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 10:10:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.343 0.657 0.521- 76 1.63 43 1.68 78 1.69 74 1.74 80 1.83 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.950- 55 1.68 7 2.35 17 2.37 37 2.39 17 0.103 0.541 0.822- 48 1.64 16 2.37 20 2.37 36 2.39 18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 17 2.37 18 2.38 38 2.38 15 2.39 21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36 24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36 26 0.350 0.539 0.434- 43 1.66 6 2.35 27 2.36 38 2.37 27 0.607 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.39 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.39 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.953- 47 1.68 28 2.34 37 2.38 17 2.39 37 0.601 0.541 0.820- 56 1.64 36 2.38 40 2.39 16 2.39 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.597 0.662 0.743- 75 1.58 77 1.59 56 1.64 74 1.70 43 0.329 0.591 0.528- 26 1.66 11 1.68 44 0.113 0.590 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.590 0.047- 62 1.02 36 1.68 48 0.111 0.603 0.778- 63 1.00 17 1.64 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 0.870 0.592 0.538- 66 0.98 5 1.65 52 0.617 0.591 0.209- 67 1.01 27 1.68 53 0.834 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.68 56 0.595 0.597 0.742- 42 1.64 37 1.64 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.096 0.628 0.707- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.953 0.622 0.534- 51 0.98 67 0.515 0.595 0.150- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.02 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.443 0.752 0.647- 79 0.92 74 0.453 0.688 0.641- 42 1.70 11 1.74 75 0.792 0.680 0.721- 42 1.58 76 0.282 0.682 0.389- 11 1.63 77 0.542 0.680 0.878- 42 1.59 78 0.141 0.664 0.581- 11 1.69 79 0.436 0.788 0.662- 73 0.92 80 0.559 0.676 0.467- 11 1.83 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) 0.849362510 0.307898470 0.062491610 0.849998620 0.385344970 0.444293160 0.099283460 0.307610730 0.192383390 0.099542550 0.383576700 0.317639070 0.859866960 0.542623350 0.438285760 0.102945150 0.537612530 0.305407050 0.847086020 0.459129210 0.066583800 0.845737150 0.229978990 0.442183930 0.099274410 0.458628870 0.191984760 0.095481650 0.229198150 0.313725520 0.342759860 0.657162030 0.521265380 0.849982690 0.308238020 0.565067990 0.849351820 0.384626810 0.938940460 0.099607120 0.309479020 0.694618820 0.100590630 0.388082940 0.813076370 0.852380900 0.537511430 0.950332330 0.103319280 0.541195490 0.822280000 0.851318870 0.464413230 0.560381820 0.845723680 0.229214950 0.942490840 0.101029700 0.466320870 0.690549210 0.095891980 0.230394080 0.814984080 0.349426110 0.307931850 0.062643130 0.350139480 0.384673280 0.443437810 0.599469170 0.308136440 0.192374490 0.600500900 0.384192840 0.317830270 0.349870820 0.539353490 0.434157330 0.606523870 0.542196500 0.313469960 0.353861850 0.458884450 0.068780390 0.345341040 0.229607120 0.442053210 0.601860750 0.461483680 0.199844280 0.595609410 0.229671820 0.313959120 0.348894670 0.307799130 0.564860900 0.351306210 0.384763590 0.939543030 0.599332180 0.308649000 0.693411960 0.600222520 0.386768620 0.812015540 0.353445820 0.537076960 0.952911870 0.600686980 0.541211450 0.819711860 0.351332370 0.463098430 0.560939770 0.345888920 0.229247720 0.942654980 0.601323360 0.464921990 0.690651490 0.595705500 0.229970860 0.814719590 0.597111030 0.661546920 0.743213700 0.329040780 0.590869160 0.528226080 0.113095820 0.589661810 0.208871880 0.334641490 0.178046160 0.540395410 0.084381480 0.177448090 0.215953430 0.363395750 0.589578040 0.046671820 0.110651140 0.602959690 0.778225790 0.334670030 0.177733930 0.041056230 0.084859350 0.179829580 0.713961400 0.869843150 0.591842100 0.538210660 0.617342050 0.591143040 0.208560030 0.834401970 0.178549660 0.540860500 0.584823490 0.178012130 0.215899480 0.862026610 0.590188280 0.043686240 0.594705610 0.596892380 0.742466550 0.834688170 0.177712330 0.040903060 0.584561170 0.179162650 0.714360010 0.012968650 0.594262260 0.149124610 0.933570950 0.175281260 0.601059280 0.183362940 0.173911990 0.155819740 0.263058580 0.594076850 0.107005470 0.095693900 0.627683560 0.707051940 0.933650510 0.174105680 0.101057630 0.184337890 0.176018910 0.654156020 0.952531200 0.621550170 0.534097240 0.514943500 0.595432230 0.150326050 0.433622060 0.174716130 0.600694870 0.683803960 0.174395380 0.155774300 0.763220340 0.594180990 0.105524260 0.433689120 0.174228220 0.101180390 0.683885370 0.175660480 0.654316900 0.442803610 0.751895090 0.647125840 0.453078670 0.688004460 0.641348880 0.792412400 0.679833930 0.721417600 0.281868570 0.682010920 0.389257830 0.542190020 0.680429490 0.877635330 0.140639800 0.663845500 0.581310660 0.435778580 0.787672350 0.661555350 0.559416020 0.676182480 0.466952590 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) 0.84936251 0.30789847 0.06249161 0.84999862 0.38534497 0.44429316 0.09928346 0.30761073 0.19238339 0.09954255 0.38357670 0.31763907 0.85986696 0.54262335 0.43828576 0.10294515 0.53761253 0.30540705 0.84708602 0.45912921 0.06658380 