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 22:30:37 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.858 0.541 0.438- 51 1.65 6 2.36 18 2.37 27 2.37 6 0.105 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.38 7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.345 0.662 0.517- 76 1.61 43 1.67 78 1.67 74 1.74 80 1.86 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 1 2.36 15 2.36 35 2.36 14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.812- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.104 0.543 0.827- 48 1.65 36 2.34 16 2.35 20 2.40 18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38 20 0.100 0.467 0.694- 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 2.37 14 2.39 22 0.349 0.307 0.063- 33 2.36 3 2.38 39 2.38 24 2.38 23 0.349 0.386 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.319- 30 2.34 2 2.36 23 2.36 24 2.36 26 0.358 0.542 0.434- 43 1.63 27 2.37 6 2.38 38 2.40 27 0.609 0.538 0.307- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.352 0.458 0.068- 36 2.34 33 2.34 30 2.36 9 2.36 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.604 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.352 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35 37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.40 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39 42 0.596 0.660 0.745- 77 1.59 75 1.60 56 1.64 74 1.71 43 0.368 0.596 0.514- 26 1.63 11 1.67 44 0.111 0.590 0.211- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.365 0.589 0.048- 62 1.01 36 1.68 48 0.143 0.601 0.765- 63 0.97 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.592 0.533- 66 0.98 5 1.65 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.597 0.595 0.745- 42 1.64 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.054 0.620 0.720- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.937 0.623 0.516- 51 0.98 67 0.514 0.594 0.153- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.432 0.755 0.660- 79 0.97 74 0.444 0.687 0.649- 42 1.71 11 1.74 75 0.791 0.679 0.715- 42 1.60 76 0.302 0.681 0.379- 11 1.61 77 0.546 0.680 0.879- 42 1.59 78 0.138 0.667 0.565- 11 1.67 79 0.430 0.794 0.665- 73 0.97 80 0.570 0.686 0.489- 11 1.86 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) 0.849225800 0.307549860 0.063074930 0.849659980 0.385242260 0.444873910 0.099294790 0.307402010 0.193123270 0.099606580 0.383588900 0.318311080 0.857859140 0.540810680 0.438109210 0.104521630 0.538182140 0.307468910 0.852011800 0.458994150 0.064868800 0.845395390 0.229659400 0.442245580 0.100561780 0.458930250 0.194227840 0.095290170 0.228924270 0.313973870 0.344995250 0.661718550 0.517102970 0.849455310 0.307909700 0.564877060 0.850440300 0.384130620 0.938912700 0.099661370 0.309053950 0.694129390 0.100211560 0.387595210 0.811645740 0.850421610 0.537892840 0.948899430 0.104483950 0.542576060 0.827168410 0.850996820 0.463891760 0.562918170 0.845436550 0.228901320 0.942659090 0.100073470 0.466795370 0.693579320 0.095669400 0.230066320 0.814788470 0.349033590 0.307437470 0.062953090 0.349285650 0.386395140 0.445101530 0.598893260 0.307730230 0.193204580 0.599546100 0.383973790 0.318505100 0.357719030 0.541837550 0.433756600 0.609463910 0.538443000 0.307434090 0.351756700 0.458134840 0.068078930 0.345294330 0.229848440 0.442076580 0.603539130 0.459130550 0.193608560 0.595347860 0.229168910 0.313989360 0.348925910 0.308495480 0.563999940 0.349527480 0.384051480 0.939552350 0.598788960 0.308253770 0.693525070 0.599565170 0.386231160 0.812399620 0.351517200 0.536231360 0.953365320 0.598218910 0.539684820 0.824370350 0.349378300 0.465141360 0.563072420 0.345505330 0.228852970 0.942796910 0.599835370 0.464504240 0.692175330 0.595327620 0.229568530 0.814637780 0.596125930 0.659980480 0.744603670 0.367840190 0.596266820 0.514317400 0.110705200 0.589834980 0.210785660 0.334585280 0.178426330 0.540825010 0.084288860 0.177190850 0.216097600 0.365074200 0.588656610 0.047759460 0.142930960 0.600983770 0.765445210 0.334330760 0.177265790 0.041017840 0.084553850 0.179251900 0.714346740 0.863153350 0.591828740 0.533333780 0.615083730 0.590732370 0.212456430 0.834343280 0.178247590 0.541011670 0.584549720 0.177488130 0.215942410 0.860585260 0.590009830 0.044605320 0.596998130 0.595287890 0.745312090 0.834450130 0.177281910 0.040836870 0.584571840 0.178616470 0.714615760 0.010925870 0.593118770 0.150197660 0.933455840 0.175103960 0.601321620 0.183149240 0.173716180 0.155802730 0.263542600 0.594078690 0.105671790 0.053890620 0.620010040 0.719910570 0.933366530 0.173814090 0.101082710 0.183940950 0.175659260 0.654378090 0.936782220 0.622588380 0.515986510 0.513529360 0.594118790 0.152986070 0.433746400 0.174853660 0.600928450 0.683453400 0.174031550 0.155662730 0.760914430 0.594379360 0.105041700 0.433277120 0.173877190 0.101267190 0.683806980 0.175263550 0.654425610 0.432219320 0.755231910 0.660479180 0.443529620 0.687498070 0.648864250 0.790759430 0.678869700 0.715044940 0.301696270 0.680727240 0.378647070 0.545591970 0.680497860 0.879005140 0.138438460 0.667024800 0.564690240 0.429750320 0.793549000 0.664627280 0.570362600 0.686141060 0.489355180 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) 0.84922580 0.30754986 0.06307493 0.84965998 0.38524226 0.44487391 0.09929479 0.30740201 0.19312327 0.09960658 0.38358890 0.31831108 0.85785914 0.54081068 0.43810921 