vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 08:55:52 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.859 0.542 0.438- 51 1.64 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.346 0.656 0.521- 76 1.58 43 1.66 78 1.68 74 1.71 80 1.91 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.38 37 2.39 17 0.103 0.542 0.821- 48 1.55 16 2.38 36 2.39 20 2.39 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.38 17 2.39 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.539 0.435- 43 1.65 6 2.36 27 2.36 38 2.37 27 0.606 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.39 28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.39 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.68 28 2.35 37 2.38 17 2.39 37 0.600 0.541 0.820- 56 1.65 36 2.38 40 2.38 16 2.39 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.597 0.661 0.742- 75 1.59 77 1.59 56 1.64 74 1.70 43 0.329 0.590 0.528- 26 1.65 11 1.66 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.111 0.600 0.775- 63 1.00 17 1.55 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.867 0.592 0.535- 66 0.98 5 1.64 52 0.617 0.591 0.208- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.594 0.597 0.743- 42 1.64 37 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.085 0.628 0.711- 48 1.00 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.533- 51 0.98 67 0.515 0.595 0.150- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.445 0.747 0.646- 79 1.12 74 0.458 0.687 0.636- 42 1.70 11 1.71 75 0.794 0.679 0.722- 42 1.59 76 0.302 0.682 0.392- 11 1.58 77 0.545 0.680 0.877- 42 1.59 78 0.143 0.665 0.575- 11 1.68 79 0.434 0.790 0.663- 73 1.12 80 0.554 0.693 0.482- 11 1.91 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) 0.849144110 0.307741550 0.062567220 0.849765630 0.385308460 0.444316020 0.099049010 0.307496000 0.192509990 0.099358680 0.383471830 0.317717560 0.858940340 0.542463110 0.438337520 0.103035940 0.537555070 0.305525000 0.847309780 0.458946070 0.066406470 0.845519140 0.229834990 0.442166150 0.099209610 0.458547490 0.192127680 0.095322860 0.229079280 0.313797700 0.345835480 0.655630150 0.520544290 0.849691660 0.308129820 0.564923940 0.849377470 0.384423350 0.938916530 0.099354240 0.309208430 0.694473500 0.100350370 0.387738830 0.812943250 0.852226180 0.537435860 0.950199530 0.102809490 0.542242640 0.821219870 0.851170470 0.464349170 0.560753980 0.845504480 0.229073960 0.942537990 0.100809910 0.466040290 0.690883090 0.095657190 0.230205980 0.814979720 0.349175280 0.307762520 0.062706790 0.349937930 0.384672070 0.443602540 0.599245850 0.307927150 0.192487150 0.600243410 0.384004940 0.317792360 0.350586320 0.539374090 0.434757930 0.606044720 0.541848510 0.312734680 0.353209510 0.458713310 0.068348250 0.345208700 0.229496860 0.442060380 0.601609850 0.461074270 0.198901460 0.595401900 0.229471820 0.313943220 0.348750740 0.307711780 0.564746250 0.350908700 0.384531550 0.939458810 0.599111820 0.308488590 0.693424010 0.600065210 0.386558110 0.812041580 0.352766200 0.537025040 0.952600190 0.600097700 0.540920650 0.820164200 0.350935110 0.463107730 0.561237080 0.345624430 0.229099960 0.942698610 0.601082690 0.464748040 0.690837000 0.595501610 0.229831450 0.814772550 0.597014950 0.661348700 0.742074120 0.329279780 0.590480640 0.528355650 0.112841010 0.589674390 0.209346270 0.334461850 0.177993560 0.540548790 0.084226160 0.177341630 0.215974740 0.362933440 0.589469790 0.046650010 0.111247920 0.600174540 0.775084580 0.334474150 0.177573540 0.041059550 0.084673000 0.179580430 0.714105660 0.866669670 0.592292850 0.535211180 0.617204380 0.590688460 0.208249440 0.834255940 0.178457720 0.540990280 0.584632070 0.177806120 0.215895300 0.861991620 0.590070540 0.043873550 0.594361750 0.596706850 0.742505110 0.834520840 0.177557370 0.040922110 0.584397450 0.179008500 0.714456230 0.012811550 0.594122830 0.149500170 0.933436250 0.175184050 0.601185750 0.183193640 0.173806790 0.155827940 0.262881960 0.593966560 0.106885090 0.084557710 0.627578520 0.710810230 0.933455170 0.173987030 0.101116370 0.184115320 0.175832860 0.654243360 0.950843590 0.621410980 0.532611190 0.514727540 0.595117570 0.150443270 0.433448840 0.174669270 0.600847040 0.683596820 0.174214170 0.155746670 0.763046740 0.594029110 0.105460090 0.433491290 0.174070350 0.101192570 0.683705550 0.175533550 0.654388100 0.445030440 0.746911410 0.645633870 0.457964460 0.687073770 0.636060280 0.793813340 0.678765440 0.721645510 0.302232530 0.681890730 0.391691490 0.545034580 0.680421880 0.876893800 0.142639570 0.664698940 0.574934930 0.433943330 0.790374420 0.663037830 0.553936760 0.693257700 0.481631150 