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 07:51:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.062- 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 2.37 3 0.099 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 3 2.35 2 2.35 23 2.36 5 0.860 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.847 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 0.349 0.655 0.518- 76 1.55 80 1.68 43 1.69 74 1.71 78 1.74 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 2.38 16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.820- 48 1.60 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 38 2.38 18 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 39 2.38 3 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 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 0.350 0.540 0.436- 43 1.62 6 2.37 38 2.37 27 2.37 27 0.606 0.543 0.314- 52 1.67 26 2.37 5 2.38 30 2.40 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38 30 0.602 0.462 0.200- 25 2.34 7 2.37 28 2.37 27 2.40 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38 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 32 2.37 12 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 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.541 0.819- 56 1.63 40 2.39 36 2.39 16 2.40 38 0.351 0.463 0.561- 23 2.36 26 2.37 20 2.38 40 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 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 19 2.36 39 2.36 34 2.39 42 0.593 0.662 0.741- 77 1.60 75 1.60 56 1.66 74 1.68 43 0.321 0.589 0.530- 26 1.62 11 1.69 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.01 36 1.67 48 0.109 0.603 0.774- 63 0.89 17 1.60 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 0.871 0.592 0.538- 66 0.98 5 1.63 52 0.618 0.591 0.208- 67 1.01 27 1.67 53 0.834 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.743- 37 1.63 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 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.098 0.626 0.713- 48 0.89 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.953 0.621 0.535- 51 0.98 67 0.515 0.596 0.150- 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 0.594 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 0.444 0.748 0.645- 79 1.13 74 0.457 0.687 0.634- 42 1.68 11 1.71 75 0.792 0.680 0.722- 42 1.60 76 0.290 0.682 0.397- 11 1.55 77 0.542 0.680 0.877- 42 1.60 78 0.142 0.664 0.581- 11 1.74 79 0.435 0.792 0.663- 73 1.13 80 0.545 0.676 0.468- 11 1.68 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) 0.849378280 0.307932120 0.062356400 0.850064470 0.385353040 0.444247050 0.099296670 0.307639420 0.192422550 0.099607890 0.383567970 0.317658730 0.859789790 0.543019940 0.439638250 0.103022540 0.537692080 0.304695310 0.846946830 0.459111750 0.066609950 0.845770920 0.230016120 0.442240210 0.099223570 0.458619610 0.191978350 0.095532660 0.229235770 0.313670760 0.348867020 0.655164870 0.518388740 0.850057910 0.308280220 0.565013640 0.849453680 0.384668990 0.938907690 0.099645540 0.309529550 0.694772070 0.100605320 0.388172690 0.813088250 0.852666640 0.537649290 0.950717200 0.103832510 0.543041510 0.820299410 0.851448180 0.464445860 0.560361250 0.845743610 0.229253270 0.942519260 0.101207820 0.466386010 0.690550640 0.095936950 0.230453320 0.814929790 0.349462840 0.307964230 0.062513760 0.350205800 0.384644270 0.443508170 0.599519000 0.308166030 0.192457530 0.600545540 0.384216360 0.317788810 0.349658380 0.539966170 0.436211710 0.606008040 0.542970240 0.313504090 0.354050290 0.458857950 0.068817790 0.345362080 0.229635020 0.442133260 0.602042340 0.461646890 0.200029240 0.595598170 0.229732540 0.313887400 0.348917900 0.307800600 0.564771520 0.351345990 0.384804330 0.939524920 0.599346560 0.308686790 0.693500840 0.600300810 0.386795620 0.811905740 0.353843330 0.537165720 0.953420270 0.600530140 0.541481370 0.818880020 0.351176760 0.463095250 0.560756020 0.345908920 0.229290000 0.942702830 0.601355110 0.464953240 0.690538420 0.595763480 0.230008570 0.814667390 0.593054620 0.662392690 0.740711080 0.321403100 0.589130510 0.530123520 0.112996490 0.589657360 0.208764040 0.334677180 0.178059880 0.540351060 0.084421610 0.177480880 0.215966260 0.363275070 0.589563410 0.046640330 0.109048710 0.603117680 0.774258680 0.334725650 0.177777420 0.041043380 0.084920270 0.179882360 0.713959290 0.871316630 0.591518380 0.538030150 0.617897220 0.590895490 0.207815330 0.834429720 0.178577790 0.540831890 0.584862480 0.178062140 0.215906580 0.862035210 0.590192230 0.043643300 0.595218050 0.596832610 0.742869300 0.834730290 0.177749240 0.040884250 0.584608270 0.179206120 0.714361990 0.013016890 0.594314660 0.148954210 0.933589070 0.175301630 0.601031400 0.183378100 0.173938850 0.155819150 0.263216200 0.594122240 0.107037620 0.098393560 0.625974530 0.712672440 0.933672850 0.174139010 0.101050440 0.184374300 0.176066810 0.654127280 0.952588000 0.621427820 0.535163380 0.515235390 0.595545260 0.150402230 0.433621680 0.174727100 0.600663080 0.683839120 0.174439110 0.155786430 0.763096430 0.594209680 0.105690250 0.433733380 0.174262890 0.101177870 0.683905290 0.175699050 0.654299530 