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 18:18:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.193- 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 2.38 6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.38 7 0.848 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 0.352 0.659 0.518- 76 1.63 80 1.69 43 1.70 74 1.73 78 1.77 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.36 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 0.690- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 32 2.35 4 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 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.541 0.434- 43 1.62 6 2.37 27 2.37 38 2.37 27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 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 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.953- 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 0.464 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- 35 2.38 18 2.38 38 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 0.588 0.663 0.745- 75 1.60 77 1.60 56 1.66 74 1.68 43 0.338 0.592 0.524- 26 1.62 11 1.70 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.110 0.605 0.780- 63 0.99 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.00 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 1.01 16 1.67 56 0.595 0.597 0.744- 37 1.62 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.00 41 1.69 59 0.013 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 0.111 0.626 0.703- 48 0.99 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.00 66 0.950 0.622 0.532- 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 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.00 73 0.438 0.753 0.653- 79 0.95 74 0.443 0.689 0.646- 42 1.68 11 1.73 75 0.785 0.681 0.719- 42 1.60 76 0.266 0.683 0.392- 11 1.63 77 0.546 0.679 0.885- 42 1.60 78 0.141 0.662 0.586- 11 1.77 79 0.437 0.791 0.660- 73 0.95 80 0.553 0.659 0.453- 11 1.69 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) 0.849599970 0.307940590 0.062589110 0.850230360 0.385260330 0.444353120 0.099531550 0.307640600 0.192570440 0.099705770 0.383585400 0.317826840 0.860095720 0.542770270 0.439683030 0.104352700 0.537933490 0.305236130 0.848358180 0.458934200 0.066312440 0.845894820 0.229973300 0.442241640 0.099629200 0.458719250 0.192742190 0.095639490 0.229194450 0.313639570 0.351656820 0.659270270 0.517846120 0.850095560 0.308197520 0.565185860 0.849610190 0.384567750 0.938820980 0.099900760 0.309576310 0.694619410 0.100670300 0.388267250 0.812966650 0.852272900 0.537592280 0.951080650 0.103403860 0.543448110 0.820605750 0.851190430 0.464282820 0.560487910 0.845962340 0.229283390 0.942575470 0.101291300 0.466807650 0.690487430 0.096165400 0.230470690 0.814964180 0.349552160 0.307977540 0.062680510 0.350007120 0.385368100 0.443897590 0.599604210 0.308115290 0.192480540 0.600526920 0.383998830 0.318299330 0.353084190 0.541121650 0.434469040 0.607895070 0.541573180 0.310986040 0.353544020 0.458838760 0.068764220 0.345535330 0.229724510 0.442076850 0.602624300 0.460755220 0.198581990 0.595815230 0.229696410 0.313870650 0.349118370 0.308090330 0.564649230 0.350938610 0.384808670 0.939715980 0.599384890 0.308719480 0.693573720 0.600044360 0.386801500 0.812353570 0.353758380 0.537101680 0.953418000 0.600870360 0.541683250 0.818813520 0.351484950 0.464426500 0.560232330 0.346227800 0.229274580 0.942706990 0.601224050 0.465044100 0.690876060 0.595996580 0.229981800 0.814605780 0.588116770 0.662878420 0.745132880 0.337634870 0.592155970 0.523886990 0.112939470 0.589473830 0.208381080 0.334899790 0.178170670 0.540371360 0.084602900 0.177460930 0.215908110 0.364043000 0.589353810 0.046854270 0.109608920 0.604580430 0.780009940 0.334873730 0.177779710 0.041075040 0.084975550 0.179954650 0.713853640 0.875039520 0.590861870 0.539450580 0.616685450 0.591387500 0.210006860 0.834638000 0.178527010 0.540768660 0.585031300 0.178062380 0.215844810 0.861277210 0.590061790 0.044241090 0.595129890 0.597280120 0.744202940 0.834887940 0.177779400 0.040906340 0.584808800 0.179186810 0.714289260 0.012663880 0.594328730 0.149034310 0.933754400 0.175301840 0.600993960 0.183571630 0.173891270 0.155803090 0.263661960 0.594160450 0.106757540 0.110557990 0.625739680 0.703310620 0.933870950 0.174079310 0.100972860 0.184512780 0.176043630 0.654167270 0.950463620 0.622328130 0.531522400 0.514877720 0.595594050 0.151793220 0.433918790 0.174722640 0.600564110 0.683995060 0.174425470 0.155747800 0.762497830 0.594662970 0.105642870 0.433833340 0.174244440 0.101207550 0.684102010 0.175597370 0.654293590 0.438159270 0.753332550 0.653238440 0.443208990 0.689209220 0.646116350 0.784520340 0.680638160 0.719452050 0.265814790 0.682842700 0.391885620 0.546042320 0.679243840 0.884610880 0.141097600 0.661962510 0.585737980 0.436682210 0.790899920 0.659500900 0.552547610 0.659412790 0.452827260 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) 0.84959997 0.30794059 0.06258911 0.85023036 0.38526033 0.44435312 0.09953155 