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 16:17:50 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- 25 2.35 12 2.35 4 2.35 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.439- 51 1.65 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.846 0.230 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 2.35 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.349 0.662 0.518- 76 1.62 43 1.68 80 1.72 78 1.73 74 1.73 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.100 0.309 0.694- 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 2.39 16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39 17 0.102 0.542 0.822- 48 1.63 16 2.37 36 2.38 20 2.39 18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 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 2.39 17 2.39 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 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- 25 2.35 4 2.36 32 2.36 38 2.38 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 0.354 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 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 0.460 0.198- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39 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 2.37 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.593 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.69 43 0.357 0.596 0.516- 26 1.62 11 1.68 44 0.113 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.116 0.604 0.779- 63 0.98 17 1.63 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.868 0.592 0.536- 66 0.99 5 1.65 52 0.615 0.591 0.211- 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 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.745- 37 1.63 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 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.092 0.625 0.706- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.622 0.528- 51 0.99 67 0.515 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.440 0.751 0.653- 79 0.98 74 0.441 0.688 0.651- 42 1.69 11 1.73 75 0.790 0.679 0.720- 42 1.60 76 0.275 0.680 0.385- 11 1.62 77 0.548 0.680 0.883- 42 1.59 78 0.140 0.665 0.578- 11 1.73 79 0.436 0.790 0.660- 73 0.98 80 0.558 0.676 0.470- 11 1.72 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) 0.849321760 0.307768890 0.062655400 0.849892420 0.385231140 0.444377970 0.099226540 0.307496670 0.192616570 0.099212390 0.383518640 0.317659280 0.858491220 0.542188160 0.438553230 0.104360040 0.537933170 0.306281380 0.848161190 0.458852130 0.066295180 0.845628240 0.229820920 0.442183730 0.099607150 0.458672270 0.192714170 0.095398850 0.229076410 0.313723420 0.348916310 0.661815890 0.517981660 0.849796320 0.308064490 0.564973150 0.849539820 0.384414510 0.939045130 0.099525840 0.309216660 0.694438440 0.100255330 0.387701170 0.813077060 0.851621320 0.537213330 0.950668180 0.102023110 0.542297840 0.822182500 0.850903360 0.464260560 0.560473010 0.845640530 0.229093510 0.942584080 0.100592610 0.466273980 0.691158900 0.095769210 0.230216210 0.814919580 0.349303550 0.307786670 0.062760960 0.349759680 0.385214530 0.443579170 0.599378530 0.307951210 0.192574680 0.600382280 0.383850840 0.318218890 0.354335690 0.542127720 0.435143910 0.606716050 0.540437490 0.310454990 0.352981220 0.458825820 0.068265590 0.345344820 0.229558640 0.441988880 0.602144110 0.460278870 0.197570990 0.595565570 0.229513590 0.313884520 0.348954910 0.307911200 0.564695830 0.350710890 0.384625880 0.939728140 0.599254740 0.308528500 0.693572570 0.600036860 0.386575940 0.812318030 0.352023830 0.536948400 0.952627930 0.600181130 0.540785370 0.820893270 0.351045400 0.464605430 0.560892000 0.345785890 0.229093560 0.942718900 0.601139010 0.464717440 0.691367960 0.595633390 0.229827250 0.814679070 0.593273370 0.661453420 0.745683560 0.357075990 0.595698530 0.516075290 0.112678490 0.589452410 0.209145350 0.334614300 0.178085970 0.540524260 0.084297090 0.177342570 0.215946000 0.363886730 0.589192440 0.046603200 0.115941250 0.603919680 0.779249410 0.334522410 0.177576220 0.041072080 0.084667210 0.179621680 0.714000210 0.867874090 0.591832190 0.536277480 0.615281900 0.591226880 0.211465130 0.834375120 0.178431550 0.540911340 0.584742270 0.177846450 0.215911350 0.861440160 0.589845360 0.043856970 0.597272860 0.596248790 0.744639340 0.834589310 0.177578090 0.040915620 0.584478850 0.178989930 0.714412540 0.012587860 0.594040840 0.149585850 0.933539940 0.175202060 0.601153610 0.183301790 0.173805800 0.155814020 0.263426150 0.593952690 0.106365530 0.091888970 0.625148240 0.705718380 0.933568970 0.173968350 0.101064330 0.184213200 0.175839990 0.654233690 0.948695540 0.621892070 0.528273090 0.514564450 0.594952530 0.151782810 0.433668350 0.174691560 0.600769600 0.683686660 0.174242400 0.155745300 0.762846960 0.594351400 0.105159290 0.433540370 0.174091420 0.101217300 0.683824020 0.175495390 0.654377230 0.439784080 0.751389640 0.653137540 0.441133880 0.687825960 0.650940840 0.789504470 0.679343470 0.719960870 0.274629350 0.679623330 0.384774550 0.548121390 0.679688760 0.882754120 0.140396880 0.664812080 