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 08:27:28 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 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.859 0.543 0.439- 51 1.63 6 2.37 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.37 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.655 0.519- 76 1.56 43 1.67 78 1.70 74 1.71 80 1.87 12 0.850 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 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.40 17 0.103 0.543 0.821- 48 1.57 16 2.38 36 2.39 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.540 0.435- 43 1.64 6 2.36 27 2.37 38 2.37 27 0.606 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.39 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39 37 0.600 0.541 0.820- 56 1.64 36 2.38 40 2.38 16 2.40 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.596 0.662 0.741- 77 1.59 75 1.59 56 1.65 74 1.69 43 0.328 0.590 0.528- 26 1.64 11 1.67 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.601 0.773- 63 0.93 17 1.57 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.867 0.592 0.535- 66 0.98 5 1.63 52 0.617 0.591 0.208- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.743- 37 1.64 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.086 0.627 0.713- 48 0.93 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.533- 51 0.98 67 0.515 0.595 0.150- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.445 0.746 0.645- 79 1.17 74 0.459 0.687 0.635- 42 1.69 11 1.71 75 0.794 0.679 0.722- 42 1.59 76 0.304 0.682 0.394- 11 1.56 77 0.545 0.680 0.877- 42 1.59 78 0.143 0.665 0.575- 11 1.70 79 0.434 0.792 0.663- 73 1.17 80 0.551 0.693 0.482- 11 1.87 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) 0.849147050 0.307745790 0.062535330 0.849774560 0.385307010 0.444309100 0.099050650 0.307499650 0.192527820 0.099372090 0.383471330 0.317721320 0.858919420 0.542589530 0.438680310 0.103056680 0.537581960 0.305369620 0.847287370 0.458937490 0.066407360 0.845525790 0.229840430 0.442187670 0.099199650 0.458547040 0.192132710 0.095329130 0.229083790 0.313775360 0.347741360 0.655473350 0.519440670 0.849697620 0.308135780 0.564905330 0.849392070 0.384426950 0.938913350 0.099357070 0.309214480 0.694507310 0.100354730 0.387750220 0.812941770 0.852250750 0.537470280 0.950375410 0.102937380 0.542586930 0.820744690 0.851185580 0.464358090 0.560741290 0.845505760 0.229080520 0.942551680 0.100836550 0.466039330 0.690887480 0.095663830 0.230214810 0.814963050 0.349179450 0.307766450 0.062673300 0.349945310 0.384665730 0.443616560 0.599251870 0.307929440 0.192513490 0.600245530 0.384005420 0.317785950 0.350531350 0.539612160 0.435331890 0.605959750 0.541997060 0.312670910 0.353239370 0.458706220 0.068351570 0.345209730 0.229501290 0.442088100 0.601644470 0.461094820 0.198923860 0.595401430 0.229480790 0.313917770 0.348752670 0.307710550 0.564716290 0.350916290 0.384536600 0.939459270 0.599110850 0.308493630 0.693449340 0.600076750 0.386560220 0.812022200 0.352861380 0.537050590 0.952796640 0.600066210 0.541024170 0.819872000 0.350909450 0.463110750 0.561196060 0.345627200 0.229107310 0.942714730 0.601093480 0.464748390 0.690835040 0.595506950 0.229837350 0.814754390 0.595696430 0.661597130 0.741318580 0.327959500 0.590024330 0.528460150 0.112817290 0.589653380 0.209340490 0.334466270 0.177994480 0.540540860 0.084232810 0.177345830 0.215978370 0.362894110 0.589444290 0.046593180 0.110004950 0.600906780 0.772877850 0.334482830 0.177579340 0.041056140 0.084681440 0.179587130 0.714107400 0.866972660 0.592193430 0.535062090 0.617284060 0.590617370 0.208153080 0.834260030 0.178460970 0.540984560 0.584638890 0.177812040 0.215898170 0.862007650 0.590048950 0.043804870 0.594542970 0.596565000 0.742701100 0.834527980 0.177562020 0.040918720 0.584404100 0.179014260 0.714458340 0.012827720 0.594132790 0.149488840 0.933438100 0.175186740 0.601182250 0.183194870 0.173810090 0.155828080 0.262900680 0.593976560 0.106904950 0.085877060 0.626567820 0.713308000 0.933457490 0.173991270 0.101115650 0.184120010 0.175839180 0.654239640 0.950755640 0.621372450 0.532765700 0.514792650 0.595136930 0.150482450 0.433447070 0.174670790 0.600842520 0.683600490 0.174219710 0.155748140 0.762993080 0.594036210 0.105514480 0.433497060 0.174074720 0.101192360 0.683707210 0.175538640 0.654386120 0.445476620 0.746000010 0.645135060 0.458720810 0.686871630 0.634719160 0.793896370 0.678761660 0.721764080 0.303536100 0.681930460 0.393704740 0.545162490 0.680391490 0.876974490 0.142571700 0.664689080 0.574988720 0.433632730 0.791501730 0.663490310 0.551448130 0.693033880 0.481913650 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) 0.84914705 0.30774579 0.06253533 0.84977456 0.38530701 0.44430910 0.09905065 0.30749965 0.19252782 0.09937209 0.38347133 0.31772132 