0.84573715 0.22997899 0.44218393 0.09927441 0.45862887 0.19198476 0.09548165 0.22919815 0.31372552 0.34275986 0.65716203 0.52126538 0.84998269 0.30823802 0.56506799 0.84935182 0.38462681 0.93894046 0.09960712 0.30947902 0.69461882 0.10059063 0.38808294 0.81307637 0.85238090 0.53751143 0.95033233 0.10331928 0.54119549 0.82228000 0.85131887 0.46441323 0.56038182 0.84572368 0.22921495 0.94249084 0.10102970 0.46632087 0.69054921 0.09589198 0.23039408 0.81498408 0.34942611 0.30793185 0.06264313 0.35013948 0.38467328 0.44343781 0.59946917 0.30813644 0.19237449 0.60050090 0.38419284 0.31783027 0.34987082 0.53935349 0.43415733 0.60652387 0.54219650 0.31346996 0.35386185 0.45888445 0.06878039 0.34534104 0.22960712 0.44205321 0.60186075 0.46148368 0.19984428 0.59560941 0.22967182 0.31395912 0.34889467 0.30779913 0.56486090 0.35130621 0.38476359 0.93954303 0.59933218 0.30864900 0.69341196 0.60022252 0.38676862 0.81201554 0.35344582 0.53707696 0.95291187 0.60068698 0.54121145 0.81971186 0.35133237 0.46309843 0.56093977 0.34588892 0.22924772 0.94265498 0.60132336 0.46492199 0.69065149 0.59570550 0.22997086 0.81471959 0.59711103 0.66154692 0.74321370 0.32904078 0.59086916 0.52822608 0.11309582 0.58966181 0.20887188 0.33464149 0.17804616 0.54039541 0.08438148 0.17744809 0.21595343 0.36339575 0.58957804 0.04667182 0.11065114 0.60295969 0.77822579 0.33467003 0.17773393 0.04105623 0.08485935 0.17982958 0.71396140 0.86984315 0.59184210 0.53821066 0.61734205 0.59114304 0.20856003 0.83440197 0.17854966 0.54086050 0.58482349 0.17801213 0.21589948 0.86202661 0.59018828 0.04368624 0.59470561 0.59689238 0.74246655 0.83468817 0.17771233 0.04090306 0.58456117 0.17916265 0.71436001 0.01296865 0.59426226 0.14912461 0.93357095 0.17528126 0.60105928 0.18336294 0.17391199 0.15581974 0.26305858 0.59407685 0.10700547 0.09569390 0.62768356 0.70705194 0.93365051 0.17410568 0.10105763 0.18433789 0.17601891 0.65415602 0.95253120 0.62155017 0.53409724 0.51494350 0.59543223 0.15032605 0.43362206 0.17471613 0.60069487 0.68380396 0.17439538 0.15577430 0.76322034 0.59418099 0.10552426 0.43368912 0.17422822 0.10118039 0.68388537 0.17566048 0.65431690 0.44280361 0.75189509 0.64712584 0.45307867 0.68800446 0.64134888 0.79241240 0.67983393 0.72141760 0.28186857 0.68201092 0.38925783 0.54219002 0.68042949 0.87763533 0.14063980 0.66384550 0.58131066 0.43577858 0.78767235 0.66155535 0.55941602 0.67618248 0.46695259 position of ions in cartesian coordinates (Angst): 6.50874985 7.79789823 0.67723783 6.51362442 9.75932378 4.81492049 0.76081908 7.79061087 2.08490882 0.76280451 9.71454022 3.44233719 6.58924650 13.74258749 4.74981674 0.78887898 13.61568246 3.30977561 6.49130488 11.62799820 0.72158595 6.48096835 5.82449390 4.79206222 0.76074973 11.61532649 2.08058876 0.73168543 5.80471819 3.39992503 2.62660308 16.64341700 5.64908845 6.51350235 7.80649774 6.12378873 6.50866793 9.74113552 10.17554189 0.76329932 7.83792756 7.52776475 0.77083606 9.82866616 8.81152002 6.53188007 13.61312198 10.29899855 0.79174597 13.70642522 8.91126215 6.52374163 11.76182235 6.07300348 6.48086513 5.80514367 10.21401828 0.77420069 11.81013562 7.48366133 0.73482983 5.83500655 8.83219437 2.67768722 7.79874362 0.67887989 2.68315385 9.74231242 4.80565084 4.59379220 7.80392511 2.08481237 4.60169845 9.73014470 3.44440927 2.68109508 13.65977436 4.70507587 4.64785307 13.73177700 3.39715546 2.71167874 11.62179936 0.74539097 2.64638292 5.81507584 4.79064557 4.61211911 11.68762798 2.16576442 4.56421447 5.81671445 3.40245661 2.67361475 7.79538233 6.12154444 2.69209462 9.74459963 10.18207210 4.59274243 7.81690630 7.51468570 4.59956519 9.79537942 8.80002353 2.70849066 13.60211850 10.32695369 4.60312440 13.70682942 8.88343055 2.69229508 11.72852346 6.07905013 2.65058138 5.80597361 10.21579711 4.60800104 11.77470730 7.48476977 4.56495082 5.82428799 8.82932802 4.57572153 16.75446961 8.05440010 2.52147240 14.96447052 5.72452337 0.86666458 14.93389293 2.26359887 2.56439120 4.50923266 5.85640556 0.64662372 4.49408582 2.34034347 2.78473797 14.93177136 0.50579465 0.84793075 15.27067770 8.43383522 2.56460991 4.50132506 0.44493704 0.65028568 4.55439991 7.73738532 6.66569504 14.98911139 5.83272886 4.73075386 14.97140686 2.26021927 6.39410574 4.52198440 5.86144586 4.48156089 4.50837081 2.33975880 6.60579612 14.94722642 0.47343914 4.55728856 15.11701579 8.04630304 6.39629892 4.50077801 0.44327710 4.47955070 4.53750911 7.74170516 0.09938006 15.05040485 1.61610217 7.15404755 4.43920825 6.51383569 1.40512855 4.40452984 1.68865904 2.01584420 15.04570912 1.15964610 0.73331193 15.89683938 7.66250571 7.15465722 4.40943527 1.09518781 1.41259968 4.45789012 7.08925887 7.29934184 15.74150392 5.78815066 3.94606353 15.08003574 1.62912249 3.32288921 4.42489565 6.50988649 5.24005813 4.41677227 1.68816659 5.84863379 15.04834659 1.14359384 3.32340310 4.41253875 1.09651819 5.24068198 4.44881245 7.09100237 3.39324834 19.04264543 7.01307098 3.47198716 17.42453855 6.95046456 6.07233546 17.21761008 7.81819010 2.15998704 17.27274496 4.21848831 4.15485634 17.23269335 9.51116226 1.07773685 16.81268390 6.29981476 3.33941484 