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) 0.84914411 0.30774155 0.06256722 0.84976563 0.38530846 0.44431602 0.09904901 0.30749600 0.19250999 0.09935868 0.38347183 0.31771756 0.85894034 0.54246311 0.43833752 0.10303594 0.53755507 0.30552500 0.84730978 0.45894607 0.06640647 0.84551914 0.22983499 0.44216615 0.09920961 0.45854749 0.19212768 0.09532286 0.22907928 0.31379770 0.34583548 0.65563015 0.52054429 0.84969166 0.30812982 0.56492394 0.84937747 0.38442335 0.93891653 0.09935424 0.30920843 0.69447350 0.10035037 0.38773883 0.81294325 0.85222618 0.53743586 0.95019953 0.10280949 0.54224264 0.82121987 0.85117047 0.46434917 0.56075398 0.84550448 0.22907396 0.94253799 0.10080991 0.46604029 0.69088309 0.09565719 0.23020598 0.81497972 0.34917528 0.30776252 0.06270679 0.34993793 0.38467207 0.44360254 0.59924585 0.30792715 0.19248715 0.60024341 0.38400494 0.31779236 0.35058632 0.53937409 0.43475793 0.60604472 0.54184851 0.31273468 0.35320951 0.45871331 0.06834825 0.34520870 0.22949686 0.44206038 0.60160985 0.46107427 0.19890146 0.59540190 0.22947182 0.31394322 0.34875074 0.30771178 0.56474625 0.35090870 0.38453155 0.93945881 0.59911182 0.30848859 0.69342401 0.60006521 0.38655811 0.81204158 0.35276620 0.53702504 0.95260019 0.60009770 0.54092065 0.82016420 0.35093511 0.46310773 0.56123708 0.34562443 0.22909996 0.94269861 0.60108269 0.46474804 0.69083700 0.59550161 0.22983145 0.81477255 0.59701495 0.66134870 0.74207412 0.32927978 0.59048064 0.52835565 0.11284101 0.58967439 0.20934627 0.33446185 0.17799356 0.54054879 0.08422616 0.17734163 0.21597474 0.36293344 0.58946979 0.04665001 0.11124792 0.60017454 0.77508458 0.33447415 0.17757354 0.04105955 0.08467300 0.17958043 0.71410566 0.86666967 0.59229285 0.53521118 0.61720438 0.59068846 0.20824944 0.83425594 0.17845772 0.54099028 0.58463207 0.17780612 0.21589530 0.86199162 0.59007054 0.04387355 0.59436175 0.59670685 0.74250511 0.83452084 0.17755737 0.04092211 0.58439745 0.17900850 0.71445623 0.01281155 0.59412283 0.14950017 0.93343625 0.17518405 0.60118575 0.18319364 0.17380679 0.15582794 0.26288196 0.59396656 0.10688509 0.08455771 0.62757852 0.71081023 0.93345517 0.17398703 0.10111637 0.18411532 0.17583286 0.65424336 0.95084359 0.62141098 0.53261119 0.51472754 0.59511757 0.15044327 0.43344884 0.17466927 0.60084704 0.68359682 0.17421417 0.15574667 0.76304674 0.59402911 0.10546009 0.43349129 0.17407035 0.10119257 0.68370555 0.17553355 0.65438810 0.44503044 0.74691141 0.64563387 0.45796446 0.68707377 0.63606028 0.79381334 0.67876544 0.72164551 0.30223253 0.68189073 0.39169149 0.54503458 0.68042188 0.87689380 0.14263957 0.66469894 0.57493493 0.43394333 0.79037442 0.66303783 0.55393676 0.69325770 0.48163115 position of ions in cartesian coordinates (Angst): 6.50707623 7.79392404 0.67805723 6.51183900 9.75839912 4.81516823 0.75902247 7.78770520 2.08628081 0.76139550 9.71188426 3.44318780 6.58214572 13.73852922 4.75037767 0.78957471 13.61422721 3.31105386 6.49301958 11.62335996 0.71966418 6.47929772 5.82084692 4.79186953 0.76025316 11.61326544 2.08213762 0.73046861 5.80170766 3.40070726 2.65017187 16.60462030 5.64127381 6.51127216 7.80375745 6.12222762 6.50886449 9.73598265 10.17528255 0.76136148 7.83107454 7.52618988 0.76899492 9.81995116 8.81007737 6.53069444 13.61120808 10.29755936 0.78783940 13.73294555 8.89977325 6.52260443 11.76019995 6.07703668 6.47918538 5.80157293 10.21452926 0.77251642 11.80302959 7.48727968 0.73303061 5.83024269 8.83214712 2.67576509 7.79445513 0.67956979 2.68160935 9.74228178 4.80743606 4.59208087 7.79862459 2.08603329 4.59972528 9.72538591 3.44399843 2.68657803 13.66029608 4.71158472 4.64418129 13.72296373 3.38918704 2.70667980 11.61746503 0.74070776 2.64536879 5.81228338 4.79072327 4.61019644 11.67725918 2.15554684 4.56262430 5.81164921 3.40228430 2.67251180 7.79317008 6.12030195 2.68904846 9.73872294 10.18115938 4.59105379 7.81284373 7.51481629 4.59835971 9.79004801 8.80030573 2.70328267 13.60080357 10.32357594 4.59860868 13.69946457 8.88833268 2.68925084 11.72875899 6.08227216 2.64855457 5.80223141 10.21626994 4.60615676 11.77030181 7.48678019 4.56338839 5.82075727 8.82990197 4.57498526 16.74944945 8.04205018 2.52330388 14.95463078 5.72592755 0.86471194 14.93421154 2.26873996 2.56301460 4.50790050 5.85806778 0.64543349 4.49138959 2.34057441 2.78119524 14.92902980 0.50555829 0.85250394 15.20014043 8.39979312 2.56310886 4.49726299 0.44497302 0.64885767 4.54808989 7.73894870 6.64137635 15.00052718 5.80022271 4.72969888 14.95989408 2.25685333 6.39298669 4.51965591 5.86285232 4.48009402 4.50315336 2.33971350 6.60552798 14.94424451 0.47546907 4.55465353 