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 17:25:24 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 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 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 0.856 0.541 0.437- 51 1.64 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 26 2.35 9 2.36 5 2.36 7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.332 0.658 0.531- 76 1.60 78 1.64 43 1.66 74 1.66 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.538 0.948- 55 1.68 37 2.36 7 2.36 17 2.36 17 0.101 0.542 0.823- 48 1.63 36 2.35 16 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.466 0.694- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 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 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.433- 43 1.66 27 2.35 6 2.35 38 2.37 27 0.606 0.538 0.309- 52 1.68 26 2.35 30 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 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 14 2.37 34 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 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35 37 0.596 0.539 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.596 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67 43 0.357 0.593 0.522- 11 1.66 26 1.66 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.133 0.599 0.754- 63 1.01 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.854 0.594 0.527- 66 0.98 5 1.64 52 0.614 0.590 0.212- 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 0.861 0.590 0.045- 70 1.01 16 1.68 56 0.595 0.594 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.030 0.622 0.734- 48 1.01 64 0.933 0.173 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.01 66 0.942 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.440 0.725 0.650- 74 1.06 74 0.451 0.684 0.643- 73 1.06 11 1.66 42 1.67 75 0.796 0.675 0.721- 42 1.61 76 0.362 0.680 0.394- 11 1.60 77 0.561 0.680 0.880- 42 1.60 78 0.122 0.668 0.549- 11 1.64 79 0.453 0.783 0.642- 80 0.579 0.767 0.512- 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) 0.848378700 0.307111450 0.062967280 0.848922820 0.385140110 0.444862270 0.098372430 0.307016280 0.192941940 0.098654340 0.383194280 0.317763630 0.855687870 0.541307080 0.436899420 0.104031760 0.537703140 0.307773420 0.849990930 0.458839260 0.064574930 0.845103020 0.229363980 0.442211810 0.099942280 0.458568430 0.193382870 0.094954360 0.228593690 0.313863170 0.331595880 0.657911300 0.530847860 0.848856140 0.307699620 0.564548460 0.849065960 0.383636620 0.939205060 0.098909280 0.308202070 0.693838130 0.099586360 0.386517680 0.812314610 0.849588110 0.537700650 0.948459920 0.101460100 0.542478060 0.822981690 0.850178420 0.464078420 0.562581450 0.845087100 0.228544910 0.942747060 0.099100580 0.465566300 0.693595320 0.095192300 0.229383010 0.814854990 0.348441110 0.307104850 0.063000150 0.348792650 0.385437460 0.444816690 0.598404190 0.307067140 0.192885450 0.599037710 0.383194890 0.317826900 0.354736790 0.539627870 0.433129710 0.605924340 0.538473830 0.308591990 0.350338240 0.458456630 0.066143210 0.345092000 0.229160830 0.442042590 0.600803500 0.458997880 0.194407130 0.595121900 0.228726730 0.313906660 0.348663560 0.307697030 0.564228650 0.349538380 0.383720990 0.939672960 0.598647620 0.307965560 0.693623880 0.599055800 0.385953930 0.812068530 0.348222260 0.536741880 0.951289300 0.596482280 0.539445500 0.824433450 0.349069490 0.464377890 0.562752710 0.345162870 0.228503910 0.942810330 0.599609510 0.464364560 0.692352850 0.595137380 0.229289800 0.814742560 0.595789500 0.659077470 0.742941490 0.356778070 0.593048490 0.522041660 0.111342130 0.589680440 0.211732930 0.334085700 0.177850240 0.541111640 0.083762210 0.176879650 0.215967060 0.362716580 0.588624090 0.046733340 0.132603550 0.598700000 0.754118500 0.333891900 0.176930970 0.041069950 0.084091360 0.178552980 0.714464150 0.853827080 0.593670670 0.526620520 0.614039240 0.590105020 0.211747760 0.833903640 0.178115550 0.541381280 0.584075830 0.177055210 0.215926920 0.861459310 0.589561010 0.044818720 0.595430180 0.594317920 0.743424450 0.834015770 0.176973550 0.040983590 0.583981230 0.178340730 0.714710560 0.011865740 0.593328500 0.151220810 0.933164260 0.174789950 0.601512820 0.182778540 0.173375460 0.155850060 0.262806330 0.593647450 0.105915950 0.029833460 0.622326290 0.734351480 0.932980450 0.173476730 0.101163870 0.183538400 0.175041030 0.654514040 0.941912900 0.621856490 0.520140730 0.513365860 0.593874620 0.152335080 0.433274870 0.174467000 0.601270650 0.683024650 0.173551770 0.155759640 0.761998340 0.594192330 0.104987120 0.432893440 0.173478630 0.101215950 0.683323740 0.174936530 0.654654770 0.440012080 0.725489840 0.650452250 0.451341760 0.683931500 0.643327900 0.796217540 0.675077060 0.720600760 0.361775430 0.679519930 0.394059810 0.560939580 0.680041010 0.879858070 0.122123060 0.668273530 0.548961300 0.452892520 0.782543800 0.642300840 0.579246090 0.766865390 0.512061950 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) 0.84837870 0.30711145 0.06296728 0.84892282 0.38514011 0.44486227 0.09837243 0.30701628 0.19294194 0.09865434 0.38319428 0.31776363 0.85568787 0.54130708 0.43689942 0.10403176 