0.443666440 0.748256440 0.645448690 0.457376420 0.687040610 0.633811050 0.791758130 0.679887300 0.721967420 0.290371960 0.682185400 0.396647240 0.542448110 0.680267270 0.877444630 0.141772680 0.663723330 0.581381980 0.435148510 0.792163630 0.663293920 0.545179340 0.675530940 0.467635410 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) 0.84937828 0.30793212 0.06235640 0.85006447 0.38535304 0.44424705 0.09929667 0.30763942 0.19242255 0.09960789 0.38356797 0.31765873 0.85978979 0.54301994 0.43963825 0.10302254 0.53769208 0.30469531 0.84694683 0.45911175 0.06660995 0.84577092 0.23001612 0.44224021 0.09922357 0.45861961 0.19197835 0.09553266 0.22923577 0.31367076 0.34886702 0.65516487 0.51838874 0.85005791 0.30828022 0.56501364 0.84945368 0.38466899 0.93890769 0.09964554 0.30952955 0.69477207 0.10060532 0.38817269 0.81308825 0.85266664 0.53764929 0.95071720 0.10383251 0.54304151 0.82029941 0.85144818 0.46444586 0.56036125 0.84574361 0.22925327 0.94251926 0.10120782 0.46638601 0.69055064 0.09593695 0.23045332 0.81492979 0.34946284 0.30796423 0.06251376 0.35020580 0.38464427 0.44350817 0.59951900 0.30816603 0.19245753 0.60054554 0.38421636 0.31778881 0.34965838 0.53996617 0.43621171 0.60600804 0.54297024 0.31350409 0.35405029 0.45885795 0.06881779 0.34536208 0.22963502 0.44213326 0.60204234 0.46164689 0.20002924 0.59559817 0.22973254 0.31388740 0.34891790 0.30780060 0.56477152 0.35134599 0.38480433 0.93952492 0.59934656 0.30868679 0.69350084 0.60030081 0.38679562 0.81190574 0.35384333 0.53716572 0.95342027 0.60053014 0.54148137 0.81888002 0.35117676 0.46309525 0.56075602 0.34590892 0.22929000 0.94270283 0.60135511 0.46495324 0.69053842 0.59576348 0.23000857 0.81466739 0.59305462 0.66239269 0.74071108 0.32140310 0.58913051 0.53012352 0.11299649 0.58965736 0.20876404 0.33467718 0.17805988 0.54035106 0.08442161 0.17748088 0.21596626 0.36327507 0.58956341 0.04664033 0.10904871 0.60311768 0.77425868 0.33472565 0.17777742 0.04104338 0.08492027 0.17988236 0.71395929 0.87131663 0.59151838 0.53803015 0.61789722 0.59089549 0.20781533 0.83442972 0.17857779 0.54083189 0.58486248 0.17806214 0.21590658 0.86203521 0.59019223 0.04364330 0.59521805 0.59683261 0.74286930 0.83473029 0.17774924 0.04088425 0.58460827 0.17920612 0.71436199 0.01301689 0.59431466 0.14895421 0.93358907 0.17530163 0.60103140 0.18337810 0.17393885 0.15581915 0.26321620 0.59412224 0.10703762 0.09839356 0.62597453 0.71267244 0.93367285 0.17413901 0.10105044 0.18437430 0.17606681 0.65412728 0.95258800 0.62142782 0.53516338 0.51523539 0.59554526 0.15040223 0.43362168 0.17472710 0.60066308 0.68383912 0.17443911 0.15578643 0.76309643 0.59420968 0.10569025 0.43373338 0.17426289 0.10117787 0.68390529 0.17569905 0.65429953 0.44366644 0.74825644 0.64544869 0.45737642 0.68704061 0.63381105 0.79175813 0.67988730 0.72196742 0.29037196 0.68218540 0.39664724 0.54244811 0.68026727 0.87744463 0.14177268 0.66372333 0.58138198 0.43514851 0.79216363 0.66329392 0.54517934 0.67553094 0.46763541 position of ions in cartesian coordinates (Angst): 6.50887070 7.79875046 0.67577252 6.51412904 9.75952816 4.81442079 0.76092031 7.79133748 2.08533320 0.76330522 9.71431912 3.44255025 6.58865514 13.75263160 4.76447402 0.78947203 13.61769716 3.30206230 6.49023825 11.62755600 0.72186935 6.48122714 5.82543426 4.79267214 0.76036014 11.61509197 2.08051929 0.73207633 5.80567096 3.39933158 2.67340286 16.59283653 5.61791356 6.51407877 7.80756651 6.12319972 6.50944850 9.74220377 10.17518675 0.76359374 7.83920729 7.52942556 0.77094863 9.83093918 8.81164877 6.53406973 13.61661345 10.30316948 0.79567891 13.75317789 8.88979798 6.52473255 11.76264874 6.07278056 6.48101786 5.80611417 10.21432628 0.77556565 11.81178537 7.48367683 0.73517444 5.83650687 8.83160602 2.67796869 7.79956368 0.67747787 2.68366207 9.74157771 4.80641335 4.59417405 7.80467451 2.08571229 4.60204053 9.73074038 3.44395996 2.67946713 13.67529121 4.72733972 4.64390021 13.75137289 3.39752533 2.71312278 11.62112821 0.74579628 2.64654416 5.81578244 4.79151309 4.61351066 11.69176147 2.16776888 4.56412834 5.81825225 3.40167936 2.67379276 7.79541956 6.12057580 2.69239946 9.74563142 10.18187583 4.59285262 7.81786338 7.51564891 4.60016514 9.79606323 8.79883360 2.71153682 13.60436646 10.33246336 4.60192252 13.71366547 8.87441569 2.69110263 11.72844292 6.07705879 2.65073464 5.80704440 10.21631567 4.60824434 11.77549875 7.48354440 4.56539512 5.82524305 8.82876232 4.54463686 16.77588975 8.02727856 2.46294410 14.92043712 5.74508642 0.86590340 14.93378023 2.26243018 2.56466470 4.50958013 5.85592493 0.64693124 4.49491626 2.34048251 2.78381319 14.93140083 0.50545338 0.83565117 15.27467899 8.39084262 2.56503613 4.50242649 0.44479778 0.65075252 4.55573663 7.73736246 6.67698647 14.98091280 5.83077262 4.73500819 14.96513736 2.25214876 6.39431839 4.52269683 5.86113581 4.48185967 4.50963737 2.33983574 6.60586202 14.94732646 0.47297379 4.56121544 15.11550205 8.05066775 6.39662169 4.50171280 0.44307325 4.47991163 4.53861004 7.74172662 0.09974973 15.05173194 1.61425550 7.15418640 4.43972414 6.51353355 1.40524472 4.40521010 1.68865264 2.01705206 