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 11:22:54 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 2.36 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.35 23 2.36 5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.39 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.36 5 2.36 7 0.847 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 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.344 0.660 0.519- 76 1.61 43 1.72 78 1.73 74 1.73 80 1.82 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 0.309 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 2.38 16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.103 0.542 0.822- 48 1.63 16 2.38 36 2.39 20 2.39 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.39 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.690- 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 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.350 0.540 0.434- 43 1.64 6 2.36 27 2.37 38 2.38 27 0.607 0.542 0.313- 52 1.68 26 2.37 5 2.37 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 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 0.693- 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 0.353 0.537 0.953- 47 1.67 28 2.35 37 2.38 17 2.39 37 0.601 0.541 0.820- 56 1.63 36 2.38 40 2.39 16 2.39 38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 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- 38 2.38 35 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 0.597 0.661 0.744- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.337 0.592 0.524- 26 1.64 11 1.72 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.02 36 1.67 48 0.111 0.603 0.778- 63 0.98 17 1.63 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.869 0.592 0.538- 66 0.99 5 1.64 52 0.617 0.591 0.210- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.043- 70 1.02 16 1.67 56 0.595 0.596 0.743- 37 1.63 42 1.65 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 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.094 0.627 0.708- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.952 0.621 0.533- 51 0.99 67 0.515 0.595 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 0.594 0.105- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.750 0.647- 79 1.05 74 0.449 0.688 0.645- 42 1.70 11 1.73 75 0.794 0.680 0.721- 42 1.60 76 0.278 0.681 0.387- 11 1.61 77 0.542 0.681 0.879- 42 1.60 78 0.137 0.664 0.582- 11 1.73 79 0.435 0.790 0.662- 73 1.05 80 0.564 0.676 0.469- 11 1.82 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) 0.849353610 0.307870160 0.062549900 0.849974300 0.385317990 0.444375780 0.099276700 0.307586050 0.192416840 0.099458360 0.383582900 0.317572650 0.859958000 0.542776710 0.438384820 0.102857780 0.537683170 0.305428640 0.847109510 0.459121620 0.066572500 0.845711750 0.229946730 0.442185750 0.099294190 0.458641840 0.192048100 0.095443820 0.229167430 0.313720490 0.343901460 0.659843570 0.519234280 0.849931990 0.308197620 0.565058110 0.849323970 0.384602170 0.939019620 0.099581370 0.309428990 0.694561510 0.100542480 0.387978130 0.813017460 0.851819420 0.537456310 0.950361770 0.103012480 0.541796630 0.822365060 0.851185770 0.464394640 0.560370740 0.845700790 0.229182360 0.942517710 0.100867290 0.466042550 0.690324970 0.095864890 0.230356350 0.814969730 0.349397600 0.307898920 0.062694050 0.350043450 0.384691870 0.443428420 0.599433710 0.308106850 0.192386850 0.600485430 0.384163770 0.317851880 0.350213670 0.540054560 0.434365560 0.606919310 0.541736580 0.312606350 0.353766730 0.458912580 0.068727580 0.345333940 0.229584640 0.442040880 0.601838160 0.461261500 0.199529910 0.595607540 0.229627650 0.313966070 0.348881580 0.307799510 0.564860740 0.351234950 0.384736770 0.939633920 0.599312450 0.308619350 0.693409640 0.600165230 0.386733280 0.812064400 0.353371610 0.537103200 0.952786570 0.600746370 0.541157850 0.820170470 0.351413360 0.463172860 0.561147740 0.345859430 0.229207810 0.942677690 0.601345510 0.464908320 0.690780770 0.595677520 0.229939740 0.814707320 0.597470600 0.661296260 0.743994780 0.336977330 0.591924940 0.524427610 0.113092230 0.589517660 0.209169190 0.334620820 0.178036640 0.540418960 0.084345500 0.177414730 0.215949770 0.363342190 0.589449490 0.046488970 0.111326450 0.603262590 0.778074380 0.334621470 0.177691400 0.041055100 0.084796220 0.179776020 0.713971430 0.868794820 0.591732880 0.537505210 0.616546660 0.591151750 0.209686080 0.834381970 0.178520300 0.540869650 0.584796570 0.177965080 0.215903840 0.862120730 0.590068230 0.043436090 0.594825210 0.596176950 0.742792950 0.834650920 0.177674080 0.040911920 0.584522670 0.179119750 0.714371040 0.012991790 0.594200050 0.149349410 0.933557830 0.175267980 0.601081980 0.183351070 0.173891640 0.155820770 0.263053270 0.594032490 0.106892610 0.094479660 0.626824700 0.707540460 0.933634040 0.174078370 0.101061780 0.184313630 0.175980250 0.654177780 0.951785990 0.621474250 0.532764090 0.514924310 0.595298360 