0.53770314 0.30777342 0.84999093 0.45883926 0.06457493 0.84510302 0.22936398 0.44221181 0.09994228 0.45856843 0.19338287 0.09495436 0.22859369 0.31386317 0.33159588 0.65791130 0.53084786 0.84885614 0.30769962 0.56454846 0.84906596 0.38363662 0.93920506 0.09890928 0.30820207 0.69383813 0.09958636 0.38651768 0.81231461 0.84958811 0.53770065 0.94845992 0.10146010 0.54247806 0.82298169 0.85017842 0.46407842 0.56258145 0.84508710 0.22854491 0.94274706 0.09910058 0.46556630 0.69359532 0.09519230 0.22938301 0.81485499 0.34844111 0.30710485 0.06300015 0.34879265 0.38543746 0.44481669 0.59840419 0.30706714 0.19288545 0.59903771 0.38319489 0.31782690 0.35473679 0.53962787 0.43312971 0.60592434 0.53847383 0.30859199 0.35033824 0.45845663 0.06614321 0.34509200 0.22916083 0.44204259 0.60080350 0.45899788 0.19440713 0.59512190 0.22872673 0.31390666 0.34866356 0.30769703 0.56422865 0.34953838 0.38372099 0.93967296 0.59864762 0.30796556 0.69362388 0.59905580 0.38595393 0.81206853 0.34822226 0.53674188 0.95128930 0.59648228 0.53944550 0.82443345 0.34906949 0.46437789 0.56275271 0.34516287 0.22850391 0.94281033 0.59960951 0.46436456 0.69235285 0.59513738 0.22928980 0.81474256 0.59578950 0.65907747 0.74294149 0.35677807 0.59304849 0.52204166 0.11134213 0.58968044 0.21173293 0.33408570 0.17785024 0.54111164 0.08376221 0.17687965 0.21596706 0.36271658 0.58862409 0.04673334 0.13260355 0.59870000 0.75411850 0.33389190 0.17693097 0.04106995 0.08409136 0.17855298 0.71446415 0.85382708 0.59367067 0.52662052 0.61403924 0.59010502 0.21174776 0.83390364 0.17811555 0.54138128 0.58407583 0.17705521 0.21592692 0.86145931 0.58956101 0.04481872 0.59543018 0.59431792 0.74342445 0.83401577 0.17697355 0.04098359 0.58398123 0.17834073 0.71471056 0.01186574 0.59332850 0.15122081 0.93316426 0.17478995 0.60151282 0.18277854 0.17337546 0.15585006 0.26280633 0.59364745 0.10591595 0.02983346 0.62232629 0.73435148 0.93298045 0.17347673 0.10116387 0.18353840 0.17504103 0.65451404 0.94191290 0.62185649 0.52014073 0.51336586 0.59387462 0.15233508 0.43327487 0.17446700 0.60127065 0.68302465 0.17355177 0.15575964 0.76199834 0.59419233 0.10498712 0.43289344 0.17347863 0.10121595 0.68332374 0.17493653 0.65465477 0.44001208 0.72548984 0.65045225 0.45134176 0.68393150 0.64332790 0.79621754 0.67507706 0.72060076 0.36177543 0.67951993 0.39405981 0.56093958 0.68004101 0.87985807 0.12212306 0.66827353 0.54896130 0.45289252 0.78254380 0.64230084 0.57924609 0.76686539 0.51206195 position of ions in cartesian coordinates (Angst): 6.50121082 7.77796600 0.68239278 6.50538046 9.75413545 4.82108808 0.75383777 7.77555571 2.09096197 0.75599807 9.70485497 3.44368708 6.55722172 13.70925137 4.73479261 0.79720578 13.61797726 3.33542057 6.51356550 11.62065487 0.69981531 6.47610895 5.80891803 4.79236436 0.76586769 11.61379577 2.09574044 0.72764476 5.78940951 3.40141678 2.54105239 16.66239317 5.75293628 6.50486949 7.79286212 6.11815844 6.50647736 9.71605777 10.17840943 0.75795170 7.80558727 7.51930421 0.76314024 9.78902407 8.80326463 6.51047865 13.61791420 10.27870675 0.77749889 13.73890784 8.91886655 6.51500225 11.75334288 6.09684144 6.47598696 5.78817410 10.21679500 0.75941765 11.79102523 7.51667282 0.72946811 5.80939999 8.83079539 2.67013907 7.77779885 0.68274901 2.67283296 9.76166620 4.82059412 4.58563115 7.77684380 2.09034977 4.59048588 9.70487042 3.44437275 2.71838350 13.66672336 4.69393928 4.64325881 13.63749591 3.34429163 2.68467697 11.61096430 0.71681116 2.64447451 5.80377301 4.79053048 4.60401730 11.62467211 2.10684061 4.56047863 5.79277891 3.40188809 2.67184373 7.79279652 6.11469258 2.67854756 9.71819454 10.18348018 4.58749658 7.79959737 7.51698233 4.59062450 9.77474642 8.80059780 2.66846200 13.59363220 10.30936948 4.57090336 13.66210462 8.93459965 2.67495441 11.76092732 6.09869743 2.64501759 5.78713573 10.21748068 4.59486764 11.76058972 7.50320785 4.56059726 5.80703933 8.82957696 4.56559452 16.69192782 8.05145009 2.73402603 15.01966467 5.65750120 0.85322588 14.93436476 2.29460481 2.56013213 4.50427075 5.86416753 0.64187819 4.47968939 2.34049118 2.77953342 14.90761143 0.50646136 1.01615426 15.16279594 8.17257826 2.55864702 4.48098913 0.44508573 0.64440050 4.52206848 7.74283375 6.54296230 15.03542212 5.70712350 4.70544410 14.94511776 2.29476553 6.39028698 4.51099004 5.86708969 4.47583149 4.48413566 2.34005617 6.60144884 14.93134005 0.48571212 4.56284101 15.05181451 8.05668406 6.39114625 4.48206752 0.44414982 4.47510656 4.51669300 7.74550416 0.09092835 15.02675626 1.63881924 7.15093104 4.42676523 6.51875082 1.40065023 4.39094158 1.68898762 2.01391119 15.03483405 1.14783869 0.22861679 15.76116009 7.95835792 7.14952249 4.39350636 1.09633916 1.40647311 4.43312413 7.09313883 7.21797274 15.74926184 5.63690033 3.93397392 15.04058740 1.65089487 3.32022866 4.41858614 6.51612636 5.23408620 4.39540684 1.68800772 5.83926948 15.04863379 1.13777272 3.31730572 4.39355448 1.09690357 5.23637815 4.43047755 7.09466395 3.37185657 18.37390079 7.04912015 3.45867704 17.32138596 6.97191172 6.10149463 17.09713664 7.80933779 2.77232130 17.20965765 4.27052862 4.29853610 17.22285463 9.53525067 0.93584122 16.92482908 5.94923634 3.47056067 19.81886079 6.96078120 4.43882071 