19.94874747 7.16944733 4.28686090 17.12513272 5.06048663 -------------------------------------------------------------------------------------------------------- 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 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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 2365 Maximum index for augmentation-charges 4210 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2104320E+04 (-0.1160377E+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 = 23961.38550624 -Hartree energ DENC = -38136.51996409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28571499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00143809 eigenvalues EBANDS = -530.92000529 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2104.32004282 eV energy without entropy = 2104.31860473 energy(sigma->0) = 2104.31956346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2243121E+04 (-0.2153763E+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 = 23961.38550624 -Hartree energ DENC = -38136.51996409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28571499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00683799 eigenvalues EBANDS = -2774.04644707 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.80099906 eV energy without entropy = -138.80783705 energy(sigma->0) = -138.80327839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3267078E+03 (-0.3232322E+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 = 23961.38550624 -Hartree energ DENC = -38136.51996409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28571499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01969729 eigenvalues EBANDS = -3100.72775366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.50884092 eV energy without entropy = -465.48914364 energy(sigma->0) = -465.50227516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1252129E+02 (-0.1247242E+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 = 23961.38550624 -Hartree energ DENC = -38136.51996409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28571499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01909578 eigenvalues EBANDS = -3113.24964463 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.03013038 eV energy without entropy = -478.01103460 energy(sigma->0) = -478.02376512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4950661E+00 (-0.4948062E+00) number of electron 325.9999907 magnetization augmentation part 12.2309333 magnetization Broyden mixing: rms(total) = 0.42719E+01 rms(broyden)= 0.42685E+01 rms(prec ) = 0.44619E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38136.51996409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.28571499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01915077 eigenvalues EBANDS = -3113.74465571 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.52519646 eV energy without entropy = -478.50604569 energy(sigma->0) = -478.51881287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3084550E+02 (-0.1448851E+02) number of electron 325.9999914 magnetization augmentation part 9.4116266 magnetization Broyden mixing: rms(total) = 0.27037E+01 rms(broyden)= 0.27015E+01 rms(prec ) = 0.27585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9026 0.9026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38542.84059683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.65017524 PAW double counting = 19878.29952957 -19209.39657489 entropy T*S EENTRO = 0.01972430 eigenvalues EBANDS = -2696.67933926 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.67970142 eV energy without entropy = -447.69942572 energy(sigma->0) = -447.68627618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.8624805E+00 (-0.2527341E+01) number of electron 325.9999906 magnetization augmentation part 9.1442919 magnetization Broyden mixing: rms(total) = 0.13448E+01 rms(broyden)= 0.13426E+01 rms(prec ) = 0.14140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.2048 0.7988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38589.84653314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.49607344 PAW double counting = 26814.72323676 -26145.74285186 entropy T*S EENTRO = -0.00595270 eigenvalues EBANDS = -2652.70857383 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.81722089 eV energy without entropy = -446.81126819 energy(sigma->0) = -446.81523666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2536 total energy-change (2. order) :-0.5043984E+00 (-0.7672796E+00) number of electron 325.9999915 magnetization augmentation part 8.9826610 magnetization Broyden mixing: rms(total) = 0.98932E+00 rms(broyden)= 0.98613E+00 rms(prec ) = 0.10617E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0217 1.2825 1.2825 0.5002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38600.16912641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.26665930 PAW double counting = 30799.17438992 -30129.95885060 entropy T*S EENTRO = 0.01784604 eigenvalues EBANDS = -2645.91991801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.32161932 eV energy without entropy = -447.33946536 