15.11231702 8.04672093 6.39501665 4.49685346 0.44348355 4.47829610 4.53360507 7.74274792 0.09817619 15.04687362 1.62017221 7.15301533 4.43674629 6.51520628 1.40383118 4.40186552 1.68874790 2.01449075 15.04291589 1.15834151 0.64797419 15.89417911 7.70323527 7.15316031 4.40643032 1.09582439 1.41089411 4.45317818 7.09020540 7.28640951 15.73797876 5.77204594 3.94440861 15.07206660 1.63039283 3.32156181 4.42370887 6.51153559 5.23847079 4.41218291 1.68786716 5.84730347 15.04450005 1.14289841 3.32188710 4.40854050 1.09665019 5.23930400 4.44559779 7.09177398 3.41031276 18.91642775 6.99690211 3.50942745 17.40096771 6.89315063 6.08307101 17.19054929 7.82066002 2.31603810 17.26970101 4.24486252 4.17665449 17.23250062 9.50312610 1.09306129 16.83429829 6.23071932 3.32535113 20.01718064 7.18551335 4.24487279 17.55758316 5.21956200 -------------------------------------------------------------------------------------------------------- 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 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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 2362 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2106568E+04 (-0.1160279E+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 = 23707.09449156 -Hartree energ DENC = -37881.69642752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42456488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00038097 eigenvalues EBANDS = -529.34160196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2106.56799888 eV energy without entropy = 2106.56837984 energy(sigma->0) = 2106.56812586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2243538E+04 (-0.2155034E+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 = 23707.09449156 -Hartree energ DENC = -37881.69642752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42456488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01221537 eigenvalues EBANDS = -2772.89199634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.96979916 eV energy without entropy = -136.98201454 energy(sigma->0) = -136.97387095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3262906E+03 (-0.3211650E+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 = 23707.09449156 -Hartree energ DENC = -37881.69642752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42456488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01936916 eigenvalues EBANDS = -3099.15102369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.26041104 eV energy without entropy = -463.24104189 energy(sigma->0) = -463.25395466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1293985E+02 (-0.1288942E+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 = 23707.09449156 -Hartree energ DENC = -37881.69642752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42456488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01910742 eigenvalues EBANDS = -3112.09113316 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.20025877 eV energy without entropy = -476.18115135 energy(sigma->0) = -476.19388963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4814805E+00 (-0.4812070E+00) number of electron 325.9999914 magnetization augmentation part 12.2501864 magnetization Broyden mixing: rms(total) = 0.43140E+01 rms(broyden)= 0.43107E+01 rms(prec ) = 0.45041E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -37881.69642752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.42456488 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01910431 eigenvalues EBANDS = -3112.57261675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.68173925 eV energy without entropy = -476.66263494 energy(sigma->0) = -476.67537115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2921605E+02 (-0.1475082E+02) number of electron 325.9999900 magnetization augmentation part 9.3573914 magnetization Broyden mixing: rms(total) = 0.27343E+01 rms(broyden)= 0.27315E+01 rms(prec ) = 0.27876E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8985 0.8985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38287.22317025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.95857864 PAW double counting = 19966.82565451 -19298.05054270 entropy T*S EENTRO = 0.01701673 eigenvalues EBANDS = -2697.96959209 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.46568941 eV energy without entropy = -447.48270614 energy(sigma->0) = -447.47136165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2803525E+01 (-0.2438101E+01) number of electron 325.9999919 magnetization augmentation part 8.9583092 magnetization Broyden mixing: rms(total) = 0.12287E+01 rms(broyden)= 0.12282E+01 rms(prec ) = 0.12557E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0712 1.0712 1.