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 2024.09.20 00:18:10 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.33 2 2.36 23 2.36 3 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 26 2.35 5 2.36 9 2.36 7 0.851 0.458 0.065- 13 2.34 16 2.36 9 2.36 30 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.336 0.656 0.525- 76 1.59 78 1.62 43 1.62 74 1.69 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.851 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.101 0.541 0.824- 48 1.66 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 15 2.38 38 2.38 17 2.40 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36 26 0.354 0.539 0.433- 43 1.65 27 2.35 6 2.35 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.350 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.536 0.951- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.38 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.600 0.658 0.744- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.356 0.592 0.520- 11 1.62 26 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.119 0.598 0.749- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.523- 66 0.98 5 1.66 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.593 0.594 0.744- 42 1.62 37 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.011 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.020 0.622 0.739- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.175 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.451 0.724 0.643- 74 1.04 74 0.458 0.683 0.639- 73 1.04 11 1.69 42 1.69 75 0.800 0.674 0.720- 42 1.61 76 0.378 0.680 0.393- 11 1.59 77 0.560 0.680 0.879- 42 1.60 78 0.129 0.668 0.542- 11 1.62 79 0.444 0.792 0.651- 80 1.63 80 0.576 0.785 0.534- 79 1.63 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) 0.848342540 0.307065280 0.063290040 0.848369990 0.385186590 0.444828440 0.098216670 0.306960220 0.193162020 0.098088910 0.383126730 0.318179330 0.854705650 0.540787270 0.435765490 0.103023240 0.537156490 0.308005420 0.850569290 0.458421530 0.064768760 0.844864140 0.229166770 0.442093920 0.099390650 0.458181340 0.193081580 0.094781710 0.228461300 0.314172690 0.335840420 0.656197890 0.525390580 0.848682470 0.307610310 0.564524790 0.849416790 0.383524030 0.938956050 0.098742630 0.307956330 0.693459220 0.099251400 0.385965420 0.812213600 0.851183820 0.537237140 0.949263110 0.100959430 0.541131960 0.824008380 0.849962690 0.463929060 0.562943450 0.844913650 0.228433460 0.942619730 0.098762970 0.464771900 0.693367040 0.094997390 0.229258670 0.814918950 0.348205140 0.306926530 0.063305090 0.348642870 0.384930140 0.444187300 0.598268200 0.307022570 0.193091530 0.598965620 0.383312340 0.317745920 0.354422960 0.538801390 0.432893880 0.605981970 0.537575210 0.308156180 0.349835710 0.457899730 0.066744400 0.344893260 0.229071110 0.441992790 0.601372770 0.458525420 0.192735040 0.594871930 0.228502350 0.314126830 0.348532930 0.307465880 0.564321920 0.348865810 0.383429390 0.939354150 0.598526800 0.307627160 0.693290870 0.599113360 0.385367620 0.812652720 0.349405280 0.536406120 0.951461760 0.598324680 0.538508360 0.825384900 0.348859340 0.463281900 0.563595760 0.344854380 0.228343910 0.942742010 0.599677050 0.463573030 0.692485410 0.594813260 0.229099780 0.814947320 0.599501840 0.657632510 0.743597910 0.356466760 0.592399640 0.519861700 0.111077860 0.589638360 0.212470170 0.334017930 0.177830340 0.541354380 0.083815750 0.176770120 0.216046920 0.362140790 0.588727410 0.046857340 0.119125910 0.597939190 0.749059780 0.333913670 0.176728750 0.041054910 0.084081260 0.178298150 0.714756610 0.847999050 0.594559690 0.522578940 0.613986040 0.589608520 0.211705960 0.833914750 0.177961090 0.541554100 0.583990090 0.176793640 0.216030530 0.861633220 0.589791180 0.044397980 0.592773580 0.593564220 0.744241420 0.833983880 0.176822170 0.040959630 0.583965990 0.178116440 0.714878290 0.011416880 0.593359700 0.152057680 0.933173760 0.174699790 0.601736040 0.182763020 0.173306640 0.155833990 0.261977410 0.593527390 0.106276590 0.020152000 0.621798670 0.738932110 0.932875780 0.173388680 0.101242290 0.183422670 0.174865530 0.654686900 0.940277210 0.621445230 0.518085600 0.512868110 0.593476300 0.152493930 0.433249690 0.174523160 0.601521980 0.682893200 0.173379900 0.155766580 0.761645890 0.593814590 0.104629460 0.432857420 0.173342950 0.101308560 0.683297980 0.174820560 0.654755900 0.450911780 0.723742910 0.642542840 0.458170110 0.682683480 0.639004300 0.800189410 0.673674990 0.719712550 0.378423080 0.680328170 0.392847010 0.560210220 0.679740430 0.878799000 0.129194210 0.668212420 0.541674370 0.444130110 0.792283200 0.650841010 0.576054520 0.784638570 0.533867730 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) 