energy(sigma->0) = -447.32756800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.1995737E+01 (-0.2334903E+00) number of electron 325.9999916 magnetization augmentation part 9.1536519 magnetization Broyden mixing: rms(total) = 0.45647E+00 rms(broyden)= 0.45635E+00 rms(prec ) = 0.48761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1879 2.1055 1.0497 1.0497 0.5466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38613.07824387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.45942651 PAW double counting = 32811.49158842 -32142.01126564 entropy T*S EENTRO = -0.02807203 eigenvalues EBANDS = -2632.42669604 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.32588220 eV energy without entropy = -445.29781018 energy(sigma->0) = -445.31652486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.7457075E+00 (-0.8880696E+00) number of electron 325.9999905 magnetization augmentation part 9.4934619 magnetization Broyden mixing: rms(total) = 0.72897E+00 rms(broyden)= 0.72450E+00 rms(prec ) = 0.81963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0732 2.3169 0.9939 0.9939 0.5306 0.5306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38641.57606917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.73892866 PAW double counting = 34404.46324313 -33734.88874673 entropy T*S EENTRO = -0.00760897 eigenvalues EBANDS = -2607.06871702 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07158966 eV energy without entropy = -446.06398068 energy(sigma->0) = -446.06905333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.8324546E+00 (-0.7886960E-01) number of electron 325.9999911 magnetization augmentation part 9.2022354 magnetization Broyden mixing: rms(total) = 0.18328E+00 rms(broyden)= 0.17534E+00 rms(prec ) = 0.19557E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 2.3090 1.0743 1.0743 0.6510 0.5204 0.5204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38649.89483330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.64326473 PAW double counting = 34947.25690174 -34277.88130906 entropy T*S EENTRO = -0.04222804 eigenvalues EBANDS = -2598.58831154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23913502 eV energy without entropy = -445.19690698 energy(sigma->0) = -445.22505901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1694888E+00 (-0.1733116E+00) number of electron 325.9999907 magnetization augmentation part 9.3765499 magnetization Broyden mixing: rms(total) = 0.49329E+00 rms(broyden)= 0.49116E+00 rms(prec ) = 0.56326E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0433 2.2834 1.4442 0.8813 0.8813 0.9305 0.5232 0.3595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38651.57159310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65686098 PAW double counting = 34853.15079903 -34183.73312856 entropy T*S EENTRO = -0.02693968 eigenvalues EBANDS = -2597.15200298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40862385 eV energy without entropy = -445.38168417 energy(sigma->0) = -445.39964396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2504 total energy-change (2. order) : 0.1168819E+00 (-0.2382633E+00) number of electron 325.9999914 magnetization augmentation part 9.1419472 magnetization Broyden mixing: rms(total) = 0.24686E+00 rms(broyden)= 0.24011E+00 rms(prec ) = 0.27328E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 2.2984 1.8598 0.9145 0.9145 0.7090 0.7090 0.5831 0.2986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38652.24341451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87881869 PAW double counting = 34818.41993788 -34149.00342364 entropy T*S EENTRO = -0.02622070 eigenvalues EBANDS = -2596.58482015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.29174200 eV energy without entropy = -445.26552130 energy(sigma->0) = -445.28300176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.4104406E-02 (-0.4623267E-02) number of electron 325.9999913 magnetization augmentation part 9.1587310 magnetization Broyden mixing: rms(total) = 0.17464E+00 rms(broyden)= 0.17459E+00 rms(prec ) = 0.19807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0986 2.4849 2.4849 0.9555 0.9555 0.7720 0.7720 0.5752 0.5752 0.3118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38653.81695563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95243620 PAW double counting = 34776.45500097 -34107.00633413 entropy T*S EENTRO = -0.03757308 eigenvalues EBANDS = -2595.10159236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28763759 eV energy without entropy = -445.25006451 energy(sigma->0) = -445.27511323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.1417618E-01 (-0.1374675E-01) number of electron 325.9999911 magnetization augmentation part 9.2405172 magnetization Broyden mixing: rms(total) = 0.87525E-01 rms(broyden)= 0.84824E-01 rms(prec ) = 0.99222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 2.6631 2.4649 0.6920 0.6920 0.8962 0.8962 0.8234 0.8234 0.5627 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.92218262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98480059 PAW double counting = 34641.00121249 -33971.49956665 entropy