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 16:31:40 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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.848 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.350 0.659 0.518- 76 1.61 43 1.70 80 1.71 74 1.72 78 1.77 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.541 0.435- 43 1.61 27 2.37 6 2.37 38 2.38 27 0.607 0.542 0.312- 52 1.67 26 2.37 5 2.38 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.352 0.464 0.560- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.590 0.663 0.744- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.336 0.593 0.523- 26 1.61 11 1.70 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.109 0.604 0.781- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.540- 66 0.99 5 1.64 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.744- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.109 0.626 0.704- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.952 0.622 0.533- 51 0.99 67 0.515 0.596 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.440 0.752 0.650- 79 0.98 74 0.444 0.689 0.645- 42 1.68 11 1.72 75 0.787 0.680 0.720- 42 1.59 76 0.265 0.682 0.393- 11 1.61 77 0.544 0.680 0.882- 42 1.60 78 0.141 0.663 0.586- 11 1.77 79 0.436 0.791 0.661- 73 0.98 80 0.554 0.658 0.454- 11 1.71 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) 0.849554460 0.308002080 0.062502840 0.850201240 0.385327200 0.444315530 0.099509340 0.307672150 0.192489870 0.099606410 0.383628010 0.317703250 0.859975950 0.542869800 0.439739420 0.103675780 0.537826920 0.305010520 0.847505800 0.459075650 0.066578780 0.845909080 0.230029130 0.442229290 0.099406530 0.458697220 0.192370210 0.095659290 0.229234430 0.313629840 0.350047830 0.659338140 0.518045460 0.850154410 0.308262600 0.565130690 0.849436380 0.384701270 0.938949900 0.099836710 0.309625210 0.694711730 0.100585850 0.388271160 0.813168070 0.852492290 0.537559540 0.951018510 0.103691370 0.543041750 0.820763170 0.851220110 0.464421360 0.560079370 0.845956190 0.229318680 0.942554660 0.101280790 0.466638970 0.690294320 0.096151060 0.230521450 0.814917170 0.349608280 0.308015310 0.062612900 0.350144110 0.384997160 0.443450300 0.599639720 0.308222650 0.192449840 0.600715040 0.384120670 0.318151260 0.351868860 0.541225350 0.435464960 0.607064090 0.541965140 0.311912080 0.353994930 0.458940070 0.068994590 0.345507640 0.229687000 0.442082230 0.602523450 0.461153880 0.199417080 0.595790430 0.229778370 0.313869420 0.349099150 0.307948900 0.564786210 0.351213270 0.384901150 0.939738980 0.599465730 0.308759540 0.693557790 0.600197680 0.386881480 0.812170320 0.354013660 0.537138550 0.953515030 0.600996780 0.541646780 0.818767330 0.351618390 0.464012060 0.560323880 0.346200120 0.229313740 0.942687070 0.601516390 0.465007030 0.690783660 0.595994130 0.230023720 0.814600290 0.590113190 0.662788450 0.744012460 0.335827440 0.592504690 0.523055850 0.113119270 0.589483490 0.208414350 0.334859310 0.178114830 0.540302380 0.084564120 0.177493590 0.215913290 0.363881450 0.589473650 0.046744140 0.109322270 0.604470960 0.781091660 0.334856480 0.177817740 0.041058550 0.084973130 0.180001400 0.713826100 0.874345470 0.591037040 0.539928620 0.616707120 0.591475070 0.209930170 0.834602790 0.178572440 0.540738180 0.585032970 0.178129110 0.215882760 0.861492250 0.590117290 0.043804440 0.596073630 0.597112300 0.743694220 0.834868580 0.177814300 0.040894280 0.584751020 0.179233330 0.714270470 0.012931890 0.594380080 0.148997850 0.933746620 0.175334880 0.600980850 0.183570390 0.173936100 0.155797820 0.263551370 0.594153230 0.106864150 0.108763660 0.626215120 0.703898740 0.933875060 0.174130470 0.100990680 0.184548450 0.176101300 0.654124650 0.951846960 0.621992090 0.533166660 0.515094660 0.595608670 0.151302430 0.433870020 0.174729460 0.600559520 0.684004880 0.174481510 0.155755990 0.762954580 0.594535410 0.105616810 0.433853620 0.174298670 0.101205960 0.684096510 0.175667860 0.654261680 0.440358930 0.752350510 0.650238710 0.444324030 0.688769430 0.644957100 0.787081900 0.680465390 0.720452270 0.264922990 0.682129960 0.392574870 0.543886010 0.679686370 0.882188860 0.140577520 0.662610440 0.586346890 0.436249980 0.790918490 0.660709880 0.553513450 0.658497890 0.454159220 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) 0.84955446 0.30800208 0.06250284 0.85020124 0.38532720 0.44431553 0.09950934 0.30767215 0.19248987 0.09960641 0.38362801 0.31770325 0.85997595 0.54286980 0.43973942 0.10367578 0.53782692 0.30501052 0.84750580 0.45907565 0.06657878 0.84590908 0.23002913 0.44222929 0.09940653 0.45869722 0.19237021 0.09565929 0.22923443 0.31362984 0.35004783 0.65933814 0.51804546 0.85015441 0.30826260 0.56513069 0.84943638 0.38470127 0.93894990 0.09983671 0.30962521 0.69471173 0.10058585 0.38827116 0.81316807 0.85249229 0.53755954 0.95101851 0.10369137 0.54304175 0.82076317 0.85122011 0.46442136 0.56007937 0.84595619 0.22931868 0.94255466 0.10128079 0.46663897 