0.578034710 0.435575690 0.789908940 0.659952030 0.557971270 0.675534290 0.470249230 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) 0.84932176 0.30776889 0.06265540 0.84989242 0.38523114 0.44437797 0.09922654 0.30749667 0.19261657 0.09921239 0.38351864 0.31765928 0.85849122 0.54218816 0.43855323 0.10436004 0.53793317 0.30628138 0.84816119 0.45885213 0.06629518 0.84562824 0.22982092 0.44218373 0.09960715 0.45867227 0.19271417 0.09539885 0.22907641 0.31372342 0.34891631 0.66181589 0.51798166 0.84979632 0.30806449 0.56497315 0.84953982 0.38441451 0.93904513 0.09952584 0.30921666 0.69443844 0.10025533 0.38770117 0.81307706 0.85162132 0.53721333 0.95066818 0.10202311 0.54229784 0.82218250 0.85090336 0.46426056 0.56047301 0.84564053 0.22909351 0.94258408 0.10059261 0.46627398 0.69115890 0.09576921 0.23021621 0.81491958 0.34930355 0.30778667 0.06276096 0.34975968 0.38521453 0.44357917 0.59937853 0.30795121 0.19257468 0.60038228 0.38385084 0.31821889 0.35433569 0.54212772 0.43514391 0.60671605 0.54043749 0.31045499 0.35298122 0.45882582 0.06826559 0.34534482 0.22955864 0.44198888 0.60214411 0.46027887 0.19757099 0.59556557 0.22951359 0.31388452 0.34895491 0.30791120 0.56469583 0.35071089 0.38462588 0.93972814 0.59925474 0.30852850 0.69357257 0.60003686 0.38657594 0.81231803 0.35202383 0.53694840 0.95262793 0.60018113 0.54078537 0.82089327 0.35104540 0.46460543 0.56089200 0.34578589 0.22909356 0.94271890 0.60113901 0.46471744 0.69136796 0.59563339 0.22982725 0.81467907 0.59327337 0.66145342 0.74568356 0.35707599 0.59569853 0.51607529 0.11267849 0.58945241 0.20914535 0.33461430 0.17808597 0.54052426 0.08429709 0.17734257 0.21594600 0.36388673 0.58919244 0.04660320 0.11594125 0.60391968 0.77924941 0.33452241 0.17757622 0.04107208 0.08466721 0.17962168 0.71400021 0.86787409 0.59183219 0.53627748 0.61528190 0.59122688 0.21146513 0.83437512 0.17843155 0.54091134 0.58474227 0.17784645 0.21591135 0.86144016 0.58984536 0.04385697 0.59727286 0.59624879 0.74463934 0.83458931 0.17757809 0.04091562 0.58447885 0.17898993 0.71441254 0.01258786 0.59404084 0.14958585 0.93353994 0.17520206 0.60115361 0.18330179 0.17380580 0.15581402 0.26342615 0.59395269 0.10636553 0.09188897 0.62514824 0.70571838 0.93356897 0.17396835 0.10106433 0.18421320 0.17583999 0.65423369 0.94869554 0.62189207 0.52827309 0.51456445 0.59495253 0.15178281 0.43366835 0.17469156 0.60076960 0.68368666 0.17424240 0.15574530 0.76284696 0.59435140 0.10515929 0.43354037 0.17409142 0.10121730 0.68382402 0.17549539 0.65437723 0.43978408 0.75138964 0.65313754 0.44113388 0.68782596 0.65094084 0.78950447 0.67934347 0.71996087 0.27462935 0.67962333 0.38477455 0.54812139 0.67968876 0.88275412 0.14039688 0.66481208 0.57803471 0.43557569 0.78990894 0.65995203 0.55797127 0.67553429 0.47024923 position of ions in cartesian coordinates (Angst): 6.50843758 7.79461646 0.67901286 6.51281060 9.75644090 4.81583960 0.76038290 7.78772216 2.08743585 0.76027447 9.71306978 3.44255621 6.57870407 13.73156578 4.75271538 0.79972142 13.62380305 3.31925095 6.49954402 11.62098081 0.71845810 6.48013377 5.82049058 4.79206005 0.76329955 11.61642564 2.08849357 0.73105093 5.80163497 3.39990227 2.67378058 16.76128159 5.61350192 6.51207418 7.80210289 6.12276092 6.51010859 9.73575876 10.17667623 0.76267646 7.83128297 7.52580993 0.76826662 9.81899737 8.81152750 6.52605934 13.60557224 10.30263824 0.78181329 13.73434356 8.91020552 6.52055754 11.75795579 6.07399173 6.48022795 5.80206805 10.21502875 0.77085123 11.80894807 7.49026870 0.73388903 5.83050178 8.83149537 2.67674803 7.79506676 0.68015684 2.68024340 9.75602023 4.80718280 4.59309761 7.79923393 2.08698188 4.60078945 9.72148314 3.44862085 2.71530983 13.73003506 4.71576769 4.64932576 13.68722796 3.36448144 2.70493039 11.62031448 0.73981195 2.64641189 5.81384803 4.78994841 4.61429053 11.65711472 2.14112819 4.56387852 5.81270708 3.40164815 2.67407637 7.79822063 6.11975553 2.68753262 9.74111196 10.18407818 4.59214900 7.81385450 7.51642627 4.59814246 9.79049957 8.80330169 2.69759381 13.59886257 10.32387656 4.59924802 13.69603844 8.89623380 2.69009600 11.76669004 6.07853244 2.64979185 5.80206932 10.21648983 4.60658835 11.76952683 7.49253434 4.56439823 5.82065090 8.82888890 4.54631316 16.75210161 8.08116662 2.73630902 15.08678011 5.59284210 0.86346654 14.92858963 2.26656254 2.56418284 4.51024089 5.85780194 0.64597703 4.49141340 2.34026295 2.78850040 14.92200557 0.50505100 0.88846939 15.29499060 8.44492846 2.56347868 4.49733086 0.44510881 0.64881330 4.54913459 7.73780592 6.65060594 14.98886041 5.81177848 4.71496673 14.97353021 2.29170259 6.39389998 4.51899312 5.86199683 4.48093849 4.50417476 2.33988744 6.60130209 14.93854156 0.47528939 4.57696165 15.10071611 8.06985013 6.39554134 4.49737822 0.44341321 4.47891988 4.53313477 7.74227444 0.09646203 15.04479712 1.62110075 7.15380991 4.43720241 6.51485797 1.40465995 4.40184045 1.68859705 2.01866093 15.04256462 1.15271090 0.70415437 15.83262936 7.64805357 7.15403237 4.40595723 1.09526042 1.41164417 4.45335875 7.09010060 7.26994879 15.75016294 5.72503283 3.94315884 15.06788677 