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 16:45:19 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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37 7 0.848 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.350 0.659 0.518- 76 1.61 43 1.70 80 1.71 74 1.72 78 1.77 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 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 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.35 38 2.37 24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.352 0.541 0.435- 43 1.61 27 2.37 6 2.37 38 2.38 27 0.607 0.542 0.312- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 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 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.352 0.464 0.560- 23 2.37 26 2.38 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.590 0.663 0.744- 75 1.59 77 1.60 56 1.66 74 1.68 43 0.336 0.592 0.523- 26 1.61 11 1.70 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.109 0.604 0.781- 63 1.00 17 1.61 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 0.874 0.591 0.540- 66 0.99 5 1.64 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 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 1.02 16 1.67 56 0.596 0.597 0.744- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.109 0.626 0.704- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.952 0.622 0.533- 51 0.99 67 0.515 0.596 0.151- 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 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.440 0.752 0.650- 79 0.99 74 0.444 0.689 0.645- 42 1.68 11 1.72 75 0.787 0.680 0.720- 42 1.59 76 0.265 0.682 0.393- 11 1.61 77 0.544 0.680 0.882- 42 1.60 78 0.141 0.663 0.586- 11 1.77 79 0.436 0.791 0.661- 73 0.99 80 0.554 0.659 0.454- 11 1.71 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) 0.849556260 0.307998970 0.062510090 0.850201890 0.385323880 0.444316990 0.099509770 0.307669930 0.192492910 0.099607910 0.383625850 0.317710620 0.859972540 0.542866010 0.439739250 0.103725730 0.537834690 0.305039210 0.847553360 0.459067560 0.066566940 0.845907440 0.230025320 0.442228540 0.099419590 0.458696850 0.192388130 0.095657760 0.229231470 0.313631240 0.349933700 0.659412380 0.518052050 0.850149770 0.308258380 0.565134930 0.849442060 0.384693070 0.938944800 0.099838340 0.309621010 0.694703920 0.100588070 0.388269060 0.813160920 0.852483120 0.537560150 0.951020640 0.103671120 0.543073380 0.820751150 0.851215710 0.464412490 0.560101570 0.845956360 0.229316150 0.942555300 0.101278300 0.466646220 0.690304020 0.096150430 0.230517580 0.814920370 0.349604870 0.308012980 0.062619330 0.350134840 0.385018230 0.443467630 0.599637160 0.308215980 0.192449850 0.600707390 0.384113010 0.318160500 0.351948740 0.541210660 0.435379530 0.607096810 0.541934660 0.311856760 0.353966390 0.458934770 0.068983730 0.345508700 0.229687500 0.442079420 0.602523710 0.461127660 0.199368600 0.595791860 0.229773090 0.313869930 0.349099840 0.307955420 0.564783170 0.351197920 0.384896000 0.939737470 0.599461890 0.308756730 0.693558060 0.600188950 0.386876370 0.812183140 0.353992980 0.537137880 0.953506930 0.600992110 0.541661420 0.818758020 0.351612930 0.464044020 0.560318140 0.346201970 0.229310390 0.942687320 0.601502360 0.465005680 0.690789850 0.595993540 0.230020400 0.814600870 0.590037760 0.662773110 0.744114640 0.336027350 0.592483000 0.523055740 0.113112610 0.589480600 0.208416820 0.334859860 0.178117420 0.540305530 0.084564610 0.177491640 0.215913950 0.363891940 0.589465640 0.046748320 0.109335230 0.604437760 0.781155080 0.334855270 0.177815410 0.041058150 0.084970600 0.179998490 0.713828960 0.874371790 0.591028690 0.539890090 0.616695930 0.591473070 0.209954460 0.834603030 0.178569980 0.540738680 0.585031430 0.178125440 0.215882060 0.861485530 0.590111570 0.043820590 0.596036690 0.597120700 0.743734110 0.834867780 0.177812240 0.040893900 0.584751710 0.179230540 0.714272740 0.012913490 0.594378100 0.148999370 0.933748330 0.175332790 0.600982920 0.183571610 0.173933080 0.155797170 0.263558100 0.594152700 0.106856170 0.108832920 0.626214380 0.703757760 0.933876030 0.174127040 0.100990760 0.184547780 0.176097170 0.654126240 0.951774170 0.622011100 0.533068170 0.515077660 0.595605640 0.151330070 0.433874030 0.174728500 0.600561240 0.684004910 0.174477790 0.155754660 0.762925780 0.594542980 0.105619550 0.433852950 0.174295160 0.101207010 0.684097940 0.175663300 0.654262520 0.440257960 0.752340580 0.650380270 0.444199130 0.688800180 0.645084470 0.786927420 0.680467840 0.720396360 0.264923890 0.682154220 0.392516440 0.544017770 0.679663600 0.882322630 0.140638300 0.662576580 0.586304030 0.436258460 0.790976720 0.660662820 0.553680770 0.658546300 0.454055110 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) 0.84955626 0.30799897 0.06251009 0.85020189 0.38532388 0.44431699 0.09950977 0.30766993 0.19249291 0.09960791 0.38362585 0.31771062 0.85997254 0.54286601 0.43973925 0.10372573 0.53783469 0.30503921 0.84755336 0.45906756 0.06656694 0.84590744 0.23002532 0.44222854 