0.69029432 0.09615106 0.23052145 0.81491717 0.34960828 0.30801531 0.06261290 0.35014411 0.38499716 0.44345030 0.59963972 0.30822265 0.19244984 0.60071504 0.38412067 0.31815126 0.35186886 0.54122535 0.43546496 0.60706409 0.54196514 0.31191208 0.35399493 0.45894007 0.06899459 0.34550764 0.22968700 0.44208223 0.60252345 0.46115388 0.19941708 0.59579043 0.22977837 0.31386942 0.34909915 0.30794890 0.56478621 0.35121327 0.38490115 0.93973898 0.59946573 0.30875954 0.69355779 0.60019768 0.38688148 0.81217032 0.35401366 0.53713855 0.95351503 0.60099678 0.54164678 0.81876733 0.35161839 0.46401206 0.56032388 0.34620012 0.22931374 0.94268707 0.60151639 0.46500703 0.69078366 0.59599413 0.23002372 0.81460029 0.59011319 0.66278845 0.74401246 0.33582744 0.59250469 0.52305585 0.11311927 0.58948349 0.20841435 0.33485931 0.17811483 0.54030238 0.08456412 0.17749359 0.21591329 0.36388145 0.58947365 0.04674414 0.10932227 0.60447096 0.78109166 0.33485648 0.17781774 0.04105855 0.08497313 0.18000140 0.71382610 0.87434547 0.59103704 0.53992862 0.61670712 0.59147507 0.20993017 0.83460279 0.17857244 0.54073818 0.58503297 0.17812911 0.21588276 0.86149225 0.59011729 0.04380444 0.59607363 0.59711230 0.74369422 0.83486858 0.17781430 0.04089428 0.58475102 0.17923333 0.71427047 0.01293189 0.59438008 0.14899785 0.93374662 0.17533488 0.60098085 0.18357039 0.17393610 0.15579782 0.26355137 0.59415323 0.10686415 0.10876366 0.62621512 0.70389874 0.93387506 0.17413047 0.10099068 0.18454845 0.17610130 0.65412465 0.95184696 0.62199209 0.53316666 0.51509466 0.59560867 0.15130243 0.43387002 0.17472946 0.60055952 0.68400488 0.17448151 0.15575599 0.76295458 0.59453541 0.10561681 0.43385362 0.17429867 0.10120596 0.68409651 0.17566786 0.65426168 0.44035893 0.75235051 0.65023871 0.44432403 0.68876943 0.64495710 0.78708190 0.68046539 0.72045227 0.26492299 0.68212996 0.39257487 0.54388601 0.67968637 0.88218886 0.14057752 0.66261044 0.58634689 0.43624998 0.79091849 0.66070988 0.55351345 0.65849789 0.45415922 position of ions in cartesian coordinates (Angst): 6.51022078 7.80052228 0.67735953 6.51517712 9.75887373 4.81516292 0.76255002 7.79216641 2.08606277 0.76329388 9.71583971 3.44303272 6.59008170 13.74882913 4.76557043 0.79447787 13.62111214 3.30547831 6.49452170 11.62664173 0.72153155 6.48228587 5.82576375 4.79255380 0.76176218 11.61705753 2.08476598 0.73304671 5.80563702 3.39888812 2.68245153 16.69852960 5.61419334 6.51481826 7.80712026 6.12446822 6.50931592 9.74302130 10.17564419 0.76505869 7.84162999 7.52877164 0.77079943 9.83343305 8.81251380 6.53273367 13.61434042 10.30643486 0.79459734 13.75318397 8.89482387 6.52298482 11.76202825 6.06972575 6.48264688 5.80777075 10.21470991 0.77612482 11.81819188 7.48089902 0.73681519 5.83823235 8.83146925 2.67908321 7.80085734 0.67855228 2.68318933 9.75051507 4.80578620 4.59509914 7.80610848 2.08562895 4.60333942 9.72831691 3.44788792 2.69640626 13.70718146 4.71924699 4.65199283 13.72591753 3.38027231 2.71269855 11.62320800 0.74771231 2.64765960 5.81709890 4.79096007 4.61719745 11.67927540 2.16113474 4.56560164 5.81941295 3.40148451 2.67518170 7.79917543 6.12073500 2.69138241 9.74808351 10.18419566 4.59376584 7.81970586 7.51626610 4.59937484 9.79823774 8.80170092 2.71284208 13.60367835 10.33349029 4.60549842 13.71785468 8.87319443 2.69448688 11.75166223 6.07237557 2.65296614 5.80764564 10.21614488 4.60948025 11.77686104 7.48620213 4.56716262 5.82562674 8.82803514 4.52209639 16.78591284 8.06305647 2.57347926 15.00589228 5.66849224 0.86684428 14.92937676 2.25864050 2.56606038 4.51097181 5.85539737 0.64802331 4.49523816 2.33990846 2.78845994 14.92912755 0.50657840 0.83774749 15.30895243 8.46489340 2.56603869 4.50344765 0.44496218 0.65115759 4.55875146 7.73591904 6.70019677 14.96872228 5.85134684 4.72588833 14.97981592 2.27506783 6.39564464 4.52256133 5.86012025 4.48316615 4.51133347 2.33957760 6.60170126 14.94542851 0.47472011 4.56777183 15.12258553 8.05960762 6.39768142 4.50336052 0.44318194 4.48100554 4.53929916 7.74073479 0.09909837 15.05338878 1.61472844 7.15539372 4.44056624 6.51298573 1.40671826 4.40514046 1.68842148 2.01962050 15.04764353 1.15811458 0.83346680 15.85964937 7.62833366 7.15637797 4.41006311 1.09446226 1.41421323 4.45997674 7.08891890 7.29409844 15.75269607 5.77806572 3.94722189 15.08450430 1.63970377 3.32478935 4.42523325 6.50841966 5.24159780 4.41895362 1.68796816 5.84659724 15.05732270 1.14459683 3.32466368 4.41432298 1.09679530 5.24229997 4.44899936 7.09040393 3.37451452 19.05417949 7.04680596 3.40489947 17.44391234 6.98956778 6.03148731 17.23360256 7.80772857 2.03013136 17.27575979 4.25443594 4.16785288 17.21387294 9.56051004 1.07725959 16.78140453 6.35439370 3.34302722 20.03095986 7.16028475 4.24162892 16.67724926 4.92184155 -------------------------------------------------------------------------------------------------------- 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 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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 