0.84834254 0.30706528 0.06329004 0.84836999 0.38518659 0.44482844 0.09821667 0.30696022 0.19316202 0.09808891 0.38312673 0.31817933 0.85470565 0.54078727 0.43576549 0.10302324 0.53715649 0.30800542 0.85056929 0.45842153 0.06476876 0.84486414 0.22916677 0.44209392 0.09939065 0.45818134 0.19308158 0.09478171 0.22846130 0.31417269 0.33584042 0.65619789 0.52539058 0.84868247 0.30761031 0.56452479 0.84941679 0.38352403 0.93895605 0.09874263 0.30795633 0.69345922 0.09925140 0.38596542 0.81221360 0.85118382 0.53723714 0.94926311 0.10095943 0.54113196 0.82400838 0.84996269 0.46392906 0.56294345 0.84491365 0.22843346 0.94261973 0.09876297 0.46477190 0.69336704 0.09499739 0.22925867 0.81491895 0.34820514 0.30692653 0.06330509 0.34864287 0.38493014 0.44418730 0.59826820 0.30702257 0.19309153 0.59896562 0.38331234 0.31774592 0.35442296 0.53880139 0.43289388 0.60598197 0.53757521 0.30815618 0.34983571 0.45789973 0.06674440 0.34489326 0.22907111 0.44199279 0.60137277 0.45852542 0.19273504 0.59487193 0.22850235 0.31412683 0.34853293 0.30746588 0.56432192 0.34886581 0.38342939 0.93935415 0.59852680 0.30762716 0.69329087 0.59911336 0.38536762 0.81265272 0.34940528 0.53640612 0.95146176 0.59832468 0.53850836 0.82538490 0.34885934 0.46328190 0.56359576 0.34485438 0.22834391 0.94274201 0.59967705 0.46357303 0.69248541 0.59481326 0.22909978 0.81494732 0.59950184 0.65763251 0.74359791 0.35646676 0.59239964 0.51986170 0.11107786 0.58963836 0.21247017 0.33401793 0.17783034 0.54135438 0.08381575 0.17677012 0.21604692 0.36214079 0.58872741 0.04685734 0.11912591 0.59793919 0.74905978 0.33391367 0.17672875 0.04105491 0.08408126 0.17829815 0.71475661 0.84799905 0.59455969 0.52257894 0.61398604 0.58960852 0.21170596 0.83391475 0.17796109 0.54155410 0.58399009 0.17679364 0.21603053 0.86163322 0.58979118 0.04439798 0.59277358 0.59356422 0.74424142 0.83398388 0.17682217 0.04095963 0.58396599 0.17811644 0.71487829 0.01141688 0.59335970 0.15205768 0.93317376 0.17469979 0.60173604 0.18276302 0.17330664 0.15583399 0.26197741 0.59352739 0.10627659 0.02015200 0.62179867 0.73893211 0.93287578 0.17338868 0.10124229 0.18342267 0.17486553 0.65468690 0.94027721 0.62144523 0.51808560 0.51286811 0.59347630 0.15249393 0.43324969 0.17452316 0.60152198 0.68289320 0.17337990 0.15576658 0.76164589 0.59381459 0.10462946 0.43285742 0.17334295 0.10130856 0.68329798 0.17482056 0.65475590 0.45091178 0.72374291 0.64254284 0.45817011 0.68268348 0.63900430 0.80018941 0.67367499 0.71971255 0.37842308 0.68032817 0.39284701 0.56021022 0.67974043 0.87879900 0.12919421 0.66821242 0.54167437 0.44413011 0.79228320 0.65084101 0.57605452 0.78463857 0.53386773 position of ions in cartesian coordinates (Angst): 6.50093372 7.77679669 0.68589062 6.50114407 9.75531262 4.82072146 0.75264416 7.77413592 2.09334703 0.75166513 9.70314419 3.44819213 6.54969487 13.69608656 4.72250391 0.78947739 13.60413270 3.33793482 6.51799753 11.61007535 0.70191589 6.47427839 5.80392345 4.79108676 0.76164049 11.60399225 2.09247528 0.72632172 5.78605658 3.40477113 2.57357872 16.61899900 5.69379432 6.50353864 7.79060023 6.11790193 6.50916580 9.71320629 10.17571084 0.75667465 7.79936360 7.51519787 0.76057340 9.77503742 8.80216996 6.52270673 13.60617526 10.28741113 0.77366221 13.70481625 8.92999306 6.51334909 11.74956016 6.10076453 6.47465779 5.78535149 10.21541510 0.75683052 11.77090609 7.51419889 0.72797450 5.80625093 8.83148854 2.66833081 7.77328268 0.68605372 2.67168518 9.74881771 4.81377326 4.58458904 7.77571501 2.09258311 4.58993344 9.70784499 3.44349515 2.71597858 13.64579176 4.69138353 4.64370043 13.61473728 3.33956864 2.68082603 11.59686014 0.72332642 2.64295154 5.80150075 4.78999078 4.60837967 11.61270649 2.08871974 4.55856309 5.78709622 3.40427413 2.67084270 7.78694237 6.11570337 2.67339359 9.71080942 10.18002516 4.58657072 7.79102698 7.51337341 4.59106559 9.75989742 8.80692882 2.67752760 13.58512868 10.31123847 4.58502186 13.63837043 8.94491076 2.67334401 11.73317006 6.10783379 2.64265360 5.78308353 10.21674028 4.59538520 11.74054327 7.50464443 4.55811349 5.80222685 8.83179599 4.59404255 16.65533247 8.05856389 2.73164043 15.00323176 5.63387641 0.85120075 14.93329903 2.30259447 2.55961280 4.50376676 5.86679817 0.64228847 4.47691541 2.34135664 2.77512109 14.91022813 0.50780518 0.91287376 15.14352751 8.11775559 2.55881384 4.47586767 0.44492273 0.64432310 4.51561461 7.74600322 6.49830152 15.05793762 5.66332384 4.70503642 14.93254330 2.29431253 6.39037212 4.50707816 5.86896259 4.47517446 4.47751109 2.34117902 6.60278153 14.93716938 0.48115245 4.54248322 15.03272615 8.06553777 6.39090187 4.47823364 0.44389016 4.47498978 4.51101258 7.74732190 0.08748869 15.02754643 1.64788861 7.15100384 4.42448182 6.52116992 