0.150531030 0.433622820 0.174711710 0.600714340 0.683773240 0.174360800 0.155764810 0.763202120 0.594160040 0.105427940 0.433652340 0.174201300 0.101185640 0.683870120 0.175628420 0.654332450 0.442978270 0.749582580 0.646672990 0.449337710 0.687539440 0.644905500 0.794283580 0.679916050 0.720833330 0.277658280 0.680905200 0.387489870 0.542321790 0.680562650 0.878859080 0.137404570 0.664258390 0.581866330 0.435122950 0.790291080 0.662411160 0.564273450 0.676098300 0.468647790 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) 0.84935361 0.30787016 0.06254990 0.84997430 0.38531799 0.44437578 0.09927670 0.30758605 0.19241684 0.09945836 0.38358290 0.31757265 0.85995800 0.54277671 0.43838482 0.10285778 0.53768317 0.30542864 0.84710951 0.45912162 0.06657250 0.84571175 0.22994673 0.44218575 0.09929419 0.45864184 0.19204810 0.09544382 0.22916743 0.31372049 0.34390146 0.65984357 0.51923428 0.84993199 0.30819762 0.56505811 0.84932397 0.38460217 0.93901962 0.09958137 0.30942899 0.69456151 0.10054248 0.38797813 0.81301746 0.85181942 0.53745631 0.95036177 0.10301248 0.54179663 0.82236506 0.85118577 0.46439464 0.56037074 0.84570079 0.22918236 0.94251771 0.10086729 0.46604255 0.69032497 0.09586489 0.23035635 0.81496973 0.34939760 0.30789892 0.06269405 0.35004345 0.38469187 0.44342842 0.59943371 0.30810685 0.19238685 0.60048543 0.38416377 0.31785188 0.35021367 0.54005456 0.43436556 0.60691931 0.54173658 0.31260635 0.35376673 0.45891258 0.06872758 0.34533394 0.22958464 0.44204088 0.60183816 0.46126150 0.19952991 0.59560754 0.22962765 0.31396607 0.34888158 0.30779951 0.56486074 0.35123495 0.38473677 0.93963392 0.59931245 0.30861935 0.69340964 0.60016523 0.38673328 0.81206440 0.35337161 0.53710320 0.95278657 0.60074637 0.54115785 0.82017047 0.35141336 0.46317286 0.56114774 0.34585943 0.22920781 0.94267769 0.60134551 0.46490832 0.69078077 0.59567752 0.22993974 0.81470732 0.59747060 0.66129626 0.74399478 0.33697733 0.59192494 0.52442761 0.11309223 0.58951766 0.20916919 0.33462082 0.17803664 0.54041896 0.08434550 0.17741473 0.21594977 0.36334219 0.58944949 0.04648897 0.11132645 0.60326259 0.77807438 0.33462147 0.17769140 0.04105510 0.08479622 0.17977602 0.71397143 0.86879482 0.59173288 0.53750521 0.61654666 0.59115175 0.20968608 0.83438197 0.17852030 0.54086965 0.58479657 0.17796508 0.21590384 0.86212073 0.59006823 0.04343609 0.59482521 0.59617695 0.74279295 0.83465092 0.17767408 0.04091192 0.58452267 0.17911975 0.71437104 0.01299179 0.59420005 0.14934941 0.93355783 0.17526798 0.60108198 0.18335107 0.17389164 0.15582077 0.26305327 0.59403249 0.10689261 0.09447966 0.62682470 0.70754046 0.93363404 0.17407837 0.10106178 0.18431363 0.17598025 0.65417778 0.95178599 0.62147425 0.53276409 0.51492431 0.59529836 0.15053103 0.43362282 0.17471171 0.60071434 0.68377324 0.17436080 0.15576481 0.76320212 0.59416004 0.10542794 0.43365234 0.17420130 0.10118564 0.68387012 0.17562842 0.65433245 0.44297827 0.74958258 0.64667299 0.44933771 0.68753944 0.64490550 0.79428358 0.67991605 0.72083333 0.27765828 0.68090520 0.38748987 0.54232179 0.68056265 0.87885908 0.13740457 0.66425839 0.58186633 0.43512295 0.79029108 0.66241116 0.56427345 0.67609830 0.46864779 position of ions in cartesian coordinates (Angst): 6.50868165 7.79718125 0.67786953 6.51343806 9.75864048 4.81581587 0.76076728 7.78998582 2.08527132 0.76215936 9.71469724 3.44161738 6.58994415 13.74647151 4.75089027 0.78820945 13.61747150 3.31000958 6.49148489 11.62780597 0.72146349 6.48077371 5.82367687 4.79208194 0.76090131 11.61565497 2.08127519 0.73139554 5.80394017 3.39987052 2.63535128 16.71133022 5.62707689 6.51311383 7.80547456 6.12368165 6.50845451 9.74051148 10.17639977 0.76310200 7.83666049 7.52714367 0.77046708 9.82601172 8.81088160 6.52757740 13.61172600 10.29931760 0.78939494 13.72164981 8.91218397 6.52272167 11.76135153 6.07288341 6.48068972 5.80431829 10.21430948 0.77295613 11.80308683 7.48123118 0.73462224 5.83405099 8.83203886 2.67746875 7.79790963 0.67943172 2.68241796 9.74278324 4.80554908 4.59352046 7.80317570 2.08494631 4.60157990 9.72940847 3.44464347 2.68372237 13.67752980 4.70733251 4.65088336 13.72012897 3.38779629 2.71094983 11.62251178 0.74481865 2.64632852 5.81450651 4.79051195 4.61194600 11.68200100 2.16235751 4.56420014 5.81559579 3.40253193 2.67351444 7.79539195 6.12154270 2.69154855 9.74392038 10.18305710 4.59259124 7.81615538 7.51466056 4.59912617 9.79448440 8.80055304 2.70792198 13.60278306 10.32559578 4.60357951 13.70547194 8.88840063 2.69291572 11.73040849 6.08130396 2.65035540 5.80496284 10.21604322 4.60817078 11.77436109 7.48617081 4.56473640 5.82349984 8.82919505 4.57847695 16.74812134 8.06286487 2.58229098 14.99120942 5.68335836 0.86663707 14.93024216 2.26682090 2.56423281 4.50899155 5.85666078 0.64634800 4.49324093 2.34030380 2.78432754 14.92851567 0.50381306 0.85310572 15.27834901 8.43219436 2.56423779 4.50024793 0.44492479 0.64980191 4.55304344 7.73749402 6.65766159 14.98634527 