15.04685867 1.15999452 0.75399969 15.85355614 7.72341653 7.15482842 4.41027940 1.09510989 1.41287870 4.45910324 7.08894741 7.29977710 15.73840525 5.79970469 3.94830032 15.08289836 1.62994807 3.32288630 4.42517348 6.50954197 5.24032756 4.41787979 1.68829805 5.84768425 15.04907320 1.14539272 3.32374226 4.41341680 1.09649088 5.24083463 4.44978928 7.09081412 3.39986030 18.95049225 6.99489527 3.50492124 17.40012790 6.86877514 6.06732173 17.21896174 7.82414864 2.22514937 17.27716388 4.29856927 4.15683411 17.22858493 9.50909559 1.08641822 16.80958980 6.30058768 3.33458655 20.06249453 7.18828867 4.17776380 17.10863169 5.06788652 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 2363 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) : 0.2103785E+04 (-0.1161602E+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 = 24026.41985066 -Hartree energ DENC = -38191.42996156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75750636 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00425079 eigenvalues EBANDS = -542.04503250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.78546506 eV energy without entropy = 2103.78971585 energy(sigma->0) = 2103.78688199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2241928E+04 (-0.2153111E+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 = 24026.41985066 -Hartree energ DENC = -38191.42996156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75750636 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00609505 eigenvalues EBANDS = -2783.98339473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.14255133 eV energy without entropy = -138.14864638 energy(sigma->0) = -138.14458301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3267540E+03 (-0.3231458E+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 = 24026.41985066 -Hartree energ DENC = -38191.42996156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75750636 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01894776 eigenvalues EBANDS = -3110.71233039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.89652980 eV energy without entropy = -464.87758204 energy(sigma->0) = -464.89021388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1251419E+02 (-0.1246413E+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 = 24026.41985066 -Hartree energ DENC = -38191.42996156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75750636 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01709453 eigenvalues EBANDS = -3123.22837157 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.41071775 eV energy without entropy = -477.39362322 energy(sigma->0) = -477.40501957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4736749E+00 (-0.4733858E+00) number of electron 325.9999867 magnetization augmentation part 12.2782456 magnetization Broyden mixing: rms(total) = 0.43284E+01 rms(broyden)= 0.43251E+01 rms(prec ) = 0.45150E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38191.42996156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.75750636 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01706688 eigenvalues EBANDS = -3123.70207409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.88439261 eV energy without entropy = -477.86732573 energy(sigma->0) = -477.87870365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3127210E+02 (-0.1458408E+02) number of electron 325.9999911 magnetization augmentation part 9.4361446 magnetization Broyden mixing: rms(total) = 0.27213E+01 rms(broyden)= 0.27190E+01 rms(prec ) = 0.27758E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9128 0.9128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38598.83845623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.30364880 PAW double counting = 20002.09102626 -19333.32176135 entropy T*S EENTRO = 0.00744683 eigenvalues EBANDS = -2705.15592607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.61229688 eV energy without entropy = -446.61974371 energy(sigma->0) = -446.61477916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.7395916E+00 (-0.2503116E+01) number of electron 325.9999889 magnetization augmentation part 9.1732674 magnetization Broyden mixing: rms(total) = 0.13412E+01 rms(broyden)= 0.13388E+01 rms(prec ) = 0.14083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 1.2299 0.8002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38644.51651195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.20802377 PAW double counting = 27146.55862531 -26477.69131308 entropy T*S EENTRO = -0.00710181 eigenvalues EBANDS = -2662.72615237 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87270526 eV energy without entropy = -445.86560345 energy(sigma->0) = -445.87033799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2488 total energy-change (2. order) :-0.1768771E+00 (-0.7081888E+00) number of electron 325.9999915 magnetization augmentation part 9.0111263 magnetization Broyden mixing: rms(total) = 0.98049E+00 rms(broyden)= 0.97716E+00 rms(prec ) = 0.10545E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 1.3428 1.2400 0.5056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38656.46415185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.08071399 