2358 Maximum index for augmentation-charges 4211 (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) : 0.2097489E+04 (-0.1161193E+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 = 24160.91892448 -Hartree energ DENC = -38334.49612179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30048275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00070410 eigenvalues EBANDS = -539.32208739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.48925503 eV energy without entropy = 2097.48855093 energy(sigma->0) = 2097.48902033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240145E+04 (-0.2150452E+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 = 24160.91892448 -Hartree energ DENC = -38334.49612179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30048275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01523102 eigenvalues EBANDS = -2779.48139763 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.65552829 eV energy without entropy = -142.67075931 energy(sigma->0) = -142.66060530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3238106E+03 (-0.3204825E+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 = 24160.91892448 -Hartree energ DENC = -38334.49612179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30048275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01479606 eigenvalues EBANDS = -3103.26199947 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.46615721 eV energy without entropy = -466.45136115 energy(sigma->0) = -466.46122519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1277679E+02 (-0.1272754E+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 = 24160.91892448 -Hartree energ DENC = -38334.49612179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30048275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01604768 eigenvalues EBANDS = -3116.03753316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.24294251 eV energy without entropy = -479.22689483 energy(sigma->0) = -479.23759329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4586926E+00 (-0.4584505E+00) number of electron 325.9999814 magnetization augmentation part 12.2090510 magnetization Broyden mixing: rms(total) = 0.42760E+01 rms(broyden)= 0.42727E+01 rms(prec ) = 0.44594E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38334.49612179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.30048275 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01608261 eigenvalues EBANDS = -3116.49619084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.70163512 eV energy without entropy = -479.68555251 energy(sigma->0) = -479.69627425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3255293E+02 (-0.1428127E+02) number of electron 325.9999847 magnetization augmentation part 9.4498359 magnetization Broyden mixing: rms(total) = 0.27130E+01 rms(broyden)= 0.27111E+01 rms(prec ) = 0.27734E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38740.07981369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.54293804 PAW double counting = 19912.72855331 -19243.75599037 entropy T*S EENTRO = 0.00971708 eigenvalues EBANDS = -2698.39490436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14870130 eV energy without entropy = -447.15841838 energy(sigma->0) = -447.15194032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1877157E+01 (-0.7387856E+01) number of electron 325.9999857 magnetization augmentation part 9.1114823 magnetization Broyden mixing: rms(total) = 0.13651E+01 rms(broyden)= 0.13633E+01 rms(prec ) = 0.14320E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 1.1988 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38795.11709015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56357790 PAW double counting = 26918.79086946 -26249.85357901 entropy T*S EENTRO = -0.01446488 eigenvalues EBANDS = -2649.19597024 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.02585824 eV energy without entropy = -449.01139336 energy(sigma->0) = -449.02103661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.2748638E+01 (-0.8070336E+00) number of electron 325.9999852 magnetization augmentation part 9.0797614 magnetization Broyden mixing: rms(total) = 0.87793E+00 rms(broyden)= 0.87609E+00 rms(prec ) = 0.93418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0479 1.4450 1.1670 0.5318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38803.41090379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.13124243 PAW double counting = 30869.63236026 -30200.28969521 entropy T*S EENTRO = -0.02159604 eigenvalues EBANDS = -2641.11942644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.27722010 eV energy without entropy = -446.25562406 energy(sigma->0) = -446.27002142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5642190E+00 (-0.1595705E+01) number of electron 325.9999853 magnetization augmentation part 9.4170801 magnetization Broyden mixing: rms(total) = 0.49549E+00 rms(broyden)= 0.49238E+00 