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38326.45738517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.57779801 PAW double counting = 26960.31300224 -26291.25931446 entropy T*S EENTRO = -0.04918003 eigenvalues EBANDS = -2659.76345119 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66216483 eV energy without entropy = -444.61298480 energy(sigma->0) = -444.64577149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3443274E+00 (-0.4435083E+00) number of electron 325.9999904 magnetization augmentation part 9.0504112 magnetization Broyden mixing: rms(total) = 0.66532E+00 rms(broyden)= 0.66398E+00 rms(prec ) = 0.69899E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 1.6647 1.0725 0.7586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38335.71427003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.82150749 PAW double counting = 31108.97379425 -30439.52008235 entropy T*S EENTRO = -0.01314669 eigenvalues EBANDS = -2652.84200586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31783742 eV energy without entropy = -444.30469073 energy(sigma->0) = -444.31345519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2416 total energy-change (2. order) :-0.1185047E+01 (-0.1460888E+01) number of electron 325.9999933 magnetization augmentation part 9.5483334 magnetization Broyden mixing: rms(total) = 0.88353E+00 rms(broyden)= 0.87678E+00 rms(prec ) = 0.99569E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 2.2762 0.9465 0.9465 0.3602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38359.53227343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.87731838 PAW double counting = 33335.94292362 -32666.31262002 entropy T*S EENTRO = -0.01483961 eigenvalues EBANDS = -2632.43975885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.50288414 eV energy without entropy = -445.48804453 energy(sigma->0) = -445.49793760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2648 total energy-change (2. order) : 0.1384238E+01 (-0.1320966E+00) number of electron 325.9999909 magnetization augmentation part 9.1755313 magnetization Broyden mixing: rms(total) = 0.28889E+00 rms(broyden)= 0.27701E+00 rms(prec ) = 0.31343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1041 2.4259 0.9985 0.9985 0.7945 0.3030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38384.65444796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34912954 PAW double counting = 35014.34142196 -34344.98492799 entropy T*S EENTRO = -0.02110095 eigenvalues EBANDS = -2608.12508607 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11864571 eV energy without entropy = -444.09754476 energy(sigma->0) = -444.11161206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.1315336E-01 (-0.8155987E-01) number of electron 325.9999916 magnetization augmentation part 9.2048175 magnetization Broyden mixing: rms(total) = 0.89287E-01 rms(broyden)= 0.88307E-01 rms(prec ) = 0.98784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0432 2.3833 1.0227 0.9575 0.9575 0.6397 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38393.15953136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02534623 PAW double counting = 35369.23475196 -34699.93145393 entropy T*S EENTRO = -0.05150976 eigenvalues EBANDS = -2600.22576798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13179907 eV energy without entropy = -444.08028931 energy(sigma->0) = -444.11462915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.2624180E-03 (-0.7306229E-02) number of electron 325.9999913 magnetization augmentation part 9.1769278 magnetization Broyden mixing: rms(total) = 0.85487E-01 rms(broyden)= 0.85211E-01 rms(prec ) = 0.91465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1079 2.2935 1.8657 0.8737 0.8737 0.7760 0.7760 0.2966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38391.28444655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01293922 PAW double counting = 35250.94468913 -34581.57211855 entropy T*S EENTRO = -0.04007438 eigenvalues EBANDS = -2602.16941612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13206149 eV energy without entropy = -444.09198711 energy(sigma->0) = -444.11870336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.7724526E-02 (-0.5105736E-02) number of electron 325.9999916 magnetization augmentation part 9.2177321 magnetization Broyden mixing: rms(total) = 0.86139E-01 rms(broyden)= 0.85365E-01 rms(prec ) = 0.99011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1930 2.5906 2.5906 0.9436 0.9436 0.7801 0.7000 0.7000 