PAW double counting = 31284.24361545 -30615.14405306 entropy T*S EENTRO = 0.00446390 eigenvalues EBANDS = -2654.07189566 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04958236 eV energy without entropy = -446.05404626 energy(sigma->0) = -446.05107033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1890016E+01 (-0.2332761E+00) number of electron 325.9999902 magnetization augmentation part 9.2645809 magnetization Broyden mixing: rms(total) = 0.31227E+00 rms(broyden)= 0.31103E+00 rms(prec ) = 0.32492E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1999 2.2402 1.0294 1.0294 0.5006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38667.30781008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.27711289 PAW double counting = 33332.51823355 -32663.15678693 entropy T*S EENTRO = -0.05834130 eigenvalues EBANDS = -2642.73369977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15956677 eV energy without entropy = -444.10122547 energy(sigma->0) = -444.14011967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5002742E-02 (-0.9575571E-01) number of electron 325.9999899 magnetization augmentation part 9.3332574 magnetization Broyden mixing: rms(total) = 0.16512E+00 rms(broyden)= 0.16455E+00 rms(prec ) = 0.17674E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.3050 1.0279 1.0279 0.5218 0.6460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38695.53142847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96603190 PAW double counting = 35264.93428465 -34595.60254073 entropy T*S EENTRO = -0.07466026 eigenvalues EBANDS = -2617.15798147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16456951 eV energy without entropy = -444.08990925 energy(sigma->0) = -444.13968276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2109288E-01 (-0.3052062E-01) number of electron 325.9999907 magnetization augmentation part 9.1889295 magnetization Broyden mixing: rms(total) = 0.18312E+00 rms(broyden)= 0.18185E+00 rms(prec ) = 0.20565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0827 2.2852 1.1912 1.0607 0.5630 0.6981 0.6981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38700.86674600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.46506070 PAW double counting = 35441.61332412 -34772.37913070 entropy T*S EENTRO = -0.03931009 eigenvalues EBANDS = -2612.28058529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18566239 eV energy without entropy = -444.14635230 energy(sigma->0) = -444.17255903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.1066149E+00 (-0.1458122E+00) number of electron 325.9999891 magnetization augmentation part 9.3956932 magnetization Broyden mixing: rms(total) = 0.46647E+00 rms(broyden)= 0.46342E+00 rms(prec ) = 0.53058E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0933 2.3214 1.3988 1.0469 1.0469 1.0361 0.4603 0.3425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.26064759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42409126 PAW double counting = 35273.53863513 -34604.20706760 entropy T*S EENTRO = -0.03435319 eigenvalues EBANDS = -2612.05466019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29227730 eV energy without entropy = -444.25792411 energy(sigma->0) = -444.28082624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) : 0.7989818E-01 (-0.2364198E+00) number of electron 325.9999909 magnetization augmentation part 9.1629946 magnetization Broyden mixing: rms(total) = 0.26170E+00 rms(broyden)= 0.25587E+00 rms(prec ) = 0.29307E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 2.4103 2.4103 0.9280 0.9280 0.8694 0.8694 0.4884 0.2659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.01185544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.59239374 PAW double counting = 35253.45207728 -34584.13074545 entropy T*S EENTRO = -0.02859787 eigenvalues EBANDS = -2612.38737625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21237912 eV energy without entropy = -444.18378125 energy(sigma->0) = -444.20284650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.2948036E-01 (-0.6466664E-02) number of electron 325.9999904 magnetization augmentation part 9.2178642 magnetization Broyden mixing: rms(total) = 0.89538E-01 rms(broyden)= 0.89324E-01 rms(prec ) = 0.10053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1062 2.5119 2.5119 0.9570 0.9570 0.8394 0.8394 0.5846 0.4821 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.78776748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.66046265 PAW double counting = 35115.80918435 -34446.43780091 entropy T*S EENTRO = -0.05149090 eigenvalues EBANDS = -2611.67721136 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18289877 eV energy without entropy = -444.13140787 energy(sigma->0) = -444.16573513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.3454019E-02 (-0.2176877E-02) number of electron 325.9999903 magnetization augmentation part 9.2444966 magnetization Broyden mixing: rms(total) = 0.27972E-01 rms(broyden)= 0.27139E-01 rms(prec ) = 0.31138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0786 2.5525 2.5525 0.7950 