rms(prec ) = 0.57360E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 2.1938 0.9666 0.9666 0.4486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38822.28589801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75748003 PAW double counting = 33174.36707185 -32504.89286134 entropy T*S EENTRO = -0.00672078 eigenvalues EBANDS = -2624.58130952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.84143908 eV energy without entropy = -446.83471829 energy(sigma->0) = -446.83919882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.8613648E+00 (-0.6651589E-01) number of electron 325.9999850 magnetization augmentation part 9.2094574 magnetization Broyden mixing: rms(total) = 0.30047E+00 rms(broyden)= 0.29809E+00 rms(prec ) = 0.32963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1358 2.2688 1.0731 1.0731 0.8567 0.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.58730584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57887508 PAW double counting = 35008.62349236 -34339.40716475 entropy T*S EENTRO = -0.05445427 eigenvalues EBANDS = -2598.93431554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98007428 eV energy without entropy = -445.92562001 energy(sigma->0) = -445.96192286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8958877E-01 (-0.1954223E+00) number of electron 325.9999855 magnetization augmentation part 9.3204499 magnetization Broyden mixing: rms(total) = 0.37725E+00 rms(broyden)= 0.37501E+00 rms(prec ) = 0.44138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1003 2.2941 1.5166 0.9495 0.9495 0.5407 0.3514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38854.57246959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01708178 PAW double counting = 35071.48196539 -34402.21124824 entropy T*S EENTRO = -0.00138776 eigenvalues EBANDS = -2594.58440332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06966305 eV energy without entropy = -446.06827529 energy(sigma->0) = -446.06920046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5152433E-01 (-0.2149367E+00) number of electron 325.9999852 magnetization augmentation part 9.1256655 magnetization Broyden mixing: rms(total) = 0.34415E+00 rms(broyden)= 0.34101E+00 rms(prec ) = 0.38898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1850 2.3177 2.3177 0.9486 0.9486 0.9427 0.5069 0.3128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38853.08859779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19419730 PAW double counting = 35048.97768308 -34379.66316922 entropy T*S EENTRO = -0.04270330 eigenvalues EBANDS = -2596.19634747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01813872 eV energy without entropy = -445.97543543 energy(sigma->0) = -446.00390429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.4004189E-01 (-0.2011716E+00) number of electron 325.9999855 magnetization augmentation part 9.3346898 magnetization Broyden mixing: rms(total) = 0.38568E+00 rms(broyden)= 0.38314E+00 rms(prec ) = 0.44527E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.3836 2.3836 0.9572 0.9572 0.9214 0.6438 0.4614 0.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38851.21735709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94374019 PAW double counting = 34736.03448119 -34066.56934141 entropy T*S EENTRO = -0.00788985 eigenvalues EBANDS = -2598.04261233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05818061 eV energy without entropy = -446.05029076 energy(sigma->0) = -446.05555066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.1093273E+00 (-0.2485297E-01) number of electron 325.9999853 magnetization augmentation part 9.2500672 magnetization Broyden mixing: rms(total) = 0.59893E-01 rms(broyden)= 0.57313E-01 rms(prec ) = 0.68006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 2.4757 2.4757 1.0631 0.9814 0.9814 0.6614 0.6614 0.4736 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38850.30688725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03727154 PAW double counting = 34734.52159505 -34065.05422635 entropy T*S EENTRO = -0.07418975 eigenvalues EBANDS = -2598.87321523 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94885332 eV energy without entropy = -445.87466357 energy(sigma->0) = -445.92412340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.7179555E-02 (-0.3021574E-02) number of electron 325.9999852 magnetization augmentation part 9.2346386 magnetization Broyden mixing: rms(total) = 0.27667E-01 rms(broyden)= 0.26385E-01 rms(prec ) = 0.30413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 2.5799 2.5799 1.1777 0.8890 0.8890 0.7712 0.7712 0.6369 0.4771 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38850.28290541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06608950 PAW double counting = 34720.97519855 -34051.49832371 entropy T*S EENTRO = -0.07901575 eigenvalues EBANDS = -2598.93787475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95603288 eV energy without entropy = -445.87701713 