1.64490978 3.32324393 4.42427339 6.51069636 5.23915924 4.41289787 1.68785231 5.84577254 15.05266243 1.13963857 3.32226321 4.40907412 1.09691820 5.24021185 4.44463135 7.09165618 3.37010938 19.02984430 7.07822134 3.38045304 17.42001783 7.05441513 6.05005170 17.20518859 7.80240314 2.10451217 17.21227638 4.16990184 4.20030902 17.21393347 9.56663591 1.07587533 16.83716370 6.26431244 3.33786007 20.00539180 7.15207174 4.27578964 17.10871654 5.09621317 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2355 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2104259E+04 (-0.1160500E+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 = 23867.53456249 -Hartree energ DENC = -38040.26604253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27954798 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00379403 eigenvalues EBANDS = -533.38067354 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2104.25854132 eV energy without entropy = 2104.25474729 energy(sigma->0) = 2104.25727664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2245609E+04 (-0.2155724E+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 = 23867.53456249 -Hartree energ DENC = -38040.26604253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27954798 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01323651 eigenvalues EBANDS = -2778.99905275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.35039541 eV energy without entropy = -141.36363192 energy(sigma->0) = -141.35480758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3252886E+03 (-0.3220698E+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 = 23867.53456249 -Hartree energ DENC = -38040.26604253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27954798 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02108041 eigenvalues EBANDS = -3104.25336306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.63902264 eV energy without entropy = -466.61794224 energy(sigma->0) = -466.63199584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1228242E+02 (-0.1223226E+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 = 23867.53456249 -Hartree energ DENC = -38040.26604253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27954798 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02361122 eigenvalues EBANDS = -3116.53325385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.92144424 eV energy without entropy = -478.89783302 energy(sigma->0) = -478.91357383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4610131E+00 (-0.4607836E+00) number of electron 325.9999870 magnetization augmentation part 12.2295687 magnetization Broyden mixing: rms(total) = 0.42848E+01 rms(broyden)= 0.42814E+01 rms(prec ) = 0.44722E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38040.26604253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27954798 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02369049 eigenvalues EBANDS = -3116.99418767 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.38245733 eV energy without entropy = -479.35876685 energy(sigma->0) = -479.37456051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3172842E+02 (-0.1441544E+02) number of electron 325.9999877 magnetization augmentation part 9.4447805 magnetization Broyden mixing: rms(total) = 0.27080E+01 rms(broyden)= 0.27060E+01 rms(prec ) = 0.27647E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9095 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38447.12211153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.63884676 PAW double counting = 19920.81818748 -19251.89978684 entropy T*S EENTRO = 0.01593436 eigenvalues EBANDS = -2698.52154556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.65403863 eV energy without entropy = -447.66997299 energy(sigma->0) = -447.65935008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3371369E+00 (-0.4306822E+01) number of electron 325.9999881 magnetization augmentation part 9.1340461 magnetization Broyden mixing: rms(total) = 0.13520E+01 rms(broyden)= 0.13500E+01 rms(prec ) = 0.14201E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0024 1.2042 0.8005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38498.14979810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.64568255 PAW double counting = 26933.19362169 -26264.27970832 entropy T*S EENTRO = -0.01319534 eigenvalues EBANDS = -2651.80421475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.99117557 eV energy without entropy = -447.97798023 energy(sigma->0) = -447.98677713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.9082743E+00 (-0.7788907E+00) number of electron 325.9999877 magnetization augmentation part 9.0146285 magnetization Broyden mixing: rms(total) = 0.99181E+00 rms(broyden)= 0.98907E+00 rms(prec ) = 0.10687E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0227 1.2839 1.2839 0.5003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38506.74480399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.29851319 PAW double counting = 30921.72335714 -30252.47813292 entropy T*S EENTRO = 0.00477840 eigenvalues EBANDS = -2645.30304979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.08290127 eV energy without entropy = -447.08767967 energy(sigma->0) = -447.08449407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.9727534E+00 (-0.9649510E+00) number of electron 325.9999882 magnetization augmentation part 9.4404545 magnetization Broyden mixing: rms(total) = 0.56567E+00 rms(broyden)= 0.56094E+00 rms(prec ) = 0.65435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1442 2.2340 0.9642 0.9642 0.