19.42178624 5.54934849 -------------------------------------------------------------------------------------------------------- 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 4210 (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) : 0.2099113E+04 (-0.1159944E+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 = 22483.40962353 -Hartree energ DENC = -36666.10539434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80128164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00981715 eigenvalues EBANDS = -528.08951319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.11316769 eV energy without entropy = 2099.10335053 energy(sigma->0) = 2099.10989530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2238040E+04 (-0.2148145E+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 = 22483.40962353 -Hartree energ DENC = -36666.10539434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80128164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00747730 eigenvalues EBANDS = -2766.12705112 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.92671009 eV energy without entropy = -138.93418739 energy(sigma->0) = -138.92920253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3249429E+03 (-0.3193138E+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 = 22483.40962353 -Hartree energ DENC = -36666.10539434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80128164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03293563 eigenvalues EBANDS = -3091.02953364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.86960554 eV energy without entropy = -463.83666991 energy(sigma->0) = -463.85862700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1290550E+02 (-0.1285878E+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 = 22483.40962353 -Hartree energ DENC = -36666.10539434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80128164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03204043 eigenvalues EBANDS = -3103.93593296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.77510966 eV energy without entropy = -476.74306923 energy(sigma->0) = -476.76442952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.4757195E+00 (-0.4754780E+00) number of electron 325.9999759 magnetization augmentation part 12.3218141 magnetization Broyden mixing: rms(total) = 0.43276E+01 rms(broyden)= 0.43246E+01 rms(prec ) = 0.45292E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -36666.10539434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80128164 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03214357 eigenvalues EBANDS = -3104.41154929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.25082913 eV energy without entropy = -477.21868556 energy(sigma->0) = -477.24011461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2405423E+02 (-0.1474378E+02) number of electron 325.9999821 magnetization augmentation part 7.8990336 magnetization Broyden mixing: rms(total) = 0.42305E+01 rms(broyden)= 0.42283E+01 rms(prec ) = 0.46416E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5207 0.5207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37057.59828850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.90911199 PAW double counting = 19958.50704998 -19290.01674765 entropy T*S EENTRO = 0.01924930 eigenvalues EBANDS = -2709.30847634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.19660348 eV energy without entropy = -453.21585278 energy(sigma->0) = -453.20301991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.4936738E+00 (-0.8348232E+01) number of electron 325.9999790 magnetization augmentation part 9.5999657 magnetization Broyden mixing: rms(total) = 0.21923E+01 rms(broyden)= 0.21890E+01 rms(prec ) = 0.23274E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7555 1.1572 0.3539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37091.81922931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.50469981 PAW double counting = 23430.71079682 -22760.34705228 entropy T*S EENTRO = -0.02419177 eigenvalues EBANDS = -2676.00679832 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.69027730 eV energy without entropy = -453.66608554 energy(sigma->0) = -453.68221338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6449560E+01 (-0.9912953E+00) number of electron 325.9999793 magnetization augmentation part 9.6330962 magnetization Broyden mixing: rms(total) = 0.13658E+01 rms(broyden)= 0.13657E+01 rms(prec ) = 0.14992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1112 0.3937 0.9525 1.9875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37140.68402886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.31474102 PAW double counting = 29001.99263783 -28332.59538949 entropy T*S EENTRO = -0.01529745 eigenvalues EBANDS = -2624.54487860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.24071780 eV energy without entropy = -447.22542035 energy(sigma->0) = -447.23561865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2936332E+00 (-0.2115609E+01) number of electron 325.9999814 magnetization augmentation part 8.8292183 magnetization Broyden mixing: rms(total) = 0.12020E+01 rms(broyden)= 0.11912E+01 rms(prec ) = 0.12562E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8787 