5.82508371 4.72465871 14.97162745 2.27242257 6.39395247 4.52124082 5.86154502 4.48135460 4.50717921 2.33980605 6.60651737 14.94418601 0.47072820 4.55820507 15.09889667 8.04984033 6.39601347 4.49980928 0.44337311 4.47925567 4.53642261 7.74182470 0.09955739 15.04882931 1.61853839 7.15394701 4.43887192 6.51408170 1.40503758 4.40401445 1.68867020 2.01580351 15.04458565 1.15842301 0.72400708 15.87508772 7.66779993 7.15453101 4.40874361 1.09523279 1.41241378 4.45691101 7.08949469 7.29363122 15.73958115 5.77370296 3.94591648 15.07664533 1.63134391 3.32289503 4.42478371 6.51009749 5.23982272 4.41589649 1.68806374 5.84849417 15.04781601 1.14255000 3.32312125 4.41185696 1.09657509 5.24056512 4.44800049 7.09117089 3.39458678 18.98407834 7.00816333 3.44331981 17.41276137 6.98900858 6.08667450 17.21968987 7.81185821 2.12772317 17.24474128 4.19932847 4.15586611 17.23606579 9.52442435 1.05294496 16.82314084 6.30583670 3.33439068 20.01506995 7.17872197 4.32408387 17.12300077 5.07885795 -------------------------------------------------------------------------------------------------------- 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 810203. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9188. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2346 Maximum index for augmentation-charges 4211 (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) : 0.2099928E+04 (-0.1160075E+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 = 23865.90013996 -Hartree energ DENC = -38047.30112807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97752366 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00249701 eigenvalues EBANDS = -528.73823258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2099.92815287 eV energy without entropy = 2099.92565586 energy(sigma->0) = 2099.92732054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2238103E+04 (-0.2148009E+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 = 23865.90013996 -Hartree energ DENC = -38047.30112807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97752366 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01722243 eigenvalues EBANDS = -2766.85580283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.17469196 eV energy without entropy = -138.19191440 energy(sigma->0) = -138.18043277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3275885E+03 (-0.3241976E+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 = 23865.90013996 -Hartree energ DENC = -38047.30112807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97752366 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02251768 eigenvalues EBANDS = -3094.40457490 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.76320414 eV energy without entropy = -465.74068646 energy(sigma->0) = -465.75569825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1250689E+02 (-0.1245728E+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 = 23865.90013996 -Hartree energ DENC = -38047.30112807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97752366 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02223553 eigenvalues EBANDS = -3106.91174818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.27009528 eV energy without entropy = -478.24785974 energy(sigma->0) = -478.26268343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.4820161E+00 (-0.4818007E+00) number of electron 325.9999840 magnetization augmentation part 12.2070624 magnetization Broyden mixing: rms(total) = 0.42631E+01 rms(broyden)= 0.42597E+01 rms(prec ) = 0.44512E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38047.30112807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.97752366 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02228441 eigenvalues EBANDS = -3107.39371538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.75211135 eV energy without entropy = -478.72982694 energy(sigma->0) = -478.74468321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3112055E+02 (-0.1449735E+02) number of electron 325.9999859 magnetization augmentation part 9.3753251 magnetization Broyden mixing: rms(total) = 0.26963E+01 rms(broyden)= 0.26942E+01 rms(prec ) = 0.27528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38451.33215460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.27477784 PAW double counting = 19856.90819230 -19187.93866727 entropy T*S EENTRO = 0.01131483 eigenvalues EBANDS = -2692.33703373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.63155646 eV energy without entropy = -447.64287129 energy(sigma->0) = -447.63532807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.2103263E+00 (-0.3090054E+01) number of electron 325.9999850 magnetization augmentation part 9.1059224 magnetization Broyden mixing: rms(total) = 0.13450E+01 rms(broyden)= 0.13428E+01 rms(prec ) = 0.14130E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9992 1.1968 0.8015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38496.93840414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.05271242 