0.85891942 0.54258953 0.43868031 0.10305668 0.53758196 0.30536962 0.84728737 0.45893749 0.06640736 0.84552579 0.22984043 0.44218767 0.09919965 0.45854704 0.19213271 0.09532913 0.22908379 0.31377536 0.34774136 0.65547335 0.51944067 0.84969762 0.30813578 0.56490533 0.84939207 0.38442695 0.93891335 0.09935707 0.30921448 0.69450731 0.10035473 0.38775022 0.81294177 0.85225075 0.53747028 0.95037541 0.10293738 0.54258693 0.82074469 0.85118558 0.46435809 0.56074129 0.84550576 0.22908052 0.94255168 0.10083655 0.46603933 0.69088748 0.09566383 0.23021481 0.81496305 0.34917945 0.30776645 0.06267330 0.34994531 0.38466573 0.44361656 0.59925187 0.30792944 0.19251349 0.60024553 0.38400542 0.31778595 0.35053135 0.53961216 0.43533189 0.60595975 0.54199706 0.31267091 0.35323937 0.45870622 0.06835157 0.34520973 0.22950129 0.44208810 0.60164447 0.46109482 0.19892386 0.59540143 0.22948079 0.31391777 0.34875267 0.30771055 0.56471629 0.35091629 0.38453660 0.93945927 0.59911085 0.30849363 0.69344934 0.60007675 0.38656022 0.81202220 0.35286138 0.53705059 0.95279664 0.60006621 0.54102417 0.81987200 0.35090945 0.46311075 0.56119606 0.34562720 0.22910731 0.94271473 0.60109348 0.46474839 0.69083504 0.59550695 0.22983735 0.81475439 0.59569643 0.66159713 0.74131858 0.32795950 0.59002433 0.52846015 0.11281729 0.58965338 0.20934049 0.33446627 0.17799448 0.54054086 0.08423281 0.17734583 0.21597837 0.36289411 0.58944429 0.04659318 0.11000495 0.60090678 0.77287785 0.33448283 0.17757934 0.04105614 0.08468144 0.17958713 0.71410740 0.86697266 0.59219343 0.53506209 0.61728406 0.59061737 0.20815308 0.83426003 0.17846097 0.54098456 0.58463889 0.17781204 0.21589817 0.86200765 0.59004895 0.04380487 0.59454297 0.59656500 0.74270110 0.83452798 0.17756202 0.04091872 0.58440410 0.17901426 0.71445834 0.01282772 0.59413279 0.14948884 0.93343810 0.17518674 0.60118225 0.18319487 0.17381009 0.15582808 0.26290068 0.59397656 0.10690495 0.08587706 0.62656782 0.71330800 0.93345749 0.17399127 0.10111565 0.18412001 0.17583918 0.65423964 0.95075564 0.62137245 0.53276570 0.51479265 0.59513693 0.15048245 0.43344707 0.17467079 0.60084252 0.68360049 0.17421971 0.15574814 0.76299308 0.59403621 0.10551448 0.43349706 0.17407472 0.10119236 0.68370721 0.17553864 0.65438612 0.44547662 0.74600001 0.64513506 0.45872081 0.68687163 0.63471916 0.79389637 0.67876166 0.72176408 0.30353610 0.68193046 0.39370474 0.54516249 0.68039149 0.87697449 0.14257170 0.66468908 0.57498872 0.43363273 0.79150173 0.66349031 0.55144813 0.69303388 0.48191365 position of ions in cartesian coordinates (Angst): 6.50709876 7.79403143 0.67771163 6.51190743 9.75836240 4.81509324 0.75903504 7.78779764 2.08647404 0.76149826 9.71187160 3.44322855 6.58198541 13.74173095 4.75409258 0.78973364 13.61490824 3.30936997 6.49284785 11.62314266 0.71967383 6.47934868 5.82098470 4.79210275 0.76017684 11.61325404 2.08219213 0.73051666 5.80182188 3.40046516 2.66477682 16.60064916 5.62931360 6.51131783 7.80390839 6.12202594 6.50897637 9.73607382 10.17524809 0.76138316 7.83122776 7.52655629 0.76902833 9.82023962 8.81006133 6.53088272 13.61207981 10.29946542 0.78881944 13.74166511 8.89462360 6.52272022 11.76042586 6.07689915 6.47919519 5.80173907 10.21467762 0.77272057 11.80300528 7.48732725 0.73308150 5.83046632 8.83196646 2.67579704 7.79455467 0.67920685 2.68166591 9.74212121 4.80758800 4.59212700 7.79868258 2.08631874 4.59974152 9.72539807 3.44392896 2.68615679 13.66632549 4.71780488 4.64353016 13.72672594 3.38849595 2.70690862 11.61728547 0.74074374 2.64537668 5.81239557 4.79102368 4.61046174 11.67777963 2.15578959 4.56262070 5.81187638 3.40200849 2.67252659 7.79313893 6.11997726 2.68910662 9.73885084 10.18116437 4.59104635 7.81297137 7.51509079 4.59844814 9.79010144 8.80009571 2.70401204 13.60145065 10.32570491 4.59836737 13.70208633 8.88516603 2.68905421 11.72883548 6.08182761 2.64857580 5.80241755 10.21644463 4.60623945 11.77031067 7.48675895 4.56342931 5.82090669 8.82970516 4.56488131 16.75574123 8.03386219 2.51318644 14.94307419 5.72706005 0.86453017 14.93367943 2.26867732 2.56304847 4.50792380 5.85798184 0.64548445 4.49149596 2.34061375 2.78089385 14.92838398 0.50494241 0.84297893 15.21868529 8.37587821 2.56317537 4.49740988 0.44493606 0.64892234 4.54825957 7.73896756 6.64369819 14.99800925 5.79860699 4.73030948 14.95809364 2.25580905 6.39301804 4.51973822 5.86279033 4.48014628 4.50330329 2.33974460 6.60565082 14.94369772 0.47472477 4.55604223 15.10872450 8.04884492 6.39507136 4.49697123 0.44344681 4.47834706 4.53375095 7.74277079 0.09830010 15.04712587 1.62004943 7.15302950 4.43681441 6.51516835 1.40384061 4.40194910 1.68874942 2.01463420 15.04316915 1.15855674 0.65808450 15.86858192 7.73030426 7.15317809 4.40653770 1.09581659 1.41093005 4.45333824 7.09016508 7.28573554 15.73700294 5.77372041 