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 12:19:29 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 0.062- 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 0.100 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 3 2.35 2 2.35 23 2.35 5 0.861 0.543 0.440- 51 1.63 6 2.37 27 2.38 18 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37 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 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.658 0.518- 76 1.62 43 1.71 74 1.73 80 1.73 78 1.78 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 0.310 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 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40 18 0.851 0.465 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- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36 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 0.349 0.540 0.436- 43 1.63 6 2.36 27 2.38 38 2.38 27 0.607 0.543 0.313- 52 1.67 26 2.38 5 2.38 30 2.39 28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 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 0.462 0.201- 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 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.600 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.463 0.560- 23 2.36 26 2.38 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 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.594 0.663 0.743- 75 1.60 77 1.60 56 1.66 74 1.69 43 0.328 0.591 0.527- 26 1.63 11 1.71 44 0.113 0.590 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.02 36 1.67 48 0.109 0.604 0.782- 63 1.01 17 1.60 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 0.874 0.591 0.541- 66 0.99 5 1.63 52 0.617 0.591 0.209- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.02 63 0.108 0.627 0.705- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.953 0.622 0.535- 51 0.99 67 0.515 0.596 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 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 0.442 0.752 0.647- 79 0.99 74 0.449 0.688 0.642- 42 1.69 11 1.73 75 0.791 0.681 0.721- 42 1.60 76 0.266 0.682 0.393- 11 1.62 77 0.540 0.680 0.879- 42 1.60 78 0.139 0.663 0.588- 11 1.78 79 0.436 0.790 0.662- 73 0.99 80 0.555 0.658 0.454- 11 1.73 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) 0.849564670 0.308066960 0.062369170 0.850250620 0.385379950 0.444283170 0.099512710 0.307720240 0.192358340 0.099706930 0.383673660 0.317574080 0.860698650 0.543212890 0.439630030 0.102890610 0.537739320 0.304610560 0.846857310 0.459262500 0.066741150 0.845961820 0.230109950 0.442251340 0.099294030 0.458714100 0.191993760 0.095668660 0.229307380 0.313592350 0.347988340 0.658289830 0.518218340 0.850274160 0.308351120 0.565110070 0.849315600 0.384839200 0.938994620 0.099855960 0.309748010 0.694803740 0.100740740 0.388401250 0.813205460 0.852463170 0.537650320 0.950844350 0.104240140 0.542970220 0.820831340 0.851364180 0.464515580 0.559965390 0.845972670 0.229362930 0.942510880 0.101384220 0.466508780 0.690014360 0.096137080 0.230595130 0.814917720 0.349663230 0.308094160 0.062520450 0.350316300 0.384677700 0.443317460 0.599689300 0.308335070 0.192356040 0.600803840 0.384350320 0.317914810 0.349397920 0.540382160 0.435558880 0.606891760 0.542797660 0.313359870 0.354504890 0.459024590 0.069215520 0.345485640 0.229712370 0.442146060 0.602311190 0.461807650 0.200619750 0.595802610 0.229873510 0.313881460 0.349070810 0.307878580 0.564860410 0.351575410 0.384987510 0.939669390 0.599534230 0.308807300 0.693502110 0.600365550 0.386994450 0.811929360 0.354495820 0.537199830 0.953621620 0.601239110 0.541581510 0.818796840 0.351747020 0.463190510 0.560492730 0.346212180 0.229378220 0.942673420 0.601627780 0.465097720 0.690554230 0.595989420 0.230092950 0.814600620 0.593563740 0.662506400 0.742848650 0.327602640 0.591016060 0.526800340 0.113225570 0.589536150 0.208412440 0.334833800 0.178088530 0.540233010 0.084552520 0.177547780 0.215927270 0.363565790 0.589601680 0.046677000 0.109321900 0.603898740 0.781512050 0.334873520 0.177886670 0.041050840 0.085039930 0.180085320 0.713808520 0.873901330 0.591016330 0.540556990 0.617297300 0.591417720 0.208949770 0.834575970 0.178636010 0.540713370 0.585042040 0.178213210 0.215901850 0.861854610 0.590252650 0.043516830 0.595699700 0.596921990 0.742835470 0.834875720 0.177869520 0.040876850 0.584740700 0.179312030 0.714257320 0.013211490 0.594425590 0.148832750 0.933725570 0.175378760 0.600935280 0.183556240 0.174008120 0.155809540 0.263444140 0.594207670 0.107066200 0.107578910 0.626900080 0.705387730 0.933868370 0.174213490 0.100993490 0.184586400 0.176199670 0.654072770 0.953462240 0.621618550 0.535445770 0.515429040 0.595762600 0.150578790 0.433812480 0.174760020 0.600527940 0.684027040 0.174569910 0.155787730 0.763369290 0.594377230 0.105632710 0.433894410 0.174380780 0.101178070 0.684085050 0.175773890 0.654242820 0.441900980 0.752093760 0.646878180 0.448781820 0.688336150 0.642166750 0.790609320 0.680770460 0.721308510 0.265560430 0.682349410 0.392751680 0.540283120 0.680244410 0.879233830 0.138565640 0.663052350 0.587680300 0.436262060 0.790475150 0.662088000 