1.40053130 4.38919863 1.68881347 2.00755909 15.03179338 1.15174704 0.15442679 15.74779748 8.00799940 7.14872039 4.39127639 1.09718902 1.40558626 4.42867939 7.09501215 7.20543829 15.73884618 5.61462835 3.93015961 15.03049947 1.65261637 3.32003570 4.42000845 6.51885009 5.23307888 4.39105402 1.68808293 5.83656862 15.03906707 1.13389666 3.31702970 4.39011822 1.09790720 5.23618075 4.42754047 7.09575992 3.45538206 18.32965769 6.96340382 3.51100337 17.28977835 6.92505574 6.13193147 17.06162753 7.79971203 2.89989390 17.23012730 4.25738519 4.29294694 17.21524208 9.52377325 0.99002815 16.92328139 5.87026598 3.40341345 20.06552278 7.05333324 4.41436339 19.87191335 5.78566340 -------------------------------------------------------------------------------------------------------- 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 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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 2346 Maximum index for augmentation-charges 4213 (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) : 0.2096739E+04 (-0.1159973E+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 = 22044.59333081 -Hartree energ DENC = -36227.37037487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79080546 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02376986 eigenvalues EBANDS = -530.38631413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.73857001 eV energy without entropy = 2096.71480015 energy(sigma->0) = 2096.73064672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236134E+04 (-0.2149265E+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 = 22044.59333081 -Hartree energ DENC = -36227.37037487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79080546 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00343625 eigenvalues EBANDS = -2766.50030108 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.39575055 eV energy without entropy = -139.39918680 energy(sigma->0) = -139.39689597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3223211E+03 (-0.3186797E+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 = 22044.59333081 -Hartree energ DENC = -36227.37037487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79080546 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02596661 eigenvalues EBANDS = -3088.84395521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.71687432 eV energy without entropy = -461.74284094 energy(sigma->0) = -461.72552986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1371821E+02 (-0.1341578E+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 = 22044.59333081 -Hartree energ DENC = -36227.37037487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79080546 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01532880 eigenvalues EBANDS = -3102.52087180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.43508633 eV energy without entropy = -475.41975752 energy(sigma->0) = -475.42997673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.5495334E+00 (-0.5491926E+00) number of electron 325.9999603 magnetization augmentation part 12.3585828 magnetization Broyden mixing: rms(total) = 0.43448E+01 rms(broyden)= 0.43418E+01 rms(prec ) = 0.45515E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36227.37037487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.79080546 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02000205 eigenvalues EBANDS = -3103.06573196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.98461973 eV energy without entropy = -475.96461768 energy(sigma->0) = -475.97795238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1843298E+02 (-0.1993128E+02) number of electron 325.9999691 magnetization augmentation part 7.8816460 magnetization Broyden mixing: rms(total) = 0.41205E+01 rms(broyden)= 0.41185E+01 rms(prec ) = 0.45196E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5385 0.5385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36613.57028618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.15865584 PAW double counting = 19965.95123337 -19297.59716132 entropy T*S EENTRO = 0.02305741 eigenvalues EBANDS = -2718.99234382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.55163968 eV energy without entropy = -457.57469709 energy(sigma->0) = -457.55932549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5623749E+01 (-0.4203644E+01) number of electron 325.9999642 magnetization augmentation part 9.6021110 magnetization Broyden mixing: rms(total) = 0.21951E+01 rms(broyden)= 0.21925E+01 rms(prec ) = 0.23356E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7626 1.1617 0.3636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36653.02260051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.55574482 