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 11:22:52 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.857 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.338 0.658 0.523- 76 1.57 78 1.64 43 1.67 74 1.72 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.849 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.099 0.540 0.824- 48 1.65 16 2.35 36 2.37 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.33 23 2.36 24 2.36 2 2.36 26 0.353 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38 27 0.606 0.539 0.309- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.603 0.660 0.742- 77 1.60 75 1.60 56 1.65 74 1.71 43 0.353 0.593 0.521- 26 1.65 11 1.67 44 0.112 0.589 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.123 0.599 0.757- 63 0.99 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.00 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.615 0.590 0.210- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.02 16 1.68 56 0.593 0.595 0.743- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.042 0.626 0.725- 48 0.99 64 0.933 0.174 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.00 66 0.945 0.621 0.524- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.446 0.740 0.646- 79 1.16 74 0.463 0.687 0.636- 42 1.71 11 1.72 75 0.803 0.675 0.721- 42 1.60 76 0.355 0.679 0.388- 11 1.57 77 0.553 0.681 0.877- 42 1.60 78 0.132 0.668 0.558- 11 1.64 79 0.427 0.785 0.667- 73 1.16 80 0.575 0.746 0.517- 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) 0.848440150 0.307171110 0.062902970 0.848901090 0.385151830 0.444649860 0.098328540 0.307052420 0.192981790 0.098583950 0.383187130 0.317774060 0.856574310 0.541564100 0.436422710 0.103136020 0.537348690 0.306884210 0.848070220 0.458430350 0.065775530 0.844847950 0.229331260 0.442126310 0.099153950 0.458324930 0.192653010 0.094772350 0.228611930 0.313974410 0.338213680 0.658428540 0.523157990 0.848696350 0.307716670 0.564473990 0.849167970 0.383755310 0.939087740 0.098559650 0.308258060 0.693957110 0.099584170 0.386437770 0.812339530 0.849393040 0.536914580 0.950059650 0.098594690 0.540497770 0.824331240 0.850318910 0.464027160 0.561797810 0.844905540 0.228551980 0.942692550 0.099423140 0.464537720 0.691738950 0.094942940 0.229499840 0.814900360 0.348347390 0.307158220 0.062995240 0.349154530 0.384726290 0.444055800 0.598420750 0.307214620 0.192882650 0.599322650 0.383388900 0.317698440 0.353142940 0.539364730 0.433611850 0.606110170 0.538891230 0.309198720 0.351028210 0.458312800 0.066925830 0.344838590 0.229093050 0.442017050 0.600519320 0.459301050 0.195550720 0.594878020 0.228728210 0.313920660 0.348294040 0.307451920 0.564413780 0.349665990 0.383783420 0.939464060 0.598473540 0.307918940 0.693471710 0.599349450 0.385843040 0.812178890 0.350183650 0.536717530 0.951328670 0.598174260 0.540101800 0.822734090 0.350102910 0.463153970 0.562679460 0.344864970 0.228543600 0.942795470 0.600312320 0.464193840 0.691924330 0.594833270 0.229314260 0.814889040 0.602668430 0.660050850 0.741884740 0.352844240 0.592626400 0.521088950 0.112136470 0.589479610 0.211344110 0.333894080 0.177852540 0.541123700 0.083673180 0.176976920 0.215965180 0.361837890 0.588852240 0.046205220 0.122803180 0.598671410 0.757086740 0.333772620 0.177027230 0.041121230 0.083977570 0.178728130 0.714504000 0.853347130 0.594144340 0.526334090 0.614797000 0.589768540 0.210216040 0.833786140 0.178164100 0.541447040 0.583982430 0.177115230 0.215846200 0.862327920 0.589425970 0.043936620 0.592731670 0.595157760 0.742678790 0.833926650 0.177050400 0.041058330 0.583810000 0.178466830 0.714700100 0.012304920 0.593611330 0.151124440 0.932995300 0.174809780 0.601592030 0.182658130 0.173395800 0.155876840 0.262065690 0.593583600 0.106344340 0.041907040 0.625789220 0.725105720 0.932829550 0.173513280 0.101258980 0.183369130 0.175122350 0.654594950 0.945248370 0.621251090 0.524332440 0.513555390 0.593941090 0.150846910 0.432962160 0.174467240 0.601336570 0.682892650 0.173537350 0.155677340 0.762620560 0.593599170 0.104860980 0.432789140 0.173481950 0.101208980 0.683133080 0.175017460 0.654672710 0.446035920 0.740268240 0.646375710 0.463128300 0.687128460 0.636354330 0.803375180 0.675388260 0.720962280 0.355106560 0.679492400 0.387755500 0.553040490 0.680685080 0.876617200 0.132437480 0.667972830 0.558035590 0.427463530 0.784962060 0.666526430 0.575181910 0.745857180 0.516831710 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) 0.84844015 0.30717111 0.06290297 0.84890109 0.38515183 0.44464986 0.09832854 0.30705242 0.19298179 0.09858395 0.38318713 0.31777406 0.85657431 0.54156410 0.43642271 0.10313602 0.53734869 0.30688421 0.84807022 0.45843035 0.06577553 0.84484795 0.22933126 0.44212631 0.09915395 0.45832493 0.19265301 0.09477235 0.22861193 0.31397441 0.33821368 0.65842854 0.52315799 0.84869635 0.30771667 0.56447399 0.84916797 0.38375531 0.93908774 0.09855965 0.30825806 0.69395711 0.09958417 0.38643777 0.81233953 0.84939304 0.53691458 0.95005965 0.09859469 0.54049777 0.82433124 0.85031891 0.46402716 0.56179781 0.84490554 0.22855198 0.94269255 0.09942314 0.46453772 0.69173895 0.09494294 0.22949984 0.81490036 0.34834739 0.30715822 0.06299524 0.34915453 0.38472629 0.44405580 0.59842075 