0.2952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38391.32049404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.06076787 PAW double counting = 35101.93153064 -34432.48587762 entropy T*S EENTRO = -0.05344031 eigenvalues EBANDS = -2602.24863831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13978601 eV energy without entropy = -444.08634570 energy(sigma->0) = -444.12197257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.4496010E-03 (-0.4374031E-02) number of electron 325.9999913 magnetization augmentation part 9.1764167 magnetization Broyden mixing: rms(total) = 0.64347E-01 rms(broyden)= 0.63133E-01 rms(prec ) = 0.72342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1400 2.5530 2.5530 0.9402 0.9402 0.8529 0.7860 0.7860 0.2945 0.5538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38389.98011024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09779262 PAW double counting = 34958.51356616 -34289.01752191 entropy T*S EENTRO = -0.03615318 eigenvalues EBANDS = -2603.69417483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14023561 eV energy without entropy = -444.10408243 energy(sigma->0) = -444.12818455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1601176E-02 (-0.6676763E-03) number of electron 325.9999914 magnetization augmentation part 9.1978225 magnetization Broyden mixing: rms(total) = 0.11844E-01 rms(broyden)= 0.11321E-01 rms(prec ) = 0.14860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 2.6064 2.6064 0.9584 0.9584 0.8708 0.8708 0.8730 0.7114 0.5786 0.2945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38390.02854288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11474037 PAW double counting = 34961.59348059 -34292.09010599 entropy T*S EENTRO = -0.04470232 eigenvalues EBANDS = -2603.65986998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13863444 eV energy without entropy = -444.09393212 energy(sigma->0) = -444.12373366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2340069E-02 (-0.1854224E-03) number of electron 325.9999914 magnetization augmentation part 9.1993552 magnetization Broyden mixing: rms(total) = 0.94024E-02 rms(broyden)= 0.93977E-02 rms(prec ) = 0.12450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1519 2.7464 2.4066 1.2770 1.0223 1.0223 0.9165 0.9165 0.7600 0.7600 0.2945 0.5491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38389.74560654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13697366 PAW double counting = 34947.07231979 -34277.56317499 entropy T*S EENTRO = -0.04416766 eigenvalues EBANDS = -2603.97368454 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14097451 eV energy without entropy = -444.09680684 energy(sigma->0) = -444.12625195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1835704E-02 (-0.4938459E-04) number of electron 325.9999914 magnetization augmentation part 9.1994759 magnetization Broyden mixing: rms(total) = 0.53076E-02 rms(broyden)= 0.52897E-02 rms(prec ) = 0.79021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 2.7804 2.3717 2.3717 1.0118 1.0118 0.9829 0.9829 0.8500 0.7710 0.7710 0.2945 0.5568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38389.49885107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15848002 PAW double counting = 34948.90273048 -34279.40050107 entropy T*S EENTRO = -0.04464688 eigenvalues EBANDS = -2604.23638746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14281021 eV energy without entropy = -444.09816333 energy(sigma->0) = -444.12792792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.2831199E-02 (-0.5799840E-04) number of electron 325.9999914 magnetization augmentation part 9.1996607 magnetization Broyden mixing: rms(total) = 0.38926E-02 rms(broyden)= 0.38910E-02 rms(prec ) = 0.53858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 3.5851 2.3697 2.3697 1.0178 1.0178 1.0538 0.9835 0.9835 0.2945 0.7636 0.7636 0.8623 0.5552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38388.83870338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16434730 PAW double counting = 34943.92243138 -34274.42576349 entropy T*S EENTRO = -0.04450188 eigenvalues EBANDS = -2604.89981710 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14564141 eV energy without entropy = -444.10113953 energy(sigma->0) = -444.13080745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2020592E-02 (-0.5885142E-04) number of electron 325.9999914 magnetization augmentation part 9.2029861 magnetization Broyden mixing: rms(total) = 0.62911E-02 rms(broyden)= 0.62442E-02 rms(prec ) = 0.72290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2172 3.4962 2.3437 2.3437 1.0060 1.0060 1.1036 1.1036 0.8927 0.8927 