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 15:50:34 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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69 43 0.364 0.593 0.518- 11 1.63 26 1.65 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.113 0.596 0.742- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.016 0.622 0.740- 48 0.98 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.470 0.684 0.633- 73 1.04 11 1.69 42 1.69 75 0.808 0.672 0.721- 42 1.62 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.537- 11 1.62 79 0.423 0.793 0.667- 80 1.61 80 0.578 0.795 0.566- 79 1.61 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) 0.847823650 0.306661780 0.063425430 0.848039220 0.385029120 0.444734520 0.097689730 0.306685980 0.193200920 0.097968540 0.382914590 0.318095120 0.853433820 0.540658140 0.434799380 0.103437530 0.537170010 0.308930320 0.849277180 0.457986410 0.064946190 0.844258000 0.228855490 0.441944910 0.099152080 0.458170390 0.193097890 0.094277540 0.228207440 0.314256010 0.345434180 0.657336190 0.521091390 0.847732180 0.307306390 0.564245740 0.849068990 0.383019700 0.938963530 0.097820400 0.307376090 0.693092300 0.098928270 0.385276910 0.812089010 0.849309870 0.536804290 0.948690910 0.098367880 0.540639330 0.822515000 0.849738200 0.463890920 0.562971590 0.844198760 0.228107790 0.942710000 0.098628270 0.464106050 0.693368780 0.094211180 0.228869130 0.815016510 0.347621200 0.306612430 0.063436660 0.348378490 0.384866160 0.444406920 0.597737420 0.306552630 0.192990540 0.598454700 0.382754800 0.317782780 0.355669170 0.539168940 0.433275400 0.605116250 0.536925880 0.307393270 0.348744050 0.457866690 0.065541470 0.344409030 0.228763450 0.441898670 0.599583350 0.457917880 0.192455590 0.594345430 0.228094540 0.314042280 0.347888090 0.307199750 0.564256660 0.348451500 0.383017610 0.939226610 0.597833850 0.307393060 0.693276800 0.598747480 0.385222470 0.812618070 0.347178930 0.536538010 0.949882930 0.596560140 0.538947910 0.824508750 0.349094470 0.463458360 0.563776570 0.344055390 0.228060410 0.942798590 0.599616780 0.463673920 0.692793740 0.594109670 0.228860660 0.815150920 0.604170690 0.658139800 0.740886360 0.364264500 0.593423740 0.517887520 0.111465110 0.589529070 0.212959660 0.333396360 0.177636510 0.541587270 0.083205870 0.176556060 0.216023340 0.360985020 0.588575500 0.046071940 0.112756350 0.596334940 0.742099310 0.333162810 0.176436290 0.041096970 0.083399590 0.177864730 0.714972590 0.842673990 0.595766320 0.517362720 0.613611600 0.588790610 0.210504920 0.833354300 0.177785930 0.541786800 0.583383830 0.176408520 0.215907620 0.862031650 0.589146510 0.044411160 0.591420100 0.594048240 0.742682430 0.833408490 0.176507780 0.041075450 0.583330020 0.177887260 0.715031770 0.011671830 0.593067980 0.152585880 0.932652300 0.174517290 0.601974750 0.182235310 0.173091840 0.155851720 0.261254050 0.593138270 0.106051510 0.015929150 0.621510110 0.740088160 0.932329430 0.173154760 0.101396110 0.182750480 0.174531240 0.654873860 0.939929560 0.620855770 0.518379660 0.512425070 0.592829200 0.151357240 0.432616300 0.174361230 0.601815750 0.682323010 0.172996930 0.155638080 0.761949600 0.593188070 0.104722520 0.432211390 0.173009310 0.101274930 0.682695430 0.174606820 0.654910910 0.458221250 0.724944240 0.640090710 0.469636870 0.683939560 0.633485830 0.808201730 0.672225590 0.721492620 0.391482670 0.679990330 0.387668340 0.561969800 0.681120220 0.874902320 0.140268330 0.670714670 0.537464810 0.423248340 0.793393810 0.666507410 0.577629650 0.795441560 0.565671710 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) 0.84782365 0.30666178 0.06342543 0.84803922 0.38502912 0.44473452 0.09768973 0.30668598 0.19320092 0.09796854 0.38291459 0.31809512 0.85343382 0.54065814 0.43479938 0.10343753 0.53717001 0.30893032 0.84927718 0.45798641 0.06494619 0.84425800 0.22885549 0.44194491 0.09915208 0.45817039 0.19309789 0.09427754 0.22820744 0.31425601 0.34543418 0.65733619 0.52109139 0.84773218 0.30730639 0.56424574 0.84906899 0.38301970 0.93896353 0.09782040 0.30737609 0.69309230 0.09892827 0.38527691 0.81208901 0.84930987 0.53680429 0.94869091 0.09836788 0.54063933 0.82251500 0.84973820 0.46389092 0.56297159 0.84419876 0.22810779 0.94271000 0.09862827 0.46410605 0.69336878 0.09421118 0.22886913 0.81501651 0.34762120 0.30661243 0.06343666 0.34837849 0.38486616 0.44440692 0.59773742 0.30655263 0.19299054 0.59845470 0.38275480 0.31778278 0.35566917 0.53916894 0.43327540 0.60511625 0.53692588 0.30739327 0.34874405 0.45786669 0.06554147 0.34440903 0.22876345 0.44189867 