T*S EENTRO = -0.06462392 eigenvalues EBANDS = -2594.04048174 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27346141 eV energy without entropy = -445.20883749 energy(sigma->0) = -445.25192010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.9294805E-03 (-0.2346053E-02) number of electron 325.9999911 magnetization augmentation part 9.2270817 magnetization Broyden mixing: rms(total) = 0.29968E-01 rms(broyden)= 0.29928E-01 rms(prec ) = 0.34487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0557 2.6381 2.5469 0.9613 0.9613 0.9666 0.6965 0.6965 0.6458 0.6458 0.5373 0.3161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38655.09128693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01018223 PAW double counting = 34619.37361417 -33949.86949805 entropy T*S EENTRO = -0.06389261 eigenvalues EBANDS = -2593.90089013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27439089 eV energy without entropy = -445.21049828 energy(sigma->0) = -445.25309335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1281543E-02 (-0.2232935E-03) number of electron 325.9999911 magnetization augmentation part 9.2299456 magnetization Broyden mixing: rms(total) = 0.32216E-01 rms(broyden)= 0.32213E-01 rms(prec ) = 0.37673E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 2.8056 2.3991 1.1686 1.0301 1.0301 0.7378 0.7378 0.6044 0.6044 0.6325 0.5821 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38655.07741651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01075237 PAW double counting = 34598.80609015 -33929.30666317 entropy T*S EENTRO = -0.06439806 eigenvalues EBANDS = -2593.91141765 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27567243 eV energy without entropy = -445.21127437 energy(sigma->0) = -445.25420641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.1250823E-02 (-0.4748589E-03) number of electron 325.9999912 magnetization augmentation part 9.2109298 magnetization Broyden mixing: rms(total) = 0.27092E-01 rms(broyden)= 0.26565E-01 rms(prec ) = 0.30638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1216 2.9463 2.2410 2.2410 0.9768 0.9768 0.7281 0.7281 0.7908 0.7908 0.6555 0.6555 0.5343 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38655.17398489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03525775 PAW double counting = 34596.97552531 -33927.48517025 entropy T*S EENTRO = -0.05840062 eigenvalues EBANDS = -2593.83753101 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27692326 eV energy without entropy = -445.21852263 energy(sigma->0) = -445.25745638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2418688E-02 (-0.9252208E-04) number of electron 325.9999912 magnetization augmentation part 9.2132812 magnetization Broyden mixing: rms(total) = 0.17031E-01 rms(broyden)= 0.17030E-01 rms(prec ) = 0.19539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1608 3.1278 2.4957 2.4957 0.9679 0.9679 0.7397 0.7397 0.9092 0.9092 0.6495 0.6495 0.7410 0.5426 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38655.27109151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04582169 PAW double counting = 34585.55698825 -33916.06746811 entropy T*S EENTRO = -0.05931061 eigenvalues EBANDS = -2593.75166210 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.27934195 eV energy without entropy = -445.22003133 energy(sigma->0) = -445.25957174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1765249E-02 (-0.9123214E-04) number of electron 325.9999911 magnetization augmentation part 9.2207945 magnetization Broyden mixing: rms(total) = 0.62842E-02 rms(broyden)= 0.59945E-02 rms(prec ) = 0.72952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1650 3.3482 2.4721 2.4721 0.7388 0.7388 1.0566 1.0566 0.9457 0.9457 0.8562 0.3163 0.6483 0.6483 0.6924 0.5398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38655.12924535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03866726 PAW double counting = 34575.22513701 -33905.73172174 entropy T*S EENTRO = -0.06160792 eigenvalues EBANDS = -2593.88971689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28110719 eV energy without entropy = -445.21949928 energy(sigma->0) = -445.26057122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1205242E-02 (-0.2201314E-04) number of electron 325.9999911 magnetization augmentation part 9.2199684 magnetization Broyden mixing: rms(total) = 0.22848E-02 rms(broyden)= 0.22795E-02 rms(prec ) = 0.27822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2677 4.2698 2.5473 2.2433 2.2433 0.7405 0.7405 0.9419 0.9419 0.9782 0.9782 0.3163 0.8341 0.6406 0.6406 0.6829 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38655.03511773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03823865 PAW double counting = 34576.40977349 -33906.91389131 entropy T*S EENTRO = -0.06101376 eigenvalues EBANDS = -2593.98768221 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28231244 eV energy without entropy = -445.22129867 energy(sigma->0) = -445.26197451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.9642250E-03 (-0.1490834E-04) number of electron 325.9999911 magnetization augmentation part 