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38521.42303843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.53915269 PAW double counting = 32949.60317057 -32280.14247916 entropy T*S EENTRO = -0.00128170 eigenvalues EBANDS = -2631.10210857 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11014790 eV energy without entropy = -446.10886620 energy(sigma->0) = -446.10972066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.2140109E+00 (-0.9586507E-01) number of electron 325.9999876 magnetization augmentation part 9.0854521 magnetization Broyden mixing: rms(total) = 0.64309E+00 rms(broyden)= 0.63839E+00 rms(prec ) = 0.72588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 2.2778 1.0471 1.0471 0.6759 0.3399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38552.25230329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64266929 PAW double counting = 35099.25745014 -34430.04366763 entropy T*S EENTRO = 0.01715010 eigenvalues EBANDS = -2603.36189413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.32415883 eV energy without entropy = -446.34130893 energy(sigma->0) = -446.32987553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6519885E+00 (-0.1541904E+00) number of electron 325.9999879 magnetization augmentation part 9.1694472 magnetization Broyden mixing: rms(total) = 0.16944E+00 rms(broyden)= 0.16798E+00 rms(prec ) = 0.18828E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0764 2.2877 1.3022 0.8781 0.8177 0.8177 0.3549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.99356967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89163989 PAW double counting = 35100.28120637 -34430.97179532 entropy T*S EENTRO = -0.05809387 eigenvalues EBANDS = -2598.23799441 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67217032 eV energy without entropy = -445.61407645 energy(sigma->0) = -445.65280570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2100242E-01 (-0.2688387E-01) number of electron 325.9999880 magnetization augmentation part 9.2536238 magnetization Broyden mixing: rms(total) = 0.13309E+00 rms(broyden)= 0.13122E+00 rms(prec ) = 0.14596E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 2.2803 1.3592 0.8686 0.8686 0.6420 0.6420 0.3604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38555.31277663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89300967 PAW double counting = 34969.98491332 -34300.56191235 entropy T*S EENTRO = -0.07884021 eigenvalues EBANDS = -2600.03400325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69317274 eV energy without entropy = -445.61433253 energy(sigma->0) = -445.66689267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5015283E-02 (-0.9468931E-02) number of electron 325.9999879 magnetization augmentation part 9.2047592 magnetization Broyden mixing: rms(total) = 0.98445E-01 rms(broyden)= 0.97818E-01 rms(prec ) = 0.10832E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1047 2.1962 2.1962 0.8943 0.8943 0.9031 0.6962 0.6962 0.3613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.20238909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97921880 PAW double counting = 34937.12573633 -34267.71795506 entropy T*S EENTRO = -0.06640491 eigenvalues EBANDS = -2599.23283078 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69818802 eV energy without entropy = -445.63178311 energy(sigma->0) = -445.67605305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2542707E-01 (-0.2892434E-01) number of electron 325.9999880 magnetization augmentation part 9.2978342 magnetization Broyden mixing: rms(total) = 0.21859E+00 rms(broyden)= 0.21739E+00 rms(prec ) = 0.25180E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1503 2.6033 2.3766 1.0262 1.0262 0.9108 0.9108 0.3680 0.5653 0.5653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.34743438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97592137 PAW double counting = 34780.66241908 -34111.20484055 entropy T*S EENTRO = -0.07205834 eigenvalues EBANDS = -2599.15405898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72361510 eV energy without entropy = -445.65155675 energy(sigma->0) = -445.69959565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) : 0.1598374E-01 (-0.4332747E-01) number of electron 325.9999879 magnetization augmentation part 9.1921345 magnetization Broyden mixing: rms(total) = 0.13776E+00 rms(broyden)= 0.13542E+00 rms(prec ) = 0.15516E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1039 2.7767 2.4185 1.0369 0.9309 0.9309 0.7815 0.7815 0.5855 0.3789 0.4184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.15556866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14796623 