0.59958335 0.45791788 0.19245559 0.59434543 0.22809454 0.31404228 0.34788809 0.30719975 0.56425666 0.34845150 0.38301761 0.93922661 0.59783385 0.30739306 0.69327680 0.59874748 0.38522247 0.81261807 0.34717893 0.53653801 0.94988293 0.59656014 0.53894791 0.82450875 0.34909447 0.46345836 0.56377657 0.34405539 0.22806041 0.94279859 0.59961678 0.46367392 0.69279374 0.59410967 0.22886066 0.81515092 0.60417069 0.65813980 0.74088636 0.36426450 0.59342374 0.51788752 0.11146511 0.58952907 0.21295966 0.33339636 0.17763651 0.54158727 0.08320587 0.17655606 0.21602334 0.36098502 0.58857550 0.04607194 0.11275635 0.59633494 0.74209931 0.33316281 0.17643629 0.04109697 0.08339959 0.17786473 0.71497259 0.84267399 0.59576632 0.51736272 0.61361160 0.58879061 0.21050492 0.83335430 0.17778593 0.54178680 0.58338383 0.17640852 0.21590762 0.86203165 0.58914651 0.04441116 0.59142010 0.59404824 0.74268243 0.83340849 0.17650778 0.04107545 0.58333002 0.17788726 0.71503177 0.01167183 0.59306798 0.15258588 0.93265230 0.17451729 0.60197475 0.18223531 0.17309184 0.15585172 0.26125405 0.59313827 0.10605151 0.01592915 0.62151011 0.74008816 0.93232943 0.17315476 0.10139611 0.18275048 0.17453124 0.65487386 0.93992956 0.62085577 0.51837966 0.51242507 0.59282920 0.15135724 0.43261630 0.17436123 0.60181575 0.68232301 0.17299693 0.15563808 0.76194960 0.59318807 0.10472252 0.43221139 0.17300931 0.10127493 0.68269543 0.17460682 0.65491091 0.45822125 0.72494424 0.64009071 0.46963687 0.68393956 0.63348583 0.80820173 0.67222559 0.72149262 0.39148267 0.67999033 0.38766834 0.56196980 0.68112022 0.87490232 0.14026833 0.67071467 0.53746481 0.42324834 0.79339381 0.66650741 0.57762965 0.79544156 0.56567171 position of ions in cartesian coordinates (Angst): 6.49695741 7.76657757 0.68735788 6.49860935 9.75132450 4.81970362 0.74860617 7.76719047 2.09376860 0.75074272 9.69777149 3.44727952 6.53994871 13.69281619 4.71203393 0.79265214 13.60447511 3.34795820 6.50809596 11.59905542 0.70383875 6.46963348 5.79603991 4.78947190 0.75981230 11.60371493 2.09265204 0.72245822 5.77962727 3.40567409 2.64709666 16.64782782 5.64720288 6.49625647 7.78290309 6.11487779 6.50650058 9.70043353 10.17579191 0.74960751 7.78466833 7.51122146 0.75809723 9.75760008 8.80081974 6.50834646 13.59521281 10.28121005 0.75380290 13.69233980 8.91380891 6.51162880 11.74859422 6.10106949 6.46917952 5.77710351 10.21639337 0.75579830 11.75404264 7.51421774 0.72194969 5.79638536 8.83254582 2.66385602 7.76532772 0.68747958 2.66965921 9.74719734 4.81615334 4.58052162 7.76381322 2.09148866 4.58601821 9.69372462 3.44389461 2.72552842 13.65510041 4.69551816 4.63706634 13.59829222 3.33130079 2.67246053 11.59602336 0.71028995 2.63924084 5.79370889 4.78897078 4.59466717 11.59731981 2.08569127 4.55452846 5.77676794 3.40335784 2.66590122 7.78020231 6.11499613 2.67021869 9.70038059 10.17864297 4.58126058 7.78509812 7.51322093 4.58826181 9.75622132 8.80655331 2.66046686 13.58846895 10.29412828 4.57150001 13.64950256 8.93541570 2.67514583 11.73763912 6.10979327 2.63653086 5.77590356 10.21735345 4.59492335 11.74309843 7.50798589 4.55272181 5.79617085 8.83400246 4.62982041 16.66818020 8.02917811 2.79139529 15.02916832 5.61248170 0.85416828 14.93053113 2.30789920 2.55484965 4.49885778 5.86932206 0.63761490 4.47149409 2.34110110 2.76626431 14.90638083 0.49929359 0.86406319 15.10289796 8.04232317 2.55305993 4.46846077 0.44537855 0.63909940 4.50463772 7.74834385 6.45749505 15.08849697 5.60679431 4.70216705 14.91182875 2.28129655 6.38607734 4.50264202 5.87148442 4.47052863 4.46775746 2.33984701 6.60583474 14.92084234 0.48129529 4.53211137 15.04498454 8.04864259 6.38649260 4.47027134 0.44514533 4.47011628 4.50520832 7.74898520 0.08944240 15.02015828 1.65361285 7.14700784 4.41985979 6.52375688 1.39648740 4.38375856 1.68900561 2.00201591 15.02193845 1.14930779 0.12206667 15.74048935 8.02052781 7.14453366 4.38535208 1.09885601 1.40043520 4.42021309 7.09703829 7.20277421 15.72391740 5.61781515 3.92676455 15.01411089 1.64029776 3.31518197 4.41590738 6.52203375 5.22870946 4.38135485 1.68669034 5.83889598 15.02319970 1.13490518 3.31207910 4.38166839 1.09754275 5.23156335 4.42212724 7.09743981 3.51139526 18.36008281 6.93682945 3.59887430 17.32159008 6.86525065 6.19333068 17.02491974 7.81900311 2.99997085 17.22157110 4.20126259 4.30643077 17.25018692 9.48154392 1.07489024 16.98665388 5.82464589 3.24339435 20.09365031 7.22311409 4.42643377 20.14551204 6.13033140 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 2357 Maximum index for augmentation-charges 4212 (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) : 