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 17:52:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.440- 51 1.63 6 2.38 18 2.38 27 2.39 6 0.105 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.38 7 0.849 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 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.351 0.660 0.518- 76 1.63 80 1.71 43 1.72 74 1.74 78 1.76 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 33 2.36 13 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.544 0.820- 48 1.59 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.561- 2 2.36 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 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.386 0.444- 25 2.35 4 2.36 32 2.36 38 2.37 24 0.600 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 2 2.35 23 2.35 24 2.36 26 0.354 0.541 0.434- 43 1.62 6 2.36 27 2.36 38 2.37 27 0.608 0.541 0.310- 52 1.67 26 2.36 30 2.38 5 2.39 28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.603 0.460 0.198- 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 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40 38 0.351 0.465 0.560- 23 2.37 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- 18 2.38 38 2.38 35 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 0.587 0.663 0.746- 75 1.59 77 1.60 56 1.66 74 1.69 43 0.339 0.592 0.524- 26 1.62 11 1.72 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.604 0.780- 63 1.01 17 1.59 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 0.875 0.591 0.539- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.02 16 1.67 56 0.595 0.597 0.745- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.00 41 1.69 59 0.012 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.264 0.594 0.107- 47 1.01 63 0.112 0.626 0.702- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.950 0.623 0.530- 51 0.99 67 0.515 0.596 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.595 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.00 73 0.437 0.754 0.655- 79 0.96 74 0.442 0.690 0.647- 42 1.69 11 1.74 75 0.783 0.681 0.719- 42 1.59 76 0.266 0.683 0.391- 11 1.63 77 0.548 0.679 0.886- 42 1.60 78 0.142 0.662 0.585- 11 1.76 79 0.437 0.791 0.659- 73 0.96 80 0.553 0.660 0.452- 11 1.71 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.849626620 0.307904230 0.062660930 0.850248710 0.385219950 0.444367370 0.099540530 0.307618600 0.192605280 0.099746230 0.383558330 0.317912090 0.860110200 0.542747670 0.439708880 0.104926470 0.538022340 0.305519490 0.848929540 0.458840710 0.066163340 0.845880930 0.229934210 0.442237170 0.099783260 0.458720030 0.192957130 0.095622810 0.229165620 0.313653420 0.350829540 0.659700450 0.518027120 0.850050510 0.308152630 0.565237280 0.849696850 0.384474030 0.938749250 0.099930720 0.309536450 0.694540830 0.100718300 0.388259510 0.812869130 0.852170360 0.537613280 0.951102650 0.103202570 0.543838090 0.820426150 0.851162400 0.464176240 0.560770570 0.845965190 0.229258110 0.942580730 0.101280270 0.466912900 0.690612210 0.096162800 0.230431780 0.815005720 0.349515730 0.307955290 0.062744630 0.349907770 0.385620630 0.444140120 0.599579040 0.308040140 0.192481310 0.600426860 0.383915730 0.318397850 0.353922610 0.540923200 0.433527060 0.608316990 0.541289640 0.310397080 0.353225510 0.458772750 0.068634130 0.345550890 0.229739340 0.442051440 0.602635810 0.460476670 0.198043980 0.595834590 0.229640610 0.313876880 0.349127600 0.308174700 0.564598750 0.350764900 0.384750870 0.939692960 0.599339100 0.308690300 0.693578310 0.599947050 0.386743510 0.812496700 0.353542510 0.537094760 0.953330570 0.600810300 0.541828180 0.818715190 0.351405070 0.464765740 0.560156330 0.346250760 0.229243250 0.942710410 0.601043940 0.465045130 0.690928240 0.595992960 0.229949920 0.814614190 0.587053230 0.662766170 0.746128970 0.339016950 0.591740650 0.524393900 0.112848740 0.589452990 0.208391640 0.334917280 0.178204370 0.540411880 0.084620520 0.177440870 0.215911020 0.364172490 0.589266480 0.046909440 0.109770560 0.604247620 0.780364070 0.334873780 0.177756450 0.041077270 0.084964310 0.179925080 0.713880000 0.875349010 0.590694280 0.539039800 0.616647610 0.591343070 0.210157340 0.834650980 0.178500380 0.540781030 0.585022490 0.178022710 0.215828290 0.861192320 0.590008360 0.044467450 0.594605690 0.597403810 0.744625920 0.834890680 0.177758210 0.040907170 0.584832670 0.179157990 0.714308660 0.012450610 0.594306100 0.149029830 0.933767220 0.175279740 0.601009210 0.183578810 0.173859980 0.155800690 0.263739160 0.594161130 0.106677810 0.111560000 0.625680550 0.702042580 0.933875840 0.174044050 0.100967940 0.184498570 0.176001840 0.654187980 0.949744200 0.622590530 0.530464170 0.514695460 0.595575990 0.152099900 0.433958780 0.174714190 0.600576270 0.683992530 0.174387600 0.155738830 0.762161070 0.594750950 0.105678390 0.433823900 0.174207750 0.101213760 0.684111800 0.175549470 0.654307700 0.436866770 