0.30721462 0.19288265 0.59932265 0.38338890 0.31769844 0.35314294 0.53936473 0.43361185 0.60611017 0.53889123 0.30919872 0.35102821 0.45831280 0.06692583 0.34483859 0.22909305 0.44201705 0.60051932 0.45930105 0.19555072 0.59487802 0.22872821 0.31392066 0.34829404 0.30745192 0.56441378 0.34966599 0.38378342 0.93946406 0.59847354 0.30791894 0.69347171 0.59934945 0.38584304 0.81217889 0.35018365 0.53671753 0.95132867 0.59817426 0.54010180 0.82273409 0.35010291 0.46315397 0.56267946 0.34486497 0.22854360 0.94279547 0.60031232 0.46419384 0.69192433 0.59483327 0.22931426 0.81488904 0.60266843 0.66005085 0.74188474 0.35284424 0.59262640 0.52108895 0.11213647 0.58947961 0.21134411 0.33389408 0.17785254 0.54112370 0.08367318 0.17697692 0.21596518 0.36183789 0.58885224 0.04620522 0.12280318 0.59867141 0.75708674 0.33377262 0.17702723 0.04112123 0.08397757 0.17872813 0.71450400 0.85334713 0.59414434 0.52633409 0.61479700 0.58976854 0.21021604 0.83378614 0.17816410 0.54144704 0.58398243 0.17711523 0.21584620 0.86232792 0.58942597 0.04393662 0.59273167 0.59515776 0.74267879 0.83392665 0.17705040 0.04105833 0.58381000 0.17846683 0.71470010 0.01230492 0.59361133 0.15112444 0.93299530 0.17480978 0.60159203 0.18265813 0.17339580 0.15587684 0.26206569 0.59358360 0.10634434 0.04190704 0.62578922 0.72510572 0.93282955 0.17351328 0.10125898 0.18336913 0.17512235 0.65459495 0.94524837 0.62125109 0.52433244 0.51355539 0.59394109 0.15084691 0.43296216 0.17446724 0.60133657 0.68289265 0.17353735 0.15567734 0.76262056 0.59359917 0.10486098 0.43278914 0.17348195 0.10120898 0.68313308 0.17501746 0.65467271 0.44603592 0.74026824 0.64637571 0.46312830 0.68712846 0.63635433 0.80337518 0.67538826 0.72096228 0.35510656 0.67949240 0.38775550 0.55304049 0.68068508 0.87661720 0.13243748 0.66797283 0.55803559 0.42746353 0.78496206 0.66652643 0.57518191 0.74585718 0.51683171 position of ions in cartesian coordinates (Angst): 6.50168171 7.77947697 0.68169584 6.50521394 9.75443228 4.81878614 0.75350143 7.77647100 2.09139383 0.75545867 9.70467389 3.44380011 6.56401459 13.71576071 4.72962638 0.79034163 13.60900039 3.32578397 6.49884690 11.61029873 0.71282652 6.47415433 5.80808936 4.79143777 0.75982663 11.60762884 2.08783076 0.72625000 5.78987146 3.40262231 2.59176525 16.67549289 5.66959916 6.50364500 7.79329393 6.11735139 6.50725907 9.71906373 10.17713800 0.75527245 7.80700528 7.52059363 0.76312345 9.78700025 8.80353469 6.50898380 13.59800604 10.29604344 0.75554097 13.68875462 8.93349197 6.51607884 11.75204466 6.08834893 6.47459564 5.78835316 10.21620426 0.76188946 11.76497520 7.49655485 0.72755724 5.81235885 8.83128708 2.66942088 7.77915051 0.68269579 2.67560608 9.74365497 4.81234816 4.58575805 7.78057891 2.09031943 4.59266940 9.70978396 3.44298060 2.70616966 13.66005902 4.69916436 4.64468284 13.64806707 3.35086692 2.68996428 11.60732164 0.72529262 2.64253260 5.80205640 4.79025370 4.60183960 11.63235025 2.11923400 4.55860976 5.79281639 3.40203981 2.66901206 7.78658882 6.11669888 2.67952545 9.71977565 10.18121628 4.58616258 7.79841666 7.51533322 4.59287477 9.77193800 8.80179380 2.68349233 13.59301551 10.30979614 4.58386917 13.67872621 8.91618324 2.68287361 11.72993008 6.09790360 2.64273475 5.78814092 10.21731964 4.60025334 11.75626603 7.49856386 4.55826683 5.80765881 8.83116440 4.61830845 16.71657984 8.03999782 2.70388070 15.00897473 5.64717643 0.85931298 14.92927850 2.29039107 2.55866372 4.50432900 5.86429823 0.64119595 4.48215287 2.34047081 2.77279993 14.91338960 0.50073798 0.94105305 15.16207186 8.20474584 2.55773296 4.48342703 0.44564146 0.64352852 4.52650437 7.74326562 6.53928439 15.04741838 5.70401938 4.71125089 14.93659600 2.27816588 6.38938657 4.51221963 5.86780235 4.47511576 4.48565574 2.33918139 6.60810508 14.92792000 0.47615257 4.54216206 15.07308446 8.04860314 6.39046331 4.48401384 0.44495980 4.47379441 4.51988663 7.74539081 0.09429383 15.03391927 1.63777485 7.14963628 4.42726745 6.51960924 1.39972752 4.39145671 1.68927784 2.00823559 15.03321697 1.15248126 0.32113784 15.84886294 7.85815922 7.14836612 4.39443203 1.09736989 1.40517598 4.43518366 7.09401567 7.24353278 15.73392936 5.68232698 3.93542631 15.04227083 1.63476718 3.31783233 4.41859221 6.51684076 5.23307467 4.39504163 1.68711581 5.84403761 15.03361130 1.13640570 3.31650646 4.39363856 1.09682803 5.23491711 4.43252720 7.09485837 3.41801786 18.74818150 7.00494163 3.54899848 17.40235280 6.89633733 6.15634434 17.10501815 7.81325568 2.72121708 17.20896042 4.20220717 4.23800458 17.23916647 9.50012852 1.01488165 16.91721349 6.04757678 3.27569578 19.88010612 7.22332022 4.40767649 18.88972811 5.60103962 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 2359 Maximum index for augmentation-charges 4212 (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) : 0.2088849E+04 (-0.1160686E+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 = 22702.20435606 -Hartree energ DENC = -36888.49732775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58105224 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02278860 eigenvalues EBANDS = -534.54934164 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.84888040 eV energy without entropy = 2088.82609180 energy(sigma->0) = 