0.2088372E+04 (-0.1160596E+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 = 21723.61600576 -Hartree energ DENC = -35907.79718340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69591353 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00332155 eigenvalues EBANDS = -537.23358184 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.37182850 eV energy without entropy = 2088.36850694 energy(sigma->0) = 2088.37072131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229535E+04 (-0.2142051E+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 = 21723.61600576 -Hartree energ DENC = -35907.79718340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69591353 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00662598 eigenvalues EBANDS = -2766.77145586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.16274110 eV energy without entropy = -141.16936708 energy(sigma->0) = -141.16494976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3204919E+03 (-0.3169639E+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 = 21723.61600576 -Hartree energ DENC = -35907.79718340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69591353 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00828442 eigenvalues EBANDS = -3087.24848902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.65468466 eV energy without entropy = -461.64640024 energy(sigma->0) = -461.65192319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1346042E+02 (-0.1326414E+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 = 21723.61600576 -Hartree energ DENC = -35907.79718340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69591353 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02301559 eigenvalues EBANDS = -3100.69417757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.11510438 eV energy without entropy = -475.09208879 energy(sigma->0) = -475.10743251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.5295853E+00 (-0.5277413E+00) number of electron 325.9999976 magnetization augmentation part 12.3638917 magnetization Broyden mixing: rms(total) = 0.43457E+01 rms(broyden)= 0.43426E+01 rms(prec ) = 0.45533E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -35907.79718340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69591353 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01339820 eigenvalues EBANDS = -3101.23338027 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.64468969 eV energy without entropy = -475.63129149 energy(sigma->0) = -475.64022363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1730847E+02 (-0.2387142E+02) number of electron 325.9999930 magnetization augmentation part 7.8727193 magnetization Broyden mixing: rms(total) = 0.41159E+01 rms(broyden)= 0.41139E+01 rms(prec ) = 0.45143E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5390 0.5390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36292.17511899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.10884351 PAW double counting = 19954.57998294 -19286.24222144 entropy T*S EENTRO = 0.02841556 eigenvalues EBANDS = -2720.13399982 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.33621828 eV energy without entropy = -458.36463384 energy(sigma->0) = -458.34569014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1756 total energy-change (2. order) : 0.8259942E+01 (-0.4300171E+01) number of electron 325.9999993 magnetization augmentation part 9.4189875 magnetization Broyden mixing: rms(total) = 0.20017E+01 rms(broyden)= 0.19992E+01 rms(prec ) = 0.21002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7708 1.1541 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36333.77238625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46971445 PAW double counting = 23577.36998657 -22906.95820884 entropy T*S EENTRO = -0.02996246 eigenvalues EBANDS = -2670.65329985 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -450.07627641 eV energy without entropy = -450.04631395 energy(sigma->0) = -450.06628892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.4543439E+01 (-0.8322322E+00) number of electron 325.9999990 magnetization augmentation part 9.5266519 magnetization Broyden mixing: rms(total) = 0.11545E+01 rms(broyden)= 0.11543E+01 rms(prec ) = 0.12585E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1204 0.4262 0.9334 2.0016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36378.30906194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.03595247 PAW double counting = 29015.77062618 -28346.13468159 entropy T*S EENTRO = -0.00745072 eigenvalues EBANDS = -2625.38610147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53283712 eV energy without entropy = -445.52538639 energy(sigma->0) = -445.53035354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.1054906E+01 (-0.2614918E+01) number of electron 325.9999939 magnetization augmentation part 8.8895954 magnetization Broyden mixing: rms(total) = 0.99474E+00 rms(broyden)= 0.98674E+00 rms(prec ) = 0.10337E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9194 2.0097 0.9637 0.3956 0.3086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36414.00542847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.50444589 PAW double counting = 34722.31202908 -34053.75532684 entropy T*S EENTRO = 0.02717405 eigenvalues EBANDS = -2596.16851696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.58774328 eV energy without entropy = -446.61491734 energy(sigma->0) = -446.59680130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5120046E+00 (-0.1610220E+00) number of electron 325.9999940 magnetization augmentation part 8.8569677 magnetization Broyden mixing: rms(total) = 0.90198E+00 rms(broyden)= 0.90172E+00 rms(prec ) = 0.94895E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9677 1.7639 0.9710 0.4350 0.8342 0.8342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36414.36991140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.66096438 PAW double counting = 34877.63083544 -34208.87535037 entropy T*S EENTRO = 0.02940810 eigenvalues EBANDS = -2595.64956480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.07573868 eV energy without entropy = -446.10514678 energy(sigma->0) = -446.08554138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.1166256E+01 (-0.1821865E+00) number of electron 325.9999945 magnetization augmentation part 8.9646145 magnetization Broyden mixing: rms(total) = 0.57565E+00 rms(broyden)= 0.57540E+00 rms(prec ) = 0.61321E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 1.7542 1.7542 1.3020 0.8711 0.4422 0.5605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36408.17466654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.79749511 PAW double counting = 33959.00235651 -33289.54713849 entropy T*S EENTRO = 0.00326237 eigenvalues EBANDS = -2600.48867150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.90948257 eV energy without entropy = -444.91274494 energy(sigma->0) = -444.91057002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.4446154E-01 (-0.7058046E+00) number of electron 326.0000006 magnetization augmentation part 9.7499078 magnetization Broyden mixing: rms(total) = 0.13894E+01 rms(broyden)= 0.13785E+01 rms(prec ) = 0.15189E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 2.3499 1.0804 1.0804 0.8422 0.8422 0.4199 0.3551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36418.29860980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.83848526 PAW double counting = 33842.30541254 -33172.39751160 entropy T*S EENTRO = 0.01474742 eigenvalues EBANDS = -2590.91434788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.95394411 eV energy without entropy = -444.96869152 energy(sigma->0) = -444.95885991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.4386269E+00 (-0.6653614E+00) number of electron 325.9999946 magnetization augmentation part 9.0110170 magnetization Broyden mixing: rms(total) = 0.38114E+00 rms(broyden)= 0.35374E+00 rms(prec ) = 0.39267E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9228 2.3755 1.1241 1.1241 0.7563 0.7563 0.4463 0.5504 0.2493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36418.53088295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99637710 PAW double counting = 34684.60537270 -34015.00176428 entropy T*S EENTRO = 0.00347704 eigenvalues EBANDS = -2591.08577675 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.51531717 eV energy without entropy = -444.51879421 energy(sigma->0) = -444.51647618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3407561E-01 (-0.1532157E-01) number of electron 325.9999946 magnetization augmentation part 8.9899915 magnetization Broyden mixing: rms(total) = 0.34354E+00 rms(broyden)= 0.34235E+00 rms(prec ) = 0.38257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 2.3342 1.1795 1.1795 0.7928 0.7928 0.7245 0.7245 0.4156 0.3373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36421.30290710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93409944 PAW double counting = 34699.49614837 -34029.88756467 entropy T*S EENTRO = 0.01865578 eigenvalues EBANDS = -2588.30570457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54939278 eV energy without