1.9653 0.9654 0.3846 0.1993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37168.30794494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.59918701 PAW double counting = 34836.00988322 -34167.67561731 entropy T*S EENTRO = 0.02137382 eigenvalues EBANDS = -2601.88546411 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.94708457 eV energy without entropy = -446.96845839 energy(sigma->0) = -446.95420917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.8453523E+00 (-0.3574215E+00) number of electron 325.9999810 magnetization augmentation part 8.8065532 magnetization Broyden mixing: rms(total) = 0.10747E+01 rms(broyden)= 0.10741E+01 rms(prec ) = 0.11289E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8474 1.9052 0.9667 0.3936 0.4859 0.4859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37169.12922877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58540191 PAW double counting = 34884.96106257 -34216.39504364 entropy T*S EENTRO = 0.02786352 eigenvalues EBANDS = -2600.44328560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.10173227 eV energy without entropy = -446.12959579 energy(sigma->0) = -446.11102011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.6063295E+00 (-0.3759237E-01) number of electron 325.9999812 magnetization augmentation part 8.8460352 magnetization Broyden mixing: rms(total) = 0.95186E+00 rms(broyden)= 0.95156E+00 rms(prec ) = 0.10092E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9512 1.5804 1.2096 1.2096 0.9153 0.3962 0.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37167.79520884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35292976 PAW double counting = 34511.83045627 -33842.93092938 entropy T*S EENTRO = 0.00765197 eigenvalues EBANDS = -2601.25180030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.49540278 eV energy without entropy = -445.50305475 energy(sigma->0) = -445.49795344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.8286263E+00 (-0.3907999E+00) number of electron 325.9999790 magnetization augmentation part 9.6623145 magnetization Broyden mixing: rms(total) = 0.11223E+01 rms(broyden)= 0.11099E+01 rms(prec ) = 0.12360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9521 2.2370 1.0107 1.0107 0.8268 0.8268 0.3764 0.3764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37170.90803151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.47056095 PAW double counting = 33372.29697508 -32702.53880226 entropy T*S EENTRO = 0.01311494 eigenvalues EBANDS = -2597.29209145 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66677651 eV energy without entropy = -444.67989145 energy(sigma->0) = -444.67114816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2105304E+00 (-0.6544493E+00) number of electron 325.9999809 magnetization augmentation part 8.9402552 magnetization Broyden mixing: rms(total) = 0.58516E+00 rms(broyden)= 0.56831E+00 rms(prec ) = 0.62040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8885 2.3382 1.0632 1.0632 0.6638 0.6638 0.5804 0.3629 0.3722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37172.74832023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06079500 PAW double counting = 34635.18410606 -33965.70625115 entropy T*S EENTRO = 0.00395574 eigenvalues EBANDS = -2596.54202930 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45624614 eV energy without entropy = -444.46020188 energy(sigma->0) = -444.45756472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.3561922E+00 (-0.2658865E-01) number of electron 325.9999807 magnetization augmentation part 9.0458526 magnetization Broyden mixing: rms(total) = 0.23639E+00 rms(broyden)= 0.23632E+00 rms(prec ) = 0.25936E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9435 2.3600 1.2760 1.2760 0.9872 0.5808 0.5808 0.6846 0.3731 0.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37176.59520667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00523649 PAW double counting = 34548.41159828 -33878.83919620 entropy T*S EENTRO = -0.02842334 eigenvalues EBANDS = -2592.34556021 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10005391 eV energy without entropy = -444.07163057 energy(sigma->0) = -444.09057947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2443048E-01 (-0.2013412E-01) number of electron 325.9999804 magnetization augmentation part 9.1887362 magnetization Broyden mixing: rms(total) = 0.12076E+00 rms(broyden)= 0.11714E+00 rms(prec ) = 0.12285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 2.3735 1.6839 1.6839 0.9667 0.9667 0.7678 0.5726 0.5726 0.3746 0.