0.7591 0.7591 0.2945 0.5455 0.4942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38388.19287110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15986922 PAW double counting = 34929.41988333 -34259.91930388 entropy T*S EENTRO = -0.04534714 eigenvalues EBANDS = -2605.54625820 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14766200 eV energy without entropy = -444.10231487 energy(sigma->0) = -444.13254629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3050578E-03 (-0.9495847E-05) number of electron 325.9999914 magnetization augmentation part 9.2018260 magnetization Broyden mixing: rms(total) = 0.26718E-02 rms(broyden)= 0.26457E-02 rms(prec ) = 0.31980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3082 4.2263 2.3846 2.2916 1.5928 1.0618 1.0618 1.0588 1.0588 0.8869 0.8869 0.2945 0.8000 0.7320 0.7320 0.5548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38388.08732620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15969787 PAW double counting = 34935.00958864 -34265.50920111 entropy T*S EENTRO = -0.04470432 eigenvalues EBANDS = -2605.65238771 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14796706 eV energy without entropy = -444.10326274 energy(sigma->0) = -444.13306562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1024326E-02 (-0.1692007E-04) number of electron 325.9999914 magnetization augmentation part 9.2027164 magnetization Broyden mixing: rms(total) = 0.51129E-02 rms(broyden)= 0.51006E-02 rms(prec ) = 0.58480E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 5.5916 2.7450 2.4679 1.5792 1.4977 0.9848 0.9848 0.2945 1.0335 0.9083 0.9083 0.7731 0.7731 0.5533 0.6804 0.6804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38387.72771662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16011597 PAW double counting = 34943.37587267 -34273.87582920 entropy T*S EENTRO = -0.04522996 eigenvalues EBANDS = -2606.01257001 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14899139 eV energy without entropy = -444.10376142 energy(sigma->0) = -444.13391473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3996033E-03 (-0.7179048E-05) number of electron 325.9999914 magnetization augmentation part 9.2009245 magnetization Broyden mixing: rms(total) = 0.11215E-02 rms(broyden)= 0.10382E-02 rms(prec ) = 0.11758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 6.2205 2.8864 2.4462 1.9689 1.1433 1.1433 0.9632 0.9632 0.2945 0.8992 0.8992 0.8593 0.8593 0.5535 0.7106 0.7106 0.7261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38387.49475314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15931034 PAW double counting = 34949.21359564 -34279.71520534 entropy T*S EENTRO = -0.04462672 eigenvalues EBANDS = -2606.24407754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14939099 eV energy without entropy = -444.10476427 energy(sigma->0) = -444.13451542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1384 total energy-change (2. order) :-0.1323269E-03 (-0.1977010E-05) number of electron 325.9999914 magnetization augmentation part 9.2007283 magnetization Broyden mixing: rms(total) = 0.75158E-03 rms(broyden)= 0.74401E-03 rms(prec ) = 0.85011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4619 6.6803 2.9639 2.3293 2.3293 1.2350 1.2350 1.0037 1.0037 1.1213 0.2945 0.9533 0.9533 0.7761 0.7761 0.5534 0.7115 0.7115 0.6833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38387.37974738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15694273 PAW double counting = 34949.50696847 -34280.00887292 entropy T*S EENTRO = -0.04461244 eigenvalues EBANDS = -2606.35656755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14952332 eV energy without entropy = -444.10491088 energy(sigma->0) = -444.13465250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.9246155E-04 (-0.1911804E-05) number of electron 325.9999914 magnetization augmentation part 9.2008113 magnetization Broyden mixing: rms(total) = 0.10925E-02 rms(broyden)= 0.10897E-02 rms(prec ) = 0.12349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4553 7.0544 2.8804 2.3710 2.3710 1.2423 1.1358 1.1358 1.0242 1.0242 0.2945 0.9451 0.9451 0.8636 0.8636 0.7472 0.7472 0.7850 0.5529 0.6679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38387.26672831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15431900 PAW double counting = 34946.88033492 -34277.38201875 entropy T*S EENTRO = -0.04455338 eigenvalues EBANDS = -2606.46733502 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14961578 eV energy without entropy = -444.10506240 energy(sigma->0) = -444.13476465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.3218160E-04 (-0.2997726E-06) number of electron 325.9999914 magnetization augmentation part 9.2008728 magnetization Broyden mixing: rms(total) = 0.75432E-03 rms(broyden)= 0.75414E-03 rms(prec ) = 0.85852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 7.3250 2.7488 2.6456 2.6456 1.8789 1.1581 1.1581 1.2173 0.2945 0.9622 0.9622 0.9409 0.9409 0.9072 0.8105 0.8105 0.7400 0.7400 0.5531 0.6773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38387.24015034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15512904 PAW double counting = 34946.75919940 -34277.26095061 entropy T*S EENTRO = -0.04459317 eigenvalues EBANDS = -2606.49464804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14964796 eV energy without entropy = -444.10505478 energy(sigma->0) = -444.13478357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.4425042E-04 (-0.6939792E-06) number of electron 325.9999914 magnetization augmentation part 9.2010369 magnetization Broyden mixing: rms(total) = 0.31360E-03 rms(broyden)= 0.30175E-03 rms(prec ) = 0.34616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 7.4387 3.1141 2.6486 2.1761 2.1761 1.0806 1.0806 0.2945 1.1273 1.1273 0.9469 0.9469 0.9493 0.9493 0.8365 0.8365 0.8743 0.7423 0.7423 0.5531 0.6755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38387.18413948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15531149 PAW double counting = 34946.96298318 -34277.46460118 entropy T*S EENTRO = -0.04470021 eigenvalues EBANDS = -2606.55091178 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14969221 eV energy without entropy = -444.10499200 energy(sigma->0) = -444.13479214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.9880194E-05 (-0.1212887E-06) number of electron 325.9999914 magnetization augmentation part 9.2010369 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23707.09449156 -Hartree energ DENC = -38387.16228907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.15505292 PAW double counting = 34947.30518458 -34277.80690455 entropy T*S EENTRO = -0.04467890 eigenvalues EBANDS = -2606.57243283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14970209 eV energy without entropy = -444.10502319 energy(sigma->0) = -444.13480912 -------------------------------------------------------------------------------------------------------- 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 -89.7285 2 -89.7602 3 -89.7246 4 -89.7418 5 -89.9059 6 -89.8690 7 -89.6106 8 -90.0707 9 -89.6171 10 -90.0634 11 -90.8075 12 -89.6983 13 -89.7560 14 -89.7242 15 -89.8306 16 -89.9252 17 -89.9455 18 -89.7366 19 -90.0570 20 -89.7592 21 -90.0705 22 -89.7261 23 -89.7732 24 -89.7284 25 -89.7264 26 -90.0294 27 -89.9774 28 -89.6068 29 -90.0744 30 -89.6527 31 -90.0681 32 -89.7023 33 -89.7578 34 -89.7108 35 -89.8017 36 -89.9243 37 -90.1515 38 -89.7720 39 -90.0568 40 -89.7986 41 -90.0701 42 -90.7054 43 -76.8648 44 -76.7204 45 -76.8583 46 -76.8572 47 -76.6660 48 -76.6400 49 -76.8582 50 -76.8622 51 -76.4826 52 -76.8008 53 -76.8520 54 -76.8586 55 -76.6779 56 -76.7790 57 -76.8598 58 -76.8544 59 -39.9143 60 -40.1668 61 -40.1946 62 -39.8184 63 -40.1392 64 -40.1916 65 -40.1675 66 -40.3048 67 -39.9374 68 -40.1768 69 -40.1924 70 -39.8202 71 -40.1931 72 -40.1616 73 -36.6855 74 -69.5606 75 -80.9111 76 -80.2900 77 -80.8178 78 -80.5833 79 -77.3984 80 -80.3637 E-fermi : -0.7064 XC(G=0): -5.5237 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3433 2.00000 2 -25.1108 2.00000 3 -24.8045 2.00000 4 -24.4170 2.00000 5 -23.7073 2.00000 6 -21.5962 2.00000 7 -21.5600 2.00000 8 -21.5527 2.00000 9 -21.1202 2.00000 10 -21.0670 2.00000 11 -21.0652 2.00000 12 -21.0636 2.00000 13 -21.0588 2.00000 14 -20.9936 2.00000 15 -20.9321 2.00000 16 -20.9006 2.00000 17 -20.8800 2.00000 18 -20.7993 2.00000 19 -20.7498 2.00000 20 -20.6271 2.00000 21 -20.5670 2.00000 22 -20.3570 2.00000 23 -16.1796 2.00000 24 -12.2616 2.00000 25 -11.5999 2.00000 26 -11.2829 2.00000 27 -11.1884 2.00000 28 -10.9587 2.00000 29 -10.8643 2.00000 30 -10.6395 2.00000 31 -10.5752 2.00000 32 -10.5653 2.00000 33 -10.3973 2.00000 34 -10.2565 2.00000 35 -10.2278 2.00000 36 -10.1416 2.00000 37 -10.1182 2.00000 38 -10.0304 2.00000 39 -9.9644 2.00000 40 -9.9539 2.00000 41 -9.6809 2.00000 42 -9.6331 2.00000 43 -9.5523 2.00000 44 -9.5428 2.00000 45 -9.5219 2.00000 46 -9.3945 2.00000 47 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6.12030 0.001415 0.011079 0.035001 2.68905 9.73872 10.18116 0.000954 0.005584 0.007233 4.59105 7.81284 7.51482 0.007055 0.001304 -0.027512 4.59836 9.79005 8.80031 -0.006145 0.008671 0.019662 2.70328 13.60080 10.32358 -0.044676 -0.065243 -0.121610 