entropy = -444.56804857 energy(sigma->0) = -444.55561138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1456702E+00 (-0.2438450E-02) number of electron 325.9999951 magnetization augmentation part 9.0586008 magnetization Broyden mixing: rms(total) = 0.19200E+00 rms(broyden)= 0.19183E+00 rms(prec ) = 0.21609E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0597 2.4019 1.7371 1.7371 0.9170 0.9170 0.7893 0.7893 0.5627 0.4245 0.3211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36425.44105337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94285887 PAW double counting = 34686.68871392 -34017.03080785 entropy T*S EENTRO = -0.01890550 eigenvalues EBANDS = -2584.04240860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40372255 eV energy without entropy = -444.38481706 energy(sigma->0) = -444.39742072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1504462E-01 (-0.5127022E-02) number of electron 325.9999958 magnetization augmentation part 9.1456175 magnetization Broyden mixing: rms(total) = 0.45198E-01 rms(broyden)= 0.39884E-01 rms(prec ) = 0.43144E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 2.4720 1.8480 1.8480 0.9971 0.9971 0.7638 0.7638 0.7003 0.7003 0.4246 0.3205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36431.81829831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05885616 PAW double counting = 34777.56279938 -34107.91643386 entropy T*S EENTRO = -0.02516386 eigenvalues EBANDS = -2577.74831741 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38867793 eV energy without entropy = -444.36351407 energy(sigma->0) = -444.38028998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1891202E-01 (-0.1196280E-02) number of electron 325.9999957 magnetization augmentation part 9.1357651 magnetization Broyden mixing: rms(total) = 0.40441E-01 rms(broyden)= 0.40383E-01 rms(prec ) = 0.44306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1055 2.6368 1.8552 1.5451 1.5451 0.9011 0.9011 0.8248 0.8248 0.8729 0.6138 0.4248 0.3204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36434.75858066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15359226 PAW double counting = 34835.13461468 -34165.50753430 entropy T*S EENTRO = -0.02489056 eigenvalues EBANDS = -2574.90267135 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40758996 eV energy without entropy = -444.38269939 energy(sigma->0) = -444.39929310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.6813730E-02 (-0.1562799E-02) number of electron 325.9999960 magnetization augmentation part 9.1676264 magnetization Broyden mixing: rms(total) = 0.60565E-01 rms(broyden)= 0.59766E-01 rms(prec ) = 0.66049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0901 2.4862 2.2932 1.5160 1.5160 1.0301 1.0301 0.8345 0.8345 0.6657 0.6657 0.5535 0.4250 0.3203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36438.77755222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22781915 PAW double counting = 34879.43734820 -34209.81952667 entropy T*S EENTRO = -0.01894036 eigenvalues EBANDS = -2570.96143176 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41440369 eV energy without entropy = -444.39546333 energy(sigma->0) = -444.40809023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.1026434E-02 (-0.2179976E-03) number of electron 325.9999959 magnetization augmentation part 9.1535354 magnetization Broyden mixing: rms(total) = 0.21505E-01 rms(broyden)= 0.21424E-01 rms(prec ) = 0.23889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 2.6164 2.1094 2.1094 1.2892 1.2892 0.8549 0.8549 0.8559 0.8559 0.7589 0.7589 0.4250 0.3203 0.5576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36439.48906344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24605780 PAW double counting = 34886.44563303 -34216.84029230 entropy T*S EENTRO = -0.01962324 eigenvalues EBANDS = -2570.25396908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41337725 eV energy without entropy = -444.39375402 energy(sigma->0) = -444.40683617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.1397319E-02 (-0.1604400E-03) number of electron 325.9999957 magnetization augmentation part 9.1316494 magnetization Broyden mixing: rms(total) = 0.28112E-01 rms(broyden)= 0.27697E-01 rms(prec ) = 0.30474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1570 2.8642 2.3736 1.6419 1.6419 1.2727 1.2727 1.0145 1.0145 0.8010 0.8010 0.6693 0.6693 0.5724 0.4249 0.3203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36440.30997192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28647344 PAW double counting = 34906.35420318 -34236.76484193 entropy T*S EENTRO = -0.02357634 eigenvalues EBANDS = -2569.45494096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41477457 eV energy without entropy = -444.39119823 energy(sigma->0) = -444.40691579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1013972E-02 (-0.8401692E-04) number of electron 325.9999959 magnetization augmentation part 9.1518185 magnetization Broyden mixing: rms(total) = 0.20540E-01 rms(broyden)= 0.20184E-01 rms(prec ) = 0.22735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 2.4724 2.4724 1.7062 1.7062 1.6720 1.6720 1.0260 0.9102 0.9102 0.8031 0.8031 0.3203 0.4249 0.6222 0.6222 0.5823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36441.50961141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28073095 PAW double counting = 34890.70017361 -34221.10052373 entropy T*S EENTRO = -0.01949927 eigenvalues EBANDS = -2568.26493867 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41578854 eV energy without entropy = -444.39628928 energy(sigma->0) = -444.40928879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2917459E-03 (-0.2799334E-04) number of electron 325.9999959 magnetization augmentation part 9.1500302 magnetization Broyden mixing: rms(total) = 0.14695E-01 rms(broyden)= 0.14694E-01 rms(prec ) = 0.16239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 3.1349 2.5357 1.9264 1.9264 1.2895 1.2895 1.1532 1.0424 1.0424 0.7934 0.7934 0.8324 0.3203 0.4249 0.6482 0.6482 0.5839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36441.78245181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27924313 PAW double counting = 34882.51476196 -34212.91292410 entropy T*S EENTRO = -0.02011169 eigenvalues EBANDS = -2567.99247774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41608029 eV energy without entropy = -444.39596860 energy(sigma->0) = -444.40937639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.3880378E-03 (-0.2064969E-04) number of electron 325.9999958 magnetization augmentation part 9.1443679 magnetization Broyden mixing: rms(total) = 0.32038E-02 rms(broyden)= 0.29992E-02 rms(prec ) = 0.34042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1761 2.8550 2.4429 1.9552 1.9552 1.4209 1.4209 1.2019 0.9663 0.9663 0.7928 0.7928 0.8898 0.8898 0.3203 0.4249 0.6464 0.6464 0.5821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36442.41480786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29363577 PAW double counting = 34890.36114812 -34220.76674425 entropy T*S EENTRO = -0.02106625 eigenvalues EBANDS = -2567.36651382 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41646833 eV energy without entropy = -444.39540208 energy(sigma->0) = -444.40944624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3523464E-03 (-0.9137797E-05) number of electron 325.9999958 magnetization augmentation part 9.1411175 magnetization Broyden mixing: rms(total) = 0.48077E-02 rms(broyden)= 0.47246E-02 rms(prec ) = 0.52918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 2.8600 2.8600 1.7988 1.7988 1.6047 1.6047 1.0839 1.0839 0.9747 0.9747 0.8001 0.8001 0.8917 0.8917 0.3203 0.4249 0.6469 0.6469 0.5832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36442.56541915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29637117 PAW double counting = 34893.22654414 -34223.63369761 entropy T*S EENTRO = -0.02169078 eigenvalues EBANDS = -2567.21680842 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41682067 eV energy without entropy = -444.39512990 energy(sigma->0) = -444.40959042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3570885E-03 (-0.2947891E-05) number of electron 325.9999958 magnetization augmentation part 9.1412416 magnetization Broyden mixing: rms(total) = 0.39752E-02 rms(broyden)= 0.39738E-02 rms(prec ) = 0.44325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2950 4.1689 2.8628 2.2567 1.9211 1.9211 1.2790 1.2790 1.3296 1.0399 1.0399 0.7982 0.7982 0.8600 0.8600 0.8743 0.3203 0.4249 0.6421 0.6421 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36443.02881409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29918810 PAW double counting = 34892.61735894 -34223.02397597 entropy T*S EENTRO = -0.02160679 eigenvalues EBANDS = -2566.75720792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41717776 eV energy without entropy = -444.39557097 energy(sigma->0) = -444.40997550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.2692458E-03 (-0.6770788E-05) number of electron 325.9999958 magnetization augmentation part 9.1426630 magnetization Broyden mixing: rms(total) = 0.10553E-02 rms(broyden)= 0.10114E-02 