0.753521980 0.654984450 0.442366200 0.689551470 0.647140630 0.782688900 0.680709580 0.718812660 0.266343010 0.683254090 0.391265390 0.547504970 0.678969900 0.886143820 0.141803770 0.661535310 0.585273640 0.436870940 0.791309990 0.658880840 0.553485990 0.660037080 0.451548220 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) 0.84962662 0.30790423 0.06266093 0.85024871 0.38521995 0.44436737 0.09954053 0.30761860 0.19260528 0.09974623 0.38355833 0.31791209 0.86011020 0.54274767 0.43970888 0.10492647 0.53802234 0.30551949 0.84892954 0.45884071 0.06616334 0.84588093 0.22993421 0.44223717 0.09978326 0.45872003 0.19295713 0.09562281 0.22916562 0.31365342 0.35082954 0.65970045 0.51802712 0.85005051 0.30815263 0.56523728 0.84969685 0.38447403 0.93874925 0.09993072 0.30953645 0.69454083 0.10071830 0.38825951 0.81286913 0.85217036 0.53761328 0.95110265 0.10320257 0.54383809 0.82042615 0.85116240 0.46417624 0.56077057 0.84596519 0.22925811 0.94258073 0.10128027 0.46691290 0.69061221 0.09616280 0.23043178 0.81500572 0.34951573 0.30795529 0.06274463 0.34990777 0.38562063 0.44414012 0.59957904 0.30804014 0.19248131 0.60042686 0.38391573 0.31839785 0.35392261 0.54092320 0.43352706 0.60831699 0.54128964 0.31039708 0.35322551 0.45877275 0.06863413 0.34555089 0.22973934 0.44205144 0.60263581 0.46047667 0.19804398 0.59583459 0.22964061 0.31387688 0.34912760 0.30817470 0.56459875 0.35076490 0.38475087 0.93969296 0.59933910 0.30869030 0.69357831 0.59994705 0.38674351 0.81249670 0.35354251 0.53709476 0.95333057 0.60081030 0.54182818 0.81871519 0.35140507 0.46476574 0.56015633 0.34625076 0.22924325 0.94271041 0.60104394 0.46504513 0.69092824 0.59599296 0.22994992 0.81461419 0.58705323 0.66276617 0.74612897 0.33901695 0.59174065 0.52439390 0.11284874 0.58945299 0.20839164 0.33491728 0.17820437 0.54041188 0.08462052 0.17744087 0.21591102 0.36417249 0.58926648 0.04690944 0.10977056 0.60424762 0.78036407 0.33487378 0.17775645 0.04107727 0.08496431 0.17992508 0.71388000 0.87534901 0.59069428 0.53903980 0.61664761 0.59134307 0.21015734 0.83465098 0.17850038 0.54078103 0.58502249 0.17802271 0.21582829 0.86119232 0.59000836 0.04446745 0.59460569 0.59740381 0.74462592 0.83489068 0.17775821 0.04090717 0.58483267 0.17915799 0.71430866 0.01245061 0.59430610 0.14902983 0.93376722 0.17527974 0.60100921 0.18357881 0.17385998 0.15580069 0.26373916 0.59416113 0.10667781 0.11156000 0.62568055 0.70204258 0.93387584 0.17404405 0.10096794 0.18449857 0.17600184 0.65418798 0.94974420 0.62259053 0.53046417 0.51469546 0.59557599 0.15209990 0.43395878 0.17471419 0.60057627 0.68399253 0.17438760 0.15573883 0.76216107 0.59475095 0.10567839 0.43382390 0.17420775 0.10121376 0.68411180 0.17554947 0.65430770 0.43686677 0.75352198 0.65498445 0.44236620 0.68955147 0.64714063 0.78268890 0.68070958 0.71881266 0.26634301 0.68325409 0.39126539 0.54750497 0.67896990 0.88614382 0.14180377 0.66153531 0.58527364 0.43687094 0.79130999 0.65888084 0.55348599 0.66003708 0.45154822 position of ions in cartesian coordinates (Angst): 6.51077375 7.79804411 0.67907279 6.51554089 9.75615750 4.81572472 0.76278904 7.79081019 2.08731350 0.76436534 9.71407498 3.44529598 6.59111047 13.74573604 4.76523946 0.80406203 13.62606139 3.31099415 6.50543196 11.62069159 0.71702932 6.48207015 5.82335979 4.79263919 0.76464910 11.61763522 2.09112659 0.73276716 5.80389433 3.39914366 2.68844185 16.70770554 5.61399459 6.51402206 7.80433514 6.12562337 6.51131193 9.73726618 10.17346970 0.76577910 7.83938204 7.52691956 0.77181440 9.83313800 8.80927411 6.53026669 13.61570145 10.30734670 0.79085161 13.77335223 8.89117150 6.52254259 11.75582029 6.07721647 6.48271585 5.80623675 10.21499244 0.77612084 11.82512949 7.48434408 0.73690515 5.83596135 8.83242889 2.67837399 7.79933727 0.67997987 2.68137823 9.76630520 4.81326196 4.59463414 7.80148619 2.08597000 4.60113107 9.72312656 3.45056028 2.71214435 13.69952915 4.69824547 4.66159393 13.70880968 3.36385386 2.70680241 11.61897042 0.74380591 2.64799103 5.81842447 4.79062639 4.61805848 11.66212424 2.14625410 4.56594005 5.81592402 3.40156536 2.67539971 7.80489409 6.11870345 2.68794651 9.74427748 10.18369693 4.59279546 7.81795228 7.51648848 4.59745424 9.79474348 8.80523799 2.70923161 13.60256931 10.33149125 4.60406941 13.72244885 8.87262938 2.69285219 11.77075008 6.07055979 2.65335420 5.80586040 10.21639782 4.60585982 11.77782597 7.48776898 4.56715365 5.82375766 8.82818578 4.49864761 16.78534857 8.08599364 2.59792079 14.98654205 5.68299304 0.86477118 14.92860432 2.25839438 2.56650461 4.51323952 5.85658405 0.64845551 4.49390296 2.33988386 2.79069021 14.92388073 0.50836980 0.84118278 15.30329607 8.45700832 2.56617126 4.50189540 0.44516506 0.65109000 4.55681856 7.73650317 6.70788700 14.96004147 5.84171446 4.72543230 14.97647286 2.27752973 6.39601392 4.52073632 5.86058463 4.48308584 4.50863876 2.33898729 6.59940287 14.94266973 0.48190532 4.55652286 