energy(sigma->0) = -445.92969429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2163451E-02 (-0.3541856E-03) number of electron 325.9999852 magnetization augmentation part 9.2356115 magnetization Broyden mixing: rms(total) = 0.11626E-01 rms(broyden)= 0.11599E-01 rms(prec ) = 0.14940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 2.8171 2.2794 1.7108 0.9798 0.9798 0.8833 0.6794 0.6794 0.6039 0.4668 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38850.29756416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10098549 PAW double counting = 34685.00281597 -34015.51710225 entropy T*S EENTRO = -0.07846616 eigenvalues EBANDS = -2598.96966391 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95819633 eV energy without entropy = -445.87973016 energy(sigma->0) = -445.93204094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2227149E-02 (-0.1592228E-03) number of electron 325.9999852 magnetization augmentation part 9.2272114 magnetization Broyden mixing: rms(total) = 0.26009E-01 rms(broyden)= 0.25952E-01 rms(prec ) = 0.30355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1406 2.9707 2.1964 2.1964 0.9431 0.9431 0.7726 0.7726 0.7947 0.6944 0.6357 0.4764 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38850.51674543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14615382 PAW double counting = 34686.00119635 -34016.52263883 entropy T*S EENTRO = -0.07874912 eigenvalues EBANDS = -2598.79043895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96042348 eV energy without entropy = -445.88167436 energy(sigma->0) = -445.93417377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2069352E-02 (-0.1673819E-03) number of electron 325.9999853 magnetization augmentation part 9.2385736 magnetization Broyden mixing: rms(total) = 0.20041E-01 rms(broyden)= 0.19809E-01 rms(prec ) = 0.23778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1863 3.2305 2.3992 1.9618 1.3557 0.9156 0.9156 0.8175 0.8175 0.7629 0.7629 0.7169 0.4743 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38850.35818378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14313308 PAW double counting = 34669.89129356 -34000.41396193 entropy T*S EENTRO = -0.07874510 eigenvalues EBANDS = -2598.94682734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96249283 eV energy without entropy = -445.88374773 energy(sigma->0) = -445.93624446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.2509340E-02 (-0.1635945E-03) number of electron 325.9999852 magnetization augmentation part 9.2294603 magnetization Broyden mixing: rms(total) = 0.21971E-01 rms(broyden)= 0.21814E-01 rms(prec ) = 0.25124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2146 3.2682 2.4699 2.4699 1.3929 1.0236 1.0236 0.8985 0.8985 0.7557 0.7557 0.6398 0.6398 0.4767 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.72746846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13186989 PAW double counting = 34656.53866840 -33987.05905470 entropy T*S EENTRO = -0.07852504 eigenvalues EBANDS = -2599.57129096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96500217 eV energy without entropy = -445.88647713 energy(sigma->0) = -445.93882716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1604810E-02 (-0.6849801E-04) number of electron 325.9999853 magnetization augmentation part 9.2354706 magnetization Broyden mixing: rms(total) = 0.43182E-02 rms(broyden)= 0.41997E-02 rms(prec ) = 0.49512E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 3.8299 2.5992 2.2940 2.0120 0.9630 0.9630 1.0422 1.0422 0.2910 0.7460 0.7460 0.4758 0.7019 0.7019 0.6352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.59110769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13141672 PAW double counting = 34663.63897175 -33994.16005195 entropy T*S EENTRO = -0.07833268 eigenvalues EBANDS = -2599.70830183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96660698 eV energy without entropy = -445.88827430 energy(sigma->0) = -445.94049609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1219273E-02 (-0.3848585E-04) number of electron 325.9999853 magnetization augmentation part 9.2358899 magnetization Broyden mixing: rms(total) = 0.27449E-02 rms(broyden)= 0.27250E-02 rms(prec ) = 0.31374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3048 4.5800 2.8142 2.3545 1.5589 1.2300 1.2300 0.9712 0.9712 0.7655 0.7655 0.2910 0.7903 0.7903 0.4760 0.6443 0.6443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.46672564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13380416 PAW double counting = 34663.70367810 -33994.22359090 entropy T*S EENTRO = -0.07842316 eigenvalues EBANDS = -2599.83736750 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96782625 eV energy without entropy = -445.88940309 energy(sigma->0) = -445.94168520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.5760925E-03 (-0.2141562E-04) number of electron 325.9999853 magnetization augmentation part 9.2374334 magnetization Broyden mixing: rms(total) = 0.11992E-01 