0.30764060 0.19257044 0.09970577 0.38358540 0.31782684 0.86009572 0.54277027 0.43968303 0.10435270 0.53793349 0.30523613 0.84835818 0.45893420 0.06631244 0.84589482 0.22997330 0.44224164 0.09962920 0.45871925 0.19274219 0.09563949 0.22919445 0.31363957 0.35165682 0.65927027 0.51784612 0.85009556 0.30819752 0.56518586 0.84961019 0.38456775 0.93882098 0.09990076 0.30957631 0.69461941 0.10067030 0.38826725 0.81296665 0.85227290 0.53759228 0.95108065 0.10340386 0.54344811 0.82060575 0.85119043 0.46428282 0.56048791 0.84596234 0.22928339 0.94257547 0.10129130 0.46680765 0.69048743 0.09616540 0.23047069 0.81496418 0.34955216 0.30797754 0.06268051 0.35000712 0.38536810 0.44389759 0.59960421 0.30811529 0.19248054 0.60052692 0.38399883 0.31829933 0.35308419 0.54112165 0.43446904 0.60789507 0.54157318 0.31098604 0.35354402 0.45883876 0.06876422 0.34553533 0.22972451 0.44207685 0.60262430 0.46075522 0.19858199 0.59581523 0.22969641 0.31387065 0.34911837 0.30809033 0.56464923 0.35093861 0.38480867 0.93971598 0.59938489 0.30871948 0.69357372 0.60004436 0.38680150 0.81235357 0.35375838 0.53710168 0.95341800 0.60087036 0.54168325 0.81881352 0.35148495 0.46442650 0.56023233 0.34622780 0.22927458 0.94270699 0.60122405 0.46504410 0.69087606 0.59599658 0.22998180 0.81460578 0.58811677 0.66287842 0.74513288 0.33763487 0.59215597 0.52388699 0.11293947 0.58947383 0.20838108 0.33489979 0.17817067 0.54037136 0.08460290 0.17746093 0.21590811 0.36404300 0.58935381 0.04685427 0.10960892 0.60458043 0.78000994 0.33487373 0.17777971 0.04107504 0.08497555 0.17995465 0.71385364 0.87503952 0.59086187 0.53945058 0.61668545 0.59138750 0.21000686 0.83463800 0.17852701 0.54076866 0.58503130 0.17806238 0.21584481 0.86127721 0.59006179 0.04424109 0.59512989 0.59728012 0.74420294 0.83488794 0.17777940 0.04090634 0.58480880 0.17918681 0.71428926 0.01266388 0.59432873 0.14903431 0.93375440 0.17530184 0.60099396 0.18357163 0.17389127 0.15580309 0.26366196 0.59416045 0.10675754 0.11055799 0.62573968 0.70331062 0.93387095 0.17407931 0.10097286 0.18451278 0.17604363 0.65416727 0.95046362 0.62232813 0.53152240 0.51487772 0.59559405 0.15179322 0.43391879 0.17472264 0.60056411 0.68399506 0.17442547 0.15574780 0.76249783 0.59466297 0.10564287 0.43383334 0.17424444 0.10120755 0.68410201 0.17559737 0.65429359 0.43815927 0.75333255 0.65323844 0.44320899 0.68920922 0.64611635 0.78452034 0.68063816 0.71945205 0.26581479 0.68284270 0.39188562 0.54604232 0.67924384 0.88461088 0.14109760 0.66196251 0.58573798 0.43668221 0.79089992 0.65950090 0.55254761 0.65941279 0.45282726 position of ions in cartesian coordinates (Angst): 6.51056953 7.79896497 0.67829446 6.51540027 9.75718017 4.81557029 0.76272022 7.79136736 2.08693593 0.76405529 9.71476056 3.44437210 6.59099951 13.74630841 4.76495931 0.79966518 13.62381115 3.30792330 6.50105357 11.62305934 0.71864515 6.48217660 5.82434979 4.79268764 0.76346852 11.61761547 2.08879723 0.73289498 5.80462448 3.39899357 2.69478138 16.69681071 5.61203304 6.51436729 7.80547203 6.12506611 6.51064785 9.73963975 10.17424705 0.76554951 7.84039154 7.52777115 0.77144658 9.83333403 8.81033096 6.53105246 13.61516960 10.30710829 0.79239412 13.76347552 8.89311787 6.52275738 11.75851956 6.07415321 6.48269401 5.80687699 10.21493544 0.77620536 11.82246391 7.48299181 0.73692508 5.83694679 8.83197871 2.67865316 7.79990077 0.67928498 2.68213956 9.75990957 4.81063360 4.59482702 7.80338946 2.08596166 4.60189784 9.72523117 3.44949260 2.70571946 13.70455513 4.70845395 4.65836071 13.71599067 3.37023657 2.70924318 11.62064220 0.74521573 2.64787179 5.81804889 4.79090176 4.61797027 11.66917885 2.15208466 4.56579169 5.81733722 3.40149784 2.67532898 7.80275732 6.11925051 2.68927766 9.74574134 10.18394640 4.59314635 7.81869129 7.51643873 4.59819994 9.79621215 8.80368685 2.71088584 13.60274457 10.33243875 4.60452966 13.71877833 8.87369501 2.69346432 11.76215842 6.07138342 2.65317825 5.80665387 10.21636075 4.60724002 11.77779989 7.48720349 4.56718139 5.82456506 8.82809464 4.50679762 16.78819144 8.07519876 2.58732977 14.99706053 5.67749952 0.86546645 14.92913211 2.25827994 2.56637058 4.51238602 5.85614492 0.64832048 4.49441101 2.33985232 2.78969791 14.92609246 0.50777191 0.83994411 15.31172489 8.45317052 2.56617088 4.50248449 0.44514089 0.65117614 4.55756746 7.73621750 6.70551535 14.96428589 5.84616619 4.72572227 14.97759810 2.27589894 6.39591446 4.52141076 5.86045057 4.48315336 4.50964345 2.33916633 6.60005339 14.94402291 0.47945220 4.56053986 15.12683578 8.06512075 6.39782977 4.50247664 0.44331264 4.48144832 4.53812099 7.74093843 0.09704458 15.05208828 1.61512357 7.15545334 4.43972946 6.51312780 1.40672776 4.40400508 1.68847860 2.02046797 15.04782639 1.15695922 0.84721693 15.84760828 7.62196005 7.15634648 4.40876742 1.09426914 1.41393988 4.45851618 7.08938079 7.28349777 15.76120669 5.76024644 3.94555946 15.08413403 1.64502259 3.32516308 4.42506053 6.50846941 5.24152254 4.41753434 1.68787940 5.84309712 15.06055331 1.14487925 3.32450827 4.41294954 1.09681253 5.24234211 4.44721411 7.09074975 