PAW double counting = 34759.36831940 -34089.91871721 entropy T*S EENTRO = -0.05710880 eigenvalues EBANDS = -2598.50895900 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70763136 eV energy without entropy = -445.65052255 energy(sigma->0) = -445.68859509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6482190E-02 (-0.3288005E-02) number of electron 325.9999879 magnetization augmentation part 9.2380916 magnetization Broyden mixing: rms(total) = 0.18100E-01 rms(broyden)= 0.16508E-01 rms(prec ) = 0.20431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 2.9467 2.4199 0.9118 0.9118 1.1417 0.8607 0.8607 0.8370 0.5705 0.3778 0.4233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.37741054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13155318 PAW double counting = 34729.37786513 -34059.90825933 entropy T*S EENTRO = -0.07528131 eigenvalues EBANDS = -2598.26605299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70114917 eV energy without entropy = -445.62586786 energy(sigma->0) = -445.67605540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2333905E-02 (-0.4042457E-03) number of electron 325.9999879 magnetization augmentation part 9.2311785 magnetization Broyden mixing: rms(total) = 0.18392E-01 rms(broyden)= 0.18356E-01 rms(prec ) = 0.21371E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 2.9012 2.3990 1.2735 1.0201 1.0201 0.8362 0.8362 0.8751 0.7226 0.3793 0.4201 0.4816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.55985562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15293609 PAW double counting = 34726.49968509 -34057.02851652 entropy T*S EENTRO = -0.07356911 eigenvalues EBANDS = -2598.11059971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70348307 eV energy without entropy = -445.62991396 energy(sigma->0) = -445.67896004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2176911E-02 (-0.3477783E-03) number of electron 325.9999879 magnetization augmentation part 9.2435329 magnetization Broyden mixing: rms(total) = 0.31307E-01 rms(broyden)= 0.31099E-01 rms(prec ) = 0.36262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0930 2.6840 2.0981 2.0981 1.0199 1.0199 0.8109 0.8109 0.9048 0.7105 0.7105 0.5440 0.3793 0.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.59332487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15649447 PAW double counting = 34730.80704014 -34061.33444359 entropy T*S EENTRO = -0.07672076 eigenvalues EBANDS = -2598.08114206 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70565998 eV energy without entropy = -445.62893922 energy(sigma->0) = -445.68008640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5231601E-03 (-0.6082443E-04) number of electron 325.9999879 magnetization augmentation part 9.2351582 magnetization Broyden mixing: rms(total) = 0.85496E-02 rms(broyden)= 0.83975E-02 rms(prec ) = 0.10092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 2.7082 2.5727 2.5727 1.0193 1.0193 1.0559 1.0559 0.7961 0.7961 0.7703 0.5895 0.5895 0.3820 0.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.61204858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16681655 PAW double counting = 34744.24016617 -34074.77325788 entropy T*S EENTRO = -0.07494184 eigenvalues EBANDS = -2598.06935426 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70618314 eV energy without entropy = -445.63124131 energy(sigma->0) = -445.68120253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.2667039E-02 (-0.1492396E-03) number of electron 325.9999879 magnetization augmentation part 9.2302952 magnetization Broyden mixing: rms(total) = 0.82946E-02 rms(broyden)= 0.81914E-02 rms(prec ) = 0.95678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1767 3.0848 2.6208 2.6208 1.0322 1.0322 0.8775 0.8775 0.9919 0.9919 0.7390 0.7390 0.6901 0.5641 0.3810 0.4086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.49964235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17523105 PAW double counting = 34736.71701736 -34067.25608955 entropy T*S EENTRO = -0.07389272 eigenvalues EBANDS = -2598.18791067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70885018 eV energy without entropy = -445.63495746 energy(sigma->0) = -445.68421928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1087813E-02 (-0.5313261E-04) number of electron 325.9999879 magnetization augmentation part 9.2324850 magnetization Broyden mixing: rms(total) = 0.67339E-02 rms(broyden)= 0.67307E-02 rms(prec ) = 0.77923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1930 3.7486 2.4394 2.4394 1.0470 1.0470 1.0562 1.0562 0.8989 0.8989 0.9605 0.7590 0.7590 0.6021 0.5879 0.3813 0.