0.09941959 0.45869685 0.19238813 0.09565776 0.22923147 0.31363124 0.34993370 0.65941238 0.51805205 0.85014977 0.30825838 0.56513493 0.84944206 0.38469307 0.93894480 0.09983834 0.30962101 0.69470392 0.10058807 0.38826906 0.81316092 0.85248312 0.53756015 0.95102064 0.10367112 0.54307338 0.82075115 0.85121571 0.46441249 0.56010157 0.84595636 0.22931615 0.94255530 0.10127830 0.46664622 0.69030402 0.09615043 0.23051758 0.81492037 0.34960487 0.30801298 0.06261933 0.35013484 0.38501823 0.44346763 0.59963716 0.30821598 0.19244985 0.60070739 0.38411301 0.31816050 0.35194874 0.54121066 0.43537953 0.60709681 0.54193466 0.31185676 0.35396639 0.45893477 0.06898373 0.34550870 0.22968750 0.44207942 0.60252371 0.46112766 0.19936860 0.59579186 0.22977309 0.31386993 0.34909984 0.30795542 0.56478317 0.35119792 0.38489600 0.93973747 0.59946189 0.30875673 0.69355806 0.60018895 0.38687637 0.81218314 0.35399298 0.53713788 0.95350693 0.60099211 0.54166142 0.81875802 0.35161293 0.46404402 0.56031814 0.34620197 0.22931039 0.94268732 0.60150236 0.46500568 0.69078985 0.59599354 0.23002040 0.81460087 0.59003776 0.66277311 0.74411464 0.33602735 0.59248300 0.52305574 0.11311261 0.58948060 0.20841682 0.33485986 0.17811742 0.54030553 0.08456461 0.17749164 0.21591395 0.36389194 0.58946564 0.04674832 0.10933523 0.60443776 0.78115508 0.33485527 0.17781541 0.04105815 0.08497060 0.17999849 0.71382896 0.87437179 0.59102869 0.53989009 0.61669593 0.59147307 0.20995446 0.83460303 0.17856998 0.54073868 0.58503143 0.17812544 0.21588206 0.86148553 0.59011157 0.04382059 0.59603669 0.59712070 0.74373411 0.83486778 0.17781224 0.04089390 0.58475171 0.17923054 0.71427274 0.01291349 0.59437810 0.14899937 0.93374833 0.17533279 0.60098292 0.18357161 0.17393308 0.15579717 0.26355810 0.59415270 0.10685617 0.10883292 0.62621438 0.70375776 0.93387603 0.17412704 0.10099076 0.18454778 0.17609717 0.65412624 0.95177417 0.62201110 0.53306817 0.51507766 0.59560564 0.15133007 0.43387403 0.17472850 0.60056124 0.68400491 0.17447779 0.15575466 0.76292578 0.59454298 0.10561955 0.43385295 0.17429516 0.10120701 0.68409794 0.17566330 0.65426252 0.44025796 0.75234058 0.65038027 0.44419913 0.68880018 0.64508447 0.78692742 0.68046784 0.72039636 0.26492389 0.68215422 0.39251644 0.54401777 0.67966360 0.88232263 0.14063830 0.66257658 0.58630403 0.43625846 0.79097672 0.66066282 0.55368077 0.65854630 0.45405511 position of ions in cartesian coordinates (Angst): 6.51023458 7.80044351 0.67743810 6.51518210 9.75878965 4.81517874 0.76255332 7.79211018 2.08609571 0.76330538 9.71578500 3.44311259 6.59005557 13.74873314 4.76556858 0.79486064 13.62130893 3.30578923 6.49488615 11.62643684 0.72140324 6.48227330 5.82566726 4.79254567 0.76186226 11.61704816 2.08496019 0.73303498 5.80556206 3.39890329 2.68157694 16.70040982 5.61426476 6.51478270 7.80701338 6.12451417 6.50935945 9.74281363 10.17558892 0.76507118 7.84152362 7.52868700 0.77081644 9.83337987 8.81243631 6.53266340 13.61435587 10.30645794 0.79444216 13.75398504 8.89469361 6.52295111 11.76180360 6.06996634 6.48264818 5.80770668 10.21471685 0.77610574 11.81837550 7.48100414 0.73681036 5.83813433 8.83150393 2.67905708 7.80079833 0.67862196 2.68311829 9.75104870 4.80597401 4.59507952 7.80593955 2.08562906 4.60328080 9.72812291 3.44798806 2.69701839 13.70680942 4.71832117 4.65224356 13.72514559 3.37967279 2.71247984 11.62307377 0.74759462 2.64766772 5.81711156 4.79092962 4.61719944 11.67861134 2.16060935 4.56561260 5.81927923 3.40149004 2.67518698 7.79934056 6.12070206 2.69126478 9.74795308 10.18417929 4.59373641 7.81963470 7.51626902 4.59930794 9.79810832 8.80183986 2.71268361 13.60366138 10.33340251 4.60546264 13.71822546 8.87309354 2.69444504 11.75247166 6.07231337 2.65298032 5.80756080 10.21614759 4.60937273 11.77682685 7.48626921 4.56715810 5.82554265 8.82804142 4.52151836 16.78552434 8.06416382 2.57501119 15.00534295 5.66849105 0.86679324 14.92930357 2.25866727 2.56606459 4.51103740 5.85543151 0.64802706 4.49518877 2.33991561 2.78854033 14.92892469 0.50662370 0.83784680 15.30811160 8.46558070 2.56602942 4.50338864 0.44495785 0.65113820 4.55867776 7.73595004 6.70039846 14.96851081 5.85092928 4.72580258 14.97976527 2.27533107 6.39564648 4.52249903 5.86012567 4.48315435 4.51124052 2.33957001 6.60164976 14.94528364 0.47489513 4.56748876 15.12279827 8.06003992 6.39767528 4.50330835 0.44317783 4.48101083 4.53922850 7.74075939 0.09895737 15.05333864 1.61474491 7.15540683 4.44051331 6.51300816 1.40672760 4.40506397 1.68841444 2.01967208 15.04763011 1.15802810 0.83399755 15.85963063 7.62680582 7.15638541 4.40997624 1.09446312 1.41420809 4.45987215 7.08893614 7.29354064 15.75317752 5.77699836 3.94709162 15.08442756 1.64000331 3.32482008 4.42520894 6.50843830 5.24159803 4.41885941 1.68795375 5.84637654 15.05751442 1.14462652 3.32465854 4.41423408 1.09680668 5.24231092 4.44888387 7.09041304 3.37374077 19.05392800 7.04834008 3.40394235 17.44469112 6.99094812 6.03030351 17.23366461 7.80712266 2.03013826 17.27637421 4.25380271 4.16886257 17.21329627 9.56195975 1.07772536 