3.94490756 15.07255692 1.63081744 3.32154824 4.42374736 6.51148661 5.23849891 4.41232322 1.68788309 5.84689227 15.04467986 1.14348785 3.32193132 4.40865117 1.09664792 5.23931672 4.44572670 7.09175252 3.41373189 18.89334545 6.99149638 3.51522344 17.39584828 6.87861656 6.08370727 17.19045355 7.82194499 2.32602749 17.27070722 4.26668063 4.17763468 17.23173095 9.50400056 1.09254119 16.83404858 6.23130226 3.32297097 20.04573111 7.19041700 4.22580217 17.55191465 5.22262352 -------------------------------------------------------------------------------------------------------- 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 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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 2361 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) : 0.2108615E+04 (-0.1160457E+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 = 23715.85589961 -Hartree energ DENC = -37886.78749881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57183445 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00989282 eigenvalues EBANDS = -531.10225604 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2108.61543928 eV energy without entropy = 2108.62533210 energy(sigma->0) = 2108.61873688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2245149E+04 (-0.2156492E+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 = 23715.85589961 -Hartree energ DENC = -37886.78749881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57183445 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00873114 eigenvalues EBANDS = -2776.26974118 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.53342190 eV energy without entropy = -136.54215304 energy(sigma->0) = -136.53633228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3265413E+03 (-0.3214249E+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 = 23715.85589961 -Hartree energ DENC = -37886.78749881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57183445 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01990776 eigenvalues EBANDS = -3102.78244069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.07476032 eV energy without entropy = -463.05485256 energy(sigma->0) = -463.06812440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1292898E+02 (-0.1288158E+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 = 23715.85589961 -Hartree energ DENC = -37886.78749881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57183445 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01909010 eigenvalues EBANDS = -3115.71224223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.00374420 eV energy without entropy = -475.98465410 energy(sigma->0) = -475.99738083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4667768E+00 (-0.4665337E+00) number of electron 325.9999805 magnetization augmentation part 12.2750923 magnetization Broyden mixing: rms(total) = 0.43249E+01 rms(broyden)= 0.43216E+01 rms(prec ) = 0.45145E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -37886.78749881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.57183445 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01908107 eigenvalues EBANDS = -3116.17902806 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.47052099 eV energy without entropy = -476.45143992 energy(sigma->0) = -476.46416064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2932669E+02 (-0.1483133E+02) number of electron 325.9999805 magnetization augmentation part 9.3711758 magnetization Broyden mixing: rms(total) = 0.27322E+01 rms(broyden)= 0.27292E+01 rms(prec ) = 0.27845E+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 = 23715.85589961 -Hartree energ DENC = -38292.95684215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.18681265 PAW double counting = 19984.52503055 -19315.79675479 entropy T*S EENTRO = 0.02143616 eigenvalues EBANDS = -2700.86128670 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14383047 eV energy without entropy = -447.16526663 energy(sigma->0) = -447.15097586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.2867015E+01 (-0.2335257E+01) number of electron 325.9999830 magnetization augmentation part 8.9667634 magnetization Broyden mixing: rms(total) = 0.12256E+01 rms(broyden)= 0.12251E+01 rms(prec ) = 0.12522E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 1.0764 1.0764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38331.56693312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.84608785 PAW double counting = 27022.53564549 -26353.51482994 entropy T*S EENTRO = -0.04810949 eigenvalues EBANDS = -2663.26644973 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27681513 eV energy without entropy = -444.22870564 energy(sigma->0) = -444.26077863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.3849532E+00 (-0.4091771E+00) number