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37179.80747566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.98060206 PAW double counting = 34614.16939625 -33944.54753638 entropy T*S EENTRO = -0.04480879 eigenvalues EBANDS = -2589.11729866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07562344 eV energy without entropy = -444.03081465 energy(sigma->0) = -444.06068717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4416165E-01 (-0.2558516E-02) number of electron 325.9999802 magnetization augmentation part 9.2469271 magnetization Broyden mixing: rms(total) = 0.21297E+00 rms(broyden)= 0.21189E+00 rms(prec ) = 0.23506E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0508 2.5736 1.5429 1.2775 1.2775 1.1651 1.1651 0.5717 0.5717 0.6664 0.3738 0.3738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37186.25897147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16717184 PAW double counting = 34783.08228507 -34113.49825545 entropy T*S EENTRO = -0.06435284 eigenvalues EBANDS = -2582.83915999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11978509 eV energy without entropy = -444.05543226 energy(sigma->0) = -444.09833415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.2411468E-01 (-0.1140411E-02) number of electron 325.9999804 magnetization augmentation part 9.1717600 magnetization Broyden mixing: rms(total) = 0.54953E-01 rms(broyden)= 0.53288E-01 rms(prec ) = 0.58627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0592 2.1220 2.1220 1.5007 1.2957 1.2957 0.8824 0.8824 0.5759 0.5759 0.7099 0.3739 0.3739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37188.12080319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30463102 PAW double counting = 34875.36800085 -34205.79487368 entropy T*S EENTRO = -0.04254480 eigenvalues EBANDS = -2581.10157834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09567041 eV energy without entropy = -444.05312560 energy(sigma->0) = -444.08148881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1155174E-01 (-0.4595735E-03) number of electron 325.9999804 magnetization augmentation part 9.1854610 magnetization Broyden mixing: rms(total) = 0.76005E-01 rms(broyden)= 0.76000E-01 rms(prec ) = 0.84573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1149 2.3453 2.3453 1.8059 1.3459 1.3459 0.9899 0.9899 0.5739 0.5739 0.7794 0.6502 0.3738 0.3738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37188.68166814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29049601 PAW double counting = 34848.14529918 -34178.56727240 entropy T*S EENTRO = -0.04709876 eigenvalues EBANDS = -2580.53847578 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10722214 eV energy without entropy = -444.06012339 energy(sigma->0) = -444.09152256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.7045834E-04 (-0.2724224E-03) number of electron 325.9999805 magnetization augmentation part 9.1328202 magnetization Broyden mixing: rms(total) = 0.44385E-01 rms(broyden)= 0.42649E-01 rms(prec ) = 0.46929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 3.0092 2.3706 1.4339 1.4339 1.2870 1.2870 1.0722 0.5739 0.5739 0.7849 0.7849 0.3738 0.3738 0.6188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37189.80038813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36053358 PAW double counting = 34878.76993363 -34209.21107018 entropy T*S EENTRO = -0.02757467 eigenvalues EBANDS = -2579.49008366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10715168 eV energy without entropy = -444.07957702 energy(sigma->0) = -444.09796013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3671916E-02 (-0.1238169E-03) number of electron 325.9999804 magnetization augmentation part 9.1610238 magnetization Broyden mixing: rms(total) = 0.25266E-01 rms(broyden)= 0.24828E-01 rms(prec ) = 0.27897E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 2.8680 2.5014 1.6093 1.6093 1.2782 1.2782 0.5744 0.5744 0.8970 0.8970 0.7882 0.7882 0.3738 0.3738 0.5832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37190.84747790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37424936 PAW double counting = 34882.49797134 -34212.93936607 entropy T*S EENTRO = -0.03917283 eigenvalues EBANDS = -2578.44852524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11082360 eV energy without entropy = -444.07165077 energy(sigma->0) = -444.09776599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2973092E-03 (-0.4695729E-04) number of electron 325.9999804 magnetization augmentation part 9.1621635 magnetization Broyden mixing: rms(total) = 0.25990E-01 rms(broyden)= 0.25973E-01 rms(prec ) = 0.29049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1019 2.9951 2.3735 1.5270 1.5270 1.2049 1.0583 1.0583 0.5746 0.5746 0.3738 0.3738 0.9473 0.9473 0.7425 0.7425 0.6094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37190.80260065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36388794 PAW double counting = 34876.84917901 -34207.29085307 entropy T*S EENTRO = -0.03925475 eigenvalues EBANDS = -2578.48297714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11112091 eV energy without entropy = -444.07186616 energy(sigma->0) = -444.09803599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5748910E-03 (-0.2790013E-04) number of electron 325.9999805 magnetization augmentation part 9.1478876 magnetization Broyden mixing: rms(total) = 0.75855E-02 rms(broyden)= 0.68572E-02 rms(prec ) = 0.77173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 2.8926 2.4968 2.4968 1.3776 1.3776 1.1630 1.1630 0.5745 0.5745 0.9922 0.9241 0.9241 0.3738 0.3738 0.7356 0.7356 0.6181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37191.23980160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38057075 PAW double counting = 34884.64126851 -34215.09176322 entropy T*S EENTRO = -0.03365790 