PAW double counting = 23588.76183418 -22918.36419967 entropy T*S EENTRO = -0.02098521 eigenvalues EBANDS = -2674.31288885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.92789023 eV energy without entropy = -451.90690502 energy(sigma->0) = -451.92089516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6542423E+01 (-0.9921854E+00) number of electron 325.9999659 magnetization augmentation part 9.1478301 magnetization Broyden mixing: rms(total) = 0.11012E+01 rms(broyden)= 0.10938E+01 rms(prec ) = 0.11245E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8896 1.3999 0.9056 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36697.31328691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.39207898 PAW double counting = 29108.66574341 -28439.20943931 entropy T*S EENTRO = -0.02178299 eigenvalues EBANDS = -2627.37398549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.38546731 eV energy without entropy = -445.36368432 energy(sigma->0) = -445.37820632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.6538932E+00 (-0.4425719E+00) number of electron 325.9999666 magnetization augmentation part 9.1557491 magnetization Broyden mixing: rms(total) = 0.67189E+00 rms(broyden)= 0.66962E+00 rms(prec ) = 0.68945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 1.7147 0.3684 0.8268 0.8268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36724.03453485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.41657090 PAW double counting = 32344.37128099 -31675.12507733 entropy T*S EENTRO = -0.01915047 eigenvalues EBANDS = -2602.81586836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73157411 eV energy without entropy = -444.71242364 energy(sigma->0) = -444.72519062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.3136281E+00 (-0.8220422E-01) number of electron 325.9999663 magnetization augmentation part 9.1442804 magnetization Broyden mixing: rms(total) = 0.31651E+00 rms(broyden)= 0.31531E+00 rms(prec ) = 0.32514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 2.2562 1.0990 1.0990 0.3663 0.5946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36742.64289880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.41210136 PAW double counting = 33991.32700717 -33322.11223971 entropy T*S EENTRO = -0.01983712 eigenvalues EBANDS = -2585.85728395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41794604 eV energy without entropy = -444.39810892 energy(sigma->0) = -444.41133367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.2873166E-01 (-0.3115825E-01) number of electron 325.9999662 magnetization augmentation part 9.1683360 magnetization Broyden mixing: rms(total) = 0.10047E+00 rms(broyden)= 0.99782E-01 rms(prec ) = 0.11229E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0783 2.2697 1.3527 0.3663 0.9251 0.9251 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36759.10915676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07788102 PAW double counting = 35154.28182186 -34484.91810793 entropy T*S EENTRO = -0.02589297 eigenvalues EBANDS = -2571.17096462 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38921439 eV energy without entropy = -444.36332142 energy(sigma->0) = -444.38058340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.3941409E-02 (-0.1301671E-01) number of electron 325.9999666 magnetization augmentation part 9.0786727 magnetization Broyden mixing: rms(total) = 0.15637E+00 rms(broyden)= 0.15532E+00 rms(prec ) = 0.16665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1061 2.1870 2.1312 0.3657 0.8285 0.8285 0.7710 0.6305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36758.26199836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21662288 PAW double counting = 35129.19041132 -34459.74827690 entropy T*S EENTRO = -0.02557544 eigenvalues EBANDS = -2572.23954432 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39315579 eV energy without entropy = -444.36758036 energy(sigma->0) = -444.38463065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.4973314E-02 (-0.1954056E-01) number of electron 325.9999662 magnetization augmentation part 9.1835892 magnetization Broyden mixing: rms(total) = 0.99747E-01 rms(broyden)= 0.97990E-01 rms(prec ) = 0.11032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1168 2.3369 2.3369 0.9772 0.9772 0.8758 0.6405 0.3644 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36759.14406713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21520432 PAW double counting = 34998.11505906 -34328.55350552 entropy T*S EENTRO = -0.02791463 eigenvalues EBANDS = -2571.46816359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38818248 eV energy without entropy = -444.36026785 energy(sigma->0) = -444.37887760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3667480E-02 (-0.1013756E-02) number of electron 325.9999663 magnetization augmentation part 9.1589336 magnetization Broyden mixing: rms(total) = 0.22269E-01 rms(broyden)= 0.21581E-01 rms(prec ) = 0.25675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 2.3568 2.2691 1.3579 0.9184 0.9184 0.7908 0.6532 0.3646 0.4293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36758.88473130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26414113 PAW double counting = 34925.41524077 -34255.83716974 entropy T*S EENTRO = -0.01873076 eigenvalues EBANDS = -2571.79847011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38451500 eV energy without entropy = -444.36578424 energy(sigma->0) = -444.37827141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4187454E-02 (-0.2498068E-03) number of electron 325.9999664 magnetization augmentation part 9.1513018 magnetization Broyden mixing: rms(total) = 0.11367E-01 rms(broyden)= 0.11195E-01 rms(prec ) = 0.14601E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 2.5871 2.0617 1.5101 0.9924 0.9924 1.0299 0.6876 0.6876 0.3646 0.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36760.20384270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35766761 PAW double counting = 34951.52652155 -34281.96641157 entropy T*S EENTRO = -0.01904350 eigenvalues EBANDS = -2570.55879886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38870245 eV energy without entropy = -444.36965896 energy(sigma->0) = -444.38235462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.2679677E-02 (-0.1409830E-03) number of electron 325.9999664 magnetization augmentation part 9.1446019 magnetization Broyden mixing: rms(total) = 0.67085E-02 rms(broyden)= 0.65707E-02 rms(prec ) = 0.90409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 2.7586 2.2593 2.0822 0.8810 0.8810 0.9748 0.9748 0.8592 0.6554 0.3646 0.4304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36760.94535572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39873762 PAW double counting = 34954.64838658 -34285.08552528 entropy T*S EENTRO = -0.01936405 eigenvalues EBANDS = -2569.86346629 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39138213 eV energy without entropy = -444.37201808 energy(sigma->0) = -444.38492745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2532659E-02 (-0.4658323E-04) number of electron 325.9999664 magnetization augmentation part 9.1433845 magnetization Broyden mixing: rms(total) = 0.53689E-02 rms(broyden)= 0.53343E-02 rms(prec ) = 0.68740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2441 3.0913 2.4286 2.1255 1.0114 1.0114 1.0469 1.0008 1.0008 0.7517 0.6644 0.3646 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36761.39896420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41027663 PAW double counting = 34935.10722724 -34265.54591631 entropy T*S EENTRO = -0.01955748 eigenvalues EBANDS = -2569.42218568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39391479 eV energy without entropy = -444.37435731 energy(sigma->0) = -444.38739563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.2061980E-02 (-0.4846178E-04) number of electron 325.9999664 magnetization augmentation part 9.1440268 magnetization Broyden mixing: rms(total) = 0.61966E-02 rms(broyden)= 0.61766E-02 rms(prec ) = 0.70044E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2503 3.4538 2.4821 2.1622 1.1792 1.1792 0.9794 0.9794 0.8030 0.8030 0.7772 0.6596 0.3646 0.4310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36761.61228058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40683195 PAW double counting = 34924.45993306 -34254.89744883 entropy T*S EENTRO = -0.01976506 eigenvalues EBANDS = -2569.20845232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39597677 eV energy without entropy = -444.37621171 energy(sigma->0) = -444.38938842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1589091E-02 (-0.2582432E-04) number of electron 325.9999664 magnetization augmentation part 9.1464608 magnetization Broyden mixing: rms(total) = 0.35858E-02 rms(broyden)= 0.35822E-02 rms(prec ) = 0.40405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 3.7639 2.4740 2.4740 1.3021 1.3021 1.0566 1.0566 0.9405 0.9405 0.8763 0.8021 0.6604 0.3646 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36761.84470774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40584725 PAW double counting = 34921.38675552 -34251.82233108 entropy T*S EENTRO = -0.01962848 eigenvalues EBANDS = -2568.97870633 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39756586 eV energy without entropy = -444.37793738 energy(sigma->0) = -444.39102303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1045721E-02 (-0.1306971E-04) number of electron 325.9999664 