9.2190769 magnetization Broyden mixing: rms(total) = 0.24020E-02 rms(broyden)= 0.23854E-02 rms(prec ) = 0.27254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 4.9263 2.8543 2.2398 2.2398 1.0409 1.0409 0.9827 0.9827 0.7400 0.7400 0.3163 0.8438 0.8438 0.6457 0.6457 0.6952 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.89884823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03763774 PAW double counting = 34579.43014964 -33909.93379915 entropy T*S EENTRO = -0.06070927 eigenvalues EBANDS = -2594.12508784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28327666 eV energy without entropy = -445.22256739 energy(sigma->0) = -445.26304024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.2470812E-03 (-0.5008345E-05) number of electron 325.9999911 magnetization augmentation part 9.2195357 magnetization Broyden mixing: rms(total) = 0.10121E-02 rms(broyden)= 0.10037E-02 rms(prec ) = 0.11284E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3723 5.8906 2.7092 2.4601 2.4601 1.2588 1.2588 0.7405 0.7405 0.9928 0.9928 0.3163 0.8252 0.8252 0.6383 0.6383 0.5421 0.7060 0.7060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.84317786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03707444 PAW double counting = 34582.85574045 -33913.36014250 entropy T*S EENTRO = -0.06093950 eigenvalues EBANDS = -2594.17945923 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28352374 eV energy without entropy = -445.22258425 energy(sigma->0) = -445.26321058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1601467E-03 (-0.2842388E-05) number of electron 325.9999911 magnetization augmentation part 9.2189867 magnetization Broyden mixing: rms(total) = 0.16220E-02 rms(broyden)= 0.16182E-02 rms(prec ) = 0.18405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 6.4114 2.9031 2.3233 2.2432 1.3854 0.7404 0.7404 0.9755 0.9755 1.0382 0.8406 0.8406 0.3163 0.8931 0.6434 0.6434 0.5425 0.7008 0.7008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.80152872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03804190 PAW double counting = 34584.43558150 -33914.93974900 entropy T*S EENTRO = -0.06079913 eigenvalues EBANDS = -2594.22261088 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28368389 eV energy without entropy = -445.22288476 energy(sigma->0) = -445.26341751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.4043478E-04 (-0.7631601E-06) number of electron 325.9999911 magnetization augmentation part 9.2195952 magnetization Broyden mixing: rms(total) = 0.77142E-03 rms(broyden)= 0.75206E-03 rms(prec ) = 0.86558E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4141 6.9818 2.8137 2.3702 2.0451 2.0451 1.1986 1.1986 0.7401 0.7401 0.9410 0.9410 0.9760 0.9151 0.9151 0.3163 0.6399 0.6399 0.5419 0.6607 0.6607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.78784865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03797277 PAW double counting = 34585.09302397 -33915.59752373 entropy T*S EENTRO = -0.06099930 eigenvalues EBANDS = -2594.23572983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28372432 eV energy without entropy = -445.22272503 energy(sigma->0) = -445.26339122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1096 total energy-change (2. order) :-0.5774715E-04 (-0.9628613E-06) number of electron 325.9999911 magnetization augmentation part 9.2196701 magnetization Broyden mixing: rms(total) = 0.86919E-03 rms(broyden)= 0.86695E-03 rms(prec ) = 0.98805E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 7.3051 2.9771 2.4940 2.3745 1.7886 1.3737 1.0326 1.0326 0.7400 0.7400 0.9568 0.9568 0.9796 0.8790 0.8790 0.3163 0.6398 0.6398 0.5421 0.6841 0.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.75250177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03769873 PAW double counting = 34584.65370916 -33915.15869947 entropy T*S EENTRO = -0.06103461 eigenvalues EBANDS = -2594.27033455 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28378207 eV energy without entropy = -445.22274746 energy(sigma->0) = -445.26343720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.4006456E-04 (-0.5380098E-06) number of electron 325.9999911 magnetization augmentation part 9.2190999 magnetization Broyden mixing: rms(total) = 0.10575E-02 rms(broyden)= 0.10461E-02 rms(prec ) = 0.12061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 7.4655 3.0938 2.4070 2.4070 2.1882 1.0648 1.0648 1.3767 0.7400 0.7400 1.0962 0.9655 0.9655 0.3163 0.8706 0.8706 0.8953 0.6395 0.6395 0.5421 0.6828 0.6828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.71190757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03714926 PAW double counting = 34585.17674510 -33915.68158969 entropy T*S EENTRO = -0.06084675 eigenvalues EBANDS = -2594.31075293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28382214 eV energy without entropy = -445.22297539 energy(sigma->0) = -445.26353989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1639676E-04 (-0.3494824E-06) number of electron 325.9999911 magnetization augmentation part 9.2194202 magnetization Broyden mixing: rms(total) = 0.20964E-03 rms(broyden)= 