2088.84128420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229136E+04 (-0.2137408E+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 = 22702.20435606 -Hartree energ DENC = -36888.49732775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58105224 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00337845 eigenvalues EBANDS = -2763.65942802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.28737302 eV energy without entropy = -140.28399457 energy(sigma->0) = -140.28624687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3250086E+03 (-0.3215014E+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 = 22702.20435606 -Hartree energ DENC = -36888.49732775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58105224 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03135992 eigenvalues EBANDS = -3088.64005614 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.29598262 eV energy without entropy = -465.26462269 energy(sigma->0) = -465.28552931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1219106E+02 (-0.1214660E+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 = 22702.20435606 -Hartree energ DENC = -36888.49732775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58105224 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03172827 eigenvalues EBANDS = -3100.83074436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.48703919 eV energy without entropy = -477.45531091 energy(sigma->0) = -477.47646310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4610582E+00 (-0.4608257E+00) number of electron 326.0000015 magnetization augmentation part 12.2480977 magnetization Broyden mixing: rms(total) = 0.42834E+01 rms(broyden)= 0.42802E+01 rms(prec ) = 0.44808E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -36888.49732775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.58105224 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03177024 eigenvalues EBANDS = -3101.29176055 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.94809734 eV energy without entropy = -477.91632711 energy(sigma->0) = -477.93750727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.3022895E+02 (-0.1463196E+02) number of electron 325.9999928 magnetization augmentation part 8.4416734 magnetization Broyden mixing: rms(total) = 0.36436E+01 rms(broyden)= 0.36408E+01 rms(prec ) = 0.39017E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6186 0.6186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37282.49722745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.24443342 PAW double counting = 19899.87636372 -19231.13854468 entropy T*S EENTRO = -0.00737235 eigenvalues EBANDS = -2697.28303167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.71914875 eV energy without entropy = -447.71177640 energy(sigma->0) = -447.71669130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.5130860E+01 (-0.1476752E+02) number of electron 326.0000039 magnetization augmentation part 9.4546526 magnetization Broyden mixing: rms(total) = 0.20249E+01 rms(broyden)= 0.20213E+01 rms(prec ) = 0.21437E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7944 1.1656 0.4232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37309.76742856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17049302 PAW double counting = 24198.37632291 -23528.25588247 entropy T*S EENTRO = -0.02674953 eigenvalues EBANDS = -2676.43299413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.85000850 eV energy without entropy = -452.82325897 energy(sigma->0) = -452.84109199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6252461E+01 (-0.8768781E+00) number of electron 326.0000036 magnetization augmentation part 9.5129060 magnetization Broyden mixing: rms(total) = 0.12599E+01 rms(broyden)= 0.12597E+01 rms(prec ) = 0.13712E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1777 0.4837 0.9606 2.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37350.57411745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.51979556 PAW double counting = 29340.47790059 -28671.05210595 entropy T*S EENTRO = 0.01187973 eigenvalues EBANDS = -2633.06713035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.59754760 eV energy without entropy = -446.60942733 energy(sigma->0) = -446.60150751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.5301400E+00 (-0.3071243E+01) number of electron 325.9999936 magnetization augmentation part 8.2246613 magnetization Broyden mixing: rms(total) = 0.20254E+01 rms(broyden)= 0.20188E+01 rms(prec ) = 0.22518E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 1.9906 1.0303 0.3676 0.