0.7950 0.9646 0.9646 0.7020 0.7020 0.4859 0.2717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38702.21305506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.69470212 PAW double counting = 35089.18726449 -34419.81115274 entropy T*S EENTRO = -0.05919908 eigenvalues EBANDS = -2611.27972936 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17944475 eV energy without entropy = -444.12024567 energy(sigma->0) = -444.15971172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1842319E-02 (-0.5434551E-03) number of electron 325.9999903 magnetization augmentation part 9.2422269 magnetization Broyden mixing: rms(total) = 0.23141E-01 rms(broyden)= 0.23132E-01 rms(prec ) = 0.26453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 2.7102 2.5889 0.9402 0.9402 1.0503 1.0503 0.8119 0.7126 0.7126 0.4836 0.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38702.70865441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.72679522 PAW double counting = 35079.64870126 -34410.27814053 entropy T*S EENTRO = -0.06002936 eigenvalues EBANDS = -2610.81168411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18128707 eV energy without entropy = -444.12125770 energy(sigma->0) = -444.16127728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.2856456E-02 (-0.7399834E-03) number of electron 325.9999902 magnetization augmentation part 9.2536358 magnetization Broyden mixing: rms(total) = 0.27355E-01 rms(broyden)= 0.27053E-01 rms(prec ) = 0.32139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0990 2.5176 2.5176 1.1783 1.1783 0.8855 0.8855 0.9765 0.9765 0.6586 0.6586 0.4828 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38702.86196698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75090879 PAW double counting = 35060.35657175 -34390.99530038 entropy T*S EENTRO = -0.06597329 eigenvalues EBANDS = -2610.67010828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18414352 eV energy without entropy = -444.11817023 energy(sigma->0) = -444.16215243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.7573013E-03 (-0.1303372E-03) number of electron 325.9999902 magnetization augmentation part 9.2506775 magnetization Broyden mixing: rms(total) = 0.15908E-01 rms(broyden)= 0.15901E-01 rms(prec ) = 0.18957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1354 2.8571 2.3402 1.8775 0.9354 0.9354 1.0109 1.0109 0.8819 0.8819 0.6920 0.4810 0.5840 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38702.67391680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75288652 PAW double counting = 35069.65480777 -34400.29474752 entropy T*S EENTRO = -0.06428470 eigenvalues EBANDS = -2610.86137096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18490082 eV energy without entropy = -444.12061612 energy(sigma->0) = -444.16347259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.1948593E-02 (-0.1195958E-03) number of electron 325.9999903 magnetization augmentation part 9.2440500 magnetization Broyden mixing: rms(total) = 0.75207E-02 rms(broyden)= 0.72483E-02 rms(prec ) = 0.92255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1580 2.8035 2.2766 2.2766 0.9270 0.9270 1.0621 1.0621 1.0162 1.0162 0.7180 0.7180 0.4827 0.6535 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38702.46389120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75960362 PAW double counting = 35061.75030960 -34392.39127732 entropy T*S EENTRO = -0.06195974 eigenvalues EBANDS = -2611.08135924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18684942 eV energy without entropy = -444.12488967 energy(sigma->0) = -444.16619617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2051367E-02 (-0.6040959E-04) number of electron 325.9999903 magnetization augmentation part 9.2453193 magnetization Broyden mixing: rms(total) = 0.56473E-02 rms(broyden)= 0.56368E-02 rms(prec ) = 0.68282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2105 3.4047 2.3366 2.3366 1.2719 1.2719 0.9465 0.9465 0.9434 0.9434 0.7658 0.7658 0.7973 0.4824 0.6727 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38702.08799659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75244196 PAW double counting = 35056.76499983 -34387.40545430 entropy T*S EENTRO = -0.06183805 eigenvalues EBANDS = -2611.45277850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18890078 eV energy without entropy = -444.12706273 energy(sigma->0) = -444.16828810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1847025E-02 (-0.4309262E-04) number of electron 325.9999903 magnetization augmentation part 9.2480191 magnetization Broyden mixing: rms(total) = 0.35945E-02 rms(broyden)= 0.35320E-02 rms(prec ) = 0.43031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 4.3102 2.5279 2.5279 1.3618 1.1860 1.1860 0.9594 0.9594 0.9493 0.9493 0.8536 0.7149 0.7149 0.4824 0.6315 0.2725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.96175232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75982403 PAW double counting = 35056.23385452 -34386.87491179 entropy T*S EENTRO = -0.06282214 eigenvalues EBANDS = -2611.58666497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19074781 eV energy without