16.78054698 6.35392921 3.34309220 20.03243461 7.15977475 4.24291111 16.67847530 4.92071328 -------------------------------------------------------------------------------------------------------- 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 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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 2357 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 : 1704 total energy-change (2. order) : 0.2097369E+04 (-0.1161182E+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 = 24157.15287930 -Hartree energ DENC = -38330.92447815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29096745 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00067164 eigenvalues EBANDS = -539.23863272 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.36876041 eV energy without entropy = 2097.36808877 energy(sigma->0) = 2097.36853653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240167E+04 (-0.2150339E+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 = 24157.15287930 -Hartree energ DENC = -38330.92447815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29096745 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01611285 eigenvalues EBANDS = -2779.42119360 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.79835925 eV energy without entropy = -142.81447210 energy(sigma->0) = -142.80373020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3236628E+03 (-0.3203287E+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 = 24157.15287930 -Hartree energ DENC = -38330.92447815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29096745 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01480626 eigenvalues EBANDS = -3103.05306515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.46114991 eV energy without entropy = -466.44634365 energy(sigma->0) = -466.45621449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1277155E+02 (-0.1272202E+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 = 24157.15287930 -Hartree energ DENC = -38330.92447815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29096745 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01599213 eigenvalues EBANDS = -3115.82342519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.23269583 eV energy without entropy = -479.21670370 energy(sigma->0) = -479.22736512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4598518E+00 (-0.4596049E+00) number of electron 325.9999812 magnetization augmentation part 12.2085589 magnetization Broyden mixing: rms(total) = 0.42759E+01 rms(broyden)= 0.42726E+01 rms(prec ) = 0.44592E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38330.92447815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.29096745 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01602559 eigenvalues EBANDS = -3116.28324355 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.69254764 eV energy without entropy = -479.67652205 energy(sigma->0) = -479.68720578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3254205E+02 (-0.1428753E+02) number of electron 325.9999846 magnetization augmentation part 9.4475186 magnetization Broyden mixing: rms(total) = 0.27127E+01 rms(broyden)= 0.27107E+01 rms(prec ) = 0.27732E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38736.47081430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.53173585 PAW double counting = 19912.25091583 -19243.27793628 entropy T*S EENTRO = 0.00977265 eigenvalues EBANDS = -2698.22892407 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.15049682 eV energy without entropy = -447.16026946 energy(sigma->0) = -447.15375437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1879336E+01 (-0.7400490E+01) number of electron 325.9999856 magnetization augmentation part 9.1101141 magnetization Broyden mixing: rms(total) = 0.13648E+01 rms(broyden)= 0.13630E+01 rms(prec ) = 0.14316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9959 1.1986 0.7933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38791.36350619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.54216559 PAW double counting = 26913.80389891 -26244.86172938 entropy T*S EENTRO = -0.01449532 eigenvalues EBANDS = -2649.17091961 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.02983250 eV energy without entropy = -449.01533718 energy(sigma->0) = -449.02500073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.2759733E+01 (-0.8052863E+00) number of electron 325.9999851 magnetization augmentation part 9.0807728 magnetization Broyden mixing: rms(total) = 0.87412E+00 rms(broyden)= 0.87230E+00 rms(prec ) = 0.92968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 1.4502 1.1639 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38799.63622966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.11010154 PAW double counting = 30862.48052776 -30193.13331086 entropy T*S EENTRO = -0.02190215 eigenvalues EBANDS = -2641.10403916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.27009903 eV energy without entropy = -446.24819688 