0.10452163 0.53818214 0.30746891 0.85201180 0.45899415 0.06486880 0.84539539 0.22965940 0.44224558 0.10056178 0.45893025 0.19422784 0.09529017 0.22892427 0.31397387 0.34499525 0.66171855 0.51710297 0.84945531 0.30790970 0.56487706 0.85044030 0.38413062 0.93891270 0.09966137 0.30905395 0.69412939 0.10021156 0.38759521 0.81164574 0.85042161 0.53789284 0.94889943 0.10448395 0.54257606 0.82716841 0.85099682 0.46389176 0.56291817 0.84543655 0.22890132 0.94265909 0.10007347 0.46679537 0.69357932 0.09566940 0.23006632 0.81478847 0.34903359 0.30743747 0.06295309 0.34928565 0.38639514 0.44510153 0.59889326 0.30773023 0.19320458 0.59954610 0.38397379 0.31850510 0.35771903 0.54183755 0.43375660 0.60946391 0.53844300 0.30743409 0.35175670 0.45813484 0.06807893 0.34529433 0.22984844 0.44207658 0.60353913 0.45913055 0.19360856 0.59534786 0.22916891 0.31398936 0.34892591 0.30849548 0.56399994 0.34952748 0.38405148 0.93955235 0.59878896 0.30825377 0.69352507 0.59956517 0.38623116 0.81239962 0.35151720 0.53623136 0.95336532 0.59821891 0.53968482 0.82437035 0.34937830 0.46514136 0.56307242 0.34550533 0.22885297 0.94279691 0.59983537 0.46450424 0.69217533 0.59532762 0.22956853 0.81463778 0.59612593 0.65998048 0.74460367 0.36784019 0.59626682 0.51431740 0.11070520 0.58983498 0.21078566 0.33458528 0.17842633 0.54082501 0.08428886 0.17719085 0.21609760 0.36507420 0.58865661 0.04775946 0.14293096 0.60098377 0.76544521 0.33433076 0.17726579 0.04101784 0.08455385 0.17925190 0.71434674 0.86315335 0.59182874 0.53333378 0.61508373 0.59073237 0.21245643 0.83434328 0.17824759 0.54101167 0.58454972 0.17748813 0.21594241 0.86058526 0.59000983 0.04460532 0.59699813 0.59528789 0.74531209 0.83445013 0.17728191 0.04083687 0.58457184 0.17861647 0.71461576 0.01092587 0.59311877 0.15019766 0.93345584 0.17510396 0.60132162 0.18314924 0.17371618 0.15580273 0.26354260 0.59407869 0.10567179 0.05389062 0.62001004 0.71991057 0.93336653 0.17381409 0.10108271 0.18394095 0.17565926 0.65437809 0.93678222 0.62258838 0.51598651 0.51352936 0.59411879 0.15298607 0.43374640 0.17485366 0.60092845 0.68345340 0.17403155 0.15566273 0.76091443 0.59437936 0.10504170 0.43327712 0.17387719 0.10126719 0.68380698 0.17526355 0.65442561 0.43221932 0.75523191 0.66047918 0.44352962 0.68749807 0.64886425 0.79075943 0.67886970 0.71504494 0.30169627 0.68072724 0.37864707 0.54559197 0.68049786 0.87900514 0.13843846 0.66702480 0.56469024 0.42975032 0.79354900 0.66462728 0.57036260 0.68614106 0.48935518 position of ions in cartesian coordinates (Angst): 6.50770223 7.78906926 0.68355942 6.51102939 9.75672253 4.82121423 0.76090591 7.78532479 2.09292709 0.76329518 9.71484920 3.44961993 6.57386038 13.69667944 4.74790342 0.80095970 13.63010851 3.33212052 6.52905162 11.62457764 0.70300005 6.47834941 5.81639990 4.79273033 0.77061498 11.62295930 2.10489760 0.73021810 5.79778185 3.40261646 2.64373310 16.75881634 5.60397933 6.50946099 7.79818264 6.12171957 6.51700906 9.72856891 10.17524105 0.76371504 7.82716215 7.52246067 0.76793121 9.81631381 8.79601591 6.51686584 13.62278164 10.28346984 0.80067096 13.74138981 8.96423912 6.52127373 11.74861549 6.10049057 6.47866483 5.79720061 10.21584165 0.76687301 11.82215290 7.51649942 0.73312418 5.82670563 8.83007449 2.67467930 7.78622285 0.68223900 2.67661086 9.78592059 4.82368101 4.58937894 7.79363735 2.09380827 4.59438172 9.72459700 3.45172258 2.74123670 13.72268616 4.70073305 4.67038289 13.63671511 3.33174317 2.69554677 11.60281458 0.73778906 2.64602498 5.82118756 4.79089884 4.62498071 11.62803214 2.09818630 4.56221019 5.80397765 3.40278433 2.67385414 7.81301823 6.11221399 2.67846403 9.72656459 10.18217310 4.58857968 7.80689663 7.51591150 4.59452785 9.78176760 8.80418591 2.69371146 13.58070267 10.33186785 4.58421133 13.66816569 8.93391582 2.67732085 11.78026311 6.10216221 2.64764189 5.79597609 10.21733524 4.59659842 11.76412728 7.50128402 4.56205508 5.81409850 8.82844143 4.56817261 16.71479763 8.06946357 2.81879616 15.10117274 5.57379139 0.84834502 14.93827867 2.28433900 2.56396046 4.51886092 5.86106125 0.64591396 4.48757091 2.34190588 2.79760010 14.90843504 0.51758169 1.09529424 15.22063516 8.29532876 2.56201005 4.48946885 0.44452100 0.64794461 4.53976947 7.74156135 6.61443044 14.98877303 5.77987684 4.71344813 14.96100615 2.30244557 6.39365599 4.51433411 5.86308413 4.47946296 4.49509988 2.34022404 6.59475091 14.94270696 0.48339945 4.57485637 15.07638016 8.07714090 6.39447479 4.48987711 0.44255978 4.47963247 4.52367644 7.74447679 0.08372603 15.02144459 1.62773109 7.15316545 4.43471791 6.51667874 1.40349094 4.39957072 1.68847469 2.01955330 15.04575572 1.14519266 0.41296921 15.70249828 7.80185802 7.15248106 4.40205041 1.09545961 1.40955789 4.44878155 7.09166550 7.17865583 15.76779783 5.59187997 3.93522684 15.04677130 1.65794982 3.32384204 4.42837876 6.51241785 5.23737175 4.40755784 1.68695748 5.83096337 15.05337055 1.13836421 3.32024590 4.40364849 1.09745887 5.24008127 4.43875972 7.09218049 3.31213987 19.12715440 7.15778460 3.39881183 17.41171362 7.03191058 6.05966859 17.19318980 7.74912793 2.31192869 17.24023423 4.10349675 4.18092583 17.23442490 9.52600724 1.06086776 16.89320349 6.11969495 3.29321968 20.09758068 7.20273864 4.37074564 17.37734571 5.30326932 -------------------------------------------------------------------------------------------------------- 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 