eigenvalues EBANDS = -2578.05981007 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11169580 eV energy without entropy = -444.07803790 energy(sigma->0) = -444.10047650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1920068E-02 (-0.3248141E-04) number of electron 325.9999805 magnetization augmentation part 9.1472942 magnetization Broyden mixing: rms(total) = 0.74170E-02 rms(broyden)= 0.73777E-02 rms(prec ) = 0.82152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2238 3.6952 3.0034 2.4211 1.4852 1.4852 1.1169 1.1169 1.0187 1.0187 0.5745 0.5745 0.3738 0.3738 0.8229 0.8229 0.7584 0.7584 0.6083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37191.74249835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38415358 PAW double counting = 34880.60230573 -34211.05513413 entropy T*S EENTRO = -0.03333449 eigenvalues EBANDS = -2577.56060595 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11361587 eV energy without entropy = -444.08028138 energy(sigma->0) = -444.10250437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.8326250E-03 (-0.1202933E-04) number of electron 325.9999805 magnetization augmentation part 9.1422778 magnetization Broyden mixing: rms(total) = 0.19374E-01 rms(broyden)= 0.19320E-01 rms(prec ) = 0.21383E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2573 4.4900 2.9780 2.4987 1.5310 1.5310 0.9700 0.9700 1.1695 1.1695 0.5745 0.5745 0.9721 0.9721 0.3738 0.3738 0.6760 0.6760 0.7414 0.6466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.11849039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38782776 PAW double counting = 34882.16015749 -34212.61533564 entropy T*S EENTRO = -0.03118454 eigenvalues EBANDS = -2577.18892091 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11444849 eV energy without entropy = -444.08326395 energy(sigma->0) = -444.10405365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1712 total energy-change (2. order) : 0.9456735E-04 (-0.5740489E-05) number of electron 325.9999805 magnetization augmentation part 9.1445867 magnetization Broyden mixing: rms(total) = 0.13881E-01 rms(broyden)= 0.13878E-01 rms(prec ) = 0.15357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3015 5.1374 2.9300 2.4558 1.6283 1.6283 1.0614 1.0614 1.2453 1.2453 0.5745 0.5745 0.3738 0.3738 0.9168 0.9168 0.9398 0.9398 0.6151 0.7056 0.7056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.28925206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38779352 PAW double counting = 34882.87700607 -34213.33137802 entropy T*S EENTRO = -0.03215341 eigenvalues EBANDS = -2577.01786777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11435393 eV energy without entropy = -444.08220052 energy(sigma->0) = -444.10363612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1032606E-03 (-0.5016683E-05) number of electron 325.9999805 magnetization augmentation part 9.1472529 magnetization Broyden mixing: rms(total) = 0.78236E-02 rms(broyden)= 0.77954E-02 rms(prec ) = 0.86574E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3158 5.5121 2.8343 2.4354 2.1691 1.4332 1.4332 1.1022 1.1022 1.0002 1.0002 0.9818 0.9818 0.5745 0.5745 0.3738 0.3738 0.8552 0.8552 0.7085 0.7085 0.6219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.34859185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38560877 PAW double counting = 34881.56425588 -34212.01584628 entropy T*S EENTRO = -0.03319830 eigenvalues EBANDS = -2576.95818314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11445719 eV energy without entropy = -444.08125888 energy(sigma->0) = -444.10339109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1571238E-03 (-0.1685305E-05) number of electron 325.9999805 magnetization augmentation part 9.1493040 magnetization Broyden mixing: rms(total) = 0.32100E-02 rms(broyden)= 0.31468E-02 rms(prec ) = 0.34846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 6.3164 2.6405 2.4488 2.4488 1.3918 1.3918 1.0232 1.0232 1.2289 1.2289 0.9383 0.9383 0.5745 0.5745 0.3738 0.3738 0.8700 0.8700 0.7952 0.6174 0.6912 0.6912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.40197680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38405966 PAW double counting = 34882.06392806 -34212.51396290 entropy T*S EENTRO = -0.03404934 eigenvalues EBANDS = -2576.90411073 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11461431 eV energy without entropy = -444.08056498 energy(sigma->0) = -444.10326453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.8838796E-04 (-0.5164016E-06) number of electron 325.9999805 magnetization augmentation part 9.1510466 magnetization Broyden mixing: rms(total) = 0.10421E-02 rms(broyden)= 0.89289E-03 rms(prec ) = 0.98829E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3718 6.4583 2.6754 2.6754 2.6652 1.4894 1.4894 1.3593 1.3593 1.0746 1.0746 0.9732 0.9732 0.5745 0.5745 0.9377 0.9377 0.3738 0.3738 0.7651 0.7651 0.6156 0.6830 0.6830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.43281126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38299521 PAW double counting = 34881.20764108 -34211.65711407 entropy T*S EENTRO = -0.03472587 eigenvalues EBANDS = -2576.87218553 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11470270 