energy(sigma->0) = -446.26279831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5642959E+00 (-0.1573451E+01) number of electron 325.9999852 magnetization augmentation part 9.4158915 magnetization Broyden mixing: rms(total) = 0.49356E+00 rms(broyden)= 0.49047E+00 rms(prec ) = 0.57142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1437 2.1927 0.9662 0.9662 0.4498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38818.67912540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75387083 PAW double counting = 33177.98887159 -32508.51340933 entropy T*S EENTRO = -0.00672685 eigenvalues EBANDS = -2624.41262929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.83439493 eV energy without entropy = -446.82766809 energy(sigma->0) = -446.83215265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.8533358E+00 (-0.6521352E-01) number of electron 325.9999849 magnetization augmentation part 9.2075905 magnetization Broyden mixing: rms(total) = 0.30289E+00 rms(broyden)= 0.30051E+00 rms(prec ) = 0.33235E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 2.2673 1.0727 1.0727 0.8536 0.4075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.82154218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.56260640 PAW double counting = 35001.77934190 -34332.56038333 entropy T*S EENTRO = -0.05420279 eigenvalues EBANDS = -2598.92163261 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98105910 eV energy without entropy = -445.92685631 energy(sigma->0) = -445.96299150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.9139905E-01 (-0.1987238E+00) number of electron 325.9999854 magnetization augmentation part 9.3205301 magnetization Broyden mixing: rms(total) = 0.38026E+00 rms(broyden)= 0.37800E+00 rms(prec ) = 0.44475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0996 2.2957 1.5101 0.9492 0.9492 0.5428 0.3509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38850.77602414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99659086 PAW double counting = 35064.59671064 -34395.32062046 entropy T*S EENTRO = -0.00007072 eigenvalues EBANDS = -2594.60379784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07245815 eV energy without entropy = -446.07238743 energy(sigma->0) = -446.07243458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.5367205E-01 (-0.2172746E+00) number of electron 325.9999850 magnetization augmentation part 9.1246784 magnetization Broyden mixing: rms(total) = 0.34522E+00 rms(broyden)= 0.34207E+00 rms(prec ) = 0.39024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1862 2.3186 2.3186 0.9497 0.9497 0.9450 0.5090 0.3126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38849.31328516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17786390 PAW double counting = 35045.55924467 -34376.24063465 entropy T*S EENTRO = -0.04264219 eigenvalues EBANDS = -2596.19408618 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01878610 eV energy without entropy = -445.97614392 energy(sigma->0) = -446.00457204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.4497658E-01 (-0.2070522E+00) number of electron 325.9999853 magnetization augmentation part 9.3358853 magnetization Broyden mixing: rms(total) = 0.39200E+00 rms(broyden)= 0.38944E+00 rms(prec ) = 0.45254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1250 2.3824 2.3824 0.9585 0.9585 0.9280 0.6406 0.4614 0.2880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38847.42098415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92424325 PAW double counting = 34728.40640184 -34058.93730503 entropy T*S EENTRO = -0.00523305 eigenvalues EBANDS = -2598.06563906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06376269 eV energy without entropy = -446.05852963 energy(sigma->0) = -446.06201833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.1142178E+00 (-0.2242805E-01) number of electron 325.9999851 magnetization augmentation part 9.2529139 magnetization Broyden mixing: rms(total) = 0.69932E-01 rms(broyden)= 0.67848E-01 rms(prec ) = 0.80106E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1150 2.4715 2.4715 1.0570 0.9841 0.9841 0.6491 0.6491 0.4773 0.2917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38846.53812531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02055900 PAW double counting = 34729.96241126 -34060.49169211 entropy T*S EENTRO = -0.07349349 eigenvalues EBANDS = -2598.86395777 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94954492 eV energy without entropy = -445.87605143 energy(sigma->0) = -445.92504709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.6304599E-02 (-0.3209220E-02) number of electron 325.9999851 magnetization augmentation part 9.2365272 magnetization Broyden mixing: rms(total) = 0.23052E-01 rms(broyden)= 0.21478E-01 rms(prec ) = 0.25159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1057 2.5856 2.5856 1.1536 0.8937 0.8937 0.7728 0.7728 0.6284 0.4793 0.2913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38846.53855465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04893299 PAW double counting = 34719.08635312 -34049.60742017 entropy T*S EENTRO = -0.07889817 eigenvalues EBANDS = -2598.90101615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95584952 eV energy without entropy = -445.87695135 energy(sigma->0) = -445.92955013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2519018E-02 (-0.3574871E-03) number of electron 325.9999851 magnetization augmentation part 9.2356084 magnetization Broyden mixing: rms(total) = 0.10661E-01 rms(broyden)= 0.10582E-01 rms(prec ) = 0.14064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1249 2.8073 2.2684 1.7259 0.9796 0.9796 0.8833 0.6835 0.6835 0.6016 0.4700 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38846.53562937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08527395 PAW double counting = 34681.01317458 -34011.52450773 entropy T*S EENTRO = -0.07843278 eigenvalues EBANDS = -2598.95300070 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95836854 eV energy without entropy = -445.87993575 energy(sigma->0) = -445.93222428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2257839E-02 (-0.1716321E-03) number of electron 325.9999851 magnetization augmentation part 9.2267664 magnetization Broyden mixing: rms(total) = 0.24118E-01 rms(broyden)= 0.24048E-01 rms(prec ) = 0.28200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 2.9608 2.1898 2.1898 0.9432 0.9432 0.7664 0.7664 0.8115 0.6981 0.6216 0.4796 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38846.79134385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13274396 PAW double counting = 34684.40409829 -34014.92379898 entropy T*S EENTRO = -0.07881280 eigenvalues EBANDS = -2598.73826651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96062638 eV energy without entropy = -445.88181357 energy(sigma->0) = -445.93435544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2026510E-02 (-0.1421988E-03) number of electron 325.9999851 magnetization augmentation part 9.2371399 magnetization Broyden mixing: rms(total) = 0.18124E-01 rms(broyden)= 0.17920E-01 rms(prec ) = 0.21651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 3.2077 2.3955 1.9328 1.3284 0.9054 0.9054 0.8404 0.8404 0.7684 0.7684 0.7001 0.4770 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38846.60766916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12853756 PAW double counting = 34667.83310195 -33998.35340892 entropy T*S EENTRO = -0.07878767 eigenvalues EBANDS = -2598.91918014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96265289 eV energy without entropy = -445.88386522 energy(sigma->0) = -445.93639033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2608940E-02 (-0.1670008E-03) number of electron 325.9999851 magnetization augmentation part 9.2278887 magnetization Broyden mixing: rms(total) = 0.25654E-01 rms(broyden)= 0.25501E-01 rms(prec ) = 0.29344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 3.2419 2.4432 2.4432 1.3787 1.0265 1.0265 0.8894 0.8894 0.7540 0.7540 0.6380 0.6380 0.4799 0.2912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.95429959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11628645 PAW double counting = 34654.14963009 -33984.66702321 entropy T*S EENTRO = -0.07845826 eigenvalues EBANDS = -2599.56615081 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96526183 eV energy without entropy = -445.88680357 energy(sigma->0) = -445.93910907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1442612E-02 (-0.7491703E-04) number of electron 325.9999851 magnetization augmentation part 9.2347801 magnetization Broyden mixing: rms(total) = 0.46333E-02 rms(broyden)= 0.44605E-02 rms(prec ) = 0.52436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 3.7312 2.5254 2.3651 1.9960 0.9593 0.9593 1.0418 1.0418 0.7439 0.7439 0.2912 0.6993 0.6993 0.4789 0.6229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.84659283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11654437 PAW double counting = 34661.11914298 -33991.63725837 entropy T*S EENTRO = -0.07829060 eigenvalues EBANDS = -2599.67500349 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96670444 eV energy without entropy = -445.88841384 energy(sigma->0) = -445.94060757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1277095E-02 (-0.4691480E-04) number of electron 325.9999851 magnetization augmentation part 9.2354754 magnetization Broyden mixing: rms(total) = 0.36673E-02 rms(broyden)= 0.36375E-02 rms(prec ) = 0.41552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2855 4.4042 2.8137 2.3615 1.5488 1.1708 1.1708 0.9845 0.9845 0.7559 0.7559 0.2912 0.7861 0.7861 0.4790 0.6378 0.6378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.72685293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11935298 PAW double counting = 34661.28777101 -33991.80474824 entropy T*S EENTRO = -0.07838153 eigenvalues EBANDS = -2599.79987634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96798153 eV energy without entropy = -445.88960001 energy(sigma->0) = -445.94185436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.5900782E-03 (-0.2230066E-04) number