15.12996837 8.06970470 6.39785077 4.50193998 0.44332164 4.48163123 4.53739109 7.74114867 0.09541027 15.05151515 1.61507502 7.15555158 4.43916975 6.51329307 1.40678278 4.40321263 1.68845259 2.02105956 15.04784361 1.15609516 0.85489544 15.84611075 7.60821797 7.15638395 4.40787442 1.09421582 1.41383099 4.45745780 7.08960523 7.27798478 15.76785228 5.74877813 3.94416278 15.08367664 1.64834616 3.32546953 4.42484652 6.50860119 5.24150316 4.41657524 1.68778219 5.84051650 15.06278151 1.14526419 3.32443593 4.41202032 1.09687983 5.24241713 4.44600099 7.09090266 3.34775375 19.08384837 7.09823678 3.38989643 17.46371844 7.01323126 5.99782331 17.23978696 7.78995969 2.04101312 17.30422973 4.24024476 4.19558534 17.19572748 9.60337097 1.08665647 16.75417557 6.34276261 3.34778570 20.04087507 7.14046297 4.24141849 16.71623110 4.89354546 -------------------------------------------------------------------------------------------------------- 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 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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 2347 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 : 1704 total energy-change (2. order) : 0.2097143E+04 (-0.1161171E+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 = 24096.51497596 -Hartree energ DENC = -38270.08661314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25948832 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00396357 eigenvalues EBANDS = -539.63646766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.14269994 eV energy without entropy = 2097.13873637 energy(sigma->0) = 2097.14137875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2239777E+04 (-0.2150026E+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 = 24096.51497596 -Hartree energ DENC = -38270.08661314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25948832 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01528476 eigenvalues EBANDS = -2779.42461418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.63412539 eV energy without entropy = -142.64941015 energy(sigma->0) = -142.63922031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3235007E+03 (-0.3201074E+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 = 24096.51497596 -Hartree energ DENC = -38270.08661314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25948832 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01551742 eigenvalues EBANDS = -3102.89453159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.13484498 eV energy without entropy = -466.11932757 energy(sigma->0) = -466.12967251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1303207E+02 (-0.1297813E+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 = 24096.51497596 -Hartree energ DENC = -38270.08661314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25948832 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01543679 eigenvalues EBANDS = -3115.92668151 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.16691428 eV energy without entropy = -479.15147749 energy(sigma->0) = -479.16176868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4719830E+00 (-0.4717493E+00) number of electron 325.9999839 magnetization augmentation part 12.2100812 magnetization Broyden mixing: rms(total) = 0.42730E+01 rms(broyden)= 0.42696E+01 rms(prec ) = 0.44561E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38270.08661314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.25948832 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01545446 eigenvalues EBANDS = -3116.39864681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.63889725 eV energy without entropy = -479.62344279 energy(sigma->0) = -479.63374576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3252705E+02 (-0.1430507E+02) number of electron 325.9999869 magnetization augmentation part 9.4529326 magnetization Broyden mixing: rms(total) = 0.27122E+01 rms(broyden)= 0.27103E+01 rms(prec ) = 0.27736E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9087 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38675.85672569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.50791628 PAW double counting = 19901.94795307 -19232.97761254 entropy T*S EENTRO = 0.01035603 eigenvalues EBANDS = -2698.14058558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.11184826 eV energy without entropy = -447.12220429 energy(sigma->0) = -447.11530027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1930313E+01 (-0.7542769E+01) number of electron 325.9999869 magnetization augmentation part 9.1092587 magnetization Broyden mixing: rms(total) = 0.13657E+01 rms(broyden)= 0.13639E+01 rms(prec ) = 0.14326E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9939 1.1948 0.7930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38731.86836851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.53674451 PAW double counting = 26880.60237811 -26211.67244310 entropy T*S EENTRO = -0.01503485 eigenvalues EBANDS = -2648.02228713 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.04216080 eV energy without entropy = -449.02712595 energy(sigma->0) = -449.03714918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2833552E+01 (-0.8157504E+00) number of electron 325.9999871 magnetization augmentation part 9.0936223 magnetization Broyden mixing: rms(total) = 0.85117E+00 rms(broyden)= 0.84949E+00 rms(prec ) = 0.90214E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0542 1.4685 1.1535 0.5407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38739.54291254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.08156520 PAW double counting = 30804.69160654 -30135.34553063 entropy T*S EENTRO = -0.02557427 eigenvalues EBANDS = -2640.46461284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.20860838 eV energy without entropy = -446.18303410 energy(sigma->0) = -446.20008362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5571027E+00 (-0.1419965E+01) number of electron 325.9999865 magnetization augmentation part 9.4147346 magnetization Broyden mixing: rms(total) = 0.48084E+00 rms(broyden)= 0.47799E+00 rms(prec ) = 0.55754E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1443 2.1869 0.9663 0.9663 0.4577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38759.41028274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80450206 PAW double counting = 33172.60898592 -32503.14507533 entropy T*S EENTRO = -0.00687749 eigenvalues EBANDS = -2623.01381367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.76571109 eV energy without entropy = -446.75883360 energy(sigma->0) = -446.76341859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.7825515E+00 (-0.6282617E-01) number of electron 325.9999870 magnetization augmentation part 9.1975528 magnetization Broyden mixing: rms(total) = 0.35328E+00 rms(broyden)= 0.35086E+00 rms(prec ) = 0.39046E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1339 2.2569 1.0842 1.0842 0.8391 0.4051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.82775053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55686760 PAW double counting = 34940.59587415 -34271.38284140 entropy T*S EENTRO = -0.04758068 eigenvalues EBANDS = -2598.27457892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98315962 eV energy without entropy = -445.93557894 energy(sigma->0) = -445.96729939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1301168E+00 (-0.2775697E+00) number of electron 325.9999866 magnetization augmentation part 9.3276738 magnetization Broyden mixing: rms(total) = 0.41822E+00 rms(broyden)= 0.41564E+00 rms(prec ) = 0.48793E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.3155 1.4916 0.9473 0.9473 0.5546 0.3445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38791.29992567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.97800726 PAW double counting = 34984.70077197 -34315.43134978 entropy T*S EENTRO = 0.01739511 eigenvalues EBANDS = -2593.47502547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11327642 eV energy without entropy = -446.13067153 energy(sigma->0) = -446.11907479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1459253E+00 (-0.1083170E+00) number of electron 325.9999870 magnetization augmentation part 9.1448620 magnetization Broyden mixing: rms(total) = 0.27963E+00 rms(broyden)= 0.27633E+00 rms(prec ) = 0.31424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2056 2.3445 2.3445 0.9786 0.9786 0.9592 0.5196 0.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38789.84628482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17963608 PAW double counting = 34993.18014470 -34323.86911440 entropy T*S EENTRO = -0.05468567 eigenvalues EBANDS = -2594.95389720 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96735115 eV energy without entropy = -445.91266548 energy(sigma->0) = -445.94912259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2980121E-01 (-0.1277225E+00) number of electron 325.9999867 magnetization augmentation part 9.3168701 magnetization Broyden mixing: rms(total) = 0.31764E+00 rms(broyden)= 0.31570E+00 rms(prec ) = 0.36836E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1454 2.4099 2.4099 0.9560 0.9560 0.8884 0.7614 0.4832 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38787.24390714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92869549 PAW double counting = 34693.40668401 -34023.93934862 entropy T*S EENTRO = -0.02808580 eigenvalues EBANDS = -2597.51804047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99715236 eV energy without entropy = -445.96906656 energy(sigma->0) = -445.98779043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.6875480E-01 (-0.4008801E-01) number of electron 325.9999869 magnetization augmentation part 9.2301051 magnetization Broyden mixing: rms(total) = 0.47686E-01 rms(broyden)= 0.43012E-01 rms(prec ) = 