PAW double counting = 26743.77310190 -26074.67006718 entropy T*S EENTRO = -0.00908041 eigenvalues EBANDS = -2650.41150689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.42123013 eV energy without entropy = -447.41214972 energy(sigma->0) = -447.41820333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2480 total energy-change (2. order) : 0.3516273E+00 (-0.7631078E+00) number of electron 325.9999860 magnetization augmentation part 8.9710428 magnetization Broyden mixing: rms(total) = 0.98912E+00 rms(broyden)= 0.98603E+00 rms(prec ) = 0.10639E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 1.2828 1.2828 0.4997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38504.98207863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.73380934 PAW double counting = 30668.76471001 -29999.37483716 entropy T*S EENTRO = 0.00473421 eigenvalues EBANDS = -2644.99795480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.06960287 eV energy without entropy = -447.07433708 energy(sigma->0) = -447.07118094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1542063E+01 (-0.6049047E+00) number of electron 325.9999853 magnetization augmentation part 9.3613330 magnetization Broyden mixing: rms(total) = 0.44801E+00 rms(broyden)= 0.44339E+00 rms(prec ) = 0.51135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1563 2.2406 0.9739 0.9739 0.4367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38518.30604696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.98640693 PAW double counting = 32713.75503174 -32044.13360976 entropy T*S EENTRO = -0.03443693 eigenvalues EBANDS = -2631.57689905 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.52753987 eV energy without entropy = -445.49310294 energy(sigma->0) = -445.51606089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4866951E+00 (-0.7728618E+00) number of electron 325.9999862 magnetization augmentation part 9.0531515 magnetization Broyden mixing: rms(total) = 0.60843E+00 rms(broyden)= 0.60422E+00 rms(prec ) = 0.68803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.2820 1.0686 1.0686 0.7169 0.3647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38548.63903468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03562598 PAW double counting = 34802.18632949 -34132.77077603 entropy T*S EENTRO = 0.01641461 eigenvalues EBANDS = -2604.62480854 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01423501 eV energy without entropy = -446.03064962 energy(sigma->0) = -446.01970655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.6175957E+00 (-0.2177946E+00) number of electron 325.9999855 magnetization augmentation part 9.1837991 magnetization Broyden mixing: rms(total) = 0.10600E+00 rms(broyden)= 0.99413E-01 rms(prec ) = 0.10793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0563 2.3358 1.0593 1.0593 0.7589 0.7589 0.3657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38553.41832145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26565921 PAW double counting = 34778.02816753 -34108.52159388 entropy T*S EENTRO = -0.07326393 eigenvalues EBANDS = -2599.45930101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.39663936 eV energy without entropy = -445.32337543 energy(sigma->0) = -445.37221805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.3503048E-01 (-0.1885614E-01) number of electron 325.9999856 magnetization augmentation part 9.1512840 magnetization Broyden mixing: rms(total) = 0.12442E+00 rms(broyden)= 0.12425E+00 rms(prec ) = 0.13871E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 2.2924 1.1963 1.1963 0.9098 0.9098 0.6107 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38552.93344330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36738967 PAW double counting = 34751.87885676 -34082.32665658 entropy T*S EENTRO = -0.05738805 eigenvalues EBANDS = -2600.14244251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43166984 eV energy without entropy = -445.37428179 energy(sigma->0) = -445.41254049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1905869E-02 (-0.8123135E-02) number of electron 325.9999855 magnetization augmentation part 9.2055910 magnetization Broyden mixing: rms(total) = 0.69940E-01 rms(broyden)= 0.68891E-01 rms(prec ) = 0.76493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1479 2.2518 2.2518 0.9930 0.9930 0.8661 0.8661 0.6046 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38553.04186121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34519503 PAW double counting = 34638.15877154 -33968.56690919 entropy T*S EENTRO = -0.07369038 eigenvalues EBANDS = -2600.03328393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.42976397 eV energy without entropy = -445.35607359 energy(sigma->0) = -445.40520051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.1090103E-01 (-0.5869143E-02) number of electron 325.9999857 magnetization augmentation part 9.1627296 magnetization