of electron 325.9999851 magnetization augmentation part 9.2370827 magnetization Broyden mixing: rms(total) = 0.13457E-01 rms(broyden)= 0.13425E-01 rms(prec ) = 0.15437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 4.8018 2.8195 2.4226 1.5594 1.1827 1.1827 0.9652 0.9652 0.2912 0.8467 0.8467 0.7779 0.7779 0.4791 0.6954 0.6954 0.6450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.75580380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12261565 PAW double counting = 34664.72959452 -33995.24926625 entropy T*S EENTRO = -0.07851272 eigenvalues EBANDS = -2599.77195252 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96857161 eV energy without entropy = -445.89005889 energy(sigma->0) = -445.94240071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1688 total energy-change (2. order) :-0.1371679E-03 (-0.1597652E-04) number of electron 325.9999851 magnetization augmentation part 9.2336337 magnetization Broyden mixing: rms(total) = 0.17114E-02 rms(broyden)= 0.14623E-02 rms(prec ) = 0.17163E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 5.7154 2.9342 2.2353 1.7645 1.7645 1.1121 1.1121 0.9333 0.9333 0.9302 0.9302 0.7725 0.7725 0.2912 0.4792 0.6862 0.6862 0.6186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.64317058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12085855 PAW double counting = 34665.65307353 -33996.17215637 entropy T*S EENTRO = -0.07862644 eigenvalues EBANDS = -2599.88344097 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96870878 eV energy without entropy = -445.89008234 energy(sigma->0) = -445.94249996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.2866093E-03 (-0.6277250E-05) number of electron 325.9999851 magnetization augmentation part 9.2353773 magnetization Broyden mixing: rms(total) = 0.39809E-02 rms(broyden)= 0.39756E-02 rms(prec ) = 0.46161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 6.4036 3.1247 2.4565 2.0331 1.5933 1.1017 1.1017 1.0332 1.0332 1.0236 0.8943 0.8943 0.7772 0.7772 0.2912 0.4792 0.6971 0.6971 0.6226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.56756739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11647450 PAW double counting = 34665.23669809 -33995.75503087 entropy T*S EENTRO = -0.07860324 eigenvalues EBANDS = -2599.95571999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96899539 eV energy without entropy = -445.89039215 energy(sigma->0) = -445.94279431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1336 total energy-change (2. order) :-0.1620173E-03 (-0.4725773E-05) number of electron 325.9999851 magnetization augmentation part 9.2331147 magnetization Broyden mixing: rms(total) = 0.40922E-02 rms(broyden)= 0.40518E-02 rms(prec ) = 0.47070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 7.0500 3.0822 2.4928 2.4928 1.3504 1.3504 1.1334 1.1334 0.9504 0.9504 0.8678 0.8678 0.7761 0.7761 0.2912 0.4792 0.7885 0.6823 0.6823 0.6009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.56844275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11988019 PAW double counting = 34667.46215653 -33997.98150171 entropy T*S EENTRO = -0.07859936 eigenvalues EBANDS = -2599.95740381 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96915740 eV energy without entropy = -445.89055805 energy(sigma->0) = -445.94295762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.4340525E-04 (-0.7894557E-06) number of electron 325.9999851 magnetization augmentation part 9.2337077 magnetization Broyden mixing: rms(total) = 0.16676E-02 rms(broyden)= 0.16658E-02 rms(prec ) = 0.19371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4334 7.1557 3.1764 2.5121 2.5121 1.2190 1.2190 1.2711 1.2711 1.0036 1.0036 0.2912 0.7883 0.7883 0.8098 0.8098 0.9057 0.9057 0.4792 0.6866 0.6866 0.6056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.55982888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11931634 PAW double counting = 34666.77114183 -33997.29017932 entropy T*S EENTRO = -0.07859070 eigenvalues EBANDS = -2599.96581359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96920081 eV energy without entropy = -445.89061011 energy(sigma->0) = -445.94300391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2887766E-04 (-0.4190320E-06) number of electron 325.9999851 magnetization augmentation part 9.2342733 magnetization Broyden mixing: rms(total) = 0.44251E-03 rms(broyden)= 0.40929E-03 rms(prec ) = 0.46736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4826 7.4783 2.9631 2.9631 2.3730 1.8677 1.4715 1.4715 1.1775 1.1775 0.9970 0.9970 0.2912 0.7896 0.7896 0.8102 0.8102 0.8793 0.8793 0.4792 0.6740 0.6740 0.6033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.56015382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11922753 PAW double counting = 34666.95928442 -33997.47829761 entropy T*S EENTRO = -0.07859642 eigenvalues EBANDS = -2599.96544730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96922969 eV energy without entropy = -445.89063327 energy(sigma->0) = -445.94303088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3615299E-04 (-0.1717736E-06) number of electron 325.9999851 magnetization augmentation part 9.2341414 magnetization Broyden mixing: rms(total) = 0.14609E-03 rms(broyden)= 0.14601E-03 rms(prec ) = 0.18065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5135 7.6758 3.8945 3.0021 2.3047 2.3047 1.1766 1.1766 1.2994 1.2994 0.2912 0.9691 0.9691 0.9390 0.9390 0.9358 0.7855 0.7855 0.8134 0.8134 0.4792 0.6764 0.6764 0.6044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.55287917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11952919 PAW double counting = 34666.72268217 -33997.24192239 entropy T*S EENTRO = -0.07860264 eigenvalues EBANDS = -2599.97282651 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96926584 eV energy without entropy = -445.89066320 energy(sigma->0) = -445.94306496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.1506611E-04 (-0.8452954E-07) number of electron 325.9999851 magnetization augmentation part 9.2341137 magnetization Broyden mixing: rms(total) = 0.24529E-03 rms(broyden)= 0.24505E-03 rms(prec ) = 0.28496E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 7.7040 3.9102 3.0974 2.3225 2.3225 1.1751 1.1751 1.2574 1.2574 1.0806 1.0806 1.0200 1.0200 0.2912 0.7876 0.7876 0.8043 0.8043 0.4792 0.8592 0.7753 0.6721 0.6721 0.6044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.54555949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11931068 PAW double counting = 34666.76769861 -33997.28694019 entropy T*S EENTRO = -0.07859357 eigenvalues EBANDS = -2599.97995046 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96928091 eV energy without entropy = -445.89068733 energy(sigma->0) = -445.94308305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.3387719E-05 (-0.3007096E-07) number of electron 325.9999851 magnetization augmentation part 9.2341137 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24157.15287930 -Hartree energ DENC = -38845.54099029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11912214 PAW double counting = 34666.61594166 -33997.13508751 entropy T*S EENTRO = -0.07859321 eigenvalues EBANDS = -2599.98443060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96928429 eV energy without entropy = -445.89069109 energy(sigma->0) = -445.94308656 -------------------------------------------------------------------------------------------------------- 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 -89.9318 2 -89.9384 3 -89.9261 4 -89.9177 5 -90.0711 6 -90.0818 7 -89.8095 8 -90.2784 9 -89.8023 10 -90.2704 11 -89.7690 12 -89.9005 13 -89.9375 14 -89.9289 15 -90.0234 16 -90.2346 17 -90.1995 18 -89.9157 19 -90.2619 20 -89.9793 21 -90.2774 22 -89.9321 23 -89.9455 24 -89.9317 25 -89.9081 26 -89.9874 27 -90.1466 28 -89.8105 29 -90.2801 30 -89.8330 31 -90.2736 32 -89.9016 33 -89.9466 34 -89.9116 35 -89.9844 36 -90.2131 37 -90.3187 38 -89.9168 39 -90.2632 40 -89.9741 41 -90.2743 42 -90.0330 43 -76.0729 44 -76.8482 45 -77.0492 46 -77.0499 47 -76.8080 48 -76.2682 49 -77.0518 50 -77.0586 51 -76.3729 52 -76.8245 53 -77.0432 54 -77.0502 55 -76.8437 56 -76.5659 57 -77.0521 58 -77.0472 59 -40.0439 60 -40.3578 61 -40.3862 62 -39.9274 63 -39.3844 64 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-.770E+01 0.197E-02 0.199E-02 0.949E-03 0.132E+02 -.822E+03 -.265E+02 -.148E+02 0.867E+03 0.318E+02 0.164E+01 -.455E+02 -.526E+01 0.223E-04 -.214E-02 -.106E-03 -.237E+03 -.696E+03 0.232E+03 0.269E+03 0.698E+03 -.246E+03 -.318E+02 -.236E+01 0.141E+02 -.721E-03 0.212E-02 0.327E-02 ----------------------------------------------------------------------------------------------- -.802E+02 0.692E+02 0.396E+02 0.171E-12 0.227E-12 0.114E-12 0.802E+02 -.693E+02 -.396E+02 0.969E-05 0.224E-01 0.185E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51023 7.80044 0.67744 0.003281 -0.004864 -0.000139 6.51518 9.75879 4.81518 0.003922 -0.007424 0.003371 0.76255 7.79211 2.08610 0.002590 0.000493 0.003513 0.76331 9.71579 3.44311 0.009706 -0.002285 0.002935 6.59006 13.74873 4.76557 0.035172 0.031894 0.009147 0.79486 13.62131 3.30579 0.001824 0.005637 -0.020749 6.49489 11.62644 0.72140 0.024570 -0.006599 -0.014099 6.48227 5.82567 4.79255 0.002094 -0.000873 0.003331 0.76186 11.61705 2.08496 0.006284 0.009754 0.017099 0.73303 5.80556 3.39890 -0.000063 0.000458 -0.002033 2.68158 16.70041 5.61426 0.233327 -0.214502 -0.065598 6.51478 7.80701 6.12451 0.000951 -0.001992 0.001760 6.50936 9.74281 10.17559 0.007390 -0.007809 -0.007087 0.76507 7.84152 7.52869 0.005246 0.007193 -0.000722 0.77082 9.83338 8.81244 0.008725 0.013920 -0.016425 6.53266 13.61436 10.30646 -0.017082 0.016703 0.002665 0.79444 13.75399 8.89469 0.007312 0.150215 -0.038138 6.52295 11.76180 6.06997 0.001387 -0.009879 0.021084 6.48265 5.80771 10.21472 0.001790 0.000706 0.001282 0.77611 11.81838 7.48100 0.005940 0.012460 -0.006306 0.73681 5.83813 8.83150 0.002688 0.001651 0.002477 2.67906 7.80080 0.67862 -0.000699 0.001300 -0.000581 2.68312 9.75105 4.80597 -0.001822 0.031562 0.031115 4.59508 7.80594 2.08563 -0.000026 -0.005576 0.000686 4.60328 9.72812 