0.554595610 0.658046390 0.454362650 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) 0.84956467 0.30806696 0.06236917 0.85025062 0.38537995 0.44428317 0.09951271 0.30772024 0.19235834 0.09970693 0.38367366 0.31757408 0.86069865 0.54321289 0.43963003 0.10289061 0.53773932 0.30461056 0.84685731 0.45926250 0.06674115 0.84596182 0.23010995 0.44225134 0.09929403 0.45871410 0.19199376 0.09566866 0.22930738 0.31359235 0.34798834 0.65828983 0.51821834 0.85027416 0.30835112 0.56511007 0.84931560 0.38483920 0.93899462 0.09985596 0.30974801 0.69480374 0.10074074 0.38840125 0.81320546 0.85246317 0.53765032 0.95084435 0.10424014 0.54297022 0.82083134 0.85136418 0.46451558 0.55996539 0.84597267 0.22936293 0.94251088 0.10138422 0.46650878 0.69001436 0.09613708 0.23059513 0.81491772 0.34966323 0.30809416 0.06252045 0.35031630 0.38467770 0.44331746 0.59968930 0.30833507 0.19235604 0.60080384 0.38435032 0.31791481 0.34939792 0.54038216 0.43555888 0.60689176 0.54279766 0.31335987 0.35450489 0.45902459 0.06921552 0.34548564 0.22971237 0.44214606 0.60231119 0.46180765 0.20061975 0.59580261 0.22987351 0.31388146 0.34907081 0.30787858 0.56486041 0.35157541 0.38498751 0.93966939 0.59953423 0.30880730 0.69350211 0.60036555 0.38699445 0.81192936 0.35449582 0.53719983 0.95362162 0.60123911 0.54158151 0.81879684 0.35174702 0.46319051 0.56049273 0.34621218 0.22937822 0.94267342 0.60162778 0.46509772 0.69055423 0.59598942 0.23009295 0.81460062 0.59356374 0.66250640 0.74284865 0.32760264 0.59101606 0.52680034 0.11322557 0.58953615 0.20841244 0.33483380 0.17808853 0.54023301 0.08455252 0.17754778 0.21592727 0.36356579 0.58960168 0.04667700 0.10932190 0.60389874 0.78151205 0.33487352 0.17788667 0.04105084 0.08503993 0.18008532 0.71380852 0.87390133 0.59101633 0.54055699 0.61729730 0.59141772 0.20894977 0.83457597 0.17863601 0.54071337 0.58504204 0.17821321 0.21590185 0.86185461 0.59025265 0.04351683 0.59569970 0.59692199 0.74283547 0.83487572 0.17786952 0.04087685 0.58474070 0.17931203 0.71425732 0.01321149 0.59442559 0.14883275 0.93372557 0.17537876 0.60093528 0.18355624 0.17400812 0.15580954 0.26344414 0.59420767 0.10706620 0.10757891 0.62690008 0.70538773 0.93386837 0.17421349 0.10099349 0.18458640 0.17619967 0.65407277 0.95346224 0.62161855 0.53544577 0.51542904 0.59576260 0.15057879 0.43381248 0.17476002 0.60052794 0.68402704 0.17456991 0.15578773 0.76336929 0.59437723 0.10563271 0.43389441 0.17438078 0.10117807 0.68408505 0.17577389 0.65424282 0.44190098 0.75209376 0.64687818 0.44878182 0.68833615 0.64216675 0.79060932 0.68077046 0.72130851 0.26556043 0.68234941 0.39275168 0.54028312 0.68024441 0.87923383 0.13856564 0.66305235 0.58768030 0.43626206 0.79047515 0.66208800 0.55459561 0.65804639 0.45436265 position of ions in cartesian coordinates (Angst): 6.51029902 7.80216544 0.67591091 6.51555553 9.76020969 4.81481223 0.76257585 7.79338434 2.08463734 0.76406418 9.71699585 3.44163287 6.59561982 13.75751829 4.76438494 0.78846103 13.61889357 3.30114384 6.48955225 11.63137393 0.72329120 6.48269002 5.82781062 4.79279276 0.76090008 11.61748504 2.08068630 0.73311851 5.80748457 3.39848183 2.66666945 16.67197989 5.61606689 6.51573592 7.80936214 6.12424476 6.50839037 9.74651455 10.17612884 0.76520621 7.84474005 7.52976878 0.77198636 9.83672774 8.81291900 6.53251052 13.61663953 10.30454744 0.79880262 13.75137239 8.89556265 6.52408885 11.76441448 6.06849052 6.48277317 5.80889144 10.21423546 0.77691742 11.81489466 7.47786502 0.73670806 5.84009838 8.83147521 2.67950430 7.80285431 0.67755037 2.68450884 9.74242437 4.80434658 4.59547907 7.80895565 2.08461242 4.60401991 9.73413307 3.44532545 2.67747120 13.68582666 4.72026483 4.65067225 13.74700210 3.39596238 2.71660642 11.62534857 0.75010659 2.64749101 5.81774143 4.79165181 4.61557088 11.69583291 2.17416839 4.56569498 5.82182249 3.40161499 2.67496452 7.79739449 6.12153913 2.69415752 9.75027068 10.18344149 4.59429076 7.82091544 7.51566268 4.60066125 9.80109884 8.79908958 2.71653692 13.60523033 10.33464544 4.60735542 13.71620164 8.87351424 2.69547259 11.73085549 6.07420544 2.65305856 5.80927868 10.21599695 4.61033384 11.77915788 7.48371573 4.56712652 5.82738007 8.82803872 4.54853830 16.77876959 8.05044396 2.51045179 14.96819094 5.70907225 0.86765887 14.93071044 2.25861980 2.56586489 4.51030573 5.85464559 0.64793442 4.49661059 2.34005997 2.78604101 14.93237007 0.50585079 0.83774465 15.29446027 8.46944928 2.56616927 4.50519338 0.44487863 0.65166949 4.56087683 7.73572852 6.69679328 14.96819778 5.85815665 4.73041094 14.97836346 2.26444298 6.39543912 4.52417132 5.85985138 4.48323566 4.51346340 2.33978448 6.60447806 14.94885666 0.47160320 4.56490637 15.11776570 8.05030113 6.39773613 4.50475904 0.44299305 4.48092646 4.54129233 7.74059228 0.10124097 15.05454138 1.61293921 7.15523242 4.44167755 6.51249187 1.40660982 4.40696445 1.68854850 2.01879879 15.04902229 1.16030425 0.82438795 15.87699681 7.64447023 7.15632671 4.41216569 1.09449271 1.41450404 4.46246808 7.08835667 7.30647649 15.74323572 5.80276503 3.94978428 15.08840276 1.63186150 3.32434842 4.42600722 6.50807742 5.24176761 4.42119245 1.68831213 5.84977521 15.05331660 1.14476914 