of electron 325.9999816 magnetization augmentation part 9.0946816 magnetization Broyden mixing: rms(total) = 0.61977E+00 rms(broyden)= 0.61889E+00 rms(prec ) = 0.64706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 1.7702 1.0041 0.8309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38340.81969597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.05114616 PAW double counting = 31164.36006039 -30494.91830242 entropy T*S EENTRO = -0.02174741 eigenvalues EBANDS = -2656.28109647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.89186190 eV energy without entropy = -443.87011449 energy(sigma->0) = -443.88461277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2320 total energy-change (2. order) :-0.1031305E+01 (-0.1084967E+01) number of electron 325.9999845 magnetization augmentation part 9.5571077 magnetization Broyden mixing: rms(total) = 0.85310E+00 rms(broyden)= 0.84665E+00 rms(prec ) = 0.96166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 2.2785 0.9487 0.9487 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38367.44352327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.45436087 PAW double counting = 33606.95298805 -32937.39075614 entropy T*S EENTRO = -0.01224618 eigenvalues EBANDS = -2633.22176445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.92316731 eV energy without entropy = -444.91092114 energy(sigma->0) = -444.91908525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1148885E+01 (-0.1131725E+00) number of electron 325.9999816 magnetization augmentation part 9.1637070 magnetization Broyden mixing: rms(total) = 0.33953E+00 rms(broyden)= 0.32746E+00 rms(prec ) = 0.37172E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 2.4331 1.0140 1.0140 0.8484 0.2844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38388.84889479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65203768 PAW double counting = 35057.91431137 -34388.61487578 entropy T*S EENTRO = -0.01140960 eigenvalues EBANDS = -2612.60322461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77428192 eV energy without entropy = -443.76287232 energy(sigma->0) = -443.77047872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2462116E-01 (-0.9873658E-01) number of electron 325.9999826 magnetization augmentation part 9.2185833 magnetization Broyden mixing: rms(total) = 0.88727E-01 rms(broyden)= 0.86682E-01 rms(prec ) = 0.97677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0573 2.3885 1.1011 0.9490 0.9490 0.6763 0.2797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38397.17525073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.29503290 PAW double counting = 35392.41586546 -34723.14383186 entropy T*S EENTRO = -0.05183479 eigenvalues EBANDS = -2604.82741556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.74966076 eV energy without entropy = -443.69782597 energy(sigma->0) = -443.73238250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3320521E-02 (-0.7895193E-02) number of electron 325.9999824 magnetization augmentation part 9.1912061 magnetization Broyden mixing: rms(total) = 0.80862E-01 rms(broyden)= 0.80566E-01 rms(prec ) = 0.87240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1279 2.3157 1.9495 0.8752 0.8752 0.8010 0.8010 0.2780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38395.26153507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.26927449 PAW double counting = 35269.78508667 -34600.43965590 entropy T*S EENTRO = -0.03919070 eigenvalues EBANDS = -2606.80473458 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75298128 eV energy without entropy = -443.71379058 energy(sigma->0) = -443.73991772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.8433636E-02 (-0.5297080E-02) number of electron 325.9999827 magnetization augmentation part 9.2359947 magnetization Broyden mixing: rms(total) = 0.91125E-01 rms(broyden)= 0.90265E-01 rms(prec ) = 0.10471E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1947 2.5607 2.5607 0.9453 0.9453 0.8037 0.7325 0.7325 0.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38395.09749589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.31344346 PAW double counting = 35134.44607863 -34465.02973945 entropy T*S EENTRO = -0.05368842 eigenvalues EBANDS = -2607.07778706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76141492 eV energy without entropy = -443.70772650 energy(sigma->0) = -443.74351878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.9246199E-04 (-0.4934810E-02) number of electron 325.9999823 magnetization augmentation part 9.1918226 magnetization Broyden mixing: rms(total) = 0.65828E-01 rms(broyden)= 0.64448E-01 rms(prec ) = 0.73913E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1387 2.5201 2.5201 0.9324 0.9324 0.8638 0.8211 0.8211 0.2765 