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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 2354 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2101081E+04 (-0.1160240E+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 = 23571.83873159 -Hartree energ DENC = -37748.96615644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00946754 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01648091 eigenvalues EBANDS = -531.90477769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2101.08109880 eV energy without entropy = 2101.06461789 energy(sigma->0) = 2101.07560516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2240737E+04 (-0.2151883E+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 = 23571.83873159 -Hartree energ DENC = -37748.96615644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00946754 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02194966 eigenvalues EBANDS = -2772.60356370 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.65611778 eV energy without entropy = -139.63416812 energy(sigma->0) = -139.64880123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3253201E+03 (-0.3208758E+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 = 23571.83873159 -Hartree energ DENC = -37748.96615644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00946754 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02681206 eigenvalues EBANDS = -3097.91883075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.97624724 eV energy without entropy = -464.94943518 energy(sigma->0) = -464.96730988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1280214E+02 (-0.1275513E+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 = 23571.83873159 -Hartree energ DENC = -37748.96615644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00946754 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02607635 eigenvalues EBANDS = -3110.72170626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.77838703 eV energy without entropy = -477.75231068 energy(sigma->0) = -477.76969492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4749419E+00 (-0.4747057E+00) number of electron 326.0000111 magnetization augmentation part 12.2228750 magnetization Broyden mixing: rms(total) = 0.42815E+01 rms(broyden)= 0.42781E+01 rms(prec ) = 0.44759E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -37748.96615644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.00946754 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02612778 eigenvalues EBANDS = -3111.19659671 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.25332891 eV energy without entropy = -478.22720114 energy(sigma->0) = -478.24461965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2977278E+02 (-0.1473195E+02) number of electron 326.0000114 magnetization augmentation part 9.3785452 magnetization Broyden mixing: rms(total) = 0.27050E+01 rms(broyden)= 0.27027E+01 rms(prec ) = 0.27584E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 0.9024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38157.98503453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.45094927 PAW double counting = 19889.25974658 -19220.35064141 entropy T*S EENTRO = 0.04745044 eigenvalues EBANDS = -2692.62362911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.48055296 eV energy without entropy = -448.52800340 energy(sigma->0) = -448.49636978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.2476346E+01 (-0.2461868E+01) number of electron 326.0000116 magnetization augmentation part 8.9912199 magnetization Broyden mixing: rms(total) = 0.12377E+01 rms(broyden)= 0.12369E+01 rms(prec ) = 0.12725E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 0.9707 1.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38202.45674264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31679368 PAW double counting = 26814.79514032 -26145.78045754 entropy T*S EENTRO = -0.07414365 eigenvalues EBANDS = -2649.52540316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00420719 eV energy without entropy = -445.93006354 energy(sigma->0) = -445.97949264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.5156473E+00 (-0.1146108E+01) number of electron 326.0000115 magnetization augmentation part 9.0196588 magnetization Broyden mixing: rms(total) = 0.81563E+00 rms(broyden)= 0.81399E+00 rms(prec ) = 0.87331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0745 1.3937 1.2238 0.6061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38208.95223760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.61268932 PAW double counting = 30880.69209227 -30211.19046875 entropy T*S EENTRO = 0.00348753 eigenvalues EBANDS = -2646.40602302 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.51985446 eV energy without entropy = -446.52334199 energy(sigma->0) = -446.52101697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) : 0.7411025E+00 (-0.6775068E+00) number of electron 326.0000116 magnetization augmentation part 9.4965568 magnetization Broyden mixing: rms(total) = 0.76861E+00 rms(broyden)= 0.76335E+00 rms(prec ) = 0.88125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1363 2.2714 0.9435 0.9435 0.3870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38227.94162497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.12322110 PAW double counting = 32775.04301320 -32105.38025368 entropy T*S EENTRO = -0.01358738 