entropy = -444.12792567 energy(sigma->0) = -444.16980710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.8583765E-03 (-0.1642133E-04) number of electron 325.9999903 magnetization augmentation part 9.2482704 magnetization Broyden mixing: rms(total) = 0.34773E-02 rms(broyden)= 0.34740E-02 rms(prec ) = 0.40174E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3322 4.8795 2.5896 2.5896 1.3270 1.3270 1.1058 1.1058 0.9285 0.9285 1.0939 1.0939 0.2725 0.8744 0.7108 0.7108 0.4824 0.6271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.74144169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75636856 PAW double counting = 35059.46417222 -34390.10402805 entropy T*S EENTRO = -0.06258232 eigenvalues EBANDS = -2611.80581977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19160619 eV energy without entropy = -444.12902387 energy(sigma->0) = -444.17074541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3216516E-03 (-0.1614764E-04) number of electron 325.9999903 magnetization augmentation part 9.2463925 magnetization Broyden mixing: rms(total) = 0.40000E-02 rms(broyden)= 0.39529E-02 rms(prec ) = 0.45175E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 6.0895 2.5510 2.5510 2.1500 1.1578 1.1578 0.9432 0.9432 0.9974 0.9974 0.2725 1.0857 1.0004 0.4824 0.7143 0.7143 0.8111 0.6259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.60863110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75472301 PAW double counting = 35062.11822112 -34392.75811560 entropy T*S EENTRO = -0.06175653 eigenvalues EBANDS = -2611.93809359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19192784 eV energy without entropy = -444.13017130 energy(sigma->0) = -444.17134233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.1679810E-03 (-0.8722173E-05) number of electron 325.9999903 magnetization augmentation part 9.2479518 magnetization Broyden mixing: rms(total) = 0.21147E-02 rms(broyden)= 0.20738E-02 rms(prec ) = 0.23815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 6.6054 2.6457 2.5222 2.5222 1.2448 1.2448 1.0310 1.0310 0.9325 0.9325 0.9952 0.9952 0.9066 0.9066 0.2725 0.7078 0.7078 0.4824 0.6273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.57558604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75580211 PAW double counting = 35063.79470394 -34394.43489084 entropy T*S EENTRO = -0.06240003 eigenvalues EBANDS = -2611.97144982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19209582 eV energy without entropy = -444.12969578 energy(sigma->0) = -444.17129581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.7861655E-04 (-0.2887005E-05) number of electron 325.9999903 magnetization augmentation part 9.2471513 magnetization Broyden mixing: rms(total) = 0.70084E-03 rms(broyden)= 0.69817E-03 rms(prec ) = 0.79703E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4422 6.9618 2.9847 2.3427 2.3427 1.4282 1.4282 1.0201 1.0201 0.9237 0.9237 0.9988 0.9988 0.2725 0.9967 0.4824 0.7139 0.7139 0.8344 0.8344 0.6231 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.54744804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75598610 PAW double counting = 35065.05106321 -34395.69159153 entropy T*S EENTRO = -0.06233516 eigenvalues EBANDS = -2611.99957388 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19217443 eV energy without entropy = -444.12983927 energy(sigma->0) = -444.17139605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.3822563E-04 (-0.7789434E-06) number of electron 325.9999903 magnetization augmentation part 9.2467439 magnetization Broyden mixing: rms(total) = 0.85823E-03 rms(broyden)= 0.84669E-03 rms(prec ) = 0.97630E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 7.1384 3.0814 2.3434 2.3434 1.7920 0.9966 0.9966 0.9271 0.9271 0.9825 0.9825 0.2725 1.0360 1.0360 0.4824 1.0197 1.0197 0.9438 0.7112 0.7112 0.6254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.49176316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75435147 PAW double counting = 35064.72826421 -34395.36853532 entropy T*S EENTRO = -0.06216469 eigenvalues EBANDS = -2612.05409003 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19221266 eV energy without entropy = -444.13004797 energy(sigma->0) = -444.17149110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.2463263E-04 (-0.2417254E-06) number of electron 325.9999903 magnetization augmentation part 9.2469804 magnetization Broyden mixing: rms(total) = 0.27784E-03 rms(broyden)= 0.27629E-03 rms(prec ) = 0.32330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 7.4069 3.1592 2.4378 2.4378 2.1477 1.0074 1.0074 1.1752 1.1752 0.9205 0.9205 1.0320 1.0320 1.1840 0.2725 0.4824 0.9749 0.8621 0.8621 0.7133 0.7133 0.6249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.46767335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75395882 PAW double counting = 35064.23510819 -34394.87536254 entropy T*S EENTRO = -0.06222768 eigenvalues EBANDS = -2612.07776561 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19223729 eV energy without entropy = -444.13000961 energy(sigma->0) = -444.17149473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2338558E-04 (-0.9759858E-07) number of electron 325.9999903 magnetization augmentation part 9.2470528 magnetization Broyden mixing: rms(total) = 0.13061E-03 rms(broyden)= 0.12941E-03 rms(prec ) = 0.15734E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 7.5737 3.3930 2.4576 2.3391 2.3391 1.6849 1.0110 1.0110 1.2984 0.9268 0.9268 1.0036 1.0036 1.1189 1.1189 0.2725 0.4824 0.8888 0.8888 0.8381 0.7126 0.7126 0.6250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.44207612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75380177 PAW double counting = 35063.87563268 -34394.51581772 entropy T*S EENTRO = -0.06223982 eigenvalues EBANDS = -2612.10328633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19226068 eV energy without entropy = -444.13002086 energy(sigma->0) = -444.17151407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1079552E-04 (-0.9496590E-07) number of electron 325.9999903 magnetization augmentation part 9.2471654 magnetization Broyden mixing: rms(total) = 0.28094E-03 rms(broyden)= 0.27864E-03 rms(prec ) = 0.31557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5304 7.6891 3.7201 2.8149 2.4862 2.4862 1.4819 1.4819 1.0172 1.0172 1.1411 1.1411 0.9238 0.9238 1.0553 1.0553 0.2725 0.4824 0.8782 0.8782 0.7123 0.7123 0.8666 0.8666 0.6251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.42474718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75371134 PAW double counting = 35063.75393525 -34394.39406075 entropy T*S EENTRO = -0.06226807 eigenvalues EBANDS = -2612.12056693 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19227147 eV energy without entropy = -444.13000340 energy(sigma->0) = -444.17151545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.5131336E-05 (-0.6632965E-07) number of electron 325.9999903 magnetization augmentation part 9.2471654 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24026.41985066 -Hartree energ DENC = -38701.41033532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.75356761 PAW double counting = 35063.60038037 -34394.24047464 entropy T*S EENTRO = -0.06222090 eigenvalues EBANDS = -2612.13491860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19227660 eV energy without entropy = -444.13005571 energy(sigma->0) = -444.17153631 -------------------------------------------------------------------------------------------------------- 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 -89.8407 2 -89.8569 3 -89.8343 4 -89.8384 5 -89.9580 6 -89.9394 7 -89.7230 8 -90.1848 9 -89.7103 10 -90.1766 11 -90.1972 12 -89.8099 13 -89.8605 14 -89.8430 15 -89.9450 16 -90.1034 17 -90.1688 18 -89.8330 19 -90.1694 20 -89.8919 21 -90.1857 22 -89.8399 23 -89.8619 24 -89.8420 25 -89.8286 26 -90.0049 27 -90.0784 28 -89.7249 29 -90.1863 30 -89.7664 31 -90.1830 32 -89.8101 33 -89.8655 34 -89.8209 35 -89.9001 36 -90.0984 37 -90.2460 38 -89.8486 39 -90.1700 40 -89.8943 41 -90.1812 42 -90.4255 43 -76.6435 44 -76.8036 45 -76.9625 46 -76.9619 47 -76.7722 48 -76.5522 49 -76.9644 50 -76.9706 51 -76.4269 52 -76.9024 53 -76.9573 54 -76.9648 55 -76.7752 56 -76.6898 57 -76.9657 58 -76.9586 59 -39.9955 60 -40.2736 61 -40.3000 62 -39.8982 63 -41.5447 64 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-.948E+01 0.312E-02 0.276E-02 0.995E-03 0.190E+02 -.804E+03 -.391E+02 -.212E+02 0.836E+03 0.445E+02 0.234E+01 -.356E+02 -.598E+01 0.208E-03 -.370E-02 -.497E-03 -.281E+03 -.743E+03 0.266E+03 0.312E+03 0.758E+03 -.281E+03 -.278E+02 -.163E+02 0.139E+02 -.198E-02 0.230E-02 0.730E-02 ----------------------------------------------------------------------------------------------- -.884E+02 0.736E+02 0.354E+02 0.568E-13 -.102E-11 -.568E-13 0.884E+02 -.736E+02 -.354E+02 0.217E-02 0.395E-01 0.276E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50887 7.79875 0.67577 0.005289 0.001586 0.028014 6.51413 9.75953 4.81442 -0.000805 0.005329 0.004641 0.76092 7.79134 2.08533 0.005369 -0.000972 -0.018758 0.76331 9.71432 3.44255 -0.001002 0.014992 -0.003468 6.58866 13.75263 4.76447 0.035343 -0.295000 -0.383472 0.78947 13.61770 3.30206 -0.008598 -0.081350 0.188570 6.49024 11.62756 0.72187 0.026314 0.027004 0.001381 6.48123 5.82543 4.79267 0.002645 -0.002535 -0.013963 0.76036 11.61509 2.08052 0.009279 0.013336 -0.007133 0.73208 5.80567 3.39933 -0.001681 -0.005283 0.011736 2.67340 16.59284 5.61791 -1.802275 0.271004 1.662114 6.51408 7.80757 6.12320 -0.002159 -0.005878 0.020764 6.50945 9.74220 10.17519 -0.020083 0.001728 0.002300 0.76359 7.83921 7.52943 0.003263 0.007090 -0.031927 0.77095 9.83094 8.81165 0.007047 -0.000655 0.010830 6.53407 13.61661 10.30317 -0.013997 -0.055380 -0.166822 0.79568 13.75318 8.88980 -0.028640 -0.111780 0.164319 6.52473 11.76265 6.07278 -0.014821 -0.007449 -0.014423 6.48102 5.80611 10.21433 0.003713 -0.003087 -0.010361 0.77557 11.81179 7.48368 -0.015827 0.036422 -0.006512 0.73517 5.83651 8.83161 0.000664 -0.011633 0.015722 2.67797 7.79956 0.67748 0.002614 0.004150 0.028073 2.68366 9.74158 4.80641 -0.002043 0.016070 -0.021591 4.59417 7.80467 2.08571 0.000445 0.009542 -0.028994 4.60204 9.73074 3.44396 0.000706 0.009674 0.012055 2.67947 13.67529 4.72734 0.022491 -0.662900 -0.685283 4.64390 13.75137 3.39753 0.084282 -0.395988 0.116825 2.71312 11.62113 0.74580 -0.017543 0.024647 0.013520 2.64654 5.81578 4.79151 0.000147 0.000552 -0.019760 4.61351 11.69176 2.16777 -0.024402 -0.007936 0.019448 4.56413 5.81825 3.40168 0.008485 -0.009497 0.019503 2.67379 7.79542 6.12058 0.002060 0.007252 0.027826 2.69240 9.74563 10.18188 0.010109 0.004358 0.001024 4.59285 7.81786 7.51565 0.004763 0.000500 -0.022341 4.60017 9.79606 8.79883 -0.004790 0.014215 0.020450 2.71154 13.60437 10.33246 -0.055633 -0.040739 -0.181224 4.60192 13.71367 8.87442 0.049279 -0.218680 0.239637 2.69110 11.72844 6.07706 0.041012 -0.006617 0.005007 2.65073 5.80704 10.21632 0.007249 -0.004756 -0.016209 4.60824 11.77550 7.48354 -0.000369 0.003501 0.017268 4.56540 5.82524 8.82876 -0.002304 -0.003510 0.011416 4.54464 16.77589 8.02728 0.939699 -0.503362 0.768224 2.46294 14.92044 5.74509 0.983608 1.259240 -0.107342 0.86590 14.93378 2.26243 0.018365 0.054226 -0.039666 2.56466 4.50958 5.85592 0.000654 -0.000812 0.002683 0.64693 4.49492 2.34048 -0.000021 -0.001485 -0.004005 2.78381 14.93140 0.50545 0.034060 0.068000 0.068000 0.83565 15.27468 8.39084 0.635871 -3.847365 4.854554 2.56504 4.50243 0.44480 -0.001090 -0.000455 0.003115 0.65075 4.55574 7.73736 -0.001236 0.006414 -0.006049 6.67699 14.98091 5.83077 -0.161202 0.155121 0.250813 4.73501 14.96514 2.25215 -0.055889 0.239559 0.083842 6.39432 4.52270 5.86114 0.001049 -0.000904 0.000570 4.48186 4.50964 2.33984 0.000581 0.001949 -0.001407 6.60586 14.94733 0.47297 -0.034018 0.058660 0.083932 4.56122 15.11550 8.05067 -0.105322 0.382793 -0.200032 6.39662 4.50171 0.44307 0.000102 0.002420 0.002630 4.47991 4.53861 7.74173 -0.000543 -0.001703 -0.005611 0.09975 15.05173 1.61426 0.000788 -0.005427 0.008884 7.15419 4.43972 6.51353 0.001685 -0.000187 -0.000528 1.40524 4.40521 1.68865 0.003210 -0.001894 0.000016 2.01705 15.04686 1.15999 -0.010957 -0.009194 -0.009361 0.75400 15.85356 7.72342 -0.521090 3.819039 -4.755842 7.15483 4.41028 1.09511 0.003385 -0.003183 -0.000929 1.41288 4.45910 7.08895 0.002013 -0.002796 0.001729 7.29978 15.73841 5.79970 0.158948 0.174143 -0.069534 3.94830 15.08290 1.62995 -0.044311 -0.012506 -0.044772 3.32289 4.42517 6.50954 0.005869 -0.001433 -0.000149 5.24033 4.41788 1.68830 0.002303 -0.001462 -0.001222 5.84768 15.04907 1.14539 0.061517 -0.001292 -0.063680 3.32374 4.41342 1.09649 0.000329 0.000184 -0.000342 5.24083 4.44979 7.09081 0.002752 -0.004516 0.000405 3.39986 18.95049 6.99490 -0.230345 2.780845 0.482782 3.50492 17.40013 6.86878 -0.744752 0.975937 2.166219 6.06732 17.21896 7.82415 -0.204441 0.029844 -0.099649 2.22515 17.27716 4.29857 -2.289980 0.407209 -2.548806 4.15683 17.22858 9.50910 -0.143174 0.055960 -0.085546 1.08642 16.80959 6.30059 0.144802 -0.063452 0.014604 3.33459 20.06249 7.18829 0.202291 -3.209278 -0.541072 4.17776 17.10863 5.06789 3.028893 -1.340163 -1.217658 ----------------------------------------------------------------------------------- total drift: 0.031166 0.004594 0.078470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1922766049 eV energy without entropy= -444.1300557066 energy(sigma->0) = -444.17153631 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.926 0.176 1.805 6 0.710 0.926 0.152 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.149 1.771 11 0.609 0.950 0.520 2.079 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.921 0.056 1.703 15 0.723 0.917 0.059 1.700 16 0.717 0.907 0.153 1.777 17 0.703 0.906 0.190 1.799 18 0.727 0.918 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.913 0.054 1.694 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.931 0.062 1.716 24 0.724 0.924 0.057 1.705 25 0.723 0.933 0.062 1.719 26 0.707 0.934 0.180 1.822 27 0.711 0.911 0.153 1.775 28 0.726 0.938 0.059 1.723 29 0.706 0.915 0.148 1.770 30 0.728 0.925 0.057 1.709 31 0.706 0.915 0.148 1.770 32 0.725 0.928 0.057 1.710 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 0.716 0.910 0.154 1.780 37 0.706 0.905 0.174 1.786 38 0.726 0.923 0.056 1.706 39 0.706 0.918 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.631 0.958 0.484 2.073 43 1.247 2.949 0.006 4.202 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 1.247 2.938 0.009 4.194 48 1.233 3.038 0.009 4.281 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.958 0.009 4.209 52 1.246 2.944 0.009 4.199 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.236 2.970 0.005 4.212 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 0.173 0.009 0.001 0.183 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.104 0.004 0.000 0.108 74 1.024 2.070 0.008 3.102 75 1.474 3.748 0.006 5.228 76 1.474 3.781 0.007 5.262 77 1.475 3.746 0.006 5.227 78 1.470 3.747 0.003 5.221 79 1.475 3.686 0.004 5.164 80 1.488 3.706 0.006 5.200 -------------------------------------------------- tot 61.83 110.50 5.11 177.45 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 823.260 User time (sec): 821.384 System time (sec): 1.876 Elapsed time (sec): 823.514 Maximum memory used (kb): 1588668. Average memory used (kb): N/A Minor page faults: 173646 Major page faults: 0 Voluntary context switches: 11219