0.5609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38393.88983583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.34946040 PAW double counting = 35014.80282217 -34345.34829522 entropy T*S EENTRO = -0.03515595 eigenvalues EBANDS = -2608.37827676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76150738 eV energy without entropy = -443.72635143 energy(sigma->0) = -443.74978873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.1635728E-02 (-0.6288217E-03) number of electron 325.9999824 magnetization augmentation part 9.2113845 magnetization Broyden mixing: rms(total) = 0.13902E-01 rms(broyden)= 0.13553E-01 rms(prec ) = 0.17115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.7157 2.5969 0.9627 0.9627 1.0069 0.9386 0.9386 0.2765 0.6528 0.6528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38393.91873274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36656805 PAW double counting = 35018.14836344 -34348.68942175 entropy T*S EENTRO = -0.04349848 eigenvalues EBANDS = -2608.36092399 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.75987165 eV energy without entropy = -443.71637318 energy(sigma->0) = -443.74537216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3161772E-02 (-0.2235057E-03) number of electron 325.9999824 magnetization augmentation part 9.2126252 magnetization Broyden mixing: rms(total) = 0.12903E-01 rms(broyden)= 0.12900E-01 rms(prec ) = 0.15838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 2.8036 2.4414 1.4966 0.9620 0.9620 0.9494 0.9494 0.7511 0.7511 0.2765 0.5747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38393.42713157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38877486 PAW double counting = 34988.82692298 -34319.35854102 entropy T*S EENTRO = -0.04305285 eigenvalues EBANDS = -2608.88777965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76303343 eV energy without entropy = -443.71998058 energy(sigma->0) = -443.74868248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1715206E-02 (-0.6690580E-04) number of electron 325.9999824 magnetization augmentation part 9.2151876 magnetization Broyden mixing: rms(total) = 0.52349E-02 rms(broyden)= 0.51274E-02 rms(prec ) = 0.74866E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1990 2.8251 2.1702 2.1702 1.0051 1.0051 1.0304 1.0304 0.2765 0.7777 0.7777 0.7275 0.5924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38393.14254406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40309652 PAW double counting = 34990.40499314 -34320.94302591 entropy T*S EENTRO = -0.04432161 eigenvalues EBANDS = -2609.18072052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76474863 eV energy without entropy = -443.72042702 energy(sigma->0) = -443.74997476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2053315E-02 (-0.3893146E-04) number of electron 325.9999824 magnetization augmentation part 9.2151003 magnetization Broyden mixing: rms(total) = 0.41459E-02 rms(broyden)= 0.41446E-02 rms(prec ) = 0.58457E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 3.6760 2.3414 2.3414 1.0126 1.0126 1.0442 1.0442 0.2765 0.9668 0.7616 0.7616 0.7849 0.5773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38392.75792609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40961087 PAW double counting = 34996.46083884 -34327.00532833 entropy T*S EENTRO = -0.04396755 eigenvalues EBANDS = -2609.56780350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76680195 eV energy without entropy = -443.72283440 energy(sigma->0) = -443.75214610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2420435E-02 (-0.5922390E-04) number of electron 325.9999825 magnetization augmentation part 9.2177436 magnetization Broyden mixing: rms(total) = 0.57878E-02 rms(broyden)= 0.57336E-02 rms(prec ) = 0.67058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2494 3.5220 2.3764 2.3764 1.1807 1.1807 1.0033 1.0033 0.2765 0.8784 0.8784 0.7627 0.7627 0.5869 0.7036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38392.11104120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41014807 PAW double counting = 34984.85870070 -34315.40168656 entropy T*S EENTRO = -0.04482954 eigenvalues EBANDS = -2610.21828765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76922238 eV energy without entropy = -443.72439284 energy(sigma->0) = -443.75427920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.5822605E-03 (-0.1341487E-04) number of electron 325.9999824 magnetization augmentation part 9.2165598 magnetization Broyden mixing: rms(total) = 0.21467E-02 rms(broyden)= 0.21107E-02 rms(prec ) = 0.26855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 4.4071 2.4725 2.2407 2.2407 1.0354 1.0354 0.2765 1.0399 1.0399 0.8680 0.8680 0.8034 0.5771 0.6921 0.6921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.91010314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40679657 