.70590 3.44409 0.011544 -0.001055 -0.003849 2.71783 13.64189 4.68499 -0.005527 0.048641 0.049805 4.64728 13.61430 3.33640 -0.023820 0.017041 0.012054 2.67909 11.60078 0.72097 0.006766 -0.012759 -0.003853 2.64206 5.80084 4.78999 0.004224 -0.000238 0.002334 4.60656 11.61306 2.08842 -0.001617 -0.003545 0.013929 4.55756 5.78567 3.40448 0.002933 0.003653 -0.005764 2.67045 7.78865 6.11481 -0.000579 -0.017279 0.006604 2.67416 9.71202 10.18002 -0.004887 -0.009059 0.002377 4.58574 7.79323 7.51449 0.003185 -0.013115 -0.005164 4.59060 9.76412 8.80397 -0.001151 -0.016571 0.013608 2.66998 13.58660 10.30816 0.026845 0.008998 0.012049 4.58056 13.63447 8.94732 0.007318 0.060500 -0.038679 2.67276 11.73598 6.10864 0.008342 0.003238 -0.008374 2.64221 5.78249 10.21623 -0.001177 0.000388 0.004706 4.59455 11.74324 7.50120 0.008979 -0.006546 0.018047 4.55763 5.80286 8.83172 0.000513 -0.005783 -0.000514 4.59506 16.65737 8.05342 0.023984 -0.044781 0.084273 2.73110 14.99847 5.63462 0.050788 0.006129 -0.038038 0.85344 14.93526 2.30238 -0.007041 -0.017307 0.006761 2.55904 4.50272 5.86624 0.000547 0.002219 0.004627 0.64136 4.47589 2.34118 0.003312 0.004041 0.000406 2.77379 14.91092 0.50436 0.004797 -0.014142 0.004124 0.92314 15.14202 8.10921 0.020987 -0.075208 0.033578 2.55796 4.47574 0.44479 0.002134 -0.000992 0.001521 0.64358 4.51443 7.74610 0.001652 0.003752 -0.000087 6.49924 15.06067 5.66146 0.074915 0.116915 0.005209 4.70449 14.93339 2.29194 0.003652 -0.023859 0.014077 6.38951 4.50668 5.86888 0.002990 0.001161 0.002313 4.47431 4.47671 2.34081 0.003002 0.002484 0.001370 6.60231 14.93487 0.48122 0.008224 -0.008299 -0.010492 4.55061 15.02982 8.06354 -0.046054 0.065754 0.000540 6.39019 4.47697 0.44423 0.002412 0.004748 -0.000663 4.47423 4.51154 7.74755 0.001635 -0.003041 -0.001442 0.08937 15.02338 1.64772 -0.009675 0.020784 -0.003670 7.15012 4.42442 6.52124 0.001245 -0.000937 0.000091 1.39976 4.38881 1.68859 0.000749 0.000536 0.002375 2.00802 15.03029 1.15084 -0.004522 0.000945 0.001366 0.16694 15.74873 8.00346 -0.113252 0.060870 -0.000325 7.14825 4.39096 1.09755 -0.000648 0.000010 -0.001548 1.40472 4.42810 7.09487 0.001032 0.000885 0.002369 7.21286 15.73595 5.62171 -0.105596 -0.077023 -0.008844 3.92960 15.02768 1.64942 0.000823 0.009027 0.003723 3.31904 4.41917 6.51886 0.001862 0.002232 0.000710 5.23246 4.39064 1.68779 -0.000362 -0.000701 0.002284 5.83742 15.03689 1.13577 -0.005783 0.005302 -0.003886 3.31619 4.38970 1.09777 0.001035 -0.000241 -0.000339 5.23526 4.42753 7.09584 0.001215 -0.000655 0.001301 3.47053 18.33424 6.95327 -0.025303 -0.004123 -0.000700 3.51780 17.29267 6.92108 0.019435 -0.046155 0.018972 6.13615 17.06425 7.80850 0.006028 -0.013611 -0.025136 2.88190 17.23545 4.25506 0.107413 -0.039266 -0.014194 4.29732 17.22969 9.51745 -0.017795 -0.061250 -0.052396 1.00313 16.93203 5.87357 -0.066853 -0.003420 0.013218 3.38131 20.06379 7.08171 0.033348 0.044043 -0.044375 4.40174 19.83593 5.82093 0.019151 0.158706 -0.021503 ----------------------------------------------------------------------------------- total drift: 0.027183 0.019796 -0.041243 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3875530320 eV energy without entropy= -444.3683814956 energy(sigma->0) = -444.38116252 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.924 0.057 1.705 2 0.723 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.704 0.927 0.165 1.796 6 0.709 0.930 0.151 1.790 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.725 0.942 0.060 1.727 10 0.706 0.917 0.148 1.771 11 0.628 0.956 0.485 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.930 0.062 1.715 14 0.725 0.925 0.057 1.707 15 0.724 0.922 0.060 1.706 16 0.709 0.930 0.151 1.790 17 0.705 0.925 0.163 1.793 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.705 25 0.723 0.930 0.062 1.715 26 0.705 0.918 0.164 1.787 27 0.709 0.927 0.151 1.788 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.725 0.939 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.925 0.061 1.709 36 0.709 0.933 0.152 1.795 37 0.704 0.921 0.166 1.791 38 0.724 0.923 0.056 1.704 39 0.706 0.918 0.148 1.772 40 0.724 0.922 0.056 1.702 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.485 2.067 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.192 48 1.245 2.941 0.010 4.197 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.155 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 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 0.144 0.004 0.000 0.149 74 0.960 2.266 0.008 3.233 75 1.472 3.753 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.229 78 1.471 3.757 0.005 5.233 79 1.503 3.557 0.004 5.064 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.82 110.41 5.01 177.24 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 753.745 User time (sec): 751.981 System time (sec): 1.764 Elapsed time (sec): 754.185 Maximum memory used (kb): 1581212. Average memory used (kb): N/A Minor page faults: 173351 Major page faults: 0 Voluntary context switches: 9863