0.49054E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1439 2.4305 2.4305 1.2708 0.9294 0.9294 0.7679 0.7679 0.4728 0.2958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38786.30173714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02352310 PAW double counting = 34678.46213570 -34008.99180978 entropy T*S EENTRO = -0.07640289 eigenvalues EBANDS = -2598.44095672 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92839757 eV energy without entropy = -445.85199468 energy(sigma->0) = -445.90292994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.8464756E-02 (-0.1368890E-02) number of electron 325.9999869 magnetization augmentation part 9.2235111 magnetization Broyden mixing: rms(total) = 0.57132E-01 rms(broyden)= 0.56896E-01 rms(prec ) = 0.65163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1474 2.5955 2.5955 1.2344 0.9408 0.9408 0.8547 0.8547 0.6849 0.4765 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38786.82502815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08902700 PAW double counting = 34681.22056046 -34011.74895239 entropy T*S EENTRO = -0.07816032 eigenvalues EBANDS = -2597.99115909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93686232 eV energy without entropy = -445.85870200 energy(sigma->0) = -445.91080888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2017636E-03 (-0.1172008E-02) number of electron 325.9999868 magnetization augmentation part 9.2456317 magnetization Broyden mixing: rms(total) = 0.32079E-01 rms(broyden)= 0.31633E-01 rms(prec ) = 0.38048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1589 2.9616 2.3192 1.7786 0.9747 0.9747 0.7562 0.7562 0.8537 0.6045 0.4723 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38786.65035761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08865515 PAW double counting = 34633.62838573 -33964.14075519 entropy T*S EENTRO = -0.07691206 eigenvalues EBANDS = -2598.18293026 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93706409 eV energy without entropy = -445.86015202 energy(sigma->0) = -445.91142673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1596510E-02 (-0.4655303E-03) number of electron 325.9999869 magnetization augmentation part 9.2320246 magnetization Broyden mixing: rms(total) = 0.15603E-01 rms(broyden)= 0.15395E-01 rms(prec ) = 0.18530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 3.0451 2.3222 2.3222 0.9122 0.9122 0.9669 0.9669 0.7511 0.7511 0.2965 0.4782 0.5482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38786.68637824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13023685 PAW double counting = 34629.48608475 -33960.00525521 entropy T*S EENTRO = -0.07847596 eigenvalues EBANDS = -2598.18172296 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93866060 eV energy without entropy = -445.86018464 energy(sigma->0) = -445.91250194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.3200167E-02 (-0.6055731E-03) number of electron 325.9999868 magnetization augmentation part 9.2452526 magnetization Broyden mixing: rms(total) = 0.40235E-01 rms(broyden)= 0.40068E-01 rms(prec ) = 0.46978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2227 3.4582 2.2832 2.2385 1.3360 0.9673 0.9673 0.9035 0.9035 0.7558 0.7558 0.2965 0.4833 0.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38786.55487575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12870518 PAW double counting = 34624.92616650 -33955.45227862 entropy T*S EENTRO = -0.07721515 eigenvalues EBANDS = -2598.30921309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94186076 eV energy without entropy = -445.86464562 energy(sigma->0) = -445.91612238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.1463096E-02 (-0.7597651E-03) number of electron 325.9999869 magnetization augmentation part 9.2294707 magnetization Broyden mixing: rms(total) = 0.24528E-01 rms(broyden)= 0.24160E-01 rms(prec ) = 0.27891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 3.4792 2.4725 2.4725 1.9861 0.9217 0.9217 0.9540 0.9540 0.8202 0.8202 0.2965 0.6447 0.5018 0.5018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.84480155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11976349 PAW double counting = 34616.97370051 -33947.49707761 entropy T*S EENTRO = -0.07810893 eigenvalues EBANDS = -2599.01364993 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94332386 eV energy without entropy = -445.86521493 energy(sigma->0) = -445.91728755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1856479E-02 (-0.6882383E-04) number of electron 325.9999869 magnetization augmentation part 9.2329135 magnetization Broyden mixing: rms(total) = 0.17654E-01 rms(broyden)= 0.17651E-01 rms(prec ) = 0.20269E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2945 3.9562 2.8072 2.3691 1.7453 1.0213 1.0213 1.0274 1.0274 0.8546 0.8546 0.7166 0.7166 0.2965 0.5121 