PAW double counting = 34990.97261941 -34321.51665062 entropy T*S EENTRO = -0.04414821 eigenvalues EBANDS = -2610.41609247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.76980464 eV energy without entropy = -443.72565643 energy(sigma->0) = -443.75508857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1049705E-02 (-0.1617700E-04) number of electron 325.9999825 magnetization augmentation part 9.2168653 magnetization Broyden mixing: rms(total) = 0.21888E-02 rms(broyden)= 0.21864E-02 rms(prec ) = 0.25421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 5.5602 2.7776 2.4291 1.8106 0.9993 0.9993 1.0615 1.0615 0.9567 0.9567 0.2765 0.7581 0.7581 0.5755 0.6735 0.6735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.49415587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40482557 PAW double counting = 34997.99952969 -34328.54368060 entropy T*S EENTRO = -0.04433816 eigenvalues EBANDS = -2610.83080879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77085435 eV energy without entropy = -443.72651619 energy(sigma->0) = -443.75607496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1400 total energy-change (2. order) :-0.2605485E-03 (-0.3740244E-05) number of electron 325.9999824 magnetization augmentation part 9.2162046 magnetization Broyden mixing: rms(total) = 0.83650E-03 rms(broyden)= 0.82557E-03 rms(prec ) = 0.97425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 6.1624 2.8608 2.2798 2.0921 1.1005 1.1005 1.1440 1.1440 0.2765 0.9918 0.9918 0.8641 0.7979 0.7979 0.5772 0.6527 0.6527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.36408382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40538408 PAW double counting = 35000.75269478 -34331.29855221 entropy T*S EENTRO = -0.04414734 eigenvalues EBANDS = -2610.96018421 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77111490 eV energy without entropy = -443.72696756 energy(sigma->0) = -443.75639912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.1542328E-03 (-0.3656389E-05) number of electron 325.9999824 magnetization augmentation part 9.2161244 magnetization Broyden mixing: rms(total) = 0.78307E-03 rms(broyden)= 0.78019E-03 rms(prec ) = 0.87184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 6.6470 3.0490 2.4125 2.2006 1.2825 1.2825 0.9860 0.9860 0.9878 0.9878 0.2765 1.0117 0.7794 0.7794 0.7335 0.5771 0.6513 0.6513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.22809088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40290859 PAW double counting = 34999.64887753 -34330.19479345 entropy T*S EENTRO = -0.04412643 eigenvalues EBANDS = -2611.09381830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77126913 eV energy without entropy = -443.72714269 energy(sigma->0) = -443.75656032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1112 total energy-change (2. order) :-0.8056862E-04 (-0.6095971E-06) number of electron 325.9999824 magnetization augmentation part 9.2159749 magnetization Broyden mixing: rms(total) = 0.10161E-02 rms(broyden)= 0.10133E-02 rms(prec ) = 0.11400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 7.1187 3.0044 2.3635 2.3635 1.8070 1.0456 1.0456 0.2765 0.9821 0.9821 1.0222 1.0042 1.0042 0.7934 0.7934 0.5755 0.7046 0.7046 0.7071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.16098969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40267652 PAW double counting = 35000.72812907 -34331.27392021 entropy T*S EENTRO = -0.04405186 eigenvalues EBANDS = -2611.16096734 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77134970 eV energy without entropy = -443.72729784 energy(sigma->0) = -443.75666574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.4433289E-04 (-0.8106740E-06) number of electron 325.9999824 magnetization augmentation part 9.2161585 magnetization Broyden mixing: rms(total) = 0.26557E-03 rms(broyden)= 0.25498E-03 rms(prec ) = 0.30268E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4948 7.2907 2.9215 2.6224 2.6224 1.8267 0.9946 0.9946 1.0514 1.0514 0.2765 0.9950 0.9950 0.9768 0.9768 0.8280 0.7679 0.7679 0.5751 0.6805 0.6805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.10986206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40272062 PAW double counting = 35000.06756251 -34330.61298987 entropy T*S EENTRO = -0.04416611 eigenvalues EBANDS = -2611.21243292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77139403 eV energy without entropy = -443.72722792 energy(sigma->0) = -443.75667199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2489176E-04 (-0.3222292E-06) number of electron 325.9999824 magnetization augmentation part 9.2163467 magnetization Broyden mixing: rms(total) = 0.54373E-03 rms(broyden)= 0.54033E-03 rms(prec ) = 0.61576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5039 7.4437 3.1038 