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37371.28613704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.52338718 PAW double counting = 35129.60757411 -34461.29919360 entropy T*S EENTRO = 0.04225845 eigenvalues EBANDS = -2617.80180696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.12768759 eV energy without entropy = -447.16994605 energy(sigma->0) = -447.14177374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2519047E+01 (-0.1822428E+01) number of electron 325.9999992 magnetization augmentation part 9.0019122 magnetization Broyden mixing: rms(total) = 0.88498E+00 rms(broyden)= 0.87801E+00 rms(prec ) = 0.94225E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7943 1.9892 1.0278 0.4313 0.2617 0.2617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37376.46593997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.64244396 PAW double counting = 34890.98237238 -34222.09306398 entropy T*S EENTRO = 0.01478571 eigenvalues EBANDS = -2609.77546871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.60864034 eV energy without entropy = -444.62342605 energy(sigma->0) = -444.61356891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3380865E+00 (-0.6722626E-01) number of electron 325.9999989 magnetization augmentation part 9.0495217 magnetization Broyden mixing: rms(total) = 0.85585E+00 rms(broyden)= 0.85529E+00 rms(prec ) = 0.91057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7469 1.9898 1.0027 0.3634 0.3634 0.3809 0.3809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37376.64809144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.72083088 PAW double counting = 34893.25476915 -34224.36190279 entropy T*S EENTRO = 0.04531425 eigenvalues EBANDS = -2609.36770419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27055387 eV energy without entropy = -444.31586812 energy(sigma->0) = -444.28565862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2410980E+00 (-0.1986296E-01) number of electron 325.9999990 magnetization augmentation part 9.0385639 magnetization Broyden mixing: rms(total) = 0.65050E+00 rms(broyden)= 0.65010E+00 rms(prec ) = 0.70041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7776 1.9782 0.9701 0.6719 0.6719 0.4686 0.3411 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37379.24691664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.94780434 PAW double counting = 34835.84452397 -34166.96801528 entropy T*S EENTRO = -0.01506718 eigenvalues EBANDS = -2606.67801532 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.02945583 eV energy without entropy = -444.01438865 energy(sigma->0) = -444.02443344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.4576865E-01 (-0.4124531E+00) number of electron 325.9999978 magnetization augmentation part 8.8572202 magnetization Broyden mixing: rms(total) = 0.10604E+01 rms(broyden)= 0.10494E+01 rms(prec ) = 0.11212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7001 1.9771 0.9272 0.5608 0.5608 0.5024 0.3918 0.3918 0.2892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.12434147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.36294710 PAW double counting = 34700.32442850 -34031.38464460 entropy T*S EENTRO = -0.04285700 eigenvalues EBANDS = -2603.20544998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98368718 eV energy without entropy = -443.94083018 energy(sigma->0) = -443.96940151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3157359E+00 (-0.3992731E+00) number of electron 325.9999994 magnetization augmentation part 9.0424161 magnetization Broyden mixing: rms(total) = 0.48213E+00 rms(broyden)= 0.46860E+00 rms(prec ) = 0.49798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8177 1.8439 1.8439 0.8573 0.8573 0.4874 0.4874 0.3636 0.3093 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37384.55378548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.41757079 PAW double counting = 34719.42062489 -34050.38062446 entropy T*S EENTRO = -0.05185230 eigenvalues EBANDS = -2601.60611498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66795128 eV energy without entropy = -443.61609898 energy(sigma->0) = -443.65066718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.5420886E+00 (-0.6994870E+00) number of electron 325.9999980 magnetization augmentation part 8.8620746 magnetization Broyden mixing: rms(total) = 0.11292E+01 rms(broyden)= 0.11209E+01 rms(prec ) = 0.11903E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8115 1.6313 1.6313 1.4910 0.6573 0.6573 0.5234 0.5234 0.3343 0.3326 0.3326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37385.35338000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90902008 PAW double counting = 34459.03800703 -33789.70345227 entropy T*S EENTRO = -0.00070768 eigenvalues EBANDS = -2602.18575732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21003989 eV energy without entropy = -444.20933221 energy(sigma->0) = -444.20980400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.3724870E+00 (-0.1539248E+00) number of electron 326.0000005 magnetization augmentation part 9.1807881 magnetization Broyden mixing: rms(total) = 0.68990E+00 rms(broyden)= 0.68811E+00 rms(prec ) = 0.73969E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8152 2.1430 1.0559 1.0559 1.1411 1.1411 0.3245 0.3245 0.4906 0.4906 0.4557 0.3447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37388.15838113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01947035 PAW double counting = 34469.25304244 -33799.81479961 entropy T*S EENTRO = -0.06762333 eigenvalues EBANDS = -2599.15549188 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.83755289 eV energy without entropy = -443.76992956 energy(sigma->0) = -443.81501178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2632296E+00 (-0.2219914E-01) number of electron 325.9999995 magnetization augmentation part 9.1045891 magnetization Broyden mixing: rms(total) = 0.50651E+00 