0.4917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.48286534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10903335 PAW double counting = 34621.18890780 -33951.71051340 entropy T*S EENTRO = -0.07789325 eigenvalues EBANDS = -2599.36869965 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94518034 eV energy without entropy = -445.86728709 energy(sigma->0) = -445.91921592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.5910582E-03 (-0.4925623E-04) number of electron 325.9999869 magnetization augmentation part 9.2361072 magnetization Broyden mixing: rms(total) = 0.22369E-02 rms(broyden)= 0.18776E-02 rms(prec ) = 0.22325E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 4.6923 2.8000 2.4524 1.8729 1.0455 1.0455 1.0682 1.0682 0.8358 0.8358 0.7468 0.7468 0.2965 0.6558 0.4982 0.5015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.57493530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11908960 PAW double counting = 34624.12344009 -33954.64723354 entropy T*S EENTRO = -0.07806599 eigenvalues EBANDS = -2599.28491642 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94577140 eV energy without entropy = -445.86770541 energy(sigma->0) = -445.91974940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.4954190E-03 (-0.1409393E-04) number of electron 325.9999869 magnetization augmentation part 9.2358952 magnetization Broyden mixing: rms(total) = 0.21164E-02 rms(broyden)= 0.21003E-02 rms(prec ) = 0.22971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 5.7811 2.9808 2.3032 1.9905 1.3510 0.9722 0.9722 0.9497 0.9497 0.8874 0.8874 0.2965 0.7724 0.7024 0.7024 0.4937 0.5086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.46767929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11802722 PAW double counting = 34626.10586450 -33956.62817189 entropy T*S EENTRO = -0.07814432 eigenvalues EBANDS = -2599.39301320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94626681 eV energy without entropy = -445.86812250 energy(sigma->0) = -445.92021871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1560 total energy-change (2. order) :-0.2804245E-03 (-0.7058038E-05) number of electron 325.9999868 magnetization augmentation part 9.2378419 magnetization Broyden mixing: rms(total) = 0.73754E-02 rms(broyden)= 0.73551E-02 rms(prec ) = 0.84467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 5.9577 2.8964 2.3876 1.8233 1.6766 1.0462 1.0462 0.9640 0.9640 0.2965 0.7981 0.7981 0.7793 0.7793 0.7192 0.7192 0.4933 0.5086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.39609502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11449131 PAW double counting = 34624.91616238 -33955.43837432 entropy T*S EENTRO = -0.07810866 eigenvalues EBANDS = -2599.46147309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94654724 eV energy without entropy = -445.86843858 energy(sigma->0) = -445.92051102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) :-0.9291158E-04 (-0.9515314E-05) number of electron 325.9999869 magnetization augmentation part 9.2357270 magnetization Broyden mixing: rms(total) = 0.18730E-02 rms(broyden)= 0.17850E-02 rms(prec ) = 0.21112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 6.7879 2.7326 2.4697 2.4697 1.5246 1.0845 1.0845 0.9945 0.9945 0.8701 0.8701 0.9726 0.9726 0.2965 0.7731 0.7134 0.7134 0.4927 0.5104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.35279902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11520233 PAW double counting = 34625.43802283 -33955.96086306 entropy T*S EENTRO = -0.07818295 eigenvalues EBANDS = -2599.50487044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94664015 eV energy without entropy = -445.86845720 energy(sigma->0) = -445.92057917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.1315094E-03 (-0.1970090E-05) number of electron 325.9999869 magnetization augmentation part 9.2362041 magnetization Broyden mixing: rms(total) = 0.42747E-03 rms(broyden)= 0.42577E-03 rms(prec ) = 0.49966E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 7.0190 3.2648 2.4991 2.4991 1.5048 1.1110 1.1110 1.0160 1.0160 1.0653 1.0653 0.8668 0.8668 0.2965 0.7417 0.7417 0.7167 0.7167 0.4925 0.5110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.33830611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11517388 PAW double counting = 34625.27342452 -33955.79610304 entropy T*S EENTRO = -0.07812818 eigenvalues EBANDS = -2599.51968289 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94677166 eV energy without entropy = -445.86864348 energy(sigma->0) = -445.92072893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.8369395E-04 (-0.8326905E-06) number of electron 325.9999869 magnetization augmentation part 9.2359462 magnetization Broyden mixing: rms(total) = 0.84580E-03 rms(broyden)= 0.84375E-03 rms(prec ) = 0.97648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 7.2551 3.1731 2.7176 2.3793 1.7604 1.1041 1.1041 1.1193 1.1193 1.0462 1.0462 0.8751 0.8751 0.2965 0.8241 0.7733 0.7733 