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.27849325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16702752 PAW double counting = 34729.53373423 -34060.06893197 entropy T*S EENTRO = -0.07400209 eigenvalues EBANDS = -2598.40570914 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70993800 eV energy without entropy = -445.63593591 energy(sigma->0) = -445.68527063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7478401E-03 (-0.2889335E-04) number of electron 325.9999879 magnetization augmentation part 9.2351268 magnetization Broyden mixing: rms(total) = 0.29471E-02 rms(broyden)= 0.29150E-02 rms(prec ) = 0.32683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2406 4.4587 2.5764 2.2954 1.6676 0.9877 0.9877 1.0642 1.0642 0.8944 0.8944 0.7643 0.7643 0.6890 0.5967 0.5967 0.3812 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.13943911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16320332 PAW double counting = 34725.17332741 -34055.70569289 entropy T*S EENTRO = -0.07438850 eigenvalues EBANDS = -2598.54413276 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71068584 eV energy without entropy = -445.63629734 energy(sigma->0) = -445.68588967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.6453625E-03 (-0.1532355E-04) number of electron 325.9999879 magnetization augmentation part 9.2384054 magnetization Broyden mixing: rms(total) = 0.10839E-01 rms(broyden)= 0.10788E-01 rms(prec ) = 0.12489E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 5.6985 2.6938 2.4980 1.9777 0.9733 0.9733 1.1362 1.1362 0.9610 0.9610 0.7913 0.7913 0.7038 0.7038 0.3812 0.4076 0.6245 0.5695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.10680326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16381583 PAW double counting = 34727.59509917 -34058.12781467 entropy T*S EENTRO = -0.07524886 eigenvalues EBANDS = -2598.57681611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71133120 eV energy without entropy = -445.63608233 energy(sigma->0) = -445.68624824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2816424E-03 (-0.8320717E-05) number of electron 325.9999879 magnetization augmentation part 9.2357083 magnetization Broyden mixing: rms(total) = 0.31912E-02 rms(broyden)= 0.31567E-02 rms(prec ) = 0.35964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 6.6123 3.0336 2.3618 2.1383 0.9666 0.9666 1.1426 1.1426 0.9303 0.9303 0.8162 0.8162 0.8983 0.8983 0.3812 0.4076 0.6783 0.6783 0.5660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.08997842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16766516 PAW double counting = 34733.66326681 -34064.19734594 entropy T*S EENTRO = -0.07466277 eigenvalues EBANDS = -2598.59699438 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71161284 eV energy without entropy = -445.63695007 energy(sigma->0) = -445.68672525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.1649780E-03 (-0.3058344E-05) number of electron 325.9999879 magnetization augmentation part 9.2349307 magnetization Broyden mixing: rms(total) = 0.20986E-02 rms(broyden)= 0.20908E-02 rms(prec ) = 0.23785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3680 6.7634 3.0197 2.2823 2.2823 1.2443 1.2443 0.9482 0.9482 0.9546 0.9546 0.8244 0.8244 0.8238 0.8238 0.8076 0.3812 0.4076 0.5657 0.6296 0.6296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.05640417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16744926 PAW double counting = 34735.33450627 -34065.86956279 entropy T*S EENTRO = -0.07458608 eigenvalues EBANDS = -2598.62961700 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71177782 eV energy without entropy = -445.63719174 energy(sigma->0) = -445.68691579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.3353643E-04 (-0.5788168E-06) number of electron 325.9999879 magnetization augmentation part 9.2343457 magnetization Broyden mixing: rms(total) = 0.61147E-03 rms(broyden)= 0.57413E-03 rms(prec ) = 0.63240E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 7.0170 3.0495 2.3329 2.3329 1.6229 0.9612 0.9612 1.0244 1.0244 1.1160 1.1160 0.9143 0.9143 0.8011 0.8011 0.3812 0.4076 0.5662 0.6808 0.6808 0.6876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38557.02736732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16683028 PAW double counting = 34734.83788377 -34065.37275481 entropy T*S EENTRO = -0.07442521 eigenvalues EBANDS = -2598.65841476 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71181136 eV energy without entropy = -445.63738614 energy(sigma->0) = -445.68700295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.5483061E-04 (-0.5977284E-06) number of electron 325.9999879 magnetization augmentation part 9.2342760 magnetization Broyden mixing: rms(total) = 0.87889E-03 rms(broyden)= 0.87364E-03 rms(prec ) = 0.10065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 7.2312 3.2467 2.5355 2.5355 1.5180 1.5180 0.9712 0.9712 0.9677 0.9677 1.0519 0.9208 0.9208 0.8137 0.8137 0.3812 0.4076 0.7502 0.7502 0.5663 0.6568 0.6568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.97852243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16528710 PAW double counting = 34733.84965948 -34064.38410056 entropy T*S EENTRO = -0.07437839 eigenvalues EBANDS = -2598.70624809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71186619 eV energy without entropy = -445.63748780 energy(sigma->0) = -445.68707339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2731015E-04 (-0.2830236E-06) number of electron 325.9999879 magnetization augmentation part 9.2346703 magnetization