0.19869E-03 rms(prec ) = 0.21851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 7.6110 3.3248 2.4992 2.4992 2.3900 1.0455 1.0455 1.1671 1.1671 0.7400 0.7400 1.0415 1.0415 0.9209 0.9209 0.9109 0.9109 0.3163 0.6399 0.6399 0.5421 0.6806 0.6806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.69050533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03662819 PAW double counting = 34584.71813948 -33915.22277233 entropy T*S EENTRO = -0.06095894 eigenvalues EBANDS = -2594.33175005 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28383853 eV energy without entropy = -445.22287960 energy(sigma->0) = -445.26351889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.1222372E-04 (-0.1086227E-06) number of electron 325.9999911 magnetization augmentation part 9.2195891 magnetization Broyden mixing: rms(total) = 0.49451E-03 rms(broyden)= 0.49142E-03 rms(prec ) = 0.55918E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 7.7379 3.4171 2.4896 2.4896 2.4419 1.4212 1.0390 1.0390 1.2798 1.2798 0.7400 0.7400 0.9406 0.9406 0.3163 1.0127 0.9071 0.9071 0.6397 0.6397 0.5421 0.8466 0.6859 0.6859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.67321944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03645772 PAW double counting = 34584.52122013 -33915.02600871 entropy T*S EENTRO = -0.06101115 eigenvalues EBANDS = -2594.34866975 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28385076 eV energy without entropy = -445.22283960 energy(sigma->0) = -445.26351371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6536760E-05 (-0.7219554E-07) number of electron 325.9999911 magnetization augmentation part 9.2195891 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23961.38550624 -Hartree energ DENC = -38654.66013414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03654996 PAW double counting = 34584.41817332 -33914.92307872 entropy T*S EENTRO = -0.06094422 eigenvalues EBANDS = -2594.36180394 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28385729 eV energy without entropy = -445.22291307 energy(sigma->0) = -445.26354255 -------------------------------------------------------------------------------------------------------- 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 -89.8199 2 -89.8330 3 -89.8149 4 -89.8144 5 -89.9254 6 -89.9044 7 -89.6800 8 -90.1673 9 -89.6795 10 -90.1594 11 -90.2441 12 -89.7888 13 -89.8316 14 -89.8176 15 -89.9125 16 -90.0559 17 -90.0751 18 -89.8096 19 -90.1520 20 -89.8580 21 -90.1667 22 -89.8196 23 -89.8417 24 -89.8214 25 -89.8020 26 -89.9649 27 -90.0038 28 -89.6817 29 -90.1688 30 -89.7147 31 -90.1646 32 -89.7897 33 -89.8388 34 -89.8009 35 -89.8763 36 -90.0449 37 -90.2178 38 -89.8313 39 -90.1525 40 -89.8697 41 -90.1643 42 -90.2880 43 -76.3150 44 -76.7056 45 -76.9451 46 -76.9460 47 -76.6777 48 -76.1611 49 -76.9480 50 -76.9534 51 -76.2977 52 -76.7329 53 -76.9407 54 -76.9477 55 -76.7032 56 -76.6358 57 -76.9493 58 -76.9429 59 -39.8975 60 -40.2576 61 -40.2846 62 -39.7840 63 -39.6489 64 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-.960E+01 0.213E-02 0.139E-02 0.156E-03 0.217E+02 -.852E+03 -.411E+02 -.250E+02 0.905E+03 0.503E+02 0.314E+01 -.507E+02 -.874E+01 0.119E-03 -.276E-02 -.429E-03 -.240E+03 -.743E+03 0.254E+03 0.264E+03 0.754E+03 -.265E+03 -.239E+02 -.114E+02 0.114E+02 -.160E-02 0.806E-03 0.437E-02 ----------------------------------------------------------------------------------------------- -.956E+02 0.664E+02 0.458E+02 -.114E-12 -.568E-12 -.114E-12 0.957E+02 -.664E+02 -.457E+02 0.882E-03 0.249E-01 -.736E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50875 7.79790 0.67724 0.003480 0.001424 -0.002666 6.51362 9.75932 4.81492 0.005164 -0.010828 0.014003 0.76082 7.79061 2.08491 0.003805 0.000127 0.009120 0.76280 9.71454 3.44234 -0.004951 0.008222 -0.015151 6.58925 13.74259 4.74982 0.027020 0.202962 0.169680 0.78888 13.61568 3.30978 -0.010217 0.061628 -0.072084 6.49130 11.62800 0.72159 -0.008506 0.000418 0.004862 6.48097 5.82449 4.79206 0.002226 0.000184 0.007136 0.76075 11.61533 2.08059 0.000415 0.009128 0.010392 0.73169 5.80472 3.39993 0.000061 -0.000741 -0.009103 2.62660 16.64342 5.64909 0.560778 1.015223 -0.705202 6.51350 7.80650 6.12379 0.001473 -0.005476 -0.004944 6.50867 9.74114 10.17554 0.001426 0.007584 0.015204 0.76330 7.83793 7.52776 0.002840 0.000254 0.005529 0.77084 9.82867 8.81152 -0.001827 -0.015425 -0.008830 6.53188 13.61312 10.29900 -0.068828 0.015448 0.049282 0.79175 13.70643 8.91126 0.008903 0.967062 -0.252202 6.52374 11.76182 6.07300 -0.010604 0.002868 -0.013851 6.48087 5.80514 10.21402 0.001009 -0.000215 0.008370 0.77420 11.81014 7.48366 -0.009883 -0.125273 -0.063915 0.73483 5.83501 8.83219 0.002601 0.004418 -0.008344 2.67769 7.79874 0.67888 0.002256 -0.000669 -0.003750 2.68315 9.74231 4.80565 -0.007934 0.001555 0.001962 4.59379 7.80393 2.08481 0.001426 0.002465 0.009015 4.60170 9.73014 3.44441 0.004316 0.000859 0.001014 2.68110 13.65977 4.70508 0.023933 0.519784 0.246985 4.64785 13.73178 3.39716 0.036290 -0.038834 -0.175691 2.71168 11.62180 0.74539 0.007405 0.015934 0.002623 2.64638 5.81508 4.79065 0.002199 0.001515 0.006250 