rms(broyden)= 0.50606E+00 rms(prec ) = 0.53648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8287 2.1987 1.3490 1.3490 1.0062 1.0062 0.6223 0.3274 0.3274 0.5029 0.4591 0.4591 0.3370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37384.95115708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89624109 PAW double counting = 34648.10205777 -33978.62358736 entropy T*S EENTRO = -0.07332918 eigenvalues EBANDS = -2602.01077877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.57432328 eV energy without entropy = -443.50099409 energy(sigma->0) = -443.54988021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1019965E+00 (-0.2649107E+00) number of electron 326.0000000 magnetization augmentation part 9.1914981 magnetization Broyden mixing: rms(total) = 0.45098E+00 rms(broyden)= 0.43705E+00 rms(prec ) = 0.46075E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8146 2.4164 1.5560 1.1277 0.8786 0.8786 0.6460 0.6460 0.3261 0.3261 0.4796 0.4796 0.4907 0.3384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37384.44960760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.77109623 PAW double counting = 34791.71702157 -34122.20008283 entropy T*S EENTRO = 0.00954611 eigenvalues EBANDS = -2602.61052352 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.67631977 eV energy without entropy = -443.68586588 energy(sigma->0) = -443.67950181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.2749452E-01 (-0.2231883E-01) number of electron 326.0000008 magnetization augmentation part 9.2795602 magnetization Broyden mixing: rms(total) = 0.23039E+00 rms(broyden)= 0.22940E+00 rms(prec ) = 0.25964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8104 2.4215 1.7054 1.0084 1.0084 1.0390 0.7563 0.7563 0.3256 0.3256 0.4357 0.4357 0.4369 0.3580 0.3332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37385.92228505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89069080 PAW double counting = 34682.73780081 -34013.17496442 entropy T*S EENTRO = -0.06418741 eigenvalues EBANDS = -2601.20211025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.64882525 eV energy without entropy = -443.58463784 energy(sigma->0) = -443.62742945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3830584E-02 (-0.7986745E-02) number of electron 326.0000002 magnetization augmentation part 9.1893644 magnetization Broyden mixing: rms(total) = 0.10052E+00 rms(broyden)= 0.97014E-01 rms(prec ) = 0.10810E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8340 2.5380 1.4305 1.4305 1.0251 1.0251 0.8694 0.8694 0.3254 0.3254 0.5270 0.5270 0.4957 0.3405 0.3901 0.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37386.53853693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99371606 PAW double counting = 34689.26539365 -34019.72523936 entropy T*S EENTRO = -0.08753620 eigenvalues EBANDS = -2600.63902215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.64499467 eV energy without entropy = -443.55745847 energy(sigma->0) = -443.61581594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1059720E-01 (-0.2079540E-02) number of electron 326.0000002 magnetization augmentation part 9.1822864 magnetization Broyden mixing: rms(total) = 0.95351E-01 rms(broyden)= 0.94443E-01 rms(prec ) = 0.10193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8733 2.4798 2.0546 1.2760 1.2760 1.0082 1.0082 0.7234 0.7234 0.6494 0.3255 0.3255 0.4949 0.4949 0.3401 0.3965 0.3965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37386.59099595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02945108 PAW double counting = 34748.31006517 -34078.76814464 entropy T*S EENTRO = -0.06908331 eigenvalues EBANDS = -2600.65311449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.65559186 eV energy without entropy = -443.58650856 energy(sigma->0) = -443.63256410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.9149664E-03 (-0.2589680E-02) number of electron 325.9999999 magnetization augmentation part 9.1419570 magnetization Broyden mixing: rms(total) = 0.55241E-01 rms(broyden)= 0.54729E-01 rms(prec ) = 0.60328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8559 2.2997 2.2997 1.2850 1.2850 1.0051 1.0051 0.7418 0.7418 0.6661 0.3254 0.3254 0.4923 0.4923 0.3990 0.3990 0.4465 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37385.61123545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03115576 PAW double counting = 34728.50725067 -34058.95567675 entropy T*S EENTRO = -0.07293367 eigenvalues EBANDS = -2601.63946773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.65467690 eV energy without entropy = -443.58174323 energy(sigma->0) = -443.63036568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2593443E-02 (-0.2824260E-03) number of electron 325.9999999 magnetization augmentation part 9.1538690 magnetization Broyden mixing: rms(total) = 0.34906E-01 rms(broyden)= 0.34864E-01 rms(prec ) = 0.38041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9030 2.2387 2.2387 1.2835 1.2835 1.2363 1.2363 1.0128 1.0128 0.6760 0.6760 0.3254 0.3254 0.5829 0.4947 0.4947 0.3405 0.3981 0.3981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37385.02809784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99991272 PAW double counting = 34704.23593215 -34034.67251066 entropy T*S EENTRO = -0.07378817 eigenvalues EBANDS = -2602.20494881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.65727034 eV energy without entropy = -443.58348217 energy(sigma->0) = -443.63267429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2909789E-02 (-0.2734055E-03) number of electron 326.0000000 magnetization augmentation part 9.1666473 magnetization Broyden mixing: rms(total) = 0.17452E-01 rms(broyden)= 0.17229E-01 rms(prec ) = 0.19609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9701 2.7911 2.7911 1.8254 1.0314 1.0314 1.1472 1.1472 1.0313 1.0313 0.6408 0.6408 0.3255 0.3255 0.5524 0.4915 0.4915 0.3405 0.3983 0.