2.4928 2.4928 1.9444 1.3918 1.3918 1.0352 1.0352 0.2765 0.9741 0.9741 0.9498 0.9498 0.7917 0.7917 0.8372 0.5757 0.7725 0.6786 0.6786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.06370213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40191401 PAW double counting = 34999.55116370 -34330.09623621 entropy T*S EENTRO = -0.04422700 eigenvalues EBANDS = -2611.25810510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77141892 eV energy without entropy = -443.72719192 energy(sigma->0) = -443.75667659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1283785E-04 (-0.1603990E-06) number of electron 325.9999824 magnetization augmentation part 9.2162313 magnetization Broyden mixing: rms(total) = 0.20286E-03 rms(broyden)= 0.20053E-03 rms(prec ) = 0.22528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 7.6001 3.5893 2.5887 2.5887 1.6479 1.6479 1.0325 1.0325 0.2765 1.1644 0.9592 0.9592 0.9758 0.9758 1.0029 1.0029 0.7658 0.7658 0.8034 0.5757 0.6704 0.6704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.03929698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40190492 PAW double counting = 34999.70293460 -34330.24825293 entropy T*S EENTRO = -0.04417057 eigenvalues EBANDS = -2611.28232460 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77143176 eV energy without entropy = -443.72726119 energy(sigma->0) = -443.75670824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1042753E-04 (-0.9764818E-07) number of electron 325.9999824 magnetization augmentation part 9.2161965 magnetization Broyden mixing: rms(total) = 0.12732E-03 rms(broyden)= 0.12626E-03 rms(prec ) = 0.14204E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 7.6416 3.8467 2.7186 2.3007 1.9548 1.3140 1.3140 1.0838 1.0838 0.2765 1.2696 1.2696 0.9854 0.9854 1.0466 1.0466 0.7840 0.7840 0.5756 0.7670 0.7670 0.6781 0.6781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38391.01451339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40176637 PAW double counting = 34999.62490126 -34330.17029014 entropy T*S EENTRO = -0.04415474 eigenvalues EBANDS = -2611.30692535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77144219 eV energy without entropy = -443.72728744 energy(sigma->0) = -443.75672394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5449780E-05 (-0.6249925E-07) number of electron 325.9999824 magnetization augmentation part 9.2161965 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23715.85589961 -Hartree energ DENC = -38390.99720684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40189184 PAW double counting = 34999.72965370 -34330.27507286 entropy T*S EENTRO = -0.04414710 eigenvalues EBANDS = -2611.32434019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.77144764 eV energy without entropy = -443.72730054 energy(sigma->0) = -443.75673194 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.7369 2 -89.7686 3 -89.7324 4 -89.7492 5 -89.9049 6 -89.8709 7 -89.6230 8 -90.0786 9 -89.6249 10 -90.0710 11 -90.8388 12 -89.7071 13 -89.7655 14 -89.7347 15 -89.8426 16 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50710 7.79403 0.67771 0.002701 0.001859 0.036282 6.51191 9.75836 4.81509 -0.002132 0.007682 0.007296 0.75904 7.78780 2.08647 0.004633 0.000006 -0.027653 0.76150 9.71187 3.44323 -0.007354 0.009573 -0.007491 6.58199 13.74173 4.75409 0.041110 -0.340799 -0.408550 0.78973 13.61491 3.30937 -0.020970 -0.064598 0.175949 6.49285 11.62314 0.71967 0.009103 0.043291 0.005774 6.47935 5.82098 4.79210 -0.000408 -0.002722 -0.026815 0.76018 11.61325 2.08219 0.010322 0.006893 -0.012672 0.73052 5.80182 3.40047 -0.001037 -0.001794 0.025923 2.66478 16.60065 5.62931 -1.701503 0.651233 1.205797 6.51132 7.80391 6.12203 0.003696 -0.006800 0.028630 6.50898 9.73607 10.17525 -0.011699 0.008778 0.004279 0.76138 7.83123 7.52656 0.004350 0.006436 -0.034725 0.76903 9.82024 8.81006 0.001807 -0.001849 0.004789 6.53088 13.61208 10.29947 -0.015438 -0.098144 -0.204958 0.78882 13.74167 8.89462 -0.107579 -1.478847 0.782951 6.52272 11.76043 6.07690 -0.006943 -0.022255 0.004792 6.47920 5.80174 10.21468 0.004938 -0.006215 -0.019177 0.77272 11.80301 7.48733 -0.016918 0.028213 -0.015090 0.73308 5.83047 8.83197 0.000567 -0.007601 0.020189 2.67580 7.79455 0.67921 0.003251 0.003627 0.038946 2.68167 9.74212 4.80759 0.000503 0.018384 -0.023787 4.59213 7.79868 2.08632 0.001021 0.012429 -0.036524 4.59974 9.72540 3.44393 0.005895 0.016169 0.008370 2.68616 13.66633 4.71780 0.024062 -0.641153 -0.687084 4.64353 13.72673 3.38850 0.084241 -0.372893 0.097210 2.70691 11.61729 0.74074 -0.004026 0.037666 0.011602 2.64538 5.81240 4.79102 0.002960 -0.002882 -0.035433 4.61046 11.67778 2.15579 -0.022581 -0.024343 0.007276 4.56262 5.81188 3.40201 0.005385 -0.007531 0.032517 2.67253 7.79314 6.11998 0.001947 0.011617 0.042215 2.68911 9.73885 