rms(prec ) = 0.10878E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3186 4.9782 2.7421 2.3457 1.9172 1.9172 1.3701 1.3701 1.0966 1.0966 1.1477 0.9204 0.9204 0.8004 0.8004 0.8250 0.8250 0.3203 0.4249 0.6444 0.6444 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36443.48384447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29916563 PAW double counting = 34890.47939908 -34220.88381195 entropy T*S EENTRO = -0.02135218 eigenvalues EBANDS = -2566.30488308 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41744701 eV energy without entropy = -444.39609482 energy(sigma->0) = -444.41032961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1288 total energy-change (2. order) :-0.4664004E-04 (-0.9810934E-06) number of electron 325.9999958 magnetization augmentation part 9.1431761 magnetization Broyden mixing: rms(total) = 0.49300E-03 rms(broyden)= 0.48008E-03 rms(prec ) = 0.54381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 5.2913 2.7356 2.7356 1.9877 1.9877 1.4830 1.4830 1.1876 1.1876 0.9970 0.9970 0.7968 0.7968 0.8984 0.8984 0.8461 0.8461 0.3203 0.4249 0.6440 0.6440 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36443.55824013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29850339 PAW double counting = 34889.66302519 -34220.06744814 entropy T*S EENTRO = -0.02132029 eigenvalues EBANDS = -2566.22989364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41749365 eV energy without entropy = -444.39617336 energy(sigma->0) = -444.41038689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2479568E-04 (-0.1158593E-05) number of electron 325.9999958 magnetization augmentation part 9.1428977 magnetization Broyden mixing: rms(total) = 0.95407E-03 rms(broyden)= 0.95021E-03 rms(prec ) = 0.10299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 5.6052 2.6398 2.6398 2.0530 2.0530 1.5060 1.5060 1.1641 1.1641 1.0327 1.0327 1.0535 0.9036 0.9036 0.7968 0.7968 0.3203 0.4249 0.8180 0.8180 0.5828 0.6448 0.6448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36443.59634770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29891541 PAW double counting = 34890.08665840 -34220.49147592 entropy T*S EENTRO = -0.02142094 eigenvalues EBANDS = -2566.19172766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41751844 eV energy without entropy = -444.39609751 energy(sigma->0) = -444.41037813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.1628882E-04 (-0.1995069E-06) number of electron 325.9999958 magnetization augmentation part 9.1432436 magnetization Broyden mixing: rms(total) = 0.33541E-03 rms(broyden)= 0.32770E-03 rms(prec ) = 0.36323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4269 6.6051 2.7918 2.7918 2.3829 1.8653 1.8653 1.4586 1.4586 1.1461 1.1461 0.9990 0.9990 0.7970 0.7970 0.3203 0.4249 0.6444 0.6444 0.9686 0.9686 0.8791 0.8791 0.8289 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36443.64104239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29885569 PAW double counting = 34889.83675970 -34220.24112236 entropy T*S EENTRO = -0.02133533 eigenvalues EBANDS = -2566.14753001 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41753473 eV energy without entropy = -444.39619940 energy(sigma->0) = -444.41042295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.1936896E-04 (-0.3557397E-06) number of electron 325.9999958 magnetization augmentation part 9.1436030 magnetization Broyden mixing: rms(total) = 0.84965E-03 rms(broyden)= 0.84547E-03 rms(prec ) = 0.94360E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4146 6.6673 2.7793 2.7793 2.4602 1.8690 1.8690 1.4392 1.4392 1.1207 1.1207 1.0522 1.0522 0.3203 1.0298 1.0298 0.7970 0.7970 0.9035 0.9035 0.4249 0.6444 0.6444 0.8202 0.8202 0.5828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36443.67788212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29829020 PAW double counting = 34889.10318406 -34219.50685222 entropy T*S EENTRO = -0.02126438 eigenvalues EBANDS = -2566.11090960 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41755410 eV energy without entropy = -444.39628972 energy(sigma->0) = -444.41046597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6346367E-05 (-0.6180658E-07) number of electron 325.9999958 magnetization augmentation part 9.1436030 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21723.61600576 -Hartree energ DENC = -36443.68520220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29858793 PAW double counting = 34889.30448796 -34219.70844887 entropy T*S EENTRO = -0.02131786 eigenvalues EBANDS = -2566.10354738 