magnetization augmentation part 9.1476205 magnetization Broyden mixing: rms(total) = 0.17276E-02 rms(broyden)= 0.17058E-02 rms(prec ) = 0.20211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 5.4002 2.7328 2.5781 1.6011 1.2457 1.2457 0.9806 0.9806 0.9158 0.9158 0.9730 0.3646 0.7563 0.6625 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.07393269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40700700 PAW double counting = 34928.56433562 -34258.99804668 entropy T*S EENTRO = -0.01947607 eigenvalues EBANDS = -2568.75370377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39861158 eV energy without entropy = -444.37913551 energy(sigma->0) = -444.39211956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5412275E-03 (-0.7549554E-05) number of electron 325.9999664 magnetization augmentation part 9.1475780 magnetization Broyden mixing: rms(total) = 0.24920E-02 rms(broyden)= 0.24859E-02 rms(prec ) = 0.27321E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 5.6296 2.8010 2.5319 1.8395 1.0577 1.0577 1.1445 1.1445 0.9989 0.9989 0.3646 0.9576 0.4314 0.6594 0.7346 0.7346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.27203232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41020166 PAW double counting = 34934.58563834 -34265.02061848 entropy T*S EENTRO = -0.01941486 eigenvalues EBANDS = -2568.55813217 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39915281 eV energy without entropy = -444.37973795 energy(sigma->0) = -444.39268119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.1052306E-03 (-0.1158654E-05) number of electron 325.9999664 magnetization augmentation part 9.1471461 magnetization Broyden mixing: rms(total) = 0.15348E-02 rms(broyden)= 0.15337E-02 rms(prec ) = 0.16884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 5.8662 2.8717 2.3890 2.0048 1.2851 1.2851 1.0053 1.0053 1.0777 1.0777 0.9307 0.9307 0.9376 0.3646 0.7603 0.6618 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.26592011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40826996 PAW double counting = 34933.84461394 -34264.27955958 entropy T*S EENTRO = -0.01946392 eigenvalues EBANDS = -2568.56240334 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39925804 eV energy without entropy = -444.37979412 energy(sigma->0) = -444.39277007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1004519E-03 (-0.1683093E-05) number of electron 325.9999664 magnetization augmentation part 9.1469083 magnetization Broyden mixing: rms(total) = 0.69851E-03 rms(broyden)= 0.69082E-03 rms(prec ) = 0.76245E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4809 6.1863 2.9814 2.2658 2.2658 1.2342 1.2342 1.3394 1.3394 1.0005 1.0005 0.3646 0.9583 0.9583 0.4314 0.9016 0.6616 0.7800 0.7535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.27036690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40676501 PAW double counting = 34932.71242332 -34263.14767959 entropy T*S EENTRO = -0.01951795 eigenvalues EBANDS = -2568.55618740 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39935849 eV energy without entropy = -444.37984054 energy(sigma->0) = -444.39285251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.6373386E-04 (-0.3828523E-06) number of electron 325.9999664 magnetization augmentation part 9.1468433 magnetization Broyden mixing: rms(total) = 0.37437E-03 rms(broyden)= 0.37207E-03 rms(prec ) = 0.42138E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 6.8672 3.1882 2.5063 2.5063 1.4627 1.2074 1.2074 1.2145 1.2145 0.9749 0.9749 0.3646 0.4314 0.9030 0.9030 0.9756 0.6614 0.7880 0.7880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.29762805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40693964 PAW double counting = 34932.69646786 -34263.13159050 entropy T*S EENTRO = -0.01952936 eigenvalues EBANDS = -2568.52928682 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39942223 eV energy without entropy = -444.37989286 energy(sigma->0) = -444.39291244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.4878521E-04 (-0.4925122E-06) number of electron 325.9999664 magnetization augmentation part 9.1466305 magnetization Broyden mixing: rms(total) = 0.32155E-03 rms(broyden)= 0.31837E-03 rms(prec ) = 0.35558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5447 7.1157 3.3055 2.4491 2.4491 1.6720 1.2317 1.2317 1.2831 1.2831 0.3646 0.9983 0.9983 0.4314 0.9894 0.9894 0.6617 0.9355 0.8746 0.8746 0.7562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.33295895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40798803 PAW double counting = 34933.43990206 -34263.87507064 entropy T*S EENTRO = -0.01954878 eigenvalues EBANDS = -2568.49498774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39947101 eV energy without