10.18116 0.003210 0.005484 0.002602 4.59105 7.81297 7.51509 0.006783 -0.000264 -0.031984 4.59845 9.79010 8.80010 -0.005278 0.012622 0.022749 2.70401 13.60145 10.32570 -0.064688 -0.078674 -0.220891 4.59837 13.70209 8.88517 0.039981 -0.262664 0.339901 2.68905 11.72884 6.08183 0.029081 -0.011140 0.043720 2.64858 5.80242 10.21644 0.004090 -0.008543 -0.022137 4.60624 11.77031 7.48676 -0.003116 0.015991 -0.009432 4.56343 5.82091 8.82971 0.001247 -0.004451 0.021136 4.56488 16.75574 8.03386 1.091230 -0.678026 0.926211 2.51319 14.94307 5.72706 1.105134 1.249717 -0.137005 0.86453 14.93368 2.26868 0.027160 0.056982 -0.003515 2.56305 4.50792 5.85798 0.000984 0.002844 0.003682 0.64548 4.49150 2.34061 -0.001786 -0.001999 -0.005033 2.78089 14.92838 0.50494 0.049449 0.081285 0.063977 0.84298 15.21869 8.37588 0.675134 0.060692 1.133839 2.56318 4.49741 0.44494 -0.002281 -0.002376 0.003987 0.64892 4.54826 7.73897 -0.002255 0.002438 -0.007613 6.64370 14.99801 5.79861 -0.171183 0.247996 0.295159 4.73031 14.95809 2.25581 -0.062542 0.232678 0.133262 6.39302 4.51974 5.86279 0.000168 -0.000630 0.001985 4.48015 4.50330 2.33974 -0.001008 0.001699 -0.003440 6.60565 14.94370 0.47472 -0.006547 0.070821 0.068365 4.55604 15.10872 8.04884 -0.147285 0.386385 -0.229234 6.39507 4.49697 0.44345 -0.001910 0.000407 0.003314 4.47835 4.53375 7.74277 -0.001347 -0.002403 -0.006083 0.09830 15.04713 1.62005 -0.011298 -0.017402 -0.002564 7.15303 4.43681 6.51517 0.002190 0.001223 -0.000454 1.40384 4.40195 1.68875 0.003508 0.000403 -0.000666 2.01463 15.04317 1.15856 -0.012702 -0.019462 -0.019056 0.65808 15.86858 7.73030 -0.441029 1.427171 -1.704299 7.15318 4.40654 1.09582 0.003139 -0.001011 -0.001418 1.41093 4.45334 7.09017 0.001774 -0.000994 0.001094 7.28574 15.73700 5.77372 0.110436 0.109592 -0.141177 3.94491 15.07256 1.63082 -0.050888 -0.028175 -0.053281 3.32155 4.42375 6.51149 0.006090 0.000142 -0.000261 5.23850 4.41232 1.68788 0.002420 0.000736 -0.000705 5.84689 15.04468 1.14349 0.045138 -0.007070 -0.059639 3.32193 4.40865 1.09665 0.000397 0.001916 -0.000194 5.23932 4.44573 7.09175 0.003449 -0.002709 -0.000502 3.41373 18.89335 6.99150 -0.469513 3.112051 0.691560 3.51522 17.39585 6.87862 -0.733854 0.594609 1.751105 6.08371 17.19045 7.82194 -0.069200 0.118115 -0.156114 2.32603 17.27071 4.26668 -1.509218 -0.214528 -2.377081 4.17763 17.23173 9.50400 -0.188024 0.092577 -0.060864 1.09254 16.83405 6.23130 -0.035210 -0.043012 0.207147 3.32297 20.04573 7.19042 0.332594 -3.518106 -0.620575 4.22580 17.55191 5.22262 2.153471 -0.766365 -0.840408 ----------------------------------------------------------------------------------- total drift: 0.059691 -0.033976 0.085539 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.7714476364 eV energy without entropy= -443.7273005356 energy(sigma->0) = -443.75673194 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.928 0.173 1.804 6 0.709 0.929 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.613 0.928 0.486 2.027 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.715 0.914 0.152 1.780 17 0.704 0.931 0.212 1.846 18 0.726 0.919 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.915 0.054 1.696 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.061 1.714 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.931 0.173 1.810 27 0.709 0.917 0.152 1.779 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.727 0.928 0.057 1.712 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.714 0.916 0.153 1.782 37 0.706 0.907 0.169 1.782 38 0.725 0.924 0.057 1.706 39 0.706 0.918 0.149 1.773 40 0.724 0.918 0.055 1.698 41 0.706 0.916 0.149 1.770 42 0.631 0.964 0.491 2.086 43 1.246 2.952 0.006 4.204 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.230 3.030 0.008 4.268 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.958 0.009 4.208 52 1.246 2.943 0.009 4.198 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.972 0.005 4.213 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 0.136 0.006 0.000 0.142 63 0.155 0.007 0.001 0.162 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 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.101 0.003 0.000 0.105 74 1.025 2.062 0.010 3.097 75 1.474 3.751 0.006 5.231 76 1.476 3.773 0.007 5.256 77 1.475 3.746 0.006 5.228 78 1.470 3.753 0.004 5.226 79 1.475 3.678 0.003 5.156 80 1.497 3.646 0.005 5.148 -------------------------------------------------- tot 61.80 110.47 5.09 177.36 total amount of memory used by VASP MPI-rank0 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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): 805.591 User time (sec): 803.775 System time (sec): 1.816 Elapsed time (sec): 805.744 Maximum memory used (kb): 1596644. Average memory used (kb): N/A Minor page faults: 170939 Major page faults: 0 Voluntary context switches: 8851