4.61212 11.68763 2.16576 0.012608 -0.053503 -0.028916 4.56421 5.81671 3.40246 0.002341 0.001861 -0.006082 2.67361 7.79538 6.12154 0.001811 0.004853 -0.007339 2.69209 9.74460 10.18207 -0.001159 0.007779 0.020857 4.59274 7.81691 7.51469 0.001196 0.001900 0.008665 4.59957 9.79538 8.80002 -0.000794 -0.001244 -0.001151 2.70849 13.60212 10.32695 0.030452 0.046275 0.030301 4.60312 13.70683 8.88343 0.010041 0.066007 -0.002349 2.69230 11.72852 6.07905 0.009578 0.035374 0.020249 2.65058 5.80597 10.21580 0.001118 -0.002815 0.009499 4.60800 11.77471 7.48477 0.009909 0.008865 0.014410 4.56495 5.82429 8.82933 0.002706 0.000500 -0.009765 4.57572 16.75447 8.05440 -0.243242 0.083367 -0.061687 2.52147 14.96447 5.72452 0.707618 0.145077 -0.674539 0.86666 14.93389 2.26360 -0.002052 -0.082955 0.047251 2.56439 4.50923 5.85641 0.002034 -0.000184 -0.002533 0.64662 4.49409 2.34034 -0.000323 -0.004774 -0.000179 2.78474 14.93177 0.50579 -0.012374 -0.069060 -0.045657 0.84793 15.27068 8.43384 -0.009926 -0.186894 0.054379 2.56461 4.50133 0.44494 -0.000671 -0.003742 -0.001761 0.65029 4.55440 7.73739 -0.002868 -0.002664 -0.001242 6.66570 14.98911 5.83273 -0.018792 -0.184922 -0.123209 4.73075 14.97141 2.26022 -0.083909 -0.033711 0.187741 6.39411 4.52198 5.86145 0.001099 -0.004528 -0.003665 4.48156 4.50837 2.33976 0.001655 -0.002575 0.001686 6.60580 14.94723 0.47344 0.017680 -0.059618 -0.068783 4.55729 15.11702 8.04630 0.062874 -0.402217 0.120106 6.39630 4.50078 0.44328 -0.000178 -0.003455 -0.000268 4.47955 4.53751 7.74171 -0.000188 -0.004550 0.000363 0.09938 15.05040 1.61610 0.009388 -0.011657 0.025260 7.15405 4.43921 6.51384 0.001304 0.003096 -0.000583 1.40513 4.40453 1.68866 0.001921 0.001255 -0.000015 2.01584 15.04571 1.15965 0.012745 -0.005573 -0.018130 0.73331 15.89684 7.66251 0.151070 -0.603524 0.293008 7.15466 4.40944 1.09519 0.002186 -0.000141 -0.001025 1.41260 4.45789 7.08926 0.002507 0.000912 -0.000097 7.29934 15.74150 5.78815 -0.076394 -0.051848 -0.151540 3.94606 15.08004 1.62912 0.021131 -0.025499 0.050571 3.32289 4.42490 6.50989 0.002829 0.002821 -0.002251 5.24006 4.41677 1.68817 0.000932 0.001767 -0.000389 5.84863 15.04835 1.14359 -0.010072 0.003792 -0.001769 3.32340 4.41254 1.09652 0.000545 0.002497 0.000691 5.24068 4.44881 7.09100 0.001886 -0.000912 0.000108 3.39325 19.04265 7.01307 0.106490 -2.378057 -0.357475 3.47199 17.42454 6.95046 -0.373179 -0.430280 0.185390 6.07234 17.21761 7.81819 0.232739 0.112459 -0.080500 2.15999 17.27274 4.21849 -0.451834 -0.489075 0.280790 4.15486 17.23269 9.51116 -0.009073 0.035190 0.277724 1.07774 16.81268 6.29981 -0.455236 0.147058 0.260316 3.33941 19.94875 7.16945 -0.163700 2.890241 0.439746 4.28686 17.12513 5.06049 -0.082703 -1.144573 0.098098 ----------------------------------------------------------------------------------- total drift: 0.072460 0.016258 0.079959 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.2838572927 eV energy without entropy= -445.2229130689 energy(sigma->0) = -445.26354255 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.929 0.061 1.714 3 0.724 0.925 0.057 1.707 4 0.723 0.933 0.062 1.719 5 0.703 0.919 0.166 1.788 6 0.710 0.928 0.151 1.789 7 0.726 0.939 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.598 0.885 0.448 1.930 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.703 15 0.723 0.917 0.059 1.700 16 0.716 0.910 0.152 1.778 17 0.706 0.900 0.175 1.781 18 0.727 0.918 0.056 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.917 0.055 1.698 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.930 0.062 1.715 24 0.724 0.924 0.057 1.705 25 0.723 0.934 0.063 1.719 26 0.705 0.917 0.163 1.785 27 0.711 0.911 0.149 1.770 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.728 0.927 0.057 1.713 31 0.706 0.915 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.715 0.911 0.152 1.779 37 0.706 0.902 0.168 1.776 38 0.726 0.923 0.056 1.705 39 0.706 0.917 0.149 1.773 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.631 0.968 0.499 2.098 43 1.243 2.940 0.006 4.189 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.234 2.954 0.007 4.195 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.943 0.009 4.195 52 1.246 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.934 0.009 4.191 56 1.237 2.972 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.135 0.006 0.000 0.141 63 0.134 0.006 0.000 0.140 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.149 0.009 0.001 0.159 74 1.025 2.042 0.007 3.074 75 1.474 3.754 0.006 5.234 76 1.474 3.745 0.005 5.225 77 1.475 3.750 0.006 5.231 78 1.470 3.757 0.004 5.231 79 1.470 3.774 0.008 5.252 80 1.487 3.668 0.003 5.158 -------------------------------------------------- tot 61.82 110.31 5.00 177.13 total amount of memory used by VASP MPI-rank0 810231. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9216. 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): 837.725 User time (sec): 835.838 System time (sec): 1.888 Elapsed time (sec): 837.783 Maximum memory used (kb): 1579048. Average memory used (kb): N/A Minor page faults: 184697 Major page faults: 0 Voluntary context switches: 9151