eigenvalues EBANDS = -2628.33012599 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.77875191 eV energy without entropy = -445.76516454 energy(sigma->0) = -445.77422279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) :-0.3097594E+00 (-0.7550678E+00) number of electron 326.0000111 magnetization augmentation part 9.0694664 magnetization Broyden mixing: rms(total) = 0.51116E+00 rms(broyden)= 0.50336E+00 rms(prec ) = 0.56905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 2.3474 1.0001 1.0001 0.7085 0.3055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38261.80421986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20751007 PAW double counting = 34899.73348062 -34230.37642813 entropy T*S EENTRO = 0.00366411 eigenvalues EBANDS = -2597.57312393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.08851131 eV energy without entropy = -446.09217543 energy(sigma->0) = -446.08973269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.3848579E+00 (-0.4357621E-01) number of electron 326.0000112 magnetization augmentation part 9.0275600 magnetization Broyden mixing: rms(total) = 0.45673E+00 rms(broyden)= 0.45648E+00 rms(prec ) = 0.52339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0635 2.3654 1.1696 1.0443 0.7234 0.7234 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38267.22522251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58280868 PAW double counting = 35034.34475556 -34364.90685154 entropy T*S EENTRO = 0.01961294 eigenvalues EBANDS = -2592.23936236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70365343 eV energy without entropy = -445.72326637 energy(sigma->0) = -445.71019108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.2782920E+00 (-0.1664336E+00) number of electron 326.0000114 magnetization augmentation part 9.1941541 magnetization Broyden mixing: rms(total) = 0.10365E+00 rms(broyden)= 0.97069E-01 rms(prec ) = 0.10884E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0156 2.3860 1.4155 0.8549 0.8549 0.6199 0.6199 0.3579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38268.23929791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53851046 PAW double counting = 34854.17511571 -34184.58711641 entropy T*S EENTRO = -0.05678095 eigenvalues EBANDS = -2590.97639816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42536146 eV energy without entropy = -445.36858051 energy(sigma->0) = -445.40643448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2459378E-01 (-0.1068892E-01) number of electron 326.0000114 magnetization augmentation part 9.1706107 magnetization Broyden mixing: rms(total) = 0.80826E-01 rms(broyden)= 0.80716E-01 rms(prec ) = 0.89189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 2.3845 1.5471 0.8586 0.8586 0.5285 0.3637 0.5030 0.5030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38267.98420127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59182180 PAW double counting = 34827.06949477 -34157.48429220 entropy T*S EENTRO = -0.03490722 eigenvalues EBANDS = -2591.32847691 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44995524 eV energy without entropy = -445.41504801 energy(sigma->0) = -445.43831950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.9754695E-02 (-0.2075178E-02) number of electron 326.0000115 magnetization augmentation part 9.2314965 magnetization Broyden mixing: rms(total) = 0.15225E+00 rms(broyden)= 0.15134E+00 rms(prec ) = 0.16996E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 2.3162 2.3162 0.9283 0.9283 0.9384 0.9384 0.6121 0.3789 0.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38268.78448052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.60775679 PAW double counting = 34788.64654144 -34119.04387654 entropy T*S EENTRO = -0.06434603 eigenvalues EBANDS = -2590.54191088 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45970993 eV energy without entropy = -445.39536391 energy(sigma->0) = -445.43826126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.8377916E-02 (-0.1848363E-02) number of electron 326.0000114 magnetization augmentation part 9.2041728 magnetization Broyden mixing: rms(total) = 0.66325E-01 rms(broyden)= 0.66234E-01 rms(prec ) = 0.74988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1291 2.8570 2.4647 0.8305 0.8305 0.9972 0.9972 0.8640 0.7277 0.3610 0.3610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.06200818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.71567622 PAW double counting = 34721.97384892 -34052.38065944 entropy T*S EENTRO = -0.05526120 eigenvalues EBANDS = -2589.36353413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45133202 eV energy without entropy = -445.39607081 energy(sigma->0) = -445.43291162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1683348E-01 (-0.4285274E-02) number of electron 326.0000113 magnetization augmentation part 9.1470059 magnetization Broyden mixing: rms(total) = 0.13510E+00 rms(broyden)= 0.13410E+00 rms(prec ) = 0.15197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 2.8613 2.5420 0.9932 0.9932 0.7946 0.7946 0.7733 0.7733 0.5631 0.3738 0.3738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38271.11202889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85415802 PAW double counting = 34695.88157283 -34026.29834895 entropy T*S EENTRO = -0.02204708 eigenvalues EBANDS = -2588.49207722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46816550 