rms(broyden)= 0.11959E-01 rms(prec ) = 0.13737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 4.9353 2.8463 2.4169 1.5351 1.2562 1.2562 0.9484 0.9484 0.2910 0.8493 0.8493 0.7738 0.7738 0.4760 0.6977 0.6977 0.6566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.50153001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13763613 PAW double counting = 34667.67861622 -33998.20113299 entropy T*S EENTRO = -0.07856444 eigenvalues EBANDS = -2599.80422594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96840235 eV energy without entropy = -445.88983790 energy(sigma->0) = -445.94221420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1348833E-03 (-0.1196866E-04) number of electron 325.9999853 magnetization augmentation part 9.2345071 magnetization Broyden mixing: rms(total) = 0.14859E-02 rms(broyden)= 0.12840E-02 rms(prec ) = 0.14752E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 5.8663 2.9406 2.2305 1.8298 1.8298 1.1165 1.1165 0.9201 0.9201 0.9310 0.9310 0.7790 0.7790 0.2910 0.4761 0.6881 0.6881 0.6320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.39683939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13557561 PAW double counting = 34668.71866763 -33999.24054420 entropy T*S EENTRO = -0.07864378 eigenvalues EBANDS = -2599.90755178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96853723 eV energy without entropy = -445.88989345 energy(sigma->0) = -445.94232263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1640 total energy-change (2. order) :-0.2537473E-03 (-0.5734958E-05) number of electron 325.9999853 magnetization augmentation part 9.2360599 magnetization Broyden mixing: rms(total) = 0.36185E-02 rms(broyden)= 0.36145E-02 rms(prec ) = 0.41974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 6.4337 3.1384 2.4460 2.0836 1.5439 1.0912 1.0912 1.0549 1.0229 1.0229 0.9056 0.9056 0.7813 0.7813 0.2910 0.4761 0.7018 0.7018 0.6426 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.32346534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13134849 PAW double counting = 34667.98574385 -33998.50683622 entropy T*S EENTRO = -0.07862496 eigenvalues EBANDS = -2599.97775547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96879098 eV energy without entropy = -445.89016601 energy(sigma->0) = -445.94258266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) :-0.1447698E-03 (-0.4199588E-05) number of electron 325.9999853 magnetization augmentation part 9.2339059 magnetization Broyden mixing: rms(total) = 0.40723E-02 rms(broyden)= 0.40348E-02 rms(prec ) = 0.46843E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4470 7.0571 3.0865 2.5041 2.5041 1.3859 1.3859 1.1381 1.1381 0.9308 0.9308 0.8870 0.8870 0.7801 0.7801 0.2910 0.4761 0.7779 0.6918 0.6918 0.6156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.32705130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13460531 PAW double counting = 34670.00561299 -34000.52767643 entropy T*S EENTRO = -0.07861123 eigenvalues EBANDS = -2599.97661378 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96893575 eV energy without entropy = -445.89032452 energy(sigma->0) = -445.94273200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.4323255E-04 (-0.7650786E-06) number of electron 325.9999853 magnetization augmentation part 9.2344229 magnetization Broyden mixing: rms(total) = 0.18337E-02 rms(broyden)= 0.18325E-02 rms(prec ) = 0.21295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 7.1425 3.2055 2.4976 2.4976 1.1984 1.1984 1.2804 1.2804 0.9954 0.9954 0.2910 0.8349 0.8349 0.7743 0.7743 0.8998 0.8998 0.4761 0.6923 0.6923 0.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.32064130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13424391 PAW double counting = 34669.39790901 -33999.91968792 entropy T*S EENTRO = -0.07860383 eigenvalues EBANDS = -2599.98299753 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96897898 eV energy without entropy = -445.89037514 energy(sigma->0) = -445.94277770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2348012E-04 (-0.4444748E-06) number of electron 325.9999853 magnetization augmentation part 9.2350302 magnetization Broyden mixing: rms(total) = 0.42838E-03 rms(broyden)= 0.39025E-03 rms(prec ) = 0.44486E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 7.4246 2.9172 2.9172 2.3607 1.6672 1.4886 1.4886 1.1965 1.1965 1.0040 1.0040 0.2910 0.8254 0.8254 0.7840 0.7840 0.8726 0.8726 0.4761 0.6762 0.6762 0.6146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.32070800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13405750 PAW double counting = 34669.54036273 -34000.06208755 entropy T*S EENTRO = -0.07860940 eigenvalues EBANDS = -2599.98281643 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96900246 eV energy without entropy = -445.89039306 energy(sigma->0) = -445.94279933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3208194E-04 (-0.1500137E-06) number of electron 325.9999853 magnetization augmentation part 9.2348974 