eV energy without entropy = -444.07997683 energy(sigma->0) = -444.10312741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.5601145E-04 (-0.5956749E-06) number of electron 325.9999805 magnetization augmentation part 9.1522758 magnetization Broyden mixing: rms(total) = 0.33250E-02 rms(broyden)= 0.33044E-02 rms(prec ) = 0.36641E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 7.0998 2.9395 2.4472 2.1975 2.1975 1.3746 1.3746 1.1132 1.1132 1.1156 1.1156 0.5745 0.5745 0.9814 0.9814 0.3738 0.3738 0.9495 0.9495 0.8183 0.8183 0.6183 0.7012 0.7012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.45139498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38158161 PAW double counting = 34880.11297479 -34210.56183223 entropy T*S EENTRO = -0.03516119 eigenvalues EBANDS = -2576.85242445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11475871 eV energy without entropy = -444.07959752 energy(sigma->0) = -444.10303831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1190146E-04 (-0.1783919E-06) number of electron 325.9999805 magnetization augmentation part 9.1511981 magnetization Broyden mixing: rms(total) = 0.82703E-03 rms(broyden)= 0.80112E-03 rms(prec ) = 0.88309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 7.2297 2.7192 2.7192 2.4534 2.4534 1.4551 1.4551 1.1227 1.1227 1.2418 1.2418 0.9411 0.9411 0.5745 0.5745 0.3738 0.3738 0.9026 0.9026 0.7004 0.7004 0.8636 0.6176 0.7661 0.7661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.46527254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38214222 PAW double counting = 34880.29720300 -34210.74630068 entropy T*S EENTRO = -0.03471136 eigenvalues EBANDS = -2576.83932900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11477061 eV energy without entropy = -444.08005925 energy(sigma->0) = -444.10320016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1835891E-04 (-0.1323341E-06) number of electron 325.9999805 magnetization augmentation part 9.1508783 magnetization Broyden mixing: rms(total) = 0.18758E-03 rms(broyden)= 0.15649E-03 rms(prec ) = 0.18179E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 7.3613 2.9436 2.9436 2.2013 2.2013 1.3674 1.3674 1.3849 1.3849 1.1508 1.1508 1.0415 1.0415 0.5745 0.5745 0.9488 0.9488 0.3738 0.3738 0.9141 0.9141 0.7816 0.7816 0.6180 0.6990 0.6990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.48553319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38276043 PAW double counting = 34880.66884910 -34211.11839058 entropy T*S EENTRO = -0.03460552 eigenvalues EBANDS = -2576.81936696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11478897 eV energy without entropy = -444.08018345 energy(sigma->0) = -444.10325380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.9744705E-05 (-0.3971783E-07) number of electron 325.9999805 magnetization augmentation part 9.1508783 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22483.40962353 -Hartree energ DENC = -37192.49043783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38239286 PAW double counting = 34880.41751277 -34210.86692567 entropy T*S EENTRO = -0.03467803 eigenvalues EBANDS = -2576.81416056 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11479872 eV energy without entropy = -444.08012069 energy(sigma->0) = -444.10323937 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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0.877E+01 0.691E-02 -.450E-02 -.999E-02 ----------------------------------------------------------------------------------------------- -.608E+02 0.166E+02 0.947E+01 -.114E-12 0.261E-11 -.284E-12 0.609E+02 -.165E+02 -.946E+01 -.438E-02 -.786E-01 0.750E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50121 7.77797 0.68239 0.004267 0.004096 0.019222 6.50538 9.75414 4.82109 -0.003960 0.029365 -0.018748 0.75384 7.77556 2.09096 0.004084 0.007362 -0.006732 0.75600 9.70485 3.44369 0.003953 0.014273 0.033286 6.55722 13.70925 4.73479 0.010625 -0.205850 -0.163164 0.79721 13.61798 3.33542 -0.091890 -0.082347 0.026859 6.51357 11.62065 0.69982 0.010204 -0.025122 0.045532 6.47611 5.80892 4.79236 0.000634 0.003508 -0.023663 0.76587 11.61380 2.09574 -0.031461 -0.007516 -0.049473 0.72764 5.78941 3.40142 0.003407 0.002195 0.029763 2.54105 16.66239 5.75294 -0.408748 -0.797258 -0.516919 6.50487 7.79286 6.11816 0.002014 -0.005697 0.020132 6.50648 9.71606 10.17841 0.016827 0.049173 -0.030604 0.75795 7.80559 7.51930 0.005711 0.014843 -0.007762 0.76314 9.78902 8.80326 -0.006301 -0.004485 0.016954 6.51048 13.61791 10.27871 0.066901 -0.021632 -0.028501 0.77750 13.73891 8.91887 -0.086646 -0.903303 0.479956 6.51500 11.75334 6.09684 0.005266 -0.007460 0.002927 6.47599 5.78817 10.21680 0.002830 -0.002668 -0.031097 0.75942 11.79103 7.51667 -0.000847 -0.000779 -0.020754 0.72947 5.80940 8.83080 0.001035 0.013512 0.011881 2.67014 7.77780 0.68275 -0.006806 -0.007164 0.013945 2.67283 9.76167 4.82059 0.002640 -0.009273 -0.024711 4.58563 7.77684 2.09035 -0.004652 0.013022 -0.004714 4.59049 9.70487 3.44437 -0.000467 0.042884 0.021900 2.71838 13.66672 4.69394 -0.016499 0.480348 0.288931 4.64326 13.63750 3.34429 0.079138 -0.046100 0.042113 2.68468 11.61096 0.71681 0.011178 -0.059764 0.080854 2.64447 5.80377 4.79053 -0.003244 