Broyden mixing: rms(total) = 0.40313E-03 rms(broyden)= 0.39409E-03 rms(prec ) = 0.45772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 7.5272 3.1956 2.6258 2.6258 1.8254 1.4241 0.9666 0.9666 1.0418 1.0418 0.9392 0.9392 0.8099 0.8099 0.9039 0.9039 0.9059 0.3812 0.4076 0.7655 0.5662 0.6668 0.6668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.95432397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16454467 PAW double counting = 34733.30007822 -34063.83433149 entropy T*S EENTRO = -0.07447424 eigenvalues EBANDS = -2598.72982338 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71189350 eV energy without entropy = -445.63741926 energy(sigma->0) = -445.68706875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1129038E-04 (-0.1273311E-06) number of electron 325.9999879 magnetization augmentation part 9.2344769 magnetization Broyden mixing: rms(total) = 0.41744E-03 rms(broyden)= 0.41463E-03 rms(prec ) = 0.47470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 7.7735 3.7764 2.7950 2.4213 1.9030 1.5627 0.9729 0.9729 1.2157 1.0701 1.0701 0.9616 0.9616 0.9176 0.9176 0.8140 0.8140 0.3812 0.4076 0.8662 0.5664 0.6789 0.6789 0.6866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.94422811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16474332 PAW double counting = 34733.29928642 -34063.83353723 entropy T*S EENTRO = -0.07441625 eigenvalues EBANDS = -2598.74018964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71190479 eV energy without entropy = -445.63748854 energy(sigma->0) = -445.68709937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1008 total energy-change (2. order) :-0.1233621E-04 (-0.9196582E-07) number of electron 325.9999879 magnetization augmentation part 9.2345019 magnetization Broyden mixing: rms(total) = 0.25825E-03 rms(broyden)= 0.25819E-03 rms(prec ) = 0.29363E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 7.8130 3.7083 3.0291 2.4126 1.6943 1.6943 1.2933 0.9732 0.9732 1.0257 1.0257 1.0095 1.0095 0.9654 0.9654 0.8111 0.8111 0.3812 0.4076 0.7971 0.7527 0.7527 0.5663 0.6766 0.6766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.93031686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16478029 PAW double counting = 34733.27631853 -34063.81064997 entropy T*S EENTRO = -0.07442748 eigenvalues EBANDS = -2598.75405834 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71191712 eV energy without entropy = -445.63748965 energy(sigma->0) = -445.68710796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2170586E-05 (-0.2571707E-07) number of electron 325.9999879 magnetization augmentation part 9.2345019 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23867.53456249 -Hartree energ DENC = -38556.92661601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16474412 PAW double counting = 34733.17809361 -34063.71241185 entropy T*S EENTRO = -0.07444485 eigenvalues EBANDS = -2598.75772100 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71191929 eV energy without entropy = -445.63747444 energy(sigma->0) = -445.68710434 -------------------------------------------------------------------------------------------------------- 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 -89.8827 2 -89.8977 3 -89.8768 4 -89.8694 5 -90.0273 6 -90.0312 7 -89.7497 8 -90.2291 9 -89.7566 10 -90.2211 11 -89.9465 12 -89.8529 13 -89.8882 14 -89.8779 15 -89.9706 16 -90.1023 17 -90.1226 18 -89.8716 19 -90.2147 20 -89.9315 21 -90.2304 22 -89.8817 23 -89.9203 24 -89.8832 25 -89.8672 26 -90.0011 27 -90.0501 28 -89.7428 29 -90.2348 30 -89.7674 31 -90.2236 32 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----------------------------------------------------------------------------------- 6.50844 7.79462 0.67901 0.003042 -0.006773 0.006186 6.51281 9.75644 4.81584 0.007864 -0.006581 0.005921 0.76038 7.78772 2.08744 0.003669 0.001537 0.002399 0.76027 9.71307 3.44256 0.015721 -0.007342 0.004602 6.57870 13.73157 4.75272 0.045387 0.068111 0.027810 0.79972 13.62380 3.31925 0.004729 0.038112 -0.006526 6.49954 11.62098 0.71846 0.045166 -0.011478 0.001402 6.48013 5.82049 4.79206 0.000724 -0.001258 0.002562 0.76330 11.61643 2.08849 0.020434 0.020307 0.045646 0.73105 5.80163 3.39990 0.000809 -0.001205 -0.001931 2.67378 16.76128 5.61350 0.087522 0.019415 -0.049300 6.51207 7.80210 6.12276 0.000593 0.000279 0.001847 6.51011 9.73576 10.17668 0.003609 -0.009333 -0.008413 0.76268 7.83128 7.52581 0.006511 0.012406 -0.007446 0.76827 9.81900 8.81153 0.011547 0.024649 -0.024353 6.52606 13.60557 10.30264 -0.033149 0.027077 0.008428 0.78181 13.73434 8.91021 0.029753 0.445756 -0.102654 6.52056 11.75796 6.07399 0.000245 -0.014693 0.038684 6.48023 5.80207 10.21503 -0.000545 -0.002300 0.001729 0.77085 11.80895 7.49027 0.000480 0.003104 -0.022560 0.73389 5.83050 8.83150 0.002286 -0.000984 0.001165 2.67675 7.79507 0.68016 -0.001046 0.001103 0.001119 2.68024 9.75602 4.80718 -0.012114 0.069463 0.047876 4.59310 7.79923 2.08698 -0.002145 -0.006610 -0.002686 4.60079 9.72148 3.44862 -0.013449 0.005100 0.000742 2.71531 13.73004 4.71577 0.016390 -0.078691 -0.079891 4.64933 