Broyden mixing: rms(total) = 0.10850E+00 rms(broyden)= 0.10794E+00 rms(prec ) = 0.12331E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1715 2.6855 2.4973 0.8805 0.8805 0.9588 0.9588 0.8172 0.5111 0.3536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38553.51293266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45690862 PAW double counting = 34528.46165046 -33858.85427185 entropy T*S EENTRO = -0.05599174 eigenvalues EBANDS = -2599.71804200 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44066500 eV energy without entropy = -445.38467326 energy(sigma->0) = -445.42200109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.1760565E-02 (-0.1026765E-01) number of electron 325.9999855 magnetization augmentation part 9.2372237 magnetization Broyden mixing: rms(total) = 0.11126E+00 rms(broyden)= 0.10990E+00 rms(prec ) = 0.12736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1147 2.6555 2.3441 0.9576 0.9576 1.0354 1.0354 0.6759 0.6759 0.3510 0.4581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.34859590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.49636879 PAW double counting = 34454.24880175 -33784.60536982 entropy T*S EENTRO = -0.07486720 eigenvalues EBANDS = -2598.94077736 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44242557 eV energy without entropy = -445.36755837 energy(sigma->0) = -445.41746983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.6077235E-02 (-0.1413891E-02) number of electron 325.9999855 magnetization augmentation part 9.2049640 magnetization Broyden mixing: rms(total) = 0.15807E-01 rms(broyden)= 0.14765E-01 rms(prec ) = 0.18369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1244 2.9231 2.3069 1.4467 0.9084 0.9084 0.8916 0.8916 0.7731 0.5510 0.3494 0.4179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.85836496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54840536 PAW double counting = 34484.09870961 -33814.47482407 entropy T*S EENTRO = -0.07050289 eigenvalues EBANDS = -2598.46178554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43634833 eV energy without entropy = -445.36584544 energy(sigma->0) = -445.41284737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3103528E-02 (-0.2378453E-03) number of electron 325.9999856 magnetization augmentation part 9.1947546 magnetization Broyden mixing: rms(total) = 0.91332E-02 rms(broyden)= 0.87090E-02 rms(prec ) = 0.10951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1283 2.9836 2.3757 1.3100 1.3100 0.9619 0.9619 0.7610 0.7610 0.7469 0.5708 0.3502 0.4462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38555.34874351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.59173136 PAW double counting = 34488.48059652 -33818.86948510 entropy T*S EENTRO = -0.06946993 eigenvalues EBANDS = -2598.00609536 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43945186 eV energy without entropy = -445.36998193 energy(sigma->0) = -445.41629522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1807178E-02 (-0.5332568E-04) number of electron 325.9999856 magnetization augmentation part 9.1934663 magnetization Broyden mixing: rms(total) = 0.15656E-01 rms(broyden)= 0.15599E-01 rms(prec ) = 0.17946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1774 2.9214 2.3353 2.3353 1.1079 1.1079 0.9193 0.9193 0.8217 0.7476 0.7476 0.5684 0.3498 0.4244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.95039470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57985687 PAW double counting = 34482.68525670 -33813.06926640 entropy T*S EENTRO = -0.06842748 eigenvalues EBANDS = -2598.40029819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44125904 eV energy without entropy = -445.37283156 energy(sigma->0) = -445.41844988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.2084336E-02 (-0.4836878E-04) number of electron 325.9999856 magnetization augmentation part 9.1966159 magnetization Broyden mixing: rms(total) = 0.69409E-02 rms(broyden)= 0.69265E-02 rms(prec ) = 0.82892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2002 2.8985 2.8985 2.4372 0.9558 0.9558 1.1197 0.9810 0.9810 0.7568 0.7568 0.6707 0.6108 0.3499 0.4300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.83358305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58387217 PAW double counting = 34486.90342684 -33817.28808894 entropy T*S EENTRO = -0.06918394 eigenvalues EBANDS = -2598.52180062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44334337 eV energy without entropy = -445.37415943 energy(sigma->0) = -445.42028206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1869960E-02 (-0.7580349E-04) number of electron 325.9999856 magnetization augmentation part 9.2014340 magnetization Broyden mixing: rms(total) = 0.10699E-01 rms(broyden)= 0.10599E-01 rms(prec ) = 0.12237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 3.1678 2.9019 2.5390 1.2145 1.2145 0.9103 0.9103 1.0237 1.0237 0.7598 0.7598 0.7811 0.5731 0.3499 