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37384.28027361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98042493 PAW double counting = 34678.92605303 -34009.34876843 entropy T*S EENTRO = -0.07656986 eigenvalues EBANDS = -2602.94727646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66018013 eV energy without entropy = -443.58361027 energy(sigma->0) = -443.63465684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.3221700E-02 (-0.1133653E-03) number of electron 326.0000000 magnetization augmentation part 9.1673894 magnetization Broyden mixing: rms(total) = 0.21963E-01 rms(broyden)= 0.21933E-01 rms(prec ) = 0.23735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9987 2.9261 2.5180 2.5180 1.0228 1.0228 1.1202 1.1202 1.0473 1.0473 0.9453 0.6725 0.6725 0.3255 0.3255 0.5648 0.4942 0.4942 0.3405 0.3983 0.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.81895146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98147049 PAW double counting = 34673.56127997 -34003.98553526 entropy T*S EENTRO = -0.07546546 eigenvalues EBANDS = -2603.41243037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66340183 eV energy without entropy = -443.58793637 energy(sigma->0) = -443.63824668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1003576E-02 (-0.1499993E-03) number of electron 325.9999999 magnetization augmentation part 9.1571360 magnetization Broyden mixing: rms(total) = 0.96401E-02 rms(broyden)= 0.93125E-02 rms(prec ) = 0.10434E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 3.0874 2.5435 2.5435 1.2264 1.2264 1.0230 1.0230 0.9944 0.9944 0.9671 0.7869 0.6692 0.6692 0.3255 0.3255 0.5643 0.4939 0.4939 0.3405 0.3982 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.68324187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99315018 PAW double counting = 34682.03733167 -34012.47049088 entropy T*S EENTRO = -0.07643583 eigenvalues EBANDS = -2603.55094895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66440541 eV energy without entropy = -443.58796958 energy(sigma->0) = -443.63892680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1025669E-02 (-0.4300727E-04) number of electron 325.9999999 magnetization augmentation part 9.1616399 magnetization Broyden mixing: rms(total) = 0.69308E-02 rms(broyden)= 0.68849E-02 rms(prec ) = 0.75309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 4.1525 2.6073 2.1514 1.4775 1.4775 1.0345 1.0345 1.3189 0.9382 0.9382 1.0308 1.0308 0.6673 0.6673 0.3255 0.3255 0.5631 0.4939 0.4939 0.3405 0.3983 0.3983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.61055891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99280354 PAW double counting = 34684.09139533 -34014.52577220 entropy T*S EENTRO = -0.07733269 eigenvalues EBANDS = -2603.62219641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66543108 eV energy without entropy = -443.58809839 energy(sigma->0) = -443.63965351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) :-0.8230812E-03 (-0.3406281E-04) number of electron 326.0000000 magnetization augmentation part 9.1613165 magnetization Broyden mixing: rms(total) = 0.16078E-01 rms(broyden)= 0.15943E-01 rms(prec ) = 0.16878E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1553 5.5070 2.4587 2.2405 2.2405 1.2600 1.2600 1.0294 1.0294 0.9582 0.9582 1.0305 1.0305 0.8951 0.6664 0.6664 0.3255 0.3255 0.5641 0.4940 0.4940 0.3405 0.3982 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.49807760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99569870 PAW double counting = 34688.98323633 -34019.42127966 entropy T*S EENTRO = -0.07535319 eigenvalues EBANDS = -2603.73670899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66625416 eV energy without entropy = -443.59090096 energy(sigma->0) = -443.64113643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1720 total energy-change (2. order) :-0.8584271E-04 (-0.3487302E-04) number of electron 325.9999999 magnetization augmentation part 9.1569772 magnetization Broyden mixing: rms(total) = 0.11775E-01 rms(broyden)= 0.11403E-01 rms(prec ) = 0.12127E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1404 5.5375 2.5156 2.2417 2.2417 1.2741 1.2741 1.0291 1.0291 0.9561 0.9561 1.0542 1.0542 0.9214 0.3255 0.3255 0.6680 0.6680 0.3982 0.3982 0.3405 0.4940 0.4940 0.6089 0.5638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.38625017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99805095 PAW double counting = 34685.02609642 -34015.46435416 entropy T*S EENTRO = -0.07809809 eigenvalues EBANDS = -2603.84801523 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66634000 