3.32497625 4.41640251 1.09649305 5.24221215 4.45168469 7.09019954 3.38633140 19.04767698 7.01038702 3.43905996 17.43293900 6.95932803 6.05851828 17.24132882 7.81700786 2.03501613 17.28131763 4.25635207 4.14024358 17.22800598 9.52848562 1.06184236 16.79259643 6.36884421 3.34311979 20.01973174 7.17521980 4.24992162 16.66581448 4.92404617 -------------------------------------------------------------------------------------------------------- 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 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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 2358 Maximum index for augmentation-charges 4213 (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) : 0.2096000E+04 (-0.1161081E+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 = 24187.74471280 -Hartree energ DENC = -38363.99497201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20302773 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00391284 eigenvalues EBANDS = -538.03618459 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.00002398 eV energy without entropy = 2096.00393682 energy(sigma->0) = 2096.00132826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237958E+04 (-0.2149206E+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 = 24187.74471280 -Hartree energ DENC = -38363.99497201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20302773 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02170737 eigenvalues EBANDS = -2776.02024907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.95842029 eV energy without entropy = -141.98012766 energy(sigma->0) = -141.96565608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.3243655E+03 (-0.3209466E+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 = 24187.74471280 -Hartree energ DENC = -38363.99497201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20302773 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01421189 eigenvalues EBANDS = -3100.34984694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.32393742 eV energy without entropy = -466.30972553 energy(sigma->0) = -466.31920012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1273543E+02 (-0.1268569E+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 = 24187.74471280 -Hartree energ DENC = -38363.99497201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20302773 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01603685 eigenvalues EBANDS = -3113.08344722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.05936266 eV energy without entropy = -479.04332581 energy(sigma->0) = -479.05401704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4548625E+00 (-0.4546233E+00) number of electron 325.9999917 magnetization augmentation part 12.1972648 magnetization Broyden mixing: rms(total) = 0.42671E+01 rms(broyden)= 0.42638E+01 rms(prec ) = 0.44509E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38363.99497201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.20302773 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01609154 eigenvalues EBANDS = -3113.53825508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.51422521 eV energy without entropy = -479.49813367 energy(sigma->0) = -479.50886136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3224036E+02 (-0.1429718E+02) number of electron 325.9999928 magnetization augmentation part 9.4290667 magnetization Broyden mixing: rms(total) = 0.27043E+01 rms(broyden)= 0.27024E+01 rms(prec ) = 0.27645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9088 0.9088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38768.68862555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.40619389 PAW double counting = 19888.61931681 -19219.61690005 entropy T*S EENTRO = 0.00780485 eigenvalues EBANDS = -2696.62824169 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.27386472 eV energy without entropy = -447.28166957 energy(sigma->0) = -447.27646634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1578043E+01 (-0.7017225E+01) number of electron 325.9999936 magnetization augmentation part 9.1002106 magnetization Broyden mixing: rms(total) = 0.13595E+01 rms(broyden)= 0.13576E+01 rms(prec ) = 0.14263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9965 1.1977 0.7953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38822.31703915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.38518057 PAW double counting = 26846.90656541 -26177.90365396 entropy T*S EENTRO = -0.01229993 eigenvalues EBANDS = -2648.53724730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.85190734 eV energy without entropy = -448.83960742 energy(sigma->0) = -448.84780737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.2440353E+01 (-0.7914120E+00) number of electron 325.9999930 magnetization augmentation part 9.0329959 magnetization Broyden mixing: rms(total) = 0.95570E+00 rms(broyden)= 0.95344E+00 rms(prec ) = 0.10277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0294 1.3545 1.2258 0.5078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38830.55355525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.94943922 PAW double counting = 30778.89167441 -30109.48877193 entropy T*S EENTRO = -0.00541767 eigenvalues EBANDS = -2640.83151043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.41155464 eV energy without entropy = -446.40613697 energy(sigma->0) = -446.40974875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.5282314E+00 (-0.2090288E+01) number of electron 325.9999936 magnetization augmentation part 9.4122850 magnetization Broyden mixing: rms(total) = 0.53591E+00 rms(broyden)= 0.53217E+00 rms(prec ) = 0.61813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1463 2.2274 0.9662 0.9662 0.4254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38848.00886415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.36583803 PAW double counting = 32912.20652910 -32242.64858752 entropy T*S EENTRO = -0.00716278 eigenvalues EBANDS = -2625.47412570 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.93978602 eV energy without entropy = -446.93262324 energy(sigma->0) = -446.93739843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2216 total energy-change (2. order) : 0.1021248E+01 (-0.8523885E-01) number of electron 325.9999932 magnetization augmentation part 9.2272498 magnetization Broyden mixing: rms(total) = 0.20355E+00 rms(broyden)= 0.20128E+00 rms(prec ) = 0.21894E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1419 2.2907 1.0442 1.0442 0.9260 0.4042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38878.03534344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40745780 PAW double counting = 34955.82932172 -34286.53114084 entropy T*S EENTRO = -0.06419508 eigenvalues EBANDS = -2597.15122470 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91853752 eV energy without entropy = -445.85434245 energy(sigma->0) = -445.89713917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3122849E-01 (-0.8376752E-01) number of electron 325.9999935 magnetization augmentation part 9.2552731 magnetization Broyden mixing: rms(total) = 0.18112E+00 rms(broyden)= 0.18015E+00 rms(prec ) = 0.21284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1022 2.2387 1.5594 0.9385 0.9385 0.5522 0.3861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38881.84397655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85983460 PAW double counting = 35033.74000825 -34364.40427666 entropy T*S EENTRO = -0.06305214 eigenvalues EBANDS = -2593.86489053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94976602 eV energy without entropy = -445.88671388 energy(sigma->0) = -445.92874864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.2218035E-01 (-0.8309185E-01) number of electron 325.9999931 magnetization augmentation part 9.1291076 magnetization Broyden mixing: rms(total) = 0.29631E+00 rms(broyden)= 0.29466E+00 rms(prec ) = 0.33463E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 2.3031 2.3031 0.9230 0.9230 0.9365 0.5117 0.3560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38880.34269889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93928652 PAW double counting = 34929.74683642 -34260.34458505 entropy T*S EENTRO = -0.04947419 eigenvalues EBANDS = -2595.54789819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.97194637 eV energy without entropy = -445.92247217 energy(sigma->0) = -445.95545497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) :-0.8821147E-01 (-0.2038887E+00) number of electron 325.9999937 magnetization augmentation part 9.3380999 magnetization Broyden mixing: rms(total) = 0.43256E+00 rms(broyden)= 0.42997E+00 rms(prec ) = 0.49807E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 2.3536 2.3536 0.9130 0.9130 0.8470 0.6862 0.4287 0.2989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38879.30519420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.75145047 PAW double counting = 34647.57478130 -33978.04704647 entropy T*S EENTRO = 0.00253788 eigenvalues EBANDS = -2596.66327380 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06015783 eV energy without entropy = -446.06269571 energy(sigma->0) = -446.06100379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1385005E+00 (-0.1991824E-01) number of electron 325.9999934 magnetization augmentation part 9.2546986 magnetization Broyden mixing: rms(total) = 0.12363E+00 rms(broyden)= 0.12269E+00 rms(prec ) = 0.14329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 2.4714 2.4714 1.0206 0.9735 0.9735 0.6193 0.6193 0.4448 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38878.69446545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.85406465 PAW double counting = 34654.70568612 -33985.19106020 entropy T*S EENTRO = -0.06787397 eigenvalues EBANDS = -2597.15459550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92165734 eV energy without entropy = -445.85378337 energy(sigma->0) = -445.89903268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1598516E-02 (-0.8541687E-02) number of electron 325.9999933 magnetization augmentation part 9.2141163 magnetization Broyden mixing: rms(total) = 0.45290E-01 rms(broyden)= 0.42805E-01 rms(prec ) = 0.49040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0880 2.5864 2.5864 1.1272 0.9283 0.9283 0.7041 0.7041 0.5289 0.4705 