3.35765830 19.07905083 7.07931482 3.39635481 17.45505055 7.00213088 6.01185782 17.23797817 7.79688892 2.03696532 17.29381079 4.24696635 4.18437690 17.20266534 9.58675811 1.08124502 16.76499492 6.34779478 3.34633944 20.03048955 7.14718272 4.23422759 16.70042020 4.90740675 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2353 Maximum index for augmentation-charges 4216 (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) : 0.2097981E+04 (-0.1161253E+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 = 24130.23642024 -Hartree energ DENC = -38302.47748452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32991746 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00345733 eigenvalues EBANDS = -540.19832563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.98133776 eV energy without entropy = 2097.97788043 energy(sigma->0) = 2097.98018532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240869E+04 (-0.2150898E+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 = 24130.23642024 -Hartree energ DENC = -38302.47748452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32991746 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01441441 eigenvalues EBANDS = -2781.07824958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.88762910 eV energy without entropy = -142.90204352 energy(sigma->0) = -142.89243391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3234045E+03 (-0.3200327E+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 = 24130.23642024 -Hartree energ DENC = -38302.47748452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32991746 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01526607 eigenvalues EBANDS = -3104.45304605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.29210606 eV energy without entropy = -466.27683999 energy(sigma->0) = -466.28701737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1297728E+02 (-0.1292494E+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 = 24130.23642024 -Hartree energ DENC = -38302.47748452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32991746 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01593292 eigenvalues EBANDS = -3117.42965962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.26938648 eV energy without entropy = -479.25345355 energy(sigma->0) = -479.26407550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4681079E+00 (-0.4678589E+00) number of electron 325.9999847 magnetization augmentation part 12.2189541 magnetization Broyden mixing: rms(total) = 0.42754E+01 rms(broyden)= 0.42721E+01 rms(prec ) = 0.44591E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38302.47748452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32991746 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01597085 eigenvalues EBANDS = -3117.89772960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.73749438 eV energy without entropy = -479.72152353 energy(sigma->0) = -479.73217076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3259078E+02 (-0.1430054E+02) number of electron 325.9999879 magnetization augmentation part 9.4649189 magnetization Broyden mixing: rms(total) = 0.27154E+01 rms(broyden)= 0.27135E+01 rms(prec ) = 0.27761E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38708.64935456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.60262216 PAW double counting = 19906.03249810 -19237.07505440 entropy T*S EENTRO = 0.00949904 eigenvalues EBANDS = -2699.18521450 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14670972 eV energy without entropy = -447.15620876 energy(sigma->0) = -447.14987606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1894158E+01 (-0.7445613E+01) number of electron 325.9999883 magnetization augmentation part 9.1172339 magnetization Broyden mixing: rms(total) = 0.13662E+01 rms(broyden)= 0.13644E+01 rms(prec ) = 0.14332E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9942 1.1952 0.7932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38764.64958737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.65129561 PAW double counting = 26902.83678313 -26233.93657535 entropy T*S EENTRO = -0.01503650 eigenvalues EBANDS = -2649.04604128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.04086731 eV energy without entropy = -449.02583081 energy(sigma->0) = -449.03585514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2456 total energy-change (2. order) : 0.2771202E+01 (-0.8093829E+00) number of electron 325.9999882 magnetization augmentation part 9.0867688 magnetization Broyden mixing: rms(total) = 0.87631E+00 rms(broyden)= 0.87452E+00 rms(prec ) = 0.93199E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 1.4357 1.1714 0.5327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38772.66423720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.20189615 PAW double counting = 30836.65176808 -30167.33928608 entropy T*S EENTRO = -0.02213574 eigenvalues EBANDS = -2641.21596521 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26966554 eV energy without entropy = -446.24752981 