eV energy without entropy = -443.58824191 energy(sigma->0) = -443.64030730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1400037E-03 (-0.7385818E-05) number of electron 325.9999999 magnetization augmentation part 9.1585277 magnetization Broyden mixing: rms(total) = 0.11047E-01 rms(broyden)= 0.11032E-01 rms(prec ) = 0.11669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1940 5.9504 2.5271 2.5271 2.4836 1.3715 1.3715 1.0307 1.0307 1.0793 1.0793 1.0603 0.9501 0.9501 0.8800 0.8800 0.3255 0.3255 0.6695 0.6695 0.5638 0.4940 0.4940 0.3405 0.3982 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.37087995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99714950 PAW double counting = 34683.05738325 -34013.49495036 entropy T*S EENTRO = -0.07826468 eigenvalues EBANDS = -2603.86314804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66648000 eV energy without entropy = -443.58821532 energy(sigma->0) = -443.64039178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.5963621E-04 (-0.1380174E-04) number of electron 325.9999999 magnetization augmentation part 9.1606823 magnetization Broyden mixing: rms(total) = 0.57902E-02 rms(broyden)= 0.54645E-02 rms(prec ) = 0.57910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 6.8402 2.9322 2.3751 2.2531 2.2531 1.2914 1.2914 1.0306 1.0306 0.9716 0.9716 1.0884 0.9576 0.9576 0.7808 0.7808 0.3255 0.3255 0.6685 0.6685 0.5637 0.4940 0.4940 0.3405 0.3982 0.3982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.33230700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99548264 PAW double counting = 34684.43204106 -34014.86955946 entropy T*S EENTRO = -0.07669586 eigenvalues EBANDS = -2603.90173129 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66653964 eV energy without entropy = -443.58984378 energy(sigma->0) = -443.64097435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.1549079E-03 (-0.2147666E-05) number of electron 325.9999999 magnetization augmentation part 9.1601027 magnetization Broyden mixing: rms(total) = 0.37148E-02 rms(broyden)= 0.37115E-02 rms(prec ) = 0.39284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 6.8565 2.9719 2.4350 2.2597 2.2597 1.3118 1.3118 1.0308 1.0308 1.1103 0.9669 0.9669 0.9315 0.9315 0.7604 0.7604 0.3255 0.3255 0.6687 0.6687 0.7011 0.3982 0.3982 0.5639 0.4940 0.4940 0.3405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.27623690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99430018 PAW double counting = 34684.45960122 -34014.89687177 entropy T*S EENTRO = -0.07681366 eigenvalues EBANDS = -2603.95690387 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.66669455 eV energy without entropy = -443.58988088 energy(sigma->0) = -443.64108999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.7877814E-05 (-0.5786234E-06) number of electron 325.9999999 magnetization augmentation part 9.1601027 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22702.20435606 -Hartree energ DENC = -37383.27097474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99453514 PAW double counting = 34684.60324574 -34015.04035455 entropy T*S EENTRO = -0.07710951 eigenvalues EBANDS = -2603.96227477 atomic energy EATOM = 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0.121E+02 -.173E+02 -.434E+02 -.104E-02 -.443E-02 -.584E-02 0.193E+03 -.737E+03 0.314E+02 -.230E+03 0.749E+03 -.212E+02 0.377E+02 -.112E+02 -.104E+02 0.405E-02 -.231E-02 0.179E-02 0.886E+02 -.860E+03 -.129E+03 -.911E+02 0.887E+03 0.133E+03 0.231E+01 -.290E+02 -.355E+01 0.241E-02 -.103E-01 -.279E-02 -.177E+03 -.812E+03 0.244E+03 0.180E+03 0.818E+03 -.248E+03 -.291E+01 -.611E+01 0.300E+01 0.232E-02 -.169E-01 -.159E-02 ----------------------------------------------------------------------------------------------- -.817E+02 0.386E+02 0.202E+02 0.568E-13 0.682E-12 -.142E-12 0.817E+02 -.386E+02 -.201E+02 0.959E-02 -.230E-01 -.129E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50168 7.77948 0.68170 -0.002203 0.000923 0.003935 6.50521 9.75443 4.81879 -0.008471 -0.000157 -0.013239 0.75350 7.77647 2.09139 -0.000653 -0.003449 -0.006155 0.75546 9.70467 3.44380 -0.003609 -0.003860 0.012246 6.56401 13.71576 4.72963 -0.042680 -0.089827 -0.022612 0.79034 13.60900 3.32578 0.012182 -0.057903 0.064192 6.49885 11.61030 0.71283 0.013930 -0.028106 0.001571 6.47415 5.80809 4.79144 0.004717 0.002297 0.001580 0.75983 11.60763 2.08783 0.001318 0.006797 -0.003250 0.72625 5.78987 3.40262 0.003022 -0.000882 -0.000462 2.59177 16.67549 5.66960 -0.188515 -0.435434 1.399523 6.50364 7.79329 6.11735 0.002742 -0.003715 0.006716 6.50726 9.71906 10.17714 -0.000022 -0.003993 -0.011509 0.75527 7.80701 7.52059 0.003007 -0.014495 -0.003488 0.76312 9.78700 8.80353 -0.005469 -0.031364 0.028379 6.50898 13.59801 10.29604 -0.015160 -0.015108 -0.095771 0.75554 13.68875 8.93349 0.075884 0.509170 -0.268881 6.51608 11.75204 6.08835 -0.011592 0.007842 -0.018453 6.47460 5.78835 10.21620 0.004881 0.001400 -0.003021 0.76189 11.76498 7.49655 -0.010060 0.101555 0.074748 0.72756 5.81236 8.83129 0.004809 -0.004499 -0.001665 2.66942 7.77915 0.68270 0.001738 -0.003350 -0.000224 2.67561 9.74365 4.81235 0.001543 0.019689 -0.006921 4.58576 7.78058 2.09032 0.001371 0.000151 -0.000577 4.59267 9.70978 