eV energy without entropy = -445.44611841 energy(sigma->0) = -445.46081647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.1418358E-01 (-0.9874430E-03) number of electron 326.0000114 magnetization augmentation part 9.1746967 magnetization Broyden mixing: rms(total) = 0.54807E-01 rms(broyden)= 0.54653E-01 rms(prec ) = 0.60326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0501 2.8137 2.5407 0.7969 0.7969 0.9818 0.9818 0.7170 0.7170 0.8048 0.7150 0.3675 0.3675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.73186404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81263169 PAW double counting = 34662.61201494 -33993.01016743 entropy T*S EENTRO = -0.03786224 eigenvalues EBANDS = -2588.81934063 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45398192 eV energy without entropy = -445.41611968 energy(sigma->0) = -445.44136117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1445323E-03 (-0.5044191E-03) number of electron 326.0000114 magnetization augmentation part 9.1843874 magnetization Broyden mixing: rms(total) = 0.31393E-01 rms(broyden)= 0.31319E-01 rms(prec ) = 0.34957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0361 2.8553 2.5253 0.8254 0.8254 0.9927 0.9927 0.7898 0.7898 0.7666 0.7666 0.6018 0.3692 0.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.65691686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80235090 PAW double counting = 34653.53085829 -33983.92281366 entropy T*S EENTRO = -0.04113729 eigenvalues EBANDS = -2588.88707364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45412645 eV energy without entropy = -445.41298916 energy(sigma->0) = -445.44041402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.4525407E-03 (-0.4789795E-04) number of electron 326.0000114 magnetization augmentation part 9.1866310 magnetization Broyden mixing: rms(total) = 0.19603E-01 rms(broyden)= 0.19547E-01 rms(prec ) = 0.21592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1189 2.8457 2.4607 1.5972 1.0671 1.0671 0.8983 0.8983 0.9718 0.9718 0.7811 0.7811 0.5871 0.3688 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.86173331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80948495 PAW double counting = 34654.21798363 -33984.61329688 entropy T*S EENTRO = -0.04353440 eigenvalues EBANDS = -2588.68408878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45457899 eV energy without entropy = -445.41104459 energy(sigma->0) = -445.44006753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.2450680E-02 (-0.9555765E-04) number of electron 326.0000114 magnetization augmentation part 9.1933865 magnetization Broyden mixing: rms(total) = 0.53508E-02 rms(broyden)= 0.51656E-02 rms(prec ) = 0.65989E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1510 2.7666 2.7666 2.3521 0.9665 0.9665 1.0343 1.0343 0.8751 0.8751 0.8030 0.8030 0.6905 0.5936 0.3688 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.84956964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80396212 PAW double counting = 34644.56158593 -33974.95183789 entropy T*S EENTRO = -0.04601611 eigenvalues EBANDS = -2588.69575988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45702967 eV energy without entropy = -445.41101356 energy(sigma->0) = -445.44169097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1894096E-02 (-0.9949819E-04) number of electron 326.0000114 magnetization augmentation part 9.2001961 magnetization Broyden mixing: rms(total) = 0.20277E-01 rms(broyden)= 0.20198E-01 rms(prec ) = 0.23055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0885 2.6061 2.6061 2.4722 0.9593 0.9593 1.0229 1.0229 0.8821 0.8821 0.8058 0.8058 0.6920 0.5859 0.3687 0.3687 0.3754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.97579033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80955994 PAW double counting = 34633.92046222 -33964.31061962 entropy T*S EENTRO = -0.04911219 eigenvalues EBANDS = -2588.57402959 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45892377 eV energy without entropy = -445.40981158 energy(sigma->0) = -445.44255304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.9598601E-04 (-0.1053378E-04) number of electron 326.0000114 magnetization augmentation part 9.1986135 magnetization Broyden mixing: rms(total) = 0.17500E-01 rms(broyden)= 0.17500E-01 rms(prec ) = 0.19919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 2.6378 2.6378 2.3539 0.9637 0.9637 1.0610 1.0610 0.8869 0.8869 0.7903 0.7903 0.7276 0.5986 0.3688 0.3688 0.4669 0.4669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.97167678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81075017 PAW double counting = 34635.94116159 -33966.33185935 entropy T*S EENTRO = -0.04858749 eigenvalues EBANDS = -2588.57922173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45882778 eV energy without entropy = -445.41024029 energy(sigma->0) = -445.44263195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.3323665E-03 (-0.2123302E-05) number of electron 326.0000114 magnetization augmentation part 9.2001742 magnetization Broyden mixing: rms(total) = 0.22147E-01 rms(broyden)= 0.22142E-01 rms(prec ) = 0.25270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1266 2.6174 2.6174 2.3554 1.2569 1.2569 0.9564 0.9564 1.1213 1.1213 0.8071 0.8071 0.8023 0.8023 0.7303 0.7303 0.6031 0.3688 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.93406628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80857051 