magnetization Broyden mixing: rms(total) = 0.19301E-03 rms(broyden)= 0.19292E-03 rms(prec ) = 0.23833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 7.6571 3.8819 2.9686 2.2759 2.2759 1.1715 1.1715 1.2985 1.2985 0.2910 0.9615 0.9615 0.9556 0.9428 0.9428 0.8306 0.8306 0.7868 0.7868 0.4761 0.6795 0.6795 0.6167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.31103027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13414615 PAW double counting = 34669.21499691 -33999.73692255 entropy T*S EENTRO = -0.07861506 eigenvalues EBANDS = -2599.99240841 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96903454 eV energy without entropy = -445.89041948 energy(sigma->0) = -445.94282952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1881799E-04 (-0.1253460E-06) number of electron 325.9999853 magnetization augmentation part 9.2349314 magnetization Broyden mixing: rms(total) = 0.19245E-03 rms(broyden)= 0.19241E-03 rms(prec ) = 0.21735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 7.6922 3.9415 3.0873 2.2876 2.2876 1.1001 1.1001 1.1148 1.1148 1.2476 1.2476 1.0330 1.0330 0.2910 0.8124 0.8124 0.7912 0.7912 0.4761 0.8457 0.7438 0.6742 0.6742 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.30248709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13386762 PAW double counting = 34669.19831031 -33999.72022703 entropy T*S EENTRO = -0.07860879 eigenvalues EBANDS = -2600.00070706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96905336 eV energy without entropy = -445.89044456 energy(sigma->0) = -445.94285043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3062847E-05 (-0.2702867E-07) number of electron 325.9999853 magnetization augmentation part 9.2349314 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24160.91892448 -Hartree energ DENC = -38849.30066661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13386654 PAW double counting = 34669.12872979 -33999.65056518 entropy T*S EENTRO = -0.07861000 eigenvalues EBANDS = -2600.00260965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96905642 eV energy without entropy = -445.89044642 energy(sigma->0) = -445.94285309 -------------------------------------------------------------------------------------------------------- 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 -89.9321 2 -89.9388 3 -89.9265 4 -89.9183 5 -90.0711 6 -90.0823 7 -89.8099 8 -90.2788 9 -89.8029 10 -90.2709 11 -89.7609 12 -89.9010 13 -89.9380 14 -89.9295 15 -90.0239 16 -90.2344 17 -90.2011 18 -89.9162 19 -90.2623 20 -89.9798 21 -90.2779 22 -89.9325 23 -89.9463 24 -89.9321 25 -89.9085 26 -89.9900 27 -90.1475 28 -89.8110 29 -90.2806 30 -89.8336 31 -90.2741 32 -89.9021 33 -89.9472 34 -89.9120 35 -89.9846 36 -90.2130 37 -90.3178 38 -89.9176 39 -90.2636 40 -89.9742 41 -90.2747 42 -90.0319 43 -76.0804 44 -76.8483 45 -77.0497 46 -77.0502 47 -76.8074 48 -76.2624 49 -77.0522 50 -77.0590 51 -76.3700 52 -76.8248 53 -77.0436 54 -77.0506 55 -76.8432 56 -76.5613 57 -77.0524 58 -77.0475 59 -40.0447 60 -40.3584 61 -40.3867 62 -39.9263 63 -39.4002 64 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-.768E+01 0.110E-02 0.132E-02 0.622E-03 0.133E+02 -.822E+03 -.267E+02 -.150E+02 0.868E+03 0.321E+02 0.170E+01 -.456E+02 -.538E+01 -.109E-04 -.137E-02 -.763E-04 -.238E+03 -.696E+03 0.232E+03 0.269E+03 0.698E+03 -.246E+03 -.319E+02 -.239E+01 0.141E+02 -.432E-03 0.117E-02 0.221E-02 ----------------------------------------------------------------------------------------------- -.802E+02 0.691E+02 0.397E+02 0.114E-12 -.102E-11 0.171E-12 0.802E+02 -.692E+02 -.397E+02 -.206E-03 0.129E-01 0.137E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51022 7.80052 0.67736 0.003319 -0.004690 0.000479 6.51518 9.75887 4.81516 0.004213 -0.007473 0.003079 0.76255 7.79217 2.08606 0.002498 0.000304 0.002835 0.76329 9.71584 3.44303 0.009329 -0.002328 0.003198 6.59008 13.74883 4.76557 0.035065 0.041949 0.016257 0.79448 13.62111 3.30548 0.007695 0.009503 -0.015645 6.49452 11.62664 0.72153 0.026767 -0.007441 -0.013821 6.48229 5.82576 4.79255 0.001995 -0.001525 0.003090 0.76176 11.61706 2.08477 0.007094 0.008315 0.016621 0.73305 5.80564 3.39889 -0.000281 -0.000049 -0.001983 2.68245 16.69853 5.61419 0.172203 -0.162435 -0.057246 6.51482 7.80712 6.12447 0.000754 -0.002354 0.002584 6.50932 9.74302 10.17564 0.005990 -0.008166 -0.008431 0.76506 7.84163 7.52877 0.005107 0.006640 -0.001723 0.77080 9.83343 8.81251 0.008861 0.014065 -0.015678 6.53273 13.61434 10.30643 -0.016907 0.018578 0.001428 0.79460 13.75318 8.89482 0.008011 0.209816 -0.054680 6.52298 11.76203 6.06973 0.001179 -0.012379 0.023134 6.48265 5.80777 10.21471 0.001818 0.000228 0.001125 0.77612 11.81819 7.48090 0.005564 0.011027 -0.007122 0.73682 5.83823 8.83147 0.002384 0.000736 0.002869 2.67908 7.80086 0.67855 -0.000764 0.001660 0.000286 2.68319 9.75052 4.80579 -0.002441 0.034440 0.030538 4.59510 7.80611 2.08563 -0.000026 -0.006389 -0.000158 4.60334 9.72832 3.44789 -0.007804 0.000020 0.002544 