entropy = -444.37992223 energy(sigma->0) = -444.39295475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1528846E-04 (-0.1098815E-06) number of electron 325.9999664 magnetization augmentation part 9.1466692 magnetization Broyden mixing: rms(total) = 0.17649E-03 rms(broyden)= 0.17613E-03 rms(prec ) = 0.19606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5645 7.2241 3.3729 2.7892 2.2978 1.7654 1.2688 1.2688 1.4842 1.4842 0.9897 0.9897 0.3646 0.4314 1.1309 0.9528 0.9528 0.9415 0.9415 0.6616 0.7714 0.7714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.34251234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40814082 PAW double counting = 34933.46922160 -34263.90461707 entropy T*S EENTRO = -0.01953884 eigenvalues EBANDS = -2568.48538548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39948630 eV energy without entropy = -444.37994746 energy(sigma->0) = -444.39297335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1722087E-04 (-0.1793878E-06) number of electron 325.9999664 magnetization augmentation part 9.1466638 magnetization Broyden mixing: rms(total) = 0.26056E-03 rms(broyden)= 0.26038E-03 rms(prec ) = 0.27473E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5726 7.3982 3.6491 2.7793 2.3134 1.8030 1.8030 1.1597 1.1597 1.3450 1.3450 0.3646 0.9968 0.9968 0.4314 0.9699 0.9699 1.0424 0.6616 0.8905 0.8905 0.7655 0.8628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.35433918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40844353 PAW double counting = 34933.38039323 -34263.81581927 entropy T*S EENTRO = -0.01953489 eigenvalues EBANDS = -2568.47385197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39950352 eV energy without entropy = -444.37996863 energy(sigma->0) = -444.39299189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.5324207E-05 (-0.8379963E-07) number of electron 325.9999664 magnetization augmentation part 9.1466638 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22044.59333081 -Hartree energ DENC = -36762.35826285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40839588 PAW double counting = 34933.36374086 -34263.79895573 entropy T*S EENTRO = -0.01953345 eigenvalues EBANDS = -2568.47009858 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39950885 eV energy without entropy = -444.37997540 energy(sigma->0) = -444.39299770 -------------------------------------------------------------------------------------------------------- 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 -89.5837 2 -89.6269 3 -89.5819 4 -89.5948 5 -89.7157 6 -89.7375 7 -89.4579 8 -89.9293 9 -89.4572 10 -89.9211 11 -90.5461 12 -89.5577 13 -89.6003 14 -89.5651 15 -89.6421 16 -89.7195 17 -89.7236 18 -89.5671 19 -89.9209 20 -89.5792 21 -89.9308 22 -89.5808 23 -89.6357 24 -89.5832 25 -89.5961 26 -89.8611 27 -89.7067 28 -89.4329 29 -89.9293 30 -89.4502 31 -89.9221 32 -89.5607 33 -89.5987 34 -89.5610 35 -89.6398 36 -89.6692 37 -89.8424 38 -89.5931 39 -89.9195 40 -89.5997 41 -89.9273 42 -90.4879 43 -76.5744 44 -76.5834 45 -76.7217 46 -76.7264 47 -76.5103 48 -76.3322 49 -76.7260 50 -76.7252 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0.78948 13.60413 3.33793 -0.010086 0.004528 0.001729 6.51800 11.61008 0.70192 -0.005579 -0.001445 0.009765 6.47428 5.80392 4.79109 0.002060 -0.002246 -0.000202 0.76164 11.60399 2.09248 0.010730 0.012149 0.008281 0.72632 5.78606 3.40477 0.001688 -0.000360 -0.001015 2.57358 16.61900 5.69379 0.032914 0.013787 0.069155 6.50354 7.79060 6.11790 -0.002668 -0.010702 -0.002527 6.50917 9.71321 10.17571 -0.003657 -0.018798 0.003835 0.75667 7.79936 7.51520 -0.001017 -0.008343 -0.004979 0.76057 9.77504 8.80217 0.006933 -0.000682 -0.005241 6.52271 13.60618 10.28741 -0.001646 -0.000831 -0.001169 0.77366 13.70482 8.92999 -0.000410 0.013445 -0.008290 6.51335 11.74956 6.10076 0.000639 -0.001343 0.011897 6.47466 5.78535 10.21542 -0.000041 0.003083 0.003233 0.75683 11.77091 7.51420 0.007617 0.001161 -0.001680 0.72797 5.80625 8.83149 0.000470 -0.002662 0.002864 2.66833 7.77328 0.68605 0.003622 -0.002859 0.012805 2.67169 9.74882 4.81377 0.001896 0.008404 0.016440 4.58459 7.77572 2.09258 0.003549 -0.006721 -0.007515 4.58993 9.70784 3.44350 -0.000998 -0.014913 -0.002521 2.71598 13.64579 4.69138 0.005647 -0.035798 -0.015504 4.64370 13.61474 3.33957 -0.003827 -0.003022 0.002038 2.68083 11.59686 0.72333 0.003162 0.004605 -0.013849 2.64295 5.80150 4.78999 0.001511 -0.007902 -0.002776 4.60838 11.61271 2.08872 -0.016116 0.012947 0.025247 4.55856 5.78710 3.40427 0.003421 0.005198 -0.001770 2.67084 7.78694 6.11570 0.002035 -0.002054 -0.001218 2.67339 9.71081 10.18003 0.003709 -0.011824 0.004689 4.58657 7.79103 7.51337 0.001674 -0.002759 0.003475 4.59107 9.75990 8.80693 -0.004309 -0.002833 -0.005217 2.67753 13.58513 10.31124 -0.009149 0.010645 0.001097 4.58502 13.63837 8.94491 -0.003779 -0.044955 0.033106 2.67334 11.73317 6.10783 0.005571 0.002236 0.011816 2.64265 5.78308 10.21674 0.001796 -0.000366 0.003441 4.59539 11.74054 7.50464 -0.005280 0.002068 0.001451 4.55811 5.80223 8.83180 0.002917 -0.005559 0.002196 4.59404 16.65533 8.05856 -0.108724 0.038769 -0.109820 2.73164 15.00323 5.63388 0.024548 -0.021546 0.006800 0.85120 14.93330 2.30259 0.005024 -0.005693 0.010249 2.55961 4.50377 5.86680 0.000945 -0.002080 -0.001103 0.64229 4.47692 2.34136 -0.000454 0.001492 0.001252 2.77512 14.91023 0.50781 0.011083 -0.013536 -0.004416 0.91287 15.14353 8.11776 0.024267 -0.056325 0.021863 2.55881 4.47587 0.44492 -0.000220 -0.000321 -0.001677 0.64432 4.51561 7.74600 -0.000285 0.001157 0.002119 6.49830 15.05794 5.66332 0.056679 0.084137 -0.005862 4.70504 14.93254 2.29431 0.006677 -0.007316 0.010812 6.39037 4.50708 5.86896 0.000388 0.001896 -0.000666 4.47517 4.47751 2.34118 0.000869 0.005736 0.002130 6.60278 14.93717 0.48115 -0.001860 -0.009326 -0.007308 4.54248 15.03273 8.06554 -0.011352 -0.030831 -0.038388 6.39090 4.47823 0.44389 0.000731 0.003833 -0.002194 4.47499 4.51101 7.74732 0.000723 -0.004005 0.003323 0.08749 15.02755 1.64789 -0.005511 -0.004343 0.010171 7.15100 4.42448 6.52117 0.002469 0.001104 0.000686 1.40053 4.38920 1.68881 0.002492 0.002287 0.001266 2.00756 15.03179 1.15175 -0.002124 -0.015112 -0.002551 0.15443 15.74780 8.00800 -0.087515 0.020562 0.006450 7.14872 4.39128 1.09719 0.001739 0.002739 -0.001123 1.40559 4.42868 7.09501 0.002073 0.002893 0.000838 7.20544 15.73885 5.61463 -0.093020 -0.075673 -0.003723 3.93016 15.03050 1.65262 -0.005602 0.000115 0.002581 3.32004 4.42001 6.51885 0.002084 0.001367 0.002294 5.23308 4.39105 1.68808 0.001722 0.001242 0.000495 5.83657 15.03907 1.13390 0.000914 0.001583 0.002585 3.31703 4.39012 1.09791 0.000859 0.000467 -0.000481 5.23618 4.42754 7.09576 0.002026 -0.001130 -0.000289 3.45538 18.32966 6.96340 0.000982 0.047907 -0.008510 3.51100 17.28978 6.92506 0.001170 -0.037729 0.050574 6.13193 17.06163 7.79971 0.016933 0.009947 0.018956 2.89989 17.23013 4.25739 0.023509 0.010175 -0.031893 4.29295 17.21524 9.52377 0.007609 0.010876 0.004772 0.99003 16.92328 5.87027 0.063233 0.037748 -0.042919 3.40341 20.06552 7.05333 0.012633 0.040739 -0.020200 4.41436 19.87191 5.78566 0.020389 0.124835 -0.020690 ----------------------------------------------------------------------------------- total drift: 0.043707 0.025330 -0.012300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3995088455 eV energy without entropy= -444.3799753991 energy(sigma->0) = -444.39299770 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.933 0.062 1.718 5 0.704 0.926 0.164 1.795 6 0.709 0.929 0.151 1.788 7 0.725 0.941 0.060 1.726 8 0.706 0.915 0.148 1.769 9 0.725 0.942 0.060 1.727 10 0.706 0.917 0.148 1.771 11 0.628 0.954 0.484 2.066 12 0.725 0.927 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.926 0.057 1.707 15 0.724 0.923 0.060 1.707 16 0.709 0.930 0.151 1.790 17 0.705 0.924 0.163 1.792 18 0.725 0.921 0.056 1.702 19 0.706 0.917 0.148 1.771 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.148 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.166 1.789 27 0.710 0.927 0.151 1.788 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.724 31 0.706 0.917 0.148 1.771 32 0.725 0.927 0.057 1.709 33 0.723 0.931 0.062 1.716 34 0.725 0.927 0.057 1.709 35 0.723 0.925 0.061 1.709 36 0.709 0.932 0.152 1.793 37 0.704 0.921 0.167 1.793 38 0.724 0.921 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.957 0.488 2.072 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.936 0.009 4.192 48 1.245 2.942 0.010 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.190 56 1.235 2.980 0.005 4.220 57 1.247 2.931 0.009 4.187 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 0.137 0.006 0.000 0.143 63 0.148 0.006 0.000 0.154 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 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.145 0.004 0.000 0.149 74 0.959 2.264 0.008 3.231 75 1.472 3.753 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.750 0.006 5.230 78 1.471 3.755 0.005 5.231 79 1.503 3.558 0.004 5.064 80 1.505 3.545 0.004 5.053 -------------------------------------------------- tot 61.82 110.42 5.01 177.25 total amount of memory used by VASP MPI-rank0 810212. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9197. 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): 756.237 User time (sec): 754.581 System time (sec): 1.656 Elapsed time (sec): 756.459 Maximum memory used (kb): 1580240. Average memory used (kb): N/A Minor page faults: 174353 Major page faults: 0 Voluntary context switches: 8629