PAW double counting = 34634.03420671 -33964.42378186 entropy T*S EENTRO = -0.04943490 eigenvalues EBANDS = -2588.61526012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.45916015 eV energy without entropy = -445.40972525 energy(sigma->0) = -445.44268185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.1406968E-02 (-0.6414489E-04) number of electron 326.0000114 magnetization augmentation part 9.1950186 magnetization Broyden mixing: rms(total) = 0.68372E-02 rms(broyden)= 0.66119E-02 rms(prec ) = 0.69628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1523 2.7335 2.7335 2.7256 1.7581 0.9714 0.9714 1.1222 1.1222 0.9181 0.9181 0.7324 0.7324 0.9162 0.7766 0.7766 0.3688 0.3688 0.6427 0.6052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.54743235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80132743 PAW double counting = 34633.62594789 -33964.01097749 entropy T*S EENTRO = -0.04585242 eigenvalues EBANDS = -2589.00418597 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46056712 eV energy without entropy = -445.41471469 energy(sigma->0) = -445.44528298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5793474E-03 (-0.3520922E-04) number of electron 326.0000114 magnetization augmentation part 9.1935811 magnetization Broyden mixing: rms(total) = 0.63216E-02 rms(broyden)= 0.63008E-02 rms(prec ) = 0.64988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1597 3.5141 2.4158 2.1329 2.1329 1.1574 1.1574 0.9883 0.9883 0.8233 0.8233 0.9072 0.9072 0.9140 0.9140 0.7165 0.6828 0.6828 0.5982 0.3688 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.56634116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.80932192 PAW double counting = 34640.45903960 -33970.84664599 entropy T*S EENTRO = -0.04545174 eigenvalues EBANDS = -2588.99167489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46114647 eV energy without entropy = -445.41569473 energy(sigma->0) = -445.44599589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6550930E-04 (-0.1047439E-04) number of electron 326.0000114 magnetization augmentation part 9.1956470 magnetization Broyden mixing: rms(total) = 0.61347E-02 rms(broyden)= 0.61154E-02 rms(prec ) = 0.69618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2348 5.0027 2.6236 2.6236 1.4730 1.4730 1.0506 1.0506 0.9418 0.9418 0.9118 0.9118 0.8000 0.8000 0.8572 0.8572 0.7847 0.7847 0.7038 0.6012 0.3688 0.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.58146366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81079998 PAW double counting = 34639.86667394 -33970.25366635 entropy T*S EENTRO = -0.04657649 eigenvalues EBANDS = -2588.97758519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46121198 eV energy without entropy = -445.41463549 energy(sigma->0) = -445.44568648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2077771E-03 (-0.6302901E-05) number of electron 326.0000114 magnetization augmentation part 9.1921777 magnetization Broyden mixing: rms(total) = 0.57865E-02 rms(broyden)= 0.57283E-02 rms(prec ) = 0.62742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 5.5915 2.4644 2.4644 2.2978 1.3143 1.3143 0.9724 0.9724 1.0834 1.0834 0.9143 0.9143 0.8004 0.8004 0.7779 0.7779 0.3688 0.3688 0.7549 0.6735 0.6735 0.6031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.56471407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81594945 PAW double counting = 34644.37223690 -33974.76107077 entropy T*S EENTRO = -0.04475522 eigenvalues EBANDS = -2588.99967184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46141975 eV energy without entropy = -445.41666453 energy(sigma->0) = -445.44650134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3693099E-04 (-0.2452781E-05) number of electron 326.0000114 magnetization augmentation part 9.1926983 magnetization Broyden mixing: rms(total) = 0.24849E-02 rms(broyden)= 0.24794E-02 rms(prec ) = 0.25909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3312 6.5648 2.4864 2.4691 2.4691 1.5686 1.5686 0.9834 0.9834 1.0512 1.0512 0.8264 0.8264 0.9404 0.9404 0.3688 0.3688 0.7846 0.7846 0.7299 0.7299 0.7598 0.7598 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.55763278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81695871 PAW double counting = 34645.15035568 -33975.54030329 entropy T*S EENTRO = -0.04542019 eigenvalues EBANDS = -2589.00602061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46145668 eV energy without entropy = -445.41603649 energy(sigma->0) = -445.44631662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.6442853E-04 (-0.3305484E-05) number of electron 326.0000114 magnetization augmentation part 9.1923533 magnetization Broyden mixing: rms(total) = 0.14185E-02 rms(broyden)= 0.14179E-02 rms(prec ) = 0.16033E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 6.9069 2.7959 2.3834 2.0471 1.7116 1.7116 0.9865 0.9865 1.0567 1.0567 0.8612 0.8612 0.9542 0.9542 0.3688 0.3688 0.7911 0.7911 0.8308 0.8308 0.6033 0.6997 0.6898 0.6898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.50084190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81712712 PAW double counting = 34646.43783194 -33976.82847314 entropy T*S EENTRO = -0.04537851 eigenvalues EBANDS = -2589.06239242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46152111 eV energy without entropy = -445.41614260 energy(sigma->0) = -445.44639494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2305358E-04 (-0.6632619E-06) number of electron 326.0000114 magnetization augmentation part 9.1924872 magnetization Broyden mixing: rms(total) = 0.87593E-03 rms(broyden)= 0.87485E-03 rms(prec ) = 0.10057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3429 7.2558 2.7348 2.2005 2.2005 1.6502 1.6502 1.2946 1.2946 0.9822 0.9822 0.8283 0.8283 0.9339 0.9339 1.0044 0.7992 0.7992 0.8652 0.8652 0.3688 0.3688 0.7059 0.7059 0.7178 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.46177520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81622698 PAW double counting = 34646.37525687 -33976.76627716 entropy T*S EENTRO = -0.04546919 eigenvalues EBANDS = -2589.10011226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46154417 eV energy without entropy = -445.41607497 energy(sigma->0) = -445.44638777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2423643E-04 (-0.3439205E-06) number of electron 326.0000114 magnetization augmentation part 9.1928419 magnetization Broyden mixing: rms(total) = 0.68210E-03 rms(broyden)= 0.67232E-03 rms(prec ) = 0.71815E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 7.5338 2.6810 2.5657 2.5657 1.5668 1.5668 1.7269 0.9850 0.9850 1.0566 1.0566 0.8494 0.8494 0.9804 0.9804 0.3688 0.3688 0.9868 0.8002 0.8002 0.8438 0.8438 0.7045 0.7045 0.7298 0.6024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.41040413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81545793 PAW double counting = 34645.44693566 -33975.83828661 entropy T*S EENTRO = -0.04568323 eigenvalues EBANDS = -2589.15019383 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46156840 eV energy without entropy = -445.41588517 energy(sigma->0) = -445.44634066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1449857E-04 (-0.1207078E-06) number of electron 326.0000114 magnetization augmentation part 9.1929999 magnetization Broyden mixing: rms(total) = 0.97402E-03 rms(broyden)= 0.97216E-03 rms(prec ) = 0.10764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 7.5322 2.8279 2.4184 2.4184 1.8336 1.8336 1.9844 0.9848 0.9848 1.1660 1.1660 0.8405 0.8405 0.9482 0.9482 0.3688 0.3688 0.9995 0.8986 0.8986 0.7896 0.7896 0.7879 0.6027 0.7273 0.7081 0.7081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.37644304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81507144 PAW double counting = 34645.51833897 -33975.90956063 entropy T*S EENTRO = -0.04575628 eigenvalues EBANDS = -2589.18383916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.46158290 eV energy without entropy = -445.41582662 energy(sigma->0) = -445.44633081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7230290E-05 (-0.2449919E-06) number of electron 326.0000114 magnetization augmentation part 9.1929999 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23571.83873159 -Hartree energ DENC = -38270.35392387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81485602 PAW double counting = 34645.34276134 -33975.73382301 entropy T*S EENTRO = -0.04559610 eigenvalues EBANDS = -2589.20647030 atomic energy EATOM = 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-.170E+02 -.432E+02 -.193E-03 0.229E-03 -.155E-02 0.212E+03 -.743E+03 -.104E+02 -.246E+03 0.750E+03 0.223E+02 0.336E+02 -.743E+01 -.121E+02 0.853E-03 0.617E-03 0.120E-03 0.220E+02 -.811E+03 -.386E+02 -.229E+02 0.859E+03 0.408E+02 0.929E+00 -.487E+02 -.220E+01 0.212E-04 -.245E-03 -.233E-03 -.236E+03 -.790E+03 0.247E+03 0.260E+03 0.801E+03 -.256E+03 -.240E+02 -.109E+02 0.846E+01 -.507E-03 0.654E-03 0.760E-03 ----------------------------------------------------------------------------------------------- -.629E+02 0.587E+02 0.292E+02 0.114E-12 0.148E-11 0.114E-12 0.630E+02 -.587E+02 -.291E+02 -.134E-02 -.647E-02 -.410E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50770 7.78907 0.68356 -0.002298 0.021033 0.012790 6.51103 9.75672 4.82121 0.004233 0.000737 -0.002108 0.76091 7.78532 2.09293 -0.003906 0.013628 0.002821 0.76330 9.71485 3.44962 -0.014185 0.000150 0.011425 6.57386 13.69668 4.74790 -0.004084 0.030108 0.015875 0.80096 13.63011 3.33212 0.108098 0.001158 0.037017 6.52905 11.62458 0.70300 0.006238 -0.003006 -0.031293 6.47835 5.81640 4.79273 0.000107 -0.006438 -0.009961 0.77061 11.62296 2.10490 0.008784 -0.036023 -0.033678 0.73022 5.79778 3.40262 0.000547 0.005973 0.004633 2.64373 16.75882 5.60398 0.250490 0.078310 -0.037858 6.50946 7.79818 6.12172 0.002690 0.003168 0.012685 6.51701 9.72857 10.17524 -0.003283 -0.007382 -0.022176 0.76372 7.82716 7.52246 -0.000482 -0.013531 -0.024549 0.76793 9.81631 8.79602 -0.004283 -0.044784 0.043541 6.51687 13.62278 10.28347 0.046066 -0.001447 -0.021266 0.80067 13.74139 8.96424 0.027042 -0.091909 -0.066297 6.52127 11.74862 6.10049 -0.007494 -0.014331 0.020462 6.47866 5.79720 10.21584 0.000924 0.010098 -0.000919 0.76687 11.82215 7.51650 -0.008066 -0.024139 0.036162 0.73312 5.82671 8.83007 -0.000642 -0.002646 0.010255 2.67468 7.78622 0.68224 0.004025 0.005534 0.016950 2.67661 9.78592 4.82368 0.008092 -0.030330 -0.042087 4.58938 7.79364 2.09381 0.009149 0.008642 -0.001825 4.59438 9.72460 3.45172 0.026480 -0.016102 0.001985 2.74124 13.72269 4.70073 0.012803 0.003895 0.027709 4.67038 13.63672 3.33174 -0.080105 0.039687 0.072831 2.69555 11.60281 0.73779 0.018952 -0.030608 0.007029 2.64602 5.82119 4.79090 0.001221 -0.006662 -0.012005 4.62498 11.62803 2.09819 0.019494 -0.000420 0.020562 