0.3155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38878.48333777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.88662276 PAW double counting = 34636.86542799 -33967.34106402 entropy T*S EENTRO = -0.07673752 eigenvalues EBANDS = -2597.40075431 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92325585 eV energy without entropy = -445.84651833 energy(sigma->0) = -445.89767668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3786154E-02 (-0.5804688E-03) number of electron 325.9999933 magnetization augmentation part 9.2213216 magnetization Broyden mixing: rms(total) = 0.14675E-01 rms(broyden)= 0.14656E-01 rms(prec ) = 0.17938E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0897 2.6879 2.3248 1.4727 0.9877 0.9877 0.9026 0.6503 0.6503 0.5674 0.4424 0.3133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38878.24896313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90248224 PAW double counting = 34593.68543666 -33924.14703371 entropy T*S EENTRO = -0.07684604 eigenvalues EBANDS = -2597.66870503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92704201 eV energy without entropy = -445.85019597 energy(sigma->0) = -445.90142666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2543145E-02 (-0.1786155E-03) number of electron 325.9999933 magnetization augmentation part 9.2100438 magnetization Broyden mixing: rms(total) = 0.47789E-01 rms(broyden)= 0.47684E-01 rms(prec ) = 0.55052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1253 2.7893 2.2315 2.2315 0.9796 0.9796 0.7483 0.7483 0.8258 0.5929 0.5929 0.4691 0.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38878.34523721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94287757 PAW double counting = 34596.05942268 -33926.52439829 entropy T*S EENTRO = -0.07599066 eigenvalues EBANDS = -2597.61284626 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.92958515 eV energy without entropy = -445.85359449 energy(sigma->0) = -445.90425493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1517632E-02 (-0.3489443E-03) number of electron 325.9999933 magnetization augmentation part 9.2255283 magnetization Broyden mixing: rms(total) = 0.18099E-01 rms(broyden)= 0.17576E-01 rms(prec ) = 0.21332E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1352 3.0171 2.3989 2.0305 1.1464 0.9014 0.9014 0.7844 0.7844 0.8069 0.6042 0.6042 0.4634 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38878.41877562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.95863388 PAW double counting = 34587.97645095 -33918.44375063 entropy T*S EENTRO = -0.07724516 eigenvalues EBANDS = -2597.55300322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93110279 eV energy without entropy = -445.85385763 energy(sigma->0) = -445.90535440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1879823E-02 (-0.7159560E-04) number of electron 325.9999933 magnetization augmentation part 9.2270607 magnetization Broyden mixing: rms(total) = 0.17998E-01 rms(broyden)= 0.17982E-01 rms(prec ) = 0.21255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1628 3.1385 2.3703 2.3703 1.0415 1.0415 1.0256 1.0256 0.7544 0.7544 0.7169 0.7169 0.5410 0.4667 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.93604596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94427812 PAW double counting = 34563.79713860 -33894.25957176 entropy T*S EENTRO = -0.07743787 eigenvalues EBANDS = -2598.02793075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93298261 eV energy without entropy = -445.85554474 energy(sigma->0) = -445.90716998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.1587717E-02 (-0.7046743E-04) number of electron 325.9999933 magnetization augmentation part 9.2238850 magnetization Broyden mixing: rms(total) = 0.31679E-02 rms(broyden)= 0.29389E-02 rms(prec ) = 0.40376E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 3.9353 2.3745 2.2415 1.7062 1.0762 1.0762 0.9543 0.9543 0.7608 0.7608 0.6878 0.6878 0.5617 0.4647 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.65389939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94407660 PAW double counting = 34566.94066490 -33897.40594580 entropy T*S EENTRO = -0.07723484 eigenvalues EBANDS = -2598.30881881 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93457033 eV energy without entropy = -445.85733549 energy(sigma->0) = -445.90882538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1747680E-02 (-0.2787615E-04) number of electron 325.9999933 magnetization augmentation part 9.2225345 magnetization Broyden mixing: rms(total) = 0.39157E-02 rms(broyden)= 0.38747E-02 rms(prec ) = 0.44638E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3084 4.2512 2.9452 2.2300 2.2300 1.0439 1.0439 1.0098 1.0098 0.7571 0.7571 0.8811 0.7183 0.7183 0.5579 0.4652 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.40119725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94325041 PAW double counting = 34567.85891679 -33898.32333972 entropy T*S EENTRO = -0.07709945 eigenvalues EBANDS = -2598.56343579 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93631801 eV energy without entropy = -445.85921855 energy(sigma->0) = -445.91061819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.8727728E-03 (-0.1301159E-04) number of electron 325.9999933 magnetization augmentation part 9.2217835 magnetization Broyden mixing: rms(total) = 0.48853E-02 rms(broyden)= 0.48792E-02 rms(prec ) = 0.56562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 5.1090 2.9520 2.3001 2.3001 1.0902 1.0902 0.9724 0.9724 0.7697 0.7697 0.3150 0.8535 0.8535 0.4650 0.6901 0.6901 0.5603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.29941219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94364193 PAW double counting = 34578.04183588 -33908.50670715 entropy T*S EENTRO = -0.07693045 eigenvalues EBANDS = -2598.66620581 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93719078 eV energy without entropy = -445.86026033 energy(sigma->0) = -445.91154730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.2582326E-03 (-0.6222821E-05) number of electron 325.9999933 magnetization augmentation part 9.2231888 magnetization Broyden mixing: rms(total) = 0.16631E-02 rms(broyden)= 0.16146E-02 rms(prec ) = 0.18649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 5.5553 3.2386 2.3944 1.9327 1.0672 1.0672 1.1413 1.0520 1.0520 0.7602 0.7602 0.8025 0.8025 0.8451 0.6843 0.4650 0.5638 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.25606546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94298601 PAW double counting = 34578.14861614 -33908.61248032 entropy T*S EENTRO = -0.07702256 eigenvalues EBANDS = -2598.71006983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93744901 eV energy without entropy = -445.86042645 energy(sigma->0) = -445.91177483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.1736811E-03 (-0.3659980E-05) number of electron 325.9999933 magnetization augmentation part 9.2239976 magnetization Broyden mixing: rms(total) = 0.50704E-02 rms(broyden)= 0.50573E-02 rms(prec ) = 0.57975E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3753 6.2114 2.9913 2.2241 2.2241 1.2583 1.2583 1.0866 1.0866 0.9160 0.9160 0.3150 0.7666 0.7666 0.4650 0.8328 0.8328 0.5620 0.7082 0.7082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.25718455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94377320 PAW double counting = 34579.30282474 -33909.76772748 entropy T*S EENTRO = -0.07715019 eigenvalues EBANDS = -2598.70874541 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93762269 eV energy without entropy = -445.86047250 energy(sigma->0) = -445.91190596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6094023E-04 (-0.2543473E-05) number of electron 325.9999933 magnetization augmentation part 9.2226720 magnetization Broyden mixing: rms(total) = 0.65527E-03 rms(broyden)= 0.57440E-03 rms(prec ) = 0.66986E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4346 6.7980 3.2134 2.3533 2.0721 2.0721 1.0979 1.0979 0.9977 0.9977 1.0316 1.0316 0.7593 0.7593 0.3150 0.4650 0.8060 0.8060 0.5615 0.7285 0.7285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.21639388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94315756 PAW double counting = 34577.51381204 -33907.97824398 entropy T*S EENTRO = -0.07717586 eigenvalues EBANDS = -2598.74942652 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93768363 eV energy without entropy = -445.86050777 energy(sigma->0) = -445.91195835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.1013144E-03 (-0.1111403E-05) number of electron 325.9999933 magnetization augmentation part 9.2230993 magnetization Broyden mixing: rms(total) = 0.11988E-02 rms(broyden)= 0.11981E-02 rms(prec ) = 0.13889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 7.2227 3.2651 2.5837 2.1837 2.1837 1.1656 1.1656 1.1541 1.1541 1.0012 1.0012 0.7625 0.7625 0.3150 0.8253 0.8253 0.4650 0.5610 0.7127 0.7127 0.7095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.19506303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94206007 PAW double counting = 34577.68347662 -33908.14769346 entropy T*S EENTRO = -0.07716163 eigenvalues EBANDS = -2598.76999053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93778495 eV energy without entropy = -445.86062332 energy(sigma->0) = -445.91206440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.4153317E-04 (-0.5558596E-06) number of electron 325.9999933 magnetization augmentation part 9.2229201 magnetization Broyden mixing: rms(total) = 0.28597E-03 rms(broyden)= 0.27582E-03 rms(prec ) = 0.30792E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 7.3863 3.2468 2.6358 2.1879 2.1879 1.1778 1.1778 1.1254 1.1254 1.0024 1.0024 0.3150 0.7606 0.7606 0.8293 0.8293 0.4650 0.5613 0.7800 0.7800 0.7146 0.7146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.18813357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94263347 PAW double counting = 34577.58669773 -33908.05087645 entropy T*S EENTRO = -0.07712426 eigenvalues EBANDS = -2598.77761041 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93782648 eV energy without entropy = -445.86070222 energy(sigma->0) = -445.91211839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1198941E-04 (-0.9705139E-07) number of electron 325.9999933 magnetization augmentation part 9.2229626 magnetization Broyden mixing: rms(total) = 0.42057E-03 