0.4286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.67410510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58269454 PAW double counting = 34487.34742313 -33817.73202767 entropy T*S EENTRO = -0.07052008 eigenvalues EBANDS = -2598.68069232 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44521333 eV energy without entropy = -445.37469325 energy(sigma->0) = -445.42170664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.1282984E-02 (-0.1165285E-03) number of electron 325.9999856 magnetization augmentation part 9.1927238 magnetization Broyden mixing: rms(total) = 0.18711E-01 rms(broyden)= 0.18570E-01 rms(prec ) = 0.21393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 4.4198 2.5778 2.3683 2.3683 1.2586 0.9384 0.9384 0.9590 0.9590 0.7954 0.7954 0.7287 0.7287 0.5861 0.3499 0.4296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.45575602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.58250426 PAW double counting = 34488.03154350 -33818.41695074 entropy T*S EENTRO = -0.06768626 eigenvalues EBANDS = -2598.90216522 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44649632 eV energy without entropy = -445.37881006 energy(sigma->0) = -445.42393423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.3299358E-03 (-0.8201597E-04) number of electron 325.9999856 magnetization augmentation part 9.2015504 magnetization Broyden mixing: rms(total) = 0.80182E-02 rms(broyden)= 0.77810E-02 rms(prec ) = 0.89974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 5.4743 2.5467 2.3758 2.3758 1.3251 1.0512 1.0512 0.9259 0.9259 0.7704 0.7704 0.8932 0.8300 0.5915 0.5915 0.3499 0.4299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.29372085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57405046 PAW double counting = 34479.94722147 -33810.32873815 entropy T*S EENTRO = -0.07026131 eigenvalues EBANDS = -2599.05739204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44682625 eV energy without entropy = -445.37656494 energy(sigma->0) = -445.42340582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.2017024E-03 (-0.1015932E-04) number of electron 325.9999856 magnetization augmentation part 9.2012731 magnetization Broyden mixing: rms(total) = 0.59491E-02 rms(broyden)= 0.59461E-02 rms(prec ) = 0.68357E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 6.0504 2.5118 2.3441 2.3441 1.4247 1.0938 1.0938 0.9065 0.9065 0.9920 0.7775 0.7775 0.3499 0.7450 0.6530 0.6530 0.5741 0.4297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.28106161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57681694 PAW double counting = 34481.90712962 -33812.28913709 entropy T*S EENTRO = -0.07012901 eigenvalues EBANDS = -2599.07266098 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44702796 eV energy without entropy = -445.37689895 energy(sigma->0) = -445.42365162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.7532836E-04 (-0.4097395E-05) number of electron 325.9999856 magnetization augmentation part 9.1995451 magnetization Broyden mixing: rms(total) = 0.12745E-02 rms(broyden)= 0.12106E-02 rms(prec ) = 0.14030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 6.7411 2.9235 2.3891 2.0784 1.4026 1.4026 0.9947 0.9947 0.9326 0.9326 0.9146 0.9146 0.7666 0.7666 0.3499 0.4297 0.7334 0.5834 0.6268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.26081608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57825391 PAW double counting = 34484.52727030 -33814.90982501 entropy T*S EENTRO = -0.06966422 eigenvalues EBANDS = -2599.09433635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44710328 eV energy without entropy = -445.37743906 energy(sigma->0) = -445.42388188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.1050162E-03 (-0.9184780E-06) number of electron 325.9999856 magnetization augmentation part 9.1991717 magnetization Broyden mixing: rms(total) = 0.48254E-03 rms(broyden)= 0.46438E-03 rms(prec ) = 0.55308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4495 7.2055 2.9502 2.4611 1.9788 1.9788 1.3807 1.0884 1.0884 0.9136 0.9136 1.0324 0.8645 0.8645 0.7712 0.7712 0.3499 0.4297 0.7320 0.5815 0.6347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.23268472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57849015 PAW double counting = 34486.67461798 -33817.05766081 entropy T*S EENTRO = -0.06961610 eigenvalues EBANDS = -2599.12236897 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44720830 eV energy without entropy = -445.37759221 energy(sigma->0) = -445.42400294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4959178E-04 (-0.1185202E-05) number of electron 325.9999856 magnetization augmentation part 9.1984079 magnetization Broyden mixing: rms(total) = 0.12224E-02 rms(broyden)= 0.12115E-02 rms(prec ) = 0.13933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 7.3135 3.0993 2.4098 2.1349 2.1349 1.3832 0.9964 0.9964 1.1127 1.1127 0.9057 0.9057 0.3499 0.7749 0.7749 0.8213 0.8213 0.4297 0.7685 0.5811 