4.59861 13.69946 8.88833 0.028131 -0.101811 0.222593 2.68925 11.72876 6.08227 0.021528 -0.011488 0.054098 2.64855 5.80223 10.21627 0.003310 -0.007977 -0.016381 4.60616 11.77030 7.48678 0.000841 0.016778 -0.013126 4.56339 5.82076 8.82990 0.001674 -0.003732 0.015993 4.57499 16.74945 8.04205 0.594746 -0.441295 0.567066 2.52330 14.95463 5.72593 1.043602 0.677453 -0.356425 0.86471 14.93421 2.26874 0.021979 0.006919 0.035687 2.56301 4.50790 5.85807 0.001057 0.003513 0.001622 0.64543 4.49139 2.34057 -0.001834 -0.001825 -0.003034 2.78120 14.92903 0.50556 0.051196 0.026481 0.002587 0.85250 15.20014 8.39979 0.018787 3.162708 -1.513085 2.56311 4.49726 0.44497 -0.002198 -0.003694 0.002699 0.64886 4.54809 7.73895 -0.002733 -0.000574 -0.006242 6.64138 15.00053 5.80022 -0.127340 0.144568 0.193119 4.72970 14.95989 2.25685 -0.068695 0.147487 0.186453 6.39299 4.51966 5.86285 -0.000125 -0.001068 0.000092 4.48009 4.50315 2.33971 -0.000807 0.000821 -0.002094 6.60553 14.94424 0.47547 0.028124 0.019529 -0.010886 4.55465 15.11232 8.04672 -0.095689 -0.013589 -0.084341 6.39502 4.49685 0.44348 -0.001883 -0.001356 0.002384 4.47830 4.53361 7.74275 -0.001315 -0.003000 -0.004453 0.09818 15.04687 1.62017 -0.011388 -0.019762 0.000179 7.15302 4.43675 6.51521 0.002900 0.002075 -0.000136 1.40383 4.40187 1.68875 0.003738 0.001114 -0.000819 2.01449 15.04292 1.15834 -0.017642 -0.016684 -0.011083 0.64797 15.89418 7.70324 0.275404 -0.900659 0.626577 7.15316 4.40643 1.09582 0.003145 -0.000356 -0.001518 1.41089 4.45318 7.09021 0.002096 -0.000054 0.000782 7.28641 15.73798 5.77205 0.035458 0.039403 -0.182703 3.94441 15.07207 1.63039 -0.041170 -0.029712 -0.035401 3.32156 4.42371 6.51154 0.006056 0.001147 -0.000604 5.23847 4.41218 1.68787 0.002434 0.001514 -0.000559 5.84730 15.04450 1.14290 0.009053 -0.003645 -0.028607 3.32189 4.40854 1.09665 0.000850 0.002411 0.000114 5.23930 4.44560 7.09177 0.003824 -0.001921 -0.000815 3.41031 18.91643 6.99690 -0.418200 2.868156 0.634423 3.50943 17.40097 6.89315 -0.559485 0.261672 1.330612 6.08307 17.19055 7.82066 0.179353 0.170450 -0.157474 2.31604 17.26970 4.24486 -1.125807 -0.539807 -1.358619 4.17665 17.23250 9.50313 -0.166376 0.110252 0.078623 1.09306 16.83430 6.23072 -0.378464 0.015704 0.383812 3.32535 20.01718 7.18551 0.283491 -3.026444 -0.538117 4.24487 17.55758 5.21956 1.638013 -0.846903 -0.534309 ----------------------------------------------------------------------------------- total drift: 0.050260 -0.013516 0.091258 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1497020897 eV energy without entropy= -444.1050231904 energy(sigma->0) = -444.13480912 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.928 0.061 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.925 0.170 1.798 6 0.709 0.929 0.151 1.789 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.611 0.919 0.475 2.004 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.715 0.914 0.151 1.780 17 0.706 0.943 0.222 1.871 18 0.726 0.919 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.916 0.054 1.697 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.061 1.714 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.925 0.166 1.797 27 0.709 0.917 0.151 1.777 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.727 0.928 0.058 1.713 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.714 0.916 0.152 1.781 37 0.706 0.904 0.166 1.775 38 0.725 0.924 0.057 1.706 39 0.706 0.918 0.149 1.773 40 0.724 0.918 0.055 1.698 41 0.706 0.916 0.149 1.770 42 0.631 0.969 0.498 2.099 43 1.245 2.951 0.006 4.202 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.231 2.998 0.007 4.236 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.241 2.953 0.009 4.204 52 1.246 2.941 0.009 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.236 2.973 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.136 0.006 0.000 0.142 63 0.133 0.005 0.000 0.138 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.107 0.004 0.000 0.111 74 1.025 2.053 0.009 3.088 75 1.474 3.754 0.006 5.234 76 1.476 3.762 0.006 5.244 77 1.475 3.748 0.006 5.229 78 1.470 3.757 0.004 5.231 79 1.474 3.693 0.004 5.170 80 1.497 3.640 0.004 5.141 -------------------------------------------------- tot 61.79 110.42 5.08 177.28 total amount of memory used by VASP MPI-rank0 810226. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9211. 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): 780.439 User time (sec): 778.635 System time (sec): 1.804 Elapsed time (sec): 780.583 Maximum memory used (kb): 1579576. Average memory used (kb): N/A Minor page faults: 169080 Major page faults: 0 Voluntary context switches: 8600