0.017176 -0.016400 4.60402 11.62467 2.10684 0.043788 0.001265 -0.078559 4.56048 5.79278 3.40189 -0.001847 -0.007381 0.030345 2.67184 7.79280 6.11469 -0.001574 -0.000441 0.011286 2.67855 9.71819 10.18348 -0.010718 0.007571 -0.031385 4.58750 7.79960 7.51698 -0.005085 -0.009119 -0.022458 4.59062 9.77475 8.80060 0.005625 -0.018880 0.031634 2.66846 13.59363 10.30937 0.028734 -0.098671 -0.027360 4.57090 13.66210 8.93460 0.062215 0.058093 -0.053679 2.67495 11.76093 6.09870 -0.009140 -0.147393 0.057368 2.64502 5.78714 10.21748 -0.001717 0.003804 -0.027823 4.59487 11.76059 7.50321 -0.004248 -0.027203 -0.006392 4.56060 5.80704 8.82958 -0.007108 0.002478 0.016402 4.56559 16.69193 8.05145 0.157225 -0.331853 0.307958 2.73403 15.01966 5.65750 -0.091451 0.156332 -0.099142 0.85323 14.93436 2.29460 0.029391 0.059434 -0.024100 2.56013 4.50427 5.86417 0.003206 0.007972 0.000121 0.64188 4.47969 2.34049 0.000812 -0.003869 -0.001066 2.77953 14.90761 0.50646 0.048020 0.087200 0.038643 1.01615 15.16280 8.17258 -1.265206 1.582653 -0.675927 2.55865 4.48099 0.44509 0.002897 -0.005596 0.002484 0.64440 4.52207 7.74283 0.004771 -0.000655 0.002787 6.54296 15.03542 5.70712 0.070712 0.256006 0.131606 4.70544 14.94512 2.29477 0.034094 0.028540 0.006742 6.39029 4.51099 5.86709 0.000528 -0.009069 0.001628 4.47583 4.48414 2.34006 0.000602 -0.011751 -0.003316 6.60145 14.93134 0.48571 0.041293 0.071456 -0.000427 4.56284 15.05181 8.05668 -0.087038 0.098095 -0.002342 6.39115 4.48207 0.44415 -0.001313 -0.008149 0.004006 4.47511 4.51669 7.74550 0.004128 -0.004233 0.001041 0.09093 15.02676 1.63882 -0.030913 -0.000919 -0.006927 7.15093 4.42677 6.51875 0.004772 -0.000621 0.003978 1.40065 4.39094 1.68899 0.003923 -0.002048 -0.004102 2.01391 15.03483 1.14784 -0.056638 0.020729 0.053373 0.22862 15.76116 7.95836 1.097497 -0.738481 0.263474 7.14952 4.39351 1.09634 0.003621 -0.002405 0.004414 1.40647 4.43312 7.09314 0.000333 0.000009 -0.000548 7.21797 15.74926 5.63690 -0.116517 -0.065063 -0.024266 3.93397 15.04059 1.65089 -0.036430 0.018061 -0.022954 3.32023 4.41859 6.51613 0.002327 0.004026 0.001927 5.23409 4.39541 1.68801 0.004949 -0.003388 -0.005522 5.83927 15.04863 1.13777 -0.037027 -0.004257 0.015348 3.31731 4.39355 1.09690 0.004698 -0.003293 0.005777 5.23638 4.43048 7.09466 0.004168 -0.000802 -0.003583 3.37186 18.37390 7.04912 0.079074 0.288162 -0.084199 3.45868 17.32139 6.97191 -0.144374 -0.685031 0.138470 6.10149 17.09714 7.80934 0.163346 0.025159 -0.137573 2.77232 17.20966 4.27053 0.105624 0.090553 0.089193 4.29854 17.22285 9.53525 -0.082252 -0.017729 0.057683 0.93584 16.92483 5.94924 0.332511 -0.046172 -0.014065 3.47056 19.81886 6.96078 0.170512 0.533775 -0.264379 4.43882 19.42179 5.54935 -0.093992 0.347759 0.153392 ----------------------------------------------------------------------------------- total drift: 0.004551 -0.001713 0.013110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1147987155 eV energy without entropy= -444.0801206891 energy(sigma->0) = -444.10323937 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.061 1.709 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.716 5 0.705 0.926 0.168 1.799 6 0.710 0.928 0.153 1.791 7 0.726 0.934 0.058 1.719 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.722 10 0.706 0.916 0.148 1.771 11 0.628 0.942 0.468 2.038 12 0.725 0.926 0.057 1.709 13 0.723 0.929 0.062 1.714 14 0.725 0.923 0.057 1.705 15 0.724 0.919 0.060 1.702 16 0.711 0.924 0.152 1.787 17 0.707 0.936 0.177 1.820 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.913 0.054 1.694 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.707 23 0.723 0.923 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.930 0.062 1.715 26 0.704 0.916 0.164 1.784 27 0.710 0.925 0.153 1.788 28 0.726 0.942 0.060 1.727 29 0.706 0.914 0.148 1.768 30 0.726 0.935 0.058 1.719 31 0.706 0.917 0.149 1.772 32 0.725 0.925 0.057 1.707 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 1.707 36 0.711 0.935 0.155 1.801 37 0.704 0.921 0.171 1.796 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.919 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.629 0.960 0.489 2.078 43 1.236 2.961 0.005 4.201 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.939 0.009 4.196 48 1.249 2.931 0.010 4.189 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.946 0.010 4.199 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.937 0.009 4.193 56 1.235 2.975 0.005 4.215 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.138 0.005 0.000 0.143 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 0.150 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.138 0.005 0.000 0.143 74 0.964 2.277 0.008 3.249 75 1.472 3.755 0.005 5.232 76 1.474 3.749 0.006 5.230 77 1.474 3.752 0.006 5.231 78 1.471 3.752 0.005 5.228 79 1.499 3.579 0.003 5.081 80 1.503 3.548 0.002 5.053 -------------------------------------------------- tot 61.82 110.38 5.01 177.22 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): 805.539 User time (sec): 803.271 System time (sec): 2.268 Elapsed time (sec): 805.729 Maximum memory used (kb): 1598876. Average memory used (kb): N/A Minor page faults: 184234 Major page faults: 0 Voluntary context switches: 9482