4.56221 5.80398 3.40278 0.002703 0.010764 0.002364 2.67385 7.81302 6.11221 0.004512 -0.021145 0.029932 2.67846 9.72656 10.18217 0.013077 0.001714 -0.023530 4.58858 7.80690 7.51591 0.006389 0.005699 -0.010570 4.59453 9.78177 8.80419 0.017052 -0.014043 0.038498 2.69371 13.58070 10.33187 0.042814 0.024885 -0.014153 4.58421 13.66817 8.93392 0.046609 0.066987 -0.026568 2.67732 11.78026 6.10216 0.015304 0.107243 -0.027408 2.64764 5.79598 10.21734 0.002393 -0.007834 -0.007382 4.59660 11.76413 7.50128 0.011045 0.020074 0.020069 4.56206 5.81410 8.82844 0.002304 -0.003896 0.008103 4.56817 16.71480 8.06946 -0.171582 -0.023986 0.018768 2.81880 15.10117 5.57379 0.040783 0.109249 -0.085521 0.84835 14.93828 2.28434 -0.042908 -0.012375 -0.038596 2.56396 4.51886 5.86106 -0.002420 0.018115 0.015187 0.64591 4.48757 2.34191 0.004199 0.011076 -0.002460 2.79760 14.90844 0.51758 0.002864 0.016082 0.074702 1.09529 15.22064 8.29533 0.009237 -0.315054 0.174728 2.56201 4.48947 0.44452 0.001235 -0.000343 0.005268 0.64794 4.53977 7.74156 0.002349 0.013586 -0.005131 6.61443 14.98877 5.77988 0.024720 -0.099004 0.015198 4.71345 14.96101 2.30245 0.004565 -0.025843 -0.042236 6.39366 4.51433 5.86308 0.003077 0.004952 0.006726 4.47946 4.49510 2.34022 0.003344 0.012153 -0.001363 6.59475 14.94271 0.48340 -0.015757 0.032660 0.040712 4.57486 15.07638 8.07714 0.028071 0.129833 0.045997 6.39447 4.48988 0.44256 0.007244 0.009478 -0.000443 4.47963 4.52368 7.74448 0.003530 0.004943 -0.003516 0.08373 15.02144 1.62773 -0.009568 0.040613 -0.009286 7.15317 4.43472 6.51668 0.000849 -0.006914 -0.000116 1.40349 4.39957 1.68847 0.000108 -0.002612 0.005188 2.01955 15.04576 1.14519 0.006717 0.015723 0.012339 0.41297 15.70250 7.80186 -0.138833 0.281560 -0.235910 7.15248 4.40205 1.09546 -0.002746 -0.006187 -0.002148 1.40956 4.44878 7.09167 -0.000250 0.002588 0.003078 7.17866 15.76780 5.59188 0.034140 0.144186 0.003609 3.93523 15.04677 1.65795 0.028856 0.016375 0.011873 3.32384 4.42838 6.51242 0.000946 0.007097 -0.001488 5.23737 4.40756 1.68696 -0.003735 -0.005615 0.005471 5.83096 15.05337 1.13836 0.015949 0.017376 -0.002949 3.32025 4.40365 1.09746 -0.002084 -0.006502 -0.002153 5.24008 4.43876 7.09218 0.000235 -0.006857 0.003673 3.31214 19.12715 7.15778 -0.015686 0.212961 0.023021 3.39881 17.41171 7.03191 -0.169515 0.203608 0.128424 6.05967 17.19319 7.74913 -0.117953 -0.052338 0.074520 2.31193 17.24023 4.10350 -0.107734 0.057417 -0.091856 4.18093 17.23442 9.52601 0.143576 -0.082332 0.170036 1.06087 16.89320 6.11969 0.110218 -0.052146 -0.100434 3.29322 20.09758 7.20274 -0.011745 -0.175628 0.007687 4.37075 17.37735 5.30327 -0.255104 -0.570707 -0.258665 ----------------------------------------------------------------------------------- total drift: 0.051845 0.012149 0.039229 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4615901307 eV energy without entropy= -445.4159940275 energy(sigma->0) = -445.44639143 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.923 0.056 1.704 2 0.723 0.927 0.061 1.712 3 0.724 0.924 0.057 1.705 4 0.723 0.932 0.062 1.718 5 0.706 0.921 0.164 1.791 6 0.711 0.922 0.153 1.787 7 0.726 0.938 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.940 0.059 1.726 10 0.706 0.916 0.148 1.771 11 0.597 0.894 0.463 1.954 12 0.725 0.927 0.057 1.709 13 0.723 0.930 0.062 1.715 14 0.725 0.923 0.057 1.705 15 0.724 0.919 0.060 1.703 16 0.711 0.927 0.152 1.790 17 0.707 0.926 0.166 1.799 18 0.725 0.922 0.056 1.703 19 0.706 0.916 0.148 1.771 20 0.727 0.912 0.054 1.694 21 0.706 0.914 0.148 1.768 22 0.724 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.724 0.923 0.056 1.704 25 0.723 0.931 0.062 1.717 26 0.704 0.914 0.174 1.792 27 0.713 0.919 0.152 1.784 28 0.726 0.944 0.060 1.731 29 0.706 0.914 0.148 1.768 30 0.726 0.941 0.059 1.726 31 0.706 0.916 0.148 1.770 32 0.725 0.924 0.057 1.706 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.706 36 0.710 0.936 0.154 1.800 37 0.704 0.918 0.168 1.789 38 0.726 0.918 0.055 1.698 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.056 1.699 41 0.706 0.915 0.148 1.769 42 0.627 0.952 0.484 2.063 43 1.237 2.966 0.005 4.208 44 1.248 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.937 0.009 4.194 48 1.249 2.940 0.010 4.199 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.248 2.934 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.192 56 1.236 2.970 0.005 4.211 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 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 0.137 0.006 0.000 0.143 63 0.150 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 67 0.135 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 0.136 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 0.134 0.007 0.000 0.141 74 1.030 2.018 0.007 3.055 75 1.474 3.748 0.006 5.228 76 1.474 3.752 0.006 5.232 77 1.475 3.748 0.006 5.228 78 1.471 3.751 0.004 5.225 79 1.471 3.744 0.007 5.222 80 1.489 3.655 0.003 5.147 -------------------------------------------------- tot 61.83 110.31 5.01 177.15 total amount of memory used by VASP MPI-rank0 810215. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9200. 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): 812.847 User time (sec): 810.471 System time (sec): 2.376 Elapsed time (sec): 812.998 Maximum memory used (kb): 1604028. Average memory used (kb): N/A Minor page faults: 193297 Major page faults: 0 Voluntary context switches: 10410