rms(broyden)= 0.42043E-03 rms(prec ) = 0.48833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4748 7.5341 3.3620 2.9568 2.3409 1.3134 1.3134 1.5311 1.5311 1.2140 1.2140 0.9746 0.9746 0.3150 0.7621 0.7621 0.8732 0.8732 0.4650 0.8815 0.5611 0.7172 0.7172 0.7321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.19071202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94298234 PAW double counting = 34577.56436796 -33908.02868902 entropy T*S EENTRO = -0.07713225 eigenvalues EBANDS = -2598.77524247 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93783847 eV energy without entropy = -445.86070622 energy(sigma->0) = -445.91212772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1994824E-04 (-0.1835145E-06) number of electron 325.9999933 magnetization augmentation part 9.2227018 magnetization Broyden mixing: rms(total) = 0.41390E-03 rms(broyden)= 0.40961E-03 rms(prec ) = 0.47655E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 7.6641 3.6581 2.8377 2.3491 1.8902 1.2692 1.2692 1.1579 1.1579 1.3183 1.3183 0.9860 0.9860 0.3150 0.7626 0.7626 0.4650 0.8452 0.8452 0.5611 0.7837 0.7837 0.7104 0.7104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.18410550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94329656 PAW double counting = 34577.50071404 -33907.96525714 entropy T*S EENTRO = -0.07713283 eigenvalues EBANDS = -2598.78196057 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93785842 eV energy without entropy = -445.86072559 energy(sigma->0) = -445.91214748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7229064E-05 (-0.7373293E-07) number of electron 325.9999933 magnetization augmentation part 9.2227018 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24187.74471280 -Hartree energ DENC = -38877.17862715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94307762 PAW double counting = 34577.38181827 -33907.84635679 entropy T*S EENTRO = -0.07713377 eigenvalues EBANDS = -2598.78723084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93786565 eV energy without entropy = -445.86073188 energy(sigma->0) = -445.91215439 -------------------------------------------------------------------------------------------------------- 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 -89.9140 2 -89.9176 3 -89.9103 4 -89.9041 5 -90.0365 6 -90.0448 7 -89.7908 8 -90.2627 9 -89.7849 10 -90.2554 11 -89.8962 12 -89.8841 13 -89.9214 14 -89.9144 15 -90.0043 16 -90.2163 17 -90.1782 18 -89.8944 19 -90.2457 20 -89.9506 21 -90.2606 22 -89.9155 23 -89.9214 24 -89.9145 25 -89.8874 26 -89.9734 27 -90.1301 28 -89.7947 29 -90.2627 30 -89.8147 31 -90.2592 32 -89.8826 33 -89.9333 34 -89.8965 35 -89.9656 36 -90.1981 37 -90.3195 38 -89.8955 39 -90.2469 40 -89.9594 41 -90.2584 42 -90.0992 43 -76.0837 44 -76.8381 45 -77.0324 46 -77.0352 47 -76.7948 48 -76.2887 49 -77.0374 50 -77.0418 51 -76.3579 52 -76.8171 53 -77.0288 54 -77.0357 55 -76.8259 56 -76.5962 57 -77.0375 58 -77.0318 59 -40.0353 60 -40.3446 61 -40.3726 62 -39.9087 63 -39.3591 64 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-.763E+01 -.234E-02 -.222E-02 -.737E-03 0.148E+02 -.823E+03 -.301E+02 -.170E+02 0.868E+03 0.378E+02 0.221E+01 -.451E+02 -.781E+01 -.180E-03 0.258E-02 0.254E-03 -.230E+03 -.689E+03 0.233E+03 0.261E+03 0.692E+03 -.246E+03 -.310E+02 -.339E+01 0.134E+02 0.766E-03 -.302E-02 -.302E-02 ----------------------------------------------------------------------------------------------- -.857E+02 0.709E+02 0.420E+02 0.568E-13 0.216E-11 0.171E-12 0.857E+02 -.709E+02 -.419E+02 -.138E-02 -.351E-01 -.933E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51030 7.80217 0.67591 0.000370 -0.001546 0.000439 6.51556 9.76021 4.81481 -0.000484 -0.002383 -0.000765 0.76258 7.79338 2.08464 0.002242 0.000425 0.007529 0.76406 9.71700 3.44163 -0.001862 -0.002997 0.004735 6.59562 13.75752 4.76438 -0.031045 -0.054104 0.015955 0.78846 13.61889 3.30114 0.014560 0.000773 -0.007356 6.48955 11.63137 0.72329 0.006263 -0.014934 -0.002933 6.48269 5.82781 4.79279 -0.000202 -0.000874 0.000033 0.76090 11.61749 2.08069 -0.001991 0.000736 0.014247 0.73312 5.80748 3.39848 0.002694 -0.001248 0.001135 2.66667 16.67198 5.61607 0.263512 -0.186250 -0.004161 6.51574 7.80936 6.12424 0.000061 -0.001927 -0.000844 6.50839 9.74651 10.17613 0.006147 -0.002417 -0.002667 0.76521 7.84474 7.52977 0.001853 -0.002331 0.004820 0.77199 9.83673 8.81292 -0.005998 -0.002271 0.002969 6.53251 13.61664 10.30455 0.019023 -0.010394 0.020428 0.79880 13.75137 8.89556 -0.009543 -0.161937 0.021721 6.52409 11.76441 6.06849 0.000006 0.001993 -0.011041 6.48277 5.80889 10.21424 0.001502 0.003128 0.002184 0.77692 11.81489 7.47787 0.002156 0.037425 0.017650 0.73671 5.84010 8.83148 0.003836 0.003605 -0.002205 2.67950 7.80285 0.67755 0.001734 -0.002722 -0.002596 2.68451 9.74242 4.80435 0.000293 0.018644 0.000863 4.59548 7.80896 2.08461 0.001512 -0.000512 0.007216 4.60402 9.73413 3.44533 0.000720 -0.021158 0.009550 2.67747 13.68583 4.72026 0.079668 0.164213 0.079320 4.65067 13.74700 3.39596 -0.011608 -0.030926 -0.039242 2.71661 11.62535 0.75011 -0.003121 -0.004057 -0.004236 2.64749 5.81774 4.79165 0.002183 0.001234 -0.001384 4.61557 