0.7025 0.7025 0.4925 0.5110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.32997269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11577912 PAW double counting = 34626.49294065 -33957.01587322 entropy T*S EENTRO = -0.07812847 eigenvalues EBANDS = -2599.52845090 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94685535 eV energy without entropy = -445.86872688 energy(sigma->0) = -445.92081253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2535028E-04 (-0.1570727E-06) number of electron 325.9999869 magnetization augmentation part 9.2358077 magnetization Broyden mixing: rms(total) = 0.10253E-02 rms(broyden)= 0.10250E-02 rms(prec ) = 0.11898E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5125 7.4555 3.6434 2.7847 2.4265 1.7884 1.7884 1.1765 1.1765 1.1304 1.1304 0.2965 0.9984 0.9984 0.8799 0.8799 0.4925 0.5109 0.7417 0.7417 0.7328 0.7328 0.7690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.32847748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11633568 PAW double counting = 34626.03811818 -33956.56128775 entropy T*S EENTRO = -0.07814052 eigenvalues EBANDS = -2599.53027898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94688070 eV energy without entropy = -445.86874018 energy(sigma->0) = -445.92083386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2986812E-04 (-0.2636166E-06) number of electron 325.9999869 magnetization augmentation part 9.2359426 magnetization Broyden mixing: rms(total) = 0.44461E-03 rms(broyden)= 0.44243E-03 rms(prec ) = 0.50454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 7.5913 3.8656 2.8184 2.4551 1.9095 1.9095 1.1311 1.1311 1.1392 1.1392 0.9782 0.9782 0.2965 0.8608 0.8608 0.8353 0.8353 0.4925 0.5109 0.7033 0.7033 0.7625 0.7625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.31458288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11595334 PAW double counting = 34625.33655777 -33955.85988292 entropy T*S EENTRO = -0.07814197 eigenvalues EBANDS = -2599.54366408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94691057 eV energy without entropy = -445.86876860 energy(sigma->0) = -445.92086325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6625432E-05 (-0.6637831E-07) number of electron 325.9999869 magnetization augmentation part 9.2359426 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24096.51497596 -Hartree energ DENC = -38785.30732839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11570588 PAW double counting = 34625.30832994 -33955.83148068 entropy T*S EENTRO = -0.07813851 eigenvalues EBANDS = -2599.55085560 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94691720 eV energy without entropy = -445.86877869 energy(sigma->0) = -445.92087103 -------------------------------------------------------------------------------------------------------- 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 -89.9343 2 -89.9347 3 -89.9261 4 -89.9136 5 -90.0641 6 -90.0732 7 -89.8088 8 -90.2755 9 -89.7950 10 -90.2678 11 -89.8256 12 -89.8952 13 -89.9346 14 -89.9221 15 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0.268E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51077 7.79804 0.67907 0.002945 -0.002888 -0.007177 6.51554 9.75616 4.81572 -0.006490 -0.001544 0.009568 0.76279 7.79081 2.08731 0.004710 -0.001337 0.013643 0.76437 9.71407 3.44530 0.015406 0.007089 0.007617 6.59111 13.74574 4.76524 0.041142 -0.224739 -0.160268 0.80406 13.62606 3.31099 -0.103862 -0.044376 -0.101612 6.50543 11.62069 0.71703 -0.018081 0.013997 -0.017687 6.48207 5.82336 4.79264 0.001968 0.004388 0.007318 0.76465 11.61764 2.09113 -0.002895 0.016246 0.011810 0.73277 5.80389 3.39914 0.005213 0.003798 -0.001224 2.68844 16.70771 5.61399 0.437568 -0.238933 -0.325755 6.51402 7.80434 6.12562 0.004754 0.001010 -0.014947 6.51131 9.73727 10.17347 0.018927 0.012771 -0.012305 0.76578 7.83938 7.52692 0.006576 0.014535 0.011753 0.77181 9.83314 8.80927 0.001723 0.003981 -0.030645 6.53027 13.61570 10.30735 0.000173 0.026036 0.027402 0.79085 13.77335 8.89117 -0.007004 -0.599949 0.173779 6.52254 11.75582 6.07722 0.003473 0.051509 -0.033488 6.48272 5.80624 10.21499 0.002834 0.000440 0.005494 0.77612 11.82513 7.48434 0.010732 0.030307 0.010973 0.73691 5.83596 8.83243 0.010199 0.010714 -0.013159 2.67837 7.79934 0.67998 0.000027 -0.011368 -0.014179 2.68138 9.76631 4.81326 0.010429 -0.042162 0.018704 4.59463 7.80149 2.08597 0.002055 0.011787 0.015117 4.60113 9.72313 3.45056 -0.011770 0.010532 0.007086 2.71214 13.69953 4.69825 -0.021398 0.277272 0.278932 4.66159 13.70881 3.36385 0.077393 -0.007160 0.019447 2.70680 11.61897 0.74381 0.007873 0.006899 -0.017729 2.64799 5.81842 4.79063 0.001378 0.017500 0.014750 4.61806 11.66212 2.14625 0.038229 0.042499 -0.003251 4.56594 5.81592 3.40157 -0.003543 -0.001704 -0.001463 2.67540 7.80489 6.11870 0.001461 0.010163 -0.025791 2.68795 9.74428 10.18370 -0.000394 -0.011485 -0.000359 4.59280 7.81795 7.51649 -0.006044 0.005724 0.000914 4.59745 9.79474 8.80524 -0.004878 0.029474 -0.028378 2.70923 13.60257 10.33149 0.017284 -0.027195 0.023114 4.60407 13.72245 8.87263 -0.019636 -0.115725 0.052968 2.69285 11.77075 6.07056 0.000451 -0.148517 0.026753 2.65335 5.80586 10.21640 -0.002106 0.004092 0.007296 4.60586 11.77783 7.48777 -0.003748 0.023926 0.012187 4.56715 5.82376 8.82819 0.001901 0.005432 -0.002493 4.49865 16.78535 8.08599 0.025718 0.272467 -0.050020 2.59792 14.98654 5.68299 -0.013121 0.196463 -0.106907 0.86477 14.92860 2.25839 0.016268 0.026887 -0.009561 2.56650 4.51324 5.85658 -0.005359 0.008476 -0.005312 0.64846 4.49390 2.33988 -0.006151 -0.003952 0.004255 2.79069 14.92388 0.50837 -0.000779 0.013508 -0.001185 0.84118 15.30330 8.45701 -0.000599 0.665499 -0.405008 2.56617 4.50190 0.44517 -0.005117 -0.004452 -0.003820 0.65109 4.55682 7.73650 -0.005502 -0.001780 0.006232 6.70789 14.96004 5.84171 0.178213 0.373393 0.151025 4.72543 14.97647 2.27753 0.040406 0.005944 -0.046418 6.39601 4.52074 5.86058 -0.004879 -0.010894 -0.003926 4.48309 4.50864 2.33899 -0.004778 -0.010650 0.004958 6.59940 14.94267 0.48191 0.011310 0.002832 -0.021095 4.55652 15.12997 8.06970 -0.081681 -0.123477 -0.031264 6.39785 4.50194 0.44332 -0.005486 -0.005772 -0.004107 4.48163 4.53739 7.74115 -0.004811 -0.004864 0.007313 0.09541 15.05152 1.61508 -0.001179 -0.018221 0.012385 7.15555 4.43917 6.51329 0.006606 -0.001634 0.004501 1.40678 4.40321 1.68845 0.007247 0.001264 -0.002977 2.02106 15.04784 1.15610 -0.023276 0.007800 0.022101 0.85490 15.84611 7.60822 0.107834 -0.071027 0.134507 7.15638 4.40787 1.09422 0.006647 0.000180 0.002957 1.41383 4.45746 7.08961 0.006455 0.005978 -0.001171 7.27798 15.76785 5.74878 -0.187772 -0.205930 0.017953 3.94416 15.08368 1.64835 -0.015315 0.023646 -0.025835 3.32547 4.42485 6.50860 0.005299 0.007894 0.000484 5.24150 4.41658 1.68778 0.007107 -0.002052 -0.005648 5.84052 15.06278 1.14526 -0.016816 -0.002502 0.020545 3.32444 4.41202 1.09688 0.008495 -0.000682 0.004680 5.24242 4.44600 7.09090 0.009711 0.000019 -0.003176 3.34775 19.08385 7.09824 -0.037906 -0.763350 -0.065749 3.38990 17.46372 7.01323 -0.125703 -0.290924 -0.151308 5.99782 17.23979 7.78996 0.068313 0.085977 -0.012828 2.04101 17.30423 4.24024 -0.018438 -0.057168 0.413416 4.19559 17.19573 9.60337 -0.043859 -0.033471 -0.045089 1.08666 16.75418 6.34276 -0.141828 -0.027734 0.031427 3.34779 20.04088 7.14046 -0.005905 1.000564 0.072554 4.24142 16.71623 4.89355 -0.264341 -0.221294 0.146394 ----------------------------------------------------------------------------------- total drift: 0.038330 -0.015956 0.062793 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9469171974 eV energy without entropy= -445.8687786896 energy(sigma->0) = -445.92087103 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.920 0.176 1.801 6 0.714 0.920 0.153 1.787 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.593 0.875 0.440 1.909 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.902 0.153 1.774 17 0.709 0.914 0.194 1.817 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.909 0.054 1.689 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.927 0.061 1.712 24 0.725 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.707 0.928 0.182 1.816 27 0.714 0.908 0.154 1.775 28 0.727 0.939 0.059 1.725 29 0.706 0.914 0.148 1.768 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.149 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.719 0.905 0.154 1.778 37 0.707 0.904 0.177 1.788 38 0.727 0.920 0.056 1.703 39 0.706 0.917 0.149 1.773 40 0.725 0.915 0.055 1.695 41 0.706 0.915 0.149 1.770 42 0.630 0.954 0.484 2.068 43 1.244 2.943 0.006 4.193 44 1.247 2.939 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.938 0.009 4.195 48 1.241 2.960 0.008 4.209 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.948 0.009 4.200 52 1.247 2.940 0.009 4.197 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.248 2.937 0.009 4.193 56 1.238 2.970 0.005 4.213 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.131 0.006 0.000 0.137 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.139 0.006 0.000 0.145 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 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 0.137 0.008 0.001 0.146 74 1.009 2.072 0.006 3.087 75 1.474 3.750 0.006 5.230 76 1.474 3.746 0.005 5.225 77 1.474 3.748 0.006 5.228 78 1.471 3.744 0.003 5.218 79 1.471 3.753 0.007 5.231 80 1.476 3.724 0.004 5.204 -------------------------------------------------- tot 61.81 110.34 5.04 177.19 total amount of memory used by VASP MPI-rank0 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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): 784.436 User time (sec): 782.720 System time (sec): 1.716 Elapsed time (sec): 784.480 Maximum memory used (kb): 1603676. Average memory used (kb): N/A Minor page faults: 177541 Major page faults: 0 Voluntary context switches: 8255