13.68723 3.36448 0.069977 -0.007020 -0.063516 2.70493 11.62031 0.73981 -0.015307 -0.028792 0.000360 2.64641 5.81385 4.78995 0.002836 0.013167 0.004426 4.61429 11.65711 2.14113 0.007357 -0.010972 -0.020716 4.56388 5.81271 3.40165 0.000746 -0.008151 -0.000120 2.67408 7.79822 6.11976 0.002798 0.036879 -0.012188 2.68753 9.74111 10.18408 -0.001605 -0.014046 -0.007956 4.59215 7.81385 7.51643 -0.000462 -0.000964 -0.002115 4.59814 9.79050 8.80330 -0.009623 -0.004880 0.007148 2.69759 13.59886 10.32388 0.029542 0.007093 0.009201 4.59925 13.69604 8.89623 0.004973 -0.022790 0.016721 2.69010 11.76669 6.07853 -0.003634 0.018596 -0.002225 2.64979 5.80207 10.21649 0.002188 -0.003780 0.000741 4.60659 11.76953 7.49253 -0.021442 0.027718 -0.011427 4.56440 5.82065 8.82889 0.000199 -0.002997 -0.001473 4.54631 16.75210 8.08117 -0.064570 0.050072 0.083514 2.73631 15.08678 5.59284 -0.043712 -0.250629 0.206427 0.86347 14.92859 2.26656 -0.005599 -0.018087 -0.003349 2.56418 4.51024 5.85780 0.004152 0.012273 0.001854 0.64598 4.49141 2.34026 0.003094 -0.000094 -0.001654 2.78850 14.92201 0.50505 -0.007932 -0.025600 0.009608 0.88847 15.29499 8.44493 0.086111 -0.546215 0.396543 2.56348 4.49733 0.44511 0.003026 0.001850 0.001158 0.64881 4.54913 7.73781 0.002797 0.002062 -0.001807 6.65061 14.98886 5.81178 0.062099 -0.091175 -0.014106 4.71497 14.97353 2.29170 0.013515 -0.034239 -0.022433 6.39390 4.51899 5.86200 0.003084 -0.000285 0.000203 4.48094 4.50417 2.33989 0.001223 -0.001546 -0.004203 6.60130 14.93854 0.47529 -0.009824 -0.005913 0.028164 4.57696 15.10072 8.06985 -0.040394 -0.005558 0.000983 6.39554 4.49738 0.44341 0.002430 -0.000186 0.001031 4.47892 4.53313 7.74227 0.004522 0.000425 -0.001268 0.09646 15.04480 1.62110 -0.011240 -0.007446 -0.004822 7.15381 4.43720 6.51486 -0.000706 -0.002494 -0.002636 1.40466 4.40184 1.68860 -0.000406 -0.001811 0.000570 2.01866 15.04256 1.15271 0.006505 0.021974 0.004046 0.70415 15.83263 7.64805 0.060130 0.126820 -0.328639 7.15403 4.40596 1.09526 -0.000134 -0.002375 -0.002291 1.41164 4.45336 7.09010 -0.000597 -0.000720 0.000427 7.26995 15.75016 5.72503 -0.048226 0.064047 -0.079586 3.94316 15.06789 1.64491 0.000706 0.024061 0.023433 3.32324 4.42427 6.51070 0.001141 0.002478 -0.003086 5.23916 4.41290 1.68785 0.000259 -0.001458 0.000330 5.84577 15.05266 1.13964 -0.017217 0.019399 0.002783 3.32226 4.40907 1.09692 -0.000527 -0.002264 -0.001232 5.24021 4.44463 7.09166 0.000139 -0.004292 0.001059 3.37011 19.02984 7.07822 -0.079996 0.080229 0.136045 3.38045 17.42002 7.05442 -0.091856 0.114250 0.131340 6.05005 17.20519 7.80240 -0.078433 0.064683 -0.083489 2.10451 17.21228 4.16990 -0.150298 0.227773 -0.112804 4.20031 17.21393 9.56664 0.029861 -0.062388 0.222658 1.07588 16.83716 6.26431 -0.030443 -0.152119 0.012964 3.33786 20.00539 7.15207 0.021496 0.140816 -0.038406 4.27579 17.10872 5.09621 0.063240 -0.324551 -0.368543 ----------------------------------------------------------------------------------- total drift: 0.044158 -0.022328 0.103411 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7119192931 eV energy without entropy= -445.6374744409 energy(sigma->0) = -445.68710434 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.930 0.062 1.715 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.168 1.792 6 0.712 0.919 0.152 1.783 7 0.726 0.941 0.060 1.727 8 0.707 0.915 0.148 1.769 9 0.727 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.595 0.902 0.474 1.971 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.725 0.922 0.057 1.704 15 0.723 0.917 0.060 1.700 16 0.716 0.913 0.153 1.782 17 0.706 0.905 0.175 1.786 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.772 20 0.726 0.911 0.054 1.691 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.704 0.925 0.185 1.813 27 0.714 0.913 0.152 1.780 28 0.727 0.941 0.059 1.726 29 0.706 0.914 0.148 1.769 30 0.727 0.934 0.059 1.720 31 0.706 0.915 0.148 1.770 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 0.924 0.061 1.708 36 0.715 0.914 0.154 1.783 37 0.706 0.909 0.174 1.789 38 0.727 0.914 0.054 1.695 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.956 0.487 2.073 43 1.238 2.971 0.005 4.215 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 1.248 2.936 0.009 4.193 48 1.239 2.957 0.008 4.204 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.943 0.009 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.970 0.005 4.212 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 0.135 0.006 0.000 0.142 63 0.141 0.006 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.140 74 1.018 2.058 0.007 3.083 75 1.474 3.749 0.006 5.229 76 1.473 3.754 0.005 5.232 77 1.474 3.750 0.006 5.230 78 1.470 3.745 0.003 5.219 79 1.471 3.744 0.007 5.221 80 1.481 3.706 0.004 5.191 -------------------------------------------------- tot 61.81 110.37 5.05 177.23 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 811.541 User time (sec): 809.737 System time (sec): 1.804 Elapsed time (sec): 811.533 Maximum memory used (kb): 1592652. Average memory used (kb): N/A Minor page faults: 179120 Major page faults: 0 Voluntary context switches: 8797