0.6394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.21681453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57952771 PAW double counting = 34487.50957726 -33817.89323309 entropy T*S EENTRO = -0.06947218 eigenvalues EBANDS = -2599.13885723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44725789 eV energy without entropy = -445.37778572 energy(sigma->0) = -445.42410050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2367080E-04 (-0.2724509E-06) number of electron 325.9999856 magnetization augmentation part 9.1985099 magnetization Broyden mixing: rms(total) = 0.77088E-03 rms(broyden)= 0.77079E-03 rms(prec ) = 0.87822E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 7.5180 3.2967 2.5076 2.5076 1.7758 1.7758 1.1216 1.1216 1.0751 1.0751 0.9084 0.9084 0.8115 0.8115 0.8620 0.7844 0.7844 0.3499 0.4297 0.7443 0.5817 0.6339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.18927967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57870134 PAW double counting = 34487.19848010 -33817.58196168 entropy T*S EENTRO = -0.06951637 eigenvalues EBANDS = -2599.16571945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44728156 eV energy without entropy = -445.37776519 energy(sigma->0) = -445.42410944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1498732E-04 (-0.3540832E-06) number of electron 325.9999856 magnetization augmentation part 9.1988878 magnetization Broyden mixing: rms(total) = 0.36050E-03 rms(broyden)= 0.34835E-03 rms(prec ) = 0.39768E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 7.5628 3.3521 2.5321 2.5321 1.7989 1.7989 1.0578 1.0578 1.0147 1.0147 0.8807 0.8807 0.8769 0.8769 0.3499 0.7735 0.7735 0.4297 0.8360 0.8360 0.7467 0.5815 0.6320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.15896006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57758308 PAW double counting = 34486.50194319 -33816.88498920 entropy T*S EENTRO = -0.06961258 eigenvalues EBANDS = -2599.19527514 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44729655 eV energy without entropy = -445.37768397 energy(sigma->0) = -445.42409236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4512112E-05 (-0.6182481E-07) number of electron 325.9999856 magnetization augmentation part 9.1988878 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23865.90013996 -Hartree energ DENC = -38554.15031071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57744818 PAW double counting = 34486.22029399 -33816.60335767 entropy T*S EENTRO = -0.06960972 eigenvalues EBANDS = -2599.20377929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.44730106 eV energy without entropy = -445.37769134 energy(sigma->0) = -445.42409782 -------------------------------------------------------------------------------------------------------- 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 -89.8618 2 -89.8740 3 -89.8586 4 -89.8567 5 -89.9845 6 -89.9718 7 -89.7293 8 -90.2100 9 -89.7321 10 -90.2023 11 -90.3340 12 -89.8338 13 -89.8703 14 -89.8600 15 -89.9490 16 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-.299E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50868 7.79718 0.67787 0.002621 0.001956 -0.014181 6.51344 9.75864 4.81582 0.001306 -0.004588 -0.001602 0.76077 7.78999 2.08527 0.001633 -0.000629 0.017572 0.76216 9.71470 3.44162 -0.003877 -0.002005 -0.002003 6.58994 13.74647 4.75089 -0.046251 -0.062850 0.056005 0.78821 13.61747 3.31001 0.022205 -0.024497 -0.032672 6.49148 11.62781 0.72146 0.005918 -0.021779 -0.013076 6.48077 5.82368 4.79208 0.000405 -0.010031 0.017024 0.76090 11.61565 2.08128 -0.004942 0.016535 0.029642 0.73140 5.80394 3.39987 0.002775 -0.004223 -0.016388 2.63535 16.71133 5.62708 0.570536 -0.406394 0.081925 6.51311 7.80547 6.12368 0.000426 -0.005639 -0.012819 6.50845 9.74051 10.17640 0.009809 0.000815 0.005928 0.76310 7.83666 7.52714 0.002519 -0.005489 0.015018 0.77047 9.82601 8.81088 -0.009885 -0.018240 0.004808 6.52758 13.61173 10.29932 -0.004214 -0.035039 0.017607 0.78939 13.72165 8.91218 0.012903 0.640081 -0.261298 6.52272 11.76135 6.07288 -0.007925 0.009404 -0.036969 6.48069 5.80432 10.21431 0.000778 -0.000636 0.014839 0.77296 11.80309 7.48123 0.004125 0.023329 0.031370 0.73462 5.83405 8.83204 0.002806 -0.003051 -0.019567 2.67747 7.79791 0.67943 0.000361 -0.001796 -0.013399 2.68242 9.74278 4.80555 -0.002788 0.021807 0.004719 4.59352 7.80318 2.08495 0.003462 -0.001026 0.021670 4.60158 9.72941 3.44464 0.004637 -0.024062 0.012930 2.68372 13.67753 4.70733 0.123244 0.254623 0.123845 4.65088 13.72013 3.38780 -0.022153 -0.088055 -0.082540 2.71095 11.62251 0.74482 -0.003451 0.005652 -0.020559 2.64633 5.81451 4.79051 0.001663 -0.003543 0.017251 4.61195 11.68200 2.16236 0.028115 -0.056596 -0.048395 4.56420 5.81560 3.40253 -0.000052 -0.000940 -0.017816 2.67351 7.79539 6.12154 0.003783 0.002328 -0.022148 2.69155 9.74392 10.18306 -0.008315 0.005920 0.012577 4.59259 7.81616 7.51466 -0.000444 0.001902 0.022913 4.59913 9.79448 8.80055 0.003265 -0.002845 -0.005468 2.70792 13.60278 10.32560 -0.003013 -0.020037 0.007189 4.60358 13.70547 8.88840 -0.008475 -0.253222 0.104303 2.69292 11.73041 6.08130 -0.005647 0.106929 -0.046005 2.65036 5.80496 10.21604 0.000542 -0.003869 0.013520 4.60817 11.77436 7.48617 0.007871 -0.000903 0.042603 4.56474 5.82350 8.82920 0.003209 -0.006305 -0.018311 4.57848 16.74812 8.06286 -0.089080 0.203849 0.014774 2.58229 14.99121 5.68336 0.421178 0.898285 -0.307773 0.86664 14.93024 2.26682 -0.044625 0.026934 -0.068331 2.56423 4.50899 5.85666 0.003498 0.011186 -0.005110 0.64635 4.49324 2.34030 0.001734 0.005375 0.002838 2.78433 14.92852 0.50381 -0.019810 0.011337 0.055763 0.85311 15.27835 8.43219 0.092408 -0.654383 0.669231 2.56424 4.50025 0.44492 0.002276 0.003722 -0.001452 0.64980 4.55304 7.73749 0.001792 0.006775 0.001836 6.65766 14.98635 5.82508 0.099341 0.065757 0.013748 4.72466 14.97163 2.27242 -0.070468 0.044750 -0.003629 6.39395 4.52124 5.86155 0.003468 0.004852 -0.006426 4.48135 4.50718 2.33981 0.002781 0.007495 0.005412 6.60652 14.94419 0.47073 -0.093056 0.024895 0.103393 4.55821 15.09890 8.04984 0.101399 0.297590 -0.043055 6.39601 4.49981 0.44337 0.001889 0.005032 -0.002969 4.47926 4.53642 7.74182 0.002918 0.003741 0.003535 0.09956 15.04883 1.61854 0.034909 -0.009724 0.032616 7.15395 4.43887 6.51408 0.000259 -0.000726 -0.001146 1.40504 4.40401 1.68867 0.000050 -0.002193 0.000865 2.01580 15.04459 1.15842 0.047010 -0.009482 -0.043890 0.72401 15.87509 7.66780 0.058708 0.030438 -0.396488 7.15453 4.40874 1.09523 0.000555 -0.003470 -0.001542 1.41241 4.45691 7.08949 -0.000735 -0.002082 0.001623 7.29363 15.73958 5.77370 -0.112867 -0.040951 -0.088190 3.94592 15.07665 1.63134 0.047785 -0.024165 0.085668 3.32290 4.42478 6.51010 0.001312 -0.000253 -0.002871 5.23982 4.41590 1.68806 0.000477 -0.001232 0.000290 5.84849 15.04782 1.14255 0.065003 0.010994 -0.061658 3.32312 4.41186 1.09658 -0.000926 -0.001345 -0.000059 5.24057 4.44800 7.09117 -0.000659 -0.004146 0.001787 3.39459 18.98408 7.00816 -0.142004 1.719529 0.506257 3.44332 17.41276 6.98901 -0.273884 0.234053 0.128258 6.08667 17.21969 7.81186 -0.319044 -0.102128 0.030255 2.12772 17.24474 4.19933 -0.285854 -0.031607 -0.081054 4.15587 17.23607 9.52442 0.161047 -0.130531 0.071725 1.05294 16.82314 6.30584 0.138061 0.064439 -0.116206 3.33439 20.01507 7.17872 0.111250 -1.743339 -0.373138 4.32408 17.12300 5.07886 -0.637581 -0.942263 -0.114931 ----------------------------------------------------------------------------------- total drift: 0.062644 -0.004572 0.069382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.4473010630 eV energy without entropy= -445.3776913429 energy(sigma->0) = -445.42409782 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.929 0.061 1.714 3 0.725 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.704 0.922 0.170 1.797 6 0.711 0.928 0.154 1.793 7 0.726 0.939 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.594 0.871 0.435 1.900 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 0.716 0.913 0.153 1.782 17 0.706 0.900 0.177 1.783 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 0.914 0.055 1.695 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.061 1.714 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.705 0.920 0.173 1.799 27 0.712 0.911 0.151 1.775 28 0.726 0.939 0.059 1.724 29 0.706 0.914 0.148 1.769 30 0.728 0.930 0.058 1.716 31 0.706 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.715 0.913 0.154 1.782 37 0.706 0.910 0.175 1.791 38 0.726 0.920 0.056 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.627 0.949 0.481 2.057 43 1.242 2.938 0.005 4.185 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.235 2.966 0.008 4.208 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.243 2.945 0.009 4.198 52 1.246 2.937 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.933 0.009 4.190 56 1.238 2.971 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 0.006 0.000 0.142 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 0.141 0.006 0.000 0.147 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.142 0.006 0.000 0.148 67 0.135 0.006 0.000 0.141 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.134 0.006 0.000 0.140 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.117 0.005 0.000 0.123 74 1.018 2.056 0.007 3.080 75 1.475 3.746 0.006 5.226 76 1.474 3.751 0.006 5.231 77 1.475 3.746 0.006 5.227 78 1.470 3.746 0.003 5.220 79 1.473 3.715 0.005 5.193 80 1.485 3.674 0.003 5.162 -------------------------------------------------- tot 61.78 110.25 4.99 177.02 total amount of memory used by VASP MPI-rank0 810203. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9188. 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): 794.466 User time (sec): 792.698 System time (sec): 1.768 Elapsed time (sec): 794.568 Maximum memory used (kb): 1586648. Average memory used (kb): N/A Minor page faults: 175436 Major page faults: 0 Voluntary context switches: 8899