3.44799 -0.007414 -0.001605 0.002821 2.69702 13.70681 4.71832 -0.006498 -0.017355 -0.019274 4.65224 13.72515 3.37967 0.052976 0.010362 -0.028097 2.71248 11.62307 0.74759 -0.007578 -0.009579 -0.006713 2.64767 5.81711 4.79093 0.001775 0.011326 0.004975 4.61720 11.67861 2.16061 0.005329 -0.008895 -0.015111 4.56561 5.81928 3.40149 0.002329 -0.003214 -0.000485 2.67519 7.79934 6.12070 0.001106 0.020036 -0.011625 2.69126 9.74795 10.18418 -0.004527 -0.006392 -0.001166 4.59374 7.81963 7.51627 -0.002377 -0.000445 0.000209 4.59931 9.79811 8.80184 -0.004561 -0.000569 0.003401 2.71268 13.60366 10.33340 0.010627 0.000324 0.000332 4.60546 13.71823 8.87309 0.003272 -0.025577 0.012281 2.69445 11.75247 6.07231 0.000616 -0.016070 -0.003743 2.65298 5.80756 10.21615 0.003205 0.002075 0.001856 4.60937 11.77683 7.48627 -0.010401 0.023591 -0.000711 4.56716 5.82554 8.82804 0.002007 0.001062 -0.000645 4.52152 16.78552 8.06416 -0.056575 0.060316 0.011122 2.57501 15.00534 5.66849 -0.126303 -0.124885 0.159007 0.86679 14.92930 2.25867 -0.005022 -0.000893 -0.003356 2.56606 4.51104 5.85543 0.003365 0.006896 0.002903 0.64803 4.49519 2.33992 0.003664 -0.001239 -0.001751 2.78854 14.92892 0.50662 -0.001311 -0.008803 0.004406 0.83785 15.30811 8.46558 -0.017240 -0.046443 -0.065316 2.56603 4.50339 0.44496 0.003471 -0.000164 0.002421 0.65114 4.55868 7.73595 0.003755 0.001524 -0.001413 6.70040 14.96851 5.85093 0.020195 -0.092839 -0.001520 4.72580 14.97977 2.27533 0.012882 -0.020669 -0.027037 6.39565 4.52250 5.86013 0.003434 -0.002620 0.002102 4.48315 4.51124 2.33957 0.002281 -0.003884 -0.004042 6.60165 14.94528 0.47490 -0.007154 0.004901 0.025302 4.56749 15.12280 8.06004 -0.064818 0.006152 -0.006981 6.39768 4.50331 0.44318 0.003364 -0.000137 0.001737 4.48101 4.53923 7.74076 0.005099 -0.000766 -0.001717 0.09896 15.05334 1.61474 -0.003565 -0.003881 -0.000366 7.15541 4.44051 6.51301 -0.000471 -0.000591 -0.002439 1.40673 4.40506 1.68841 -0.000129 -0.000672 0.001685 2.01967 15.04763 1.15803 0.002252 0.008101 0.002575 0.83400 15.85963 7.62681 0.133865 -0.060990 0.031799 7.15639 4.40998 1.09446 -0.000202 -0.000703 -0.002698 1.41421 4.45987 7.08894 -0.000888 0.000827 0.002262 7.29354 15.75318 5.77700 -0.010266 0.057498 -0.038297 3.94709 15.08443 1.64000 0.000625 0.016357 0.013149 3.32482 4.42521 6.50844 0.000938 0.002203 -0.003065 5.24160 4.41886 1.68795 0.000330 -0.000411 0.000959 5.84638 15.05751 1.14463 -0.009313 0.010363 0.001358 3.32466 4.41423 1.09681 0.000117 -0.000752 -0.001634 5.24231 4.44888 7.09041 -0.000009 -0.002254 0.002293 3.37374 19.05393 7.04834 -0.071970 0.206643 0.098228 3.40394 17.44469 6.99095 0.036638 0.047223 -0.012101 6.03030 17.23366 7.80712 -0.035030 0.071921 -0.048630 2.03014 17.27637 4.25380 -0.035701 0.180012 -0.021091 4.16886 17.21330 9.56196 0.008538 -0.032068 0.098000 1.07773 16.78055 6.35393 -0.067478 -0.082883 0.054615 3.34309 20.03243 7.15977 0.020774 -0.071676 -0.042310 4.24291 16.67848 4.92071 -0.136535 -0.121931 -0.097053 ----------------------------------------------------------------------------------- total drift: 0.017948 -0.017110 0.068863 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9692842945 eV energy without entropy= -445.8906910895 energy(sigma->0) = -445.94308656 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.707 4 0.723 0.934 0.063 1.720 5 0.705 0.917 0.172 1.794 6 0.714 0.919 0.153 1.785 7 0.727 0.940 0.059 1.726 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.597 0.895 0.460 1.953 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.775 17 0.709 0.904 0.183 1.795 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.713 24 0.725 0.924 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.706 0.928 0.186 1.820 27 0.714 0.905 0.153 1.771 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.926 0.057 1.708 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 0.718 0.906 0.154 1.778 37 0.707 0.903 0.176 1.786 38 0.727 0.919 0.055 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.953 0.483 2.065 43 1.242 2.959 0.006 4.207 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 2.937 0.009 4.194 48 1.241 2.952 0.008 4.200 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.947 0.009 4.199 52 1.247 2.939 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.141 63 0.133 0.006 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.130 0.007 0.000 0.137 74 1.009 2.080 0.006 3.095 75 1.475 3.749 0.006 5.229 76 1.473 3.753 0.005 5.231 77 1.474 3.750 0.006 5.229 78 1.471 3.742 0.003 5.216 79 1.471 3.740 0.006 5.218 80 1.476 3.725 0.004 5.205 -------------------------------------------------- tot 61.80 110.35 5.04 177.19 total amount of memory used by VASP MPI-rank0 810218. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9203. 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): 796.872 User time (sec): 794.904 System time (sec): 1.968 Elapsed time (sec): 796.924 Maximum memory used (kb): 1598600. Average memory used (kb): N/A Minor page faults: 166587 Major page faults: 0 Voluntary context switches: 8852