3.44298 0.001983 -0.024031 0.022180 2.70617 13.66006 4.69916 0.056721 0.073324 0.021348 4.64468 13.64807 3.35087 -0.010092 -0.085797 0.033753 2.68996 11.60732 0.72529 -0.003685 0.002809 -0.008753 2.64253 5.80206 4.79025 0.005313 0.002392 0.002011 4.60184 11.63235 2.11923 0.009579 -0.041478 -0.038456 4.55861 5.79282 3.40204 0.003147 0.003380 -0.000814 2.66901 7.78659 6.11670 0.003215 -0.004442 0.001413 2.67953 9.71978 10.18122 -0.003904 0.002618 -0.000338 4.58616 7.79842 7.51533 0.001829 -0.003899 -0.003837 4.59287 9.77194 8.80179 0.000929 0.008052 0.008485 2.68349 13.59302 10.30980 -0.085357 -0.047195 -0.075406 4.58387 13.67873 8.91618 -0.053161 -0.072877 0.039145 2.68287 11.72993 6.09790 -0.013093 0.063310 -0.021508 2.64273 5.78814 10.21732 0.003364 0.000694 -0.001958 4.60025 11.75627 7.49856 0.002155 0.025947 0.039412 4.55827 5.80766 8.83116 0.005594 -0.001941 -0.003080 4.61831 16.71658 8.04000 -0.246679 0.171776 -0.251141 2.70388 15.00897 5.64718 0.096062 0.770764 -0.071081 0.85931 14.92928 2.29039 -0.028775 0.072692 -0.062438 2.55866 4.50433 5.86430 -0.006474 -0.001514 -0.005215 0.64120 4.48215 2.34047 -0.009352 -0.002970 0.003922 2.77280 14.91339 0.50074 0.013036 0.048106 0.087981 0.94105 15.16207 8.20475 -0.070777 0.074981 -0.056632 2.55773 4.48343 0.44564 -0.007337 -0.003438 -0.005059 0.64353 4.52650 7.74327 -0.006913 -0.006877 0.001175 6.53928 15.04742 5.70402 0.074047 0.123674 0.037675 4.71125 14.93660 2.27817 -0.049004 0.068937 -0.038750 6.38939 4.51222 5.86780 -0.007574 -0.000410 -0.006584 4.47512 4.48566 2.33918 -0.008603 -0.001019 0.005810 6.60811 14.92792 0.47615 -0.090079 0.064221 0.143864 4.54216 15.07308 8.04860 0.054549 0.221008 -0.009357 6.39046 4.48401 0.44496 -0.008207 -0.000703 -0.005773 4.47379 4.51989 7.74539 -0.006959 -0.004620 0.003793 0.09429 15.03392 1.63777 0.017916 -0.007123 0.013245 7.14964 4.42727 6.51961 0.009712 -0.003294 0.003640 1.39973 4.39146 1.68928 0.009678 -0.003980 -0.006929 2.00824 15.03322 1.15248 0.031562 -0.005723 -0.040551 0.32114 15.84886 7.85816 0.128570 -0.626438 0.395074 7.14837 4.39443 1.09737 0.009440 -0.005101 0.003194 1.40518 4.43518 7.09402 0.007742 -0.005930 -0.005701 7.24353 15.73393 5.68233 -0.115459 -0.044836 -0.084812 3.93543 15.04227 1.63477 0.029780 -0.012545 0.052302 3.31783 4.41859 6.51684 0.011436 -0.002921 0.003658 5.23307 4.39504 1.68712 0.009598 -0.003001 -0.005121 5.84404 15.03361 1.13641 0.063988 0.026098 -0.053674 3.31651 4.39364 1.09683 0.007597 -0.003482 0.004254 5.23492 4.43253 7.09486 0.009419 -0.006647 -0.005734 3.41802 18.74818 7.00494 -0.455976 1.712444 0.640611 3.54900 17.40235 6.89634 -0.121550 -0.557546 -0.529464 6.15634 17.10502 7.81326 -0.001039 -0.039877 0.022789 2.72122 17.20896 4.20221 0.132200 0.111270 -0.658704 4.23800 17.23917 9.50013 0.091968 -0.077707 -0.034554 1.01488 16.91721 6.04758 0.260255 0.000832 -0.237320 3.27570 19.88011 7.22332 -0.226872 -1.277821 0.278028 4.40768 18.88973 5.60104 0.631827 -0.615828 -0.676680 ----------------------------------------------------------------------------------- total drift: 0.011640 0.011006 0.057549 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.6667024254 eV energy without entropy= -443.5895929197 energy(sigma->0) = -443.64099926 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.704 0.924 0.166 1.795 6 0.710 0.929 0.153 1.792 7 0.726 0.940 0.060 1.726 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.917 0.149 1.772 11 0.623 0.927 0.460 2.011 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.922 0.060 1.706 16 0.711 0.928 0.154 1.793 17 0.704 0.910 0.166 1.780 18 0.726 0.920 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.711 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.705 0.917 0.168 1.790 27 0.710 0.923 0.153 1.786 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.711 0.925 0.154 1.790 37 0.704 0.916 0.169 1.789 38 0.725 0.921 0.056 1.702 39 0.706 0.917 0.149 1.773 40 0.725 0.918 0.055 1.698 41 0.706 0.915 0.149 1.771 42 0.625 0.943 0.477 2.045 43 1.238 2.956 0.005 4.199 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.189 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.237 2.948 0.008 4.193 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.943 0.010 4.197 52 1.247 2.937 0.009 4.192 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.237 2.968 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.136 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 0.136 0.006 0.000 0.142 63 0.142 0.005 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.151 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 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.105 0.005 0.000 0.109 74 0.996 2.100 0.007 3.103 75 1.473 3.752 0.005 5.230 76 1.476 3.755 0.006 5.237 77 1.475 3.747 0.006 5.228 78 1.472 3.751 0.005 5.227 79 1.481 3.666 0.003 5.150 80 1.498 3.579 0.001 5.078 -------------------------------------------------- tot 61.78 110.28 4.99 177.06 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 824.010 User time (sec): 821.678 System time (sec): 2.332 Elapsed time (sec): 824.264 Maximum memory used (kb): 1603208. Average memory used (kb): N/A Minor page faults: 192287 Major page faults: 0 Voluntary context switches: 10094