2.69641 13.70718 4.71925 -0.006696 -0.032141 -0.034989 4.65199 13.72592 3.38027 0.050835 0.011001 -0.030457 2.71270 11.62321 0.74771 -0.007722 -0.009890 -0.006869 2.64766 5.81710 4.79096 0.001697 0.010559 0.004194 4.61720 11.67928 2.16113 0.003703 -0.011605 -0.015846 4.56560 5.81941 3.40148 0.002511 -0.003802 -0.000433 2.67518 7.79918 6.12074 0.001049 0.020117 -0.010281 2.69138 9.74808 10.18420 -0.004757 -0.006362 -0.001496 4.59377 7.81971 7.51627 -0.002198 -0.000740 -0.000077 4.59937 9.79824 8.80170 -0.004578 -0.001577 0.004521 2.71284 13.60368 10.33349 0.009873 0.002980 0.000026 4.60550 13.71785 8.87319 0.003994 -0.009697 0.005747 2.69449 11.75166 6.07238 0.000894 -0.010305 -0.001856 2.65297 5.80765 10.21614 0.003453 0.001217 0.001690 4.60948 11.77686 7.48620 -0.010723 0.021802 -0.001328 4.56716 5.82563 8.82804 0.001847 0.000401 -0.000777 4.52210 16.78591 8.06306 -0.046037 0.040339 0.031028 2.57348 15.00589 5.66849 -0.126093 -0.159530 0.166458 0.86684 14.92938 2.25864 -0.004382 -0.003263 -0.001536 2.56606 4.51097 5.85540 0.003115 0.007249 0.002303 0.64802 4.49524 2.33991 0.003323 -0.000813 -0.001155 2.78846 14.92913 0.50658 -0.001205 -0.010739 0.004058 0.83775 15.30895 8.46489 -0.017715 -0.149015 0.029489 2.56604 4.50345 0.44496 0.003007 0.000395 0.001661 0.65116 4.55875 7.73592 0.003234 0.002077 -0.000664 6.70020 14.96872 5.85135 0.014047 -0.108356 -0.009152 4.72589 14.97982 2.27507 0.013112 -0.020807 -0.023798 6.39564 4.52256 5.86012 0.002976 -0.002093 0.001365 4.48317 4.51133 2.33958 0.001872 -0.003221 -0.003449 6.60170 14.94543 0.47472 -0.005313 0.002602 0.023479 4.56777 15.12259 8.05961 -0.064262 0.006586 -0.001818 6.39768 4.50336 0.44318 0.002912 0.000349 0.001013 4.48101 4.53930 7.74073 0.004600 -0.000239 -0.001020 0.09910 15.05339 1.61473 -0.005145 -0.002745 -0.002178 7.15539 4.44057 6.51299 -0.000033 -0.000703 -0.002101 1.40672 4.40514 1.68842 0.000230 -0.000884 0.001255 2.01962 15.04764 1.15811 0.003023 0.008162 0.001697 0.83347 15.85965 7.62833 0.132220 -0.020094 -0.038333 7.15638 4.41006 1.09446 0.000240 -0.000900 -0.002335 1.41421 4.45998 7.08892 -0.000381 0.000472 0.001732 7.29410 15.75270 5.77807 -0.002238 0.066310 -0.038221 3.94722 15.08450 1.63970 -0.000635 0.016308 0.012822 3.32479 4.42523 6.50842 0.001436 0.001853 -0.002637 5.24160 4.41895 1.68797 0.000675 -0.000504 0.000650 5.84660 15.05732 1.14460 -0.010984 0.011237 0.002116 3.32466 4.41432 1.09680 0.000464 -0.000852 -0.001329 5.24230 4.44900 7.09040 0.000397 -0.002486 0.001842 3.37451 19.05418 7.04681 -0.072261 0.163928 0.094711 3.40490 17.44391 6.98957 0.034253 0.053849 -0.005497 6.03149 17.23360 7.80773 -0.043916 0.070974 -0.049835 2.03013 17.27576 4.25444 -0.032140 0.177131 -0.023550 4.16785 17.21387 9.56051 0.010154 -0.032025 0.096562 1.07726 16.78140 6.35439 -0.051565 -0.084587 0.048483 3.34303 20.03096 7.16028 0.020521 -0.023137 -0.038488 4.24163 16.67725 4.92184 -0.096313 -0.126838 -0.120970 ----------------------------------------------------------------------------------- total drift: 0.020130 -0.013433 0.071087 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9690564217 eV energy without entropy= -445.8904464205 energy(sigma->0) = -445.94285309 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.063 1.720 5 0.705 0.917 0.172 1.794 6 0.714 0.919 0.153 1.785 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.597 0.897 0.462 1.956 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.775 17 0.708 0.903 0.182 1.793 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.725 0.924 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.706 0.928 0.186 1.820 27 0.714 0.904 0.153 1.771 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.927 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.906 0.154 1.778 37 0.707 0.903 0.176 1.786 38 0.727 0.919 0.055 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.952 0.483 2.064 43 1.242 2.960 0.006 4.208 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.240 2.952 0.008 4.201 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.199 52 1.247 2.939 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.966 0.005 4.209 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.135 0.006 0.000 0.141 63 0.133 0.006 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.007 0.000 0.138 74 1.009 2.080 0.006 3.095 75 1.475 3.749 0.006 5.229 76 1.473 3.753 0.005 5.231 77 1.474 3.750 0.006 5.229 78 1.471 3.742 0.003 5.216 79 1.471 3.741 0.006 5.218 80 1.476 3.726 0.004 5.206 -------------------------------------------------- tot 61.80 110.35 5.04 177.20 total amount of memory used by VASP MPI-rank0 810221. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9206. 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): 800.203 User time (sec): 798.391 System time (sec): 1.812 Elapsed time (sec): 800.165 Maximum memory used (kb): 1588452. Average memory used (kb): N/A Minor page faults: 167012 Major page faults: 0 Voluntary context switches: 8567