11.69583 2.17417 0.016895 -0.041472 -0.036991 4.56569 5.82182 3.40161 0.000026 0.001495 -0.002217 2.67496 7.79739 6.12154 0.002669 0.004826 -0.005386 2.69416 9.75027 10.18344 -0.007318 0.001407 0.005697 4.59429 7.82092 7.51566 0.000564 0.003350 0.004930 4.60066 9.80110 8.79909 -0.001811 -0.004038 0.005880 2.71654 13.60523 10.33465 -0.004372 -0.010250 0.013610 4.60736 13.71620 8.87351 -0.009331 -0.004295 -0.015260 2.69547 11.73086 6.07421 -0.006444 0.079678 -0.016721 2.65306 5.80928 10.21600 0.000643 0.002705 0.000255 4.61033 11.77916 7.48372 0.002506 -0.004811 0.005233 4.56713 5.82738 8.82804 0.003022 0.000988 -0.001051 4.54854 16.77877 8.05044 -0.221892 0.142751 -0.056661 2.51045 14.96819 5.70907 0.114044 0.215811 -0.149165 0.86766 14.93071 2.25862 -0.002624 0.005348 -0.015726 2.56586 4.51031 5.85465 0.004171 0.001433 0.001387 0.64793 4.49661 2.34006 0.003497 -0.001376 -0.002885 2.78604 14.93237 0.50585 0.015904 0.000492 0.004278 0.83774 15.29446 8.46945 -0.022516 0.444587 -0.327928 2.56617 4.50519 0.44488 0.003663 -0.001457 0.002013 0.65167 4.56088 7.73573 0.002063 -0.000468 -0.004329 6.69679 14.96820 5.85816 0.074334 0.017364 0.032767 4.73041 14.97836 2.26444 -0.004560 0.013602 0.017818 6.39544 4.52417 5.85985 0.004057 -0.003161 0.000857 4.48324 4.51346 2.33978 0.003412 -0.000500 -0.002629 6.60448 14.94886 0.47160 -0.016950 -0.003315 0.013651 4.56491 15.11777 8.05030 0.040666 0.050978 0.030782 6.39774 4.50476 0.44299 0.003379 -0.000067 0.002204 4.48093 4.54129 7.74059 0.003807 -0.002524 -0.003542 0.10124 15.05454 1.61294 -0.003068 0.001807 0.000789 7.15523 4.44168 6.51249 0.000655 -0.000314 -0.001409 1.40661 4.40696 1.68855 0.000784 -0.002627 0.000095 2.01880 15.04902 1.16030 0.004007 -0.002224 -0.004027 0.82439 15.87700 7.64447 0.153459 -0.222015 0.187232 7.15633 4.41217 1.09449 0.000761 -0.002937 -0.002184 1.41450 4.46247 7.08836 -0.000416 -0.001656 0.001628 7.30648 15.74324 5.80277 -0.035319 0.026046 -0.043704 3.94978 15.08840 1.63186 -0.003167 -0.003218 0.030098 3.32435 4.42601 6.50808 0.001338 -0.001473 -0.002436 5.24177 4.42119 1.68831 0.000345 -0.001265 -0.000112 5.84978 15.05332 1.14477 -0.007517 0.019924 0.002283 3.32498 4.41640 1.09649 -0.000136 -0.001856 -0.000025 5.24221 4.45168 7.09020 0.000686 -0.004499 0.000188 3.38633 19.04768 7.01039 -0.048616 0.272921 0.171400 3.43906 17.43294 6.95933 -0.080931 0.017295 -0.023441 6.05852 17.24133 7.81701 -0.135511 -0.024563 -0.009250 2.03502 17.28132 4.25635 -0.008468 -0.009328 0.134758 4.14024 17.22801 9.52849 0.101319 -0.070715 0.113204 1.06184 16.79260 6.36884 0.102779 -0.075512 0.000433 3.34312 20.01973 7.17522 0.016289 -0.157269 -0.094017 4.24992 16.66581 4.92405 -0.405254 -0.392792 -0.093737 ----------------------------------------------------------------------------------- total drift: 0.016903 0.017638 0.094446 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9378656474 eV energy without entropy= -445.8607318814 energy(sigma->0) = -445.91215439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.719 5 0.705 0.920 0.173 1.798 6 0.713 0.923 0.153 1.789 7 0.727 0.938 0.059 1.724 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.707 0.915 0.149 1.771 11 0.596 0.882 0.445 1.922 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.904 0.153 1.776 17 0.709 0.908 0.189 1.806 18 0.727 0.918 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.727 0.911 0.054 1.692 21 0.706 0.914 0.149 1.769 22 0.725 0.925 0.057 1.706 23 0.723 0.931 0.062 1.716 24 0.725 0.924 0.057 1.705 25 0.723 0.934 0.063 1.720 26 0.707 0.923 0.178 1.808 27 0.714 0.902 0.152 1.768 28 0.727 0.938 0.059 1.723 29 0.707 0.914 0.148 1.769 30 0.729 0.926 0.057 1.713 31 0.707 0.914 0.148 1.769 32 0.725 0.928 0.057 1.710 33 0.723 0.929 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.906 0.154 1.778 37 0.707 0.903 0.175 1.785 38 0.727 0.921 0.056 1.704 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 0.628 0.950 0.481 2.060 43 1.244 2.945 0.006 4.195 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.239 2.957 0.008 4.204 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 1.246 2.940 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.238 2.966 0.005 4.209 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 0.131 0.006 0.000 0.137 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.141 0.006 0.000 0.147 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 0.134 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 0.130 0.007 0.000 0.137 74 1.010 2.074 0.006 3.090 75 1.475 3.747 0.006 5.228 76 1.474 3.749 0.005 5.228 77 1.474 3.748 0.006 5.229 78 1.471 3.739 0.003 5.214 79 1.471 3.739 0.006 5.217 80 1.477 3.716 0.004 5.197 -------------------------------------------------- tot 61.80 110.30 5.03 177.13 total amount of memory used by VASP MPI-rank0 810223. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9208. 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): 813.677 User time (sec): 811.953 System time (sec): 1.724 Elapsed time (sec): 813.743 Maximum memory used (kb): 1584524. Average memory used (kb): N/A Minor page faults: 179927 Major page faults: 0 Voluntary context switches: 8505