energy(sigma->0) = -446.26228696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5713801E+00 (-0.1581939E+01) number of electron 325.9999879 magnetization augmentation part 9.4223662 magnetization Broyden mixing: rms(total) = 0.49554E+00 rms(broyden)= 0.49248E+00 rms(prec ) = 0.57371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1436 2.1927 0.9662 0.9662 0.4493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38791.72310645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.82509838 PAW double counting = 33129.56502653 -32460.11441886 entropy T*S EENTRO = -0.00676799 eigenvalues EBANDS = -2624.50517166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.84104561 eV energy without entropy = -446.83427762 energy(sigma->0) = -446.83878961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) : 0.8605887E+00 (-0.6806389E-01) number of electron 325.9999879 magnetization augmentation part 9.2165843 magnetization Broyden mixing: rms(total) = 0.30826E+00 rms(broyden)= 0.30593E+00 rms(prec ) = 0.33865E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1409 2.2705 1.0758 1.0758 0.8750 0.4076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38819.13354097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65441291 PAW double counting = 34970.56888994 -34301.37052542 entropy T*S EENTRO = -0.05380078 eigenvalues EBANDS = -2598.76418699 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98045687 eV energy without entropy = -445.92665610 energy(sigma->0) = -445.96252328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1096532E+00 (-0.2188212E+00) number of electron 325.9999881 magnetization augmentation part 9.3311844 magnetization Broyden mixing: rms(total) = 0.40095E+00 rms(broyden)= 0.39869E+00 rms(prec ) = 0.46875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1001 2.3054 1.5068 0.9507 0.9507 0.5380 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38824.52224957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.11034869 PAW double counting = 35035.67200295 -34366.42387953 entropy T*S EENTRO = 0.00817521 eigenvalues EBANDS = -2594.05280223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.09011004 eV energy without entropy = -446.09828525 energy(sigma->0) = -446.09283511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.8797585E-01 (-0.2091334E+00) number of electron 325.9999881 magnetization augmentation part 9.1390778 magnetization Broyden mixing: rms(total) = 0.32156E+00 rms(broyden)= 0.31830E+00 rms(prec ) = 0.36270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 2.3300 2.3300 0.9644 0.9644 0.9524 0.5039 0.3120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38823.10870570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.28959979 PAW double counting = 35025.63434747 -34356.34451813 entropy T*S EENTRO = -0.04731142 eigenvalues EBANDS = -2595.54384065 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00213419 eV energy without entropy = -445.95482277 energy(sigma->0) = -445.98636372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.4018951E-01 (-0.1760660E+00) number of electron 325.9999880 magnetization augmentation part 9.3348798 magnetization Broyden mixing: rms(total) = 0.36786E+00 rms(broyden)= 0.36555E+00 rms(prec ) = 0.42552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1355 2.4119 2.4119 0.9624 0.9624 0.9099 0.6670 0.4678 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38820.96047570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03083296 PAW double counting = 34711.31635797 -34041.87364966 entropy T*S EENTRO = -0.01361087 eigenvalues EBANDS = -2597.66007285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04232370 eV energy without entropy = -446.02871283 energy(sigma->0) = -446.03778675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9837262E-01 (-0.3741460E-01) number of electron 325.9999880 magnetization augmentation part 9.2449667 magnetization Broyden mixing: rms(total) = 0.33223E-01 rms(broyden)= 0.26422E-01 rms(prec ) = 0.31839E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1321 2.4854 2.4854 1.1176 0.9699 0.9699 0.7007 0.7007 0.4689 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38819.85555144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12050081 PAW double counting = 34696.49857756 -34027.04724777 entropy T*S EENTRO = -0.07577195 eigenvalues EBANDS = -2598.70275274 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94395108 eV energy without entropy = -445.86817913 energy(sigma->0) = -445.91869377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.9463489E-02 (-0.2117507E-02) number of electron 325.9999880 magnetization augmentation part 9.2355572 magnetization Broyden mixing: rms(total) = 0.45124E-01 rms(broyden)= 0.44586E-01 rms(prec ) = 0.50934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1151 2.5740 2.5740 1.2202 0.8875 0.8875 0.7884 0.7884 0.6670 0.4732 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38820.03913268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16294820 PAW double counting = 34690.95920289 -34021.50057907 entropy T*S EENTRO = -0.07882837 eigenvalues EBANDS = -2598.57531998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95341457 eV energy without entropy = -445.87458620 energy(sigma->0) = -445.92713845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5051712E-03 (-0.4453653E-03) number of electron 325.9999880 magnetization augmentation part 9.2442105 magnetization Broyden mixing: rms(total) = 0.97839E-02 rms(broyden)= 0.96316E-02 rms(prec ) = 0.13464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.8713 2.3198 1.6797 0.9836 0.9836 0.8886 0.6906 0.6906 0.5971 0.4638 0.2906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38820.11367961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19087992 PAW double counting = 34659.23278048 -33989.76670048 entropy T*S EENTRO = -0.07823818 eigenvalues EBANDS = -2598.53725632 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95391974 eV energy without entropy = -445.87568156 energy(sigma->0) = -445.92784035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.2128335E-02 (-0.1808797E-03) number of electron 325.9999880 magnetization augmentation part 9.2361822 magnetization Broyden mixing: rms(total) = 0.20208E-01 rms(broyden)= 0.20164E-01 rms(prec ) = 0.23860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1565 3.0074 2.2374 2.2374 0.8418 0.8418 0.9231 0.9231 0.7663 0.7663 0.5723 0.4703 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38820.26074940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23373635 PAW double counting = 34654.49830199 -33985.03797130 entropy T*S EENTRO = -0.07871017 eigenvalues EBANDS = -2598.42894998 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95604808 eV energy without entropy = -445.87733790 energy(sigma->0) = -445.92981135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.2854172E-02 (-0.4694886E-03) number of electron 325.9999880 magnetization augmentation part 9.2498495 magnetization Broyden mixing: rms(total) = 0.36395E-01 rms(broyden)= 0.36185E-01 rms(prec ) = 0.42494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2054 3.3528 2.2584 2.2584 1.2041 0.9518 0.9518 0.9190 0.9190 0.7175 0.7175 0.6579 0.4713 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38820.10248774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23086596 PAW double counting = 34641.35361135 -33971.89693590 entropy T*S EENTRO = -0.07809207 eigenvalues EBANDS = -2598.58415830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95890225 eV energy without entropy = -445.88081018 energy(sigma->0) = -445.93287156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.2268149E-02 (-0.6467399E-03) number of electron 325.9999880 magnetization augmentation part 9.2325968 magnetization Broyden mixing: rms(total) = 0.34563E-01 rms(broyden)= 0.34251E-01 rms(prec ) = 0.39509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2280 3.2458 2.5170 2.5170 1.5934 0.9197 0.9197 0.9855 0.9855 0.7574 0.7574 0.6139 0.6139 0.4745 0.2908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38819.39478263 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22327032 PAW double counting = 34631.98415993 -33962.52593277 entropy T*S EENTRO = -0.07823750 eigenvalues EBANDS = -2599.28794220 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96117040 eV energy without entropy = -445.88293290 energy(sigma->0) = -445.93509123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1144278E-02 (-0.1016111E-03) number of electron 325.9999880 magnetization augmentation part 9.2411681 magnetization Broyden mixing: rms(total) = 0.84566E-02 rms(broyden)= 0.83741E-02 rms(prec ) = 0.94944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 3.7306 2.6617 2.1927 2.1927 0.9560 0.9560 1.0090 1.0090 0.7683 0.7683 0.2908 0.6891 0.6891 0.4732 0.5861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38819.16566843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21393264 PAW double counting = 34636.29443763 -33966.83473852 entropy T*S EENTRO = -0.07819908 eigenvalues EBANDS = -2599.51037336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96231468 eV energy without entropy = -445.88411560 energy(sigma->0) = -445.93624832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1068496E-02 (-0.4058496E-04) number of electron 325.9999880 magnetization augmentation part 9.2419349 magnetization Broyden mixing: rms(total) = 0.46443E-02 rms(broyden)= 0.46280E-02 rms(prec ) = 0.53940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 4.7756 2.7246 2.3731 1.7235 1.1427 1.1427 1.0271 1.0271 0.7923 0.7923 0.2908 0.7365 0.7365 0.4736 0.6994 0.5726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38819.08791473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21884561 PAW double counting = 34635.96044431 -33966.50025077 entropy T*S EENTRO = -0.07833155 eigenvalues EBANDS = -2599.59447049 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96338317 eV energy without entropy = -445.88505162 energy(sigma->0) = -445.93727266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5826768E-03 (-0.3493377E-04) number of electron 325.9999880 magnetization augmentation part 9.2431644 magnetization Broyden mixing: rms(total) = 0.90814E-02 rms(broyden)= 0.90247E-02 rms(prec ) = 0.10307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 5.0867 2.9755 2.3950 1.7885 1.1617 1.1617 0.9180 0.9180 0.8676 0.8676 0.2908 0.7835 0.7835 0.7032 0.7032 0.4737 0.5787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38819.15356717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22628505 PAW double counting = 34640.17548172 -33970.71808167 entropy T*S EENTRO = -0.07846971 eigenvalues EBANDS = -2599.53390852 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96396585 eV energy without entropy = -445.88549614 energy(sigma->0) = -445.93780928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.2131914E-03 (-0.6242882E-05) number of electron 325.9999880 magnetization augmentation part 9.2426450 magnetization Broyden mixing: rms(total) = 0.47171E-02 rms(broyden)= 0.47150E-02 rms(prec ) = 0.53315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 5.8383 2.8712 2.2958 1.7539 1.7539 1.0247 1.0247 0.9382 0.9382 0.8143 0.8143 0.8314 0.8314 0.2908 0.6766 0.6766 0.4737 0.5642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38819.03157520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22138267 PAW double counting = 34641.55004180 -33972.09152593 entropy T*S EENTRO = -0.07851363 eigenvalues EBANDS = -2599.65228320 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96417904 eV energy without entropy = -445.88566541 energy(sigma->0) = -445.93800783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1470629E-03 (-0.5219935E-05) number of electron 325.9999880 magnetization augmentation part 9.2424746 magnetization Broyden mixing: rms(total) = 0.19403E-02 rms(broyden)= 0.19289E-02 rms(prec ) = 0.22258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 6.1143 2.9995 2.2815 2.0886 1.5944 1.0020 1.0020 1.1583 0.9349 0.9349 0.8163 0.8163 0.2908 0.8490 0.7405 0.7405 0.7014 0.4737 0.5785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38818.97161782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21945716 PAW double counting = 34639.81623287 -33970.35750463 entropy T*S EENTRO = -0.07854477 eigenvalues EBANDS = -2599.71064337 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96432611 eV energy without entropy = -445.88578134 energy(sigma->0) = -445.93814452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.1524335E-03 (-0.1745053E-05) number of electron 325.9999880 magnetization augmentation part 9.2415907 magnetization Broyden mixing: rms(total) = 0.14511E-02 rms(broyden)= 0.14240E-02 rms(prec ) = 0.16802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 7.0816 3.1117 2.5468 2.5468 1.3823 1.3823 1.0269 1.0269 0.9706 0.9706 0.2908 0.8166 0.8166 0.8656 0.7846 0.7846 0.4737 0.7045 0.6889 0.5729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38818.96106169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22058667 PAW double counting = 34641.58552323 -33972.12730574 entropy T*S EENTRO = -0.07851954 eigenvalues EBANDS = -2599.72199592 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96447854 eV energy without entropy = -445.88595900 energy(sigma->0) = -445.93830536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.1058911E-03 (-0.8234885E-06) number of electron 325.9999880 magnetization augmentation part 9.2415558 magnetization Broyden mixing: rms(total) = 0.12089E-02 rms(broyden)= 0.12084E-02 rms(prec ) = 0.14098E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4361 7.1965 3.3480 2.5747 2.3683 1.5275 1.2123 1.2123 0.9861 0.9861 0.9509 0.9509 0.2908 0.8329 0.8329 0.8742 0.7911 0.7911 0.4737 0.6926 0.6926 0.5717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38818.94203431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22059354 PAW double counting = 34641.74866037 -33972.29033463 entropy T*S EENTRO = -0.07850504 eigenvalues EBANDS = -2599.74125881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96458443 eV energy without entropy = -445.88607939 energy(sigma->0) = -445.93841608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2551588E-04 (-0.2953446E-06) number of electron 325.9999880 magnetization augmentation part 9.2420161 magnetization Broyden mixing: rms(total) = 0.57907E-03 rms(broyden)= 0.56504E-03 rms(prec ) = 0.65224E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 7.4199 3.0137 3.0137 2.5258 1.8068 1.8068 1.0314 1.0314 1.1530 1.1530 0.9813 0.9813 0.8204 0.8204 0.2908 0.7920 0.7920 0.4737 0.7341 0.7113 0.7113 0.5730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38818.94475451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22075518 PAW double counting = 34641.84181232 -33972.38365156 entropy T*S EENTRO = -0.07849768 eigenvalues EBANDS = -2599.73856814 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96460995 eV energy without entropy = -445.88611226 energy(sigma->0) = -445.93844405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1064 total energy-change (2. order) :-0.3384972E-04 (-0.2460964E-06) number of electron 325.9999880 magnetization augmentation part 9.2419559 magnetization Broyden mixing: rms(total) = 0.30268E-03 rms(broyden)= 0.30261E-03 rms(prec ) = 0.34070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5021 7.6375 3.9010 2.8188 2.3734 2.0433 1.8232 1.0036 1.0036 1.1712 1.1712 0.2908 0.9581 0.9581 0.8253 0.8253 0.4737 0.8037 0.8037 0.8458 0.8458 0.6992 0.6992 0.5732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38818.93008316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22061483 PAW double counting = 34641.06938873 -33971.61131147 entropy T*S EENTRO = -0.07850694 eigenvalues EBANDS = -2599.75304023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96464380 eV energy without entropy = -445.88613686 energy(sigma->0) = -445.93847482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1179185E-04 (-0.1102870E-06) number of electron 325.9999880 magnetization augmentation part 9.2417881 magnetization Broyden mixing: rms(total) = 0.44719E-03 rms(broyden)= 0.44468E-03 rms(prec ) = 0.50439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 7.7011 4.0913 2.9176 2.4026 2.4026 1.4372 1.2023 1.2023 1.0058 1.0058 1.0007 1.0007 0.2908 0.8204 0.8204 0.9815 0.9815 0.7932 0.7932 0.4737 0.7234 0.7095 0.7095 0.5730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38818.92345980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22060684 PAW double counting = 34641.34586724 -33971.88785764 entropy T*S EENTRO = -0.07850974 eigenvalues EBANDS = -2599.75959694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96465559 eV energy without entropy = -445.88614584 energy(sigma->0) = -445.93848567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4193083E-05 (-0.5098058E-07) number of electron 325.9999880 magnetization augmentation part 9.2417881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24130.23642024 -Hartree energ DENC = -38818.92356345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.22078339 PAW double counting = 34641.44053668 -33971.98250460 entropy T*S EENTRO = -0.07851173 eigenvalues EBANDS = -2599.75969452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96465978 eV energy without entropy = -445.88614805 energy(sigma->0) = -445.93848920 -------------------------------------------------------------------------------------------------------- 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 -89.9373 2 -89.9403 3 -89.9302 4 -89.9196 5 -90.0687 6 -90.0810 7 -89.8129 8 -90.2806 9 -89.8020 10 -90.2728 11 -89.7543 12 -89.9012 13 -89.9398 14 -89.9291 15 -90.0249 16 -90.2421 17 -90.2042 18 -89.9167 19 -90.2659 20 -89.9829 21 -90.2809 22 -89.9348 23 -89.9462 24 -89.9357 25 -89.9120 26 -89.9855 27 -90.1463 28 -89.8106 29 -90.2831 30 -89.8350 31 -90.2753 32 -89.9030 33 -89.9454 34 -89.9135 35 -89.9893 36 -90.2143 37 -90.3196 38 -89.9169 39 -90.2657 40 -89.9784 41 -90.2779 42 -90.0026 43 -76.0518 44 -76.8410 45 -77.0520 46 -77.0527 47 -76.8082 48 -76.2892 49 -77.0537 50 -77.0611 51 -76.3787 52 -76.8324 53 -77.0453 54 -77.0523 55 -76.8434 56 -76.5563 57 -77.0554 58 -77.0503 59 -40.0368 60 -40.3636 61 -40.3917 62 -39.9358 63 -39.5256 64 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-.750E+01 0.205E-02 0.247E-02 0.115E-02 0.121E+02 -.826E+03 -.244E+02 -.129E+02 0.875E+03 0.278E+02 0.755E+00 -.484E+02 -.337E+01 0.199E-04 -.278E-02 -.164E-03 -.239E+03 -.699E+03 0.231E+03 0.272E+03 0.702E+03 -.246E+03 -.325E+02 -.308E+01 0.151E+02 -.564E-03 0.227E-02 0.358E-02 ----------------------------------------------------------------------------------------------- -.761E+02 0.716E+02 0.376E+02 0.000E+00 -.205E-11 0.853E-13 0.761E+02 -.716E+02 -.375E+02 -.350E-03 0.267E-01 0.288E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51057 7.79896 0.67829 0.002596 -0.001655 -0.003260 6.51540 9.75718 4.81557 -0.000913 -0.001865 0.006744 0.76272 7.79137 2.08694 0.003114 -0.002343 0.005561 0.76406 9.71476 3.44437 0.010383 0.003583 0.006646 6.59100 13.74631 4.76496 0.044602 -0.062401 -0.043248 0.79967 13.62381 3.30792 -0.043837 -0.008687 -0.056523 6.50105 11.62306 0.71865 0.005656 0.005369 -0.011707 6.48218 5.82435 4.79269 0.002536 0.003018 0.004636 0.76347 11.61762 2.08880 0.006253 0.003851 0.008359 0.73289 5.80462 3.39899 0.002651 0.000439 -0.000141 2.69478 16.69681 5.61203 -0.076664 0.050013 -0.176597 6.51437 7.80547 6.12507 0.002891 0.000818 -0.004278 6.51065 9.73964 10.17425 0.011670 0.000912 -0.011630 0.76555 7.84039 7.52777 0.004775 0.010453 0.002882 0.77145 9.83333 8.81033 0.004633 0.008216 -0.021374 6.53105 13.61517 10.30711 -0.000664 0.038274 0.012661 0.79239 13.76348 8.89312 0.010688 0.055019 -0.016403 6.52276 11.75852 6.07415 0.000229 0.023830 -0.008705 6.48269 5.80688 10.21494 0.003459 0.000036 0.002383 0.77621 11.82246 7.48299 0.009275 0.017114 0.000876 0.73693 5.83695 8.83198 0.006876 0.002891 -0.006317 2.67865 7.79990 0.67928 -0.000360 -0.006152 -0.005527 2.68214 9.75991 4.81063 0.005366 -0.017883 0.015533 4.59483 7.80339 2.08596 -0.000180 0.003581 0.007651 4.60190 9.72523 3.44949 -0.007740 0.007169 0.005846 2.70572 13.70456 4.70845 -0.021496 0.119542 0.134005 4.65836 13.71599 3.37024 0.052579 -0.002941 0.005414 2.70924 11.62064 0.74522 0.001323 -0.001434 -0.009863 2.64787 5.81805 4.79090 0.001103 0.012222 0.006529 4.61797 11.66918 2.15208 0.021469 0.020083 -0.002795 4.56579 5.81734 3.40150 -0.001401 -0.004015 0.000223 2.67533 7.80276 6.11925 0.003099 0.010215 -0.011517 2.68928 9.74574 10.18395 -0.002663 -0.006732 -0.003411 4.59315 7.81869 7.51644 -0.003885 0.003108 -0.001167 4.59820 9.79621 8.80369 -0.004801 0.018932 -0.014576 2.71089 13.60274 10.33244 0.007036 0.001463 0.008783 4.60453 13.71878 8.87370 -0.009155 0.009767 -0.000259 2.69346 11.76216 6.07138 0.002064 -0.070589 0.016282 2.65318 5.80665 10.21636 -0.000034 0.002248 0.004634 4.60724 11.77780 7.48720 -0.004446 0.011139 0.005282 4.56718 5.82457 8.82809 0.001505 0.002929 -0.002718 4.50680 16.78819 8.07520 0.070873 0.087379 0.064587 2.58733 14.99706 5.67750 -0.044711 -0.103041 -0.000729 0.86547 14.92913 2.25828 0.018646 0.005257 0.007540 2.56637 4.51239 5.85614 -0.005043 0.010118 -0.005530 0.64832 4.49441 2.33985 -0.005029 -0.000889 0.005514 2.78970 14.92609 0.50777 0.003201 -0.005259 -0.005480 0.83994 15.31172 8.45317 -0.020788 -0.340120 0.442796 2.56617 4.50248 0.44514 -0.005081 -0.000075 -0.006130 0.65118 4.55757 7.73622 -0.005773 0.002350 0.008137 6.70552 14.96429 5.84617 0.038242 0.042608 0.046691 4.72572 14.97760 2.27590 0.041377 -0.004379 -0.018247 6.39591 4.52141 5.86045 -0.004909 -0.005533 -0.005952 4.48315 4.50964 2.33917 -0.004907 -0.005118 0.005423 6.60005 14.94402 0.47945 0.021762 -0.011537 -0.026748 4.56054 15.12684 8.06512 -0.075066 -0.086567 0.010774 6.39783 4.50248 0.44331 -0.005271 -0.001651 -0.006097 4.48145 4.53812 7.74094 -0.004730 -0.000709 0.008468 0.09704 15.05209 1.61512 -0.015780 -0.006108 -0.006173 7.15545 4.43973 6.51313 0.007072 -0.001711 0.004417 1.40673 4.40401 1.68848 0.007271 -0.000044 -0.003813 2.02047 15.04783 1.15696 -0.015128 0.009231 0.013702 0.84722 15.84761 7.62196 0.110040 0.260229 -0.455064 7.15635 4.40877 1.09427 0.007229 -0.000768 0.003412 1.41394 4.45852 7.08938 0.007449 0.003136 -0.003284 7.28350 15.76121 5.76025 -0.036801 -0.005136 -0.003705 3.94556 15.08413 1.64502 -0.023775 0.022935 -0.023487 3.32516 4.42506 6.50847 0.006896 0.004989 0.001870 5.24152 4.41753 1.68788 0.007018 -0.001803 -0.005363 5.84310 15.06055 1.14488 -0.029131 0.007049 0.023610 3.32451 4.41295 1.09681 0.008245 -0.001097 0.004621 5.24234 4.44721 7.09075 0.009284 -0.001375 -0.004016 3.35766 19.07905 7.07931 -0.044918 -0.917764 -0.066880 3.39635 17.45505 7.00213 -0.090262 -0.174870 -0.092312 6.01186 17.23798 7.79689 -0.008788 0.079397 -0.028429 2.03697 17.29381 4.24697 0.011780 -0.009975 0.285908 4.18438 17.20267 9.58676 -0.021790 -0.029726 -0.015074 1.08125 16.76499 6.34779 0.003186 -0.043505 -0.019387 3.34634 20.03049 7.14718 -0.006289 1.167198 0.089865 4.23423 16.70042 4.90741 0.044810 -0.202651 -0.074350 ----------------------------------------------------------------------------------- total drift: 0.035646 -0.027370 0.077294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9646597805 eV energy without entropy= -445.8861480482 energy(sigma->0) = -445.93848920 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.918 0.173 1.797 6 0.714 0.919 0.153 1.786 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 0.596 0.888 0.454 1.937 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.902 0.153 1.774 17 0.708 0.905 0.184 1.797 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.690 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.928 0.061 1.712 24 0.725 0.924 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.706 0.927 0.183 1.817 27 0.714 0.906 0.153 1.774 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 0.148 1.770 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.707 36 0.718 0.905 0.154 1.778 37 0.707 0.903 0.176 1.785 38 0.727 0.920 0.055 1.702 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.630 0.953 0.482 2.065 43 1.243 2.953 0.006 4.202 44 1.247 2.939 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.240 2.961 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 4.196 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.967 0.005 4.210 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.137 0.006 0.000 0.143 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 67 0.136 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 0.139 0.008 0.001 0.147 74 1.010 2.075 0.006 3.091 75 1.475 3.749 0.006 5.229 76 1.473 3.748 0.005 5.226 77 1.474 3.749 0.006 5.228 78 1.471 3.741 0.003 5.215 79 1.471 3.755 0.007 5.233 80 1.476 3.730 0.004 5.210 -------------------------------------------------- tot 61.81 110.36 5.04 177.21 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 773.578 User time (sec): 771.615 System time (sec): 1.964 Elapsed time (sec): 773.649 Maximum memory used (kb): 1582932. Average memory used (kb): N/A Minor page faults: 177828 Major page faults: 0 Voluntary context switches: 8146