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41756045 eV energy without entropy = -444.39624258 energy(sigma->0) = -444.41045449 -------------------------------------------------------------------------------------------------------- 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 -89.5587 2 -89.6092 3 -89.5601 4 -89.5725 5 -89.7005 6 -89.7244 7 -89.4370 8 -89.9058 9 -89.4422 10 -89.8980 11 -90.5594 12 -89.5342 13 -89.5734 14 -89.5360 15 -89.6135 16 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49696 7.76658 0.68736 0.002209 -0.001394 0.002331 6.49861 9.75132 4.81970 0.002118 0.001646 0.005142 0.74861 7.76719 2.09377 0.000218 0.000961 -0.000867 0.75074 9.69777 3.44728 0.001570 0.007231 -0.002626 6.53995 13.69282 4.71203 0.003985 0.020021 0.016738 0.79265 13.60448 3.34796 -0.014002 -0.003828 -0.017419 6.50810 11.59906 0.70384 0.010927 0.019682 -0.008585 6.46963 5.79604 4.78947 -0.000739 -0.000845 0.004610 0.75981 11.60371 2.09265 -0.002858 0.009275 0.004259 0.72246 5.77963 3.40567 0.001764 -0.001000 -0.004662 2.64710 16.64783 5.64720 0.007195 -0.097134 0.006230 6.49626 7.78290 6.11488 0.000178 0.002317 0.000518 6.50650 9.70043 10.17579 -0.001039 0.005740 0.003417 0.74961 7.78467 7.51122 0.002199 0.005290 -0.000791 0.75810 9.75760 8.80082 0.001026 0.008898 -0.004427 6.50835 13.59521 10.28121 0.022765 0.007322 0.015407 0.75380 13.69234 8.91381 0.002475 0.043404 -0.021650 6.51163 11.74859 6.10107 -0.000212 -0.001881 0.020097 6.46918 5.77710 10.21639 0.000139 -0.000540 0.004780 0.75580 11.75404 7.51422 0.003928 -0.014031 -0.025409 0.72195 5.79639 8.83255 0.000631 -0.000935 -0.004231 2.66386 7.76533 0.68748 0.002899 -0.000334 0.006161 2.66966 9.74720 4.81615 -0.006234 0.012514 0.011480 4.58052 7.76381 2.09149 -0.001520 0.000717 -0.000251 4.58602 9.69372 3.44389 -0.002981 0.009727 -0.004277 2.72553 13.65510 4.69552 -0.013301 -0.048716 -0.028722 4.63707 13.59829 3.33130 0.020884 -0.018911 -0.025465 2.67246 11.59602 0.71029 -0.006300 0.001553 0.005116 2.63924 5.79371 4.78897 0.000463 0.002323 0.005453 4.59467 11.59732 2.08569 0.005511 0.010021 -0.006425 4.55453 5.77677 3.40336 0.000354 -0.001199 -0.002390 2.66590 7.78020 6.11500 0.003932 0.009915 -0.003204 2.67022 9.70038 10.17864 0.001228 -0.000095 0.000957 4.58126 7.78510 7.51322 0.000094 0.002370 0.001205 4.58826 9.75622 8.80655 -0.001352 -0.004617 -0.001381 2.66047 13.58847 10.29413 0.009164 -0.005015 0.030345 4.57150 13.64950 8.93542 0.016475 0.019094 -0.000278 2.67515 11.73764 6.10979 -0.000653 -0.016037 0.015288 2.63653 5.77590 10.21735 0.000215 -0.001290 0.003858 4.59492 11.74310 7.50799 -0.005185 -0.024901 -0.024645 4.55272 5.79617 8.83400 0.002401 -0.000336 -0.004353 4.62982 16.66818 8.02918 0.062733 -0.120648 0.053138 2.79140 15.02917 5.61248 -0.057860 -0.015837 0.022109 0.85417 14.93053 2.30790 -0.008064 0.006680 -0.003682 2.55485 4.49886 5.86932 0.004419 -0.000973 0.000506 0.63761 4.47149 2.34110 0.004258 -0.002439 -0.001087 2.76626 14.90638 0.49929 -0.019850 0.002366 0.007936 0.86406 15.10290 8.04232 -0.044485 -0.044884 0.035998 2.55306 4.46846 0.44538 0.003984 -0.002284 0.000285 0.63910 4.50464 7.74834 0.004236 -0.003217 -0.001179 6.45750 15.08850 5.60679 0.011554 -0.005812 -0.010897 4.70217 14.91183 2.28130 -0.009733 0.013457 -0.004666 6.38608 4.50264 5.87148 0.003634 -0.003317 0.000206 4.47053 4.46776 2.33985 0.003317 -0.002350 -0.000197 6.60583 14.92084 0.48130 -0.021605 0.008125 0.003384 4.53211 15.04498 8.04864 0.015384 -0.017786 0.022751 6.38649 4.47027 0.44515 0.003720 -0.002826 -0.000010 4.47012 4.50521 7.74899 0.004039 -0.003094 -0.000904 0.08944 15.02016 1.65361 0.008077 -0.008983 0.014698 7.14701 4.41986 6.52376 -0.000208 0.001204 -0.003032 1.39649 4.38376 1.68901 -0.000924 0.001969 0.001072 2.00202 15.02194 1.14931 0.015408 -0.001449 -0.006839 0.12207 15.74049 8.02053 -0.014736 -0.010466 0.012346 7.14453 4.38535 1.09886 -0.000744 0.002203 -0.003146 1.40044 4.42021 7.09704 -0.000188 0.001033 0.001340 7.20277 15.72392 5.61782 -0.021416 -0.012813 -0.014453 3.92676 15.01411 1.64030 0.006828 -0.003619 0.014470 3.31518 4.41591 6.52203 0.000310 0.003055 -0.002620 5.22871 4.38135 1.68669 -0.000572 0.003223 0.002810 5.83890 15.02320 1.13491 0.012857 -0.002782 -0.011751 3.31208 4.38167 1.09754 -0.000853 0.002567 -0.001885 5.23156 4.42213 7.09744 -0.000281 0.001106 0.002201 3.51140 18.36008 6.93683 -0.001401 -0.115050 -0.004095 3.59887 17.32159 6.86525 -0.038105 0.226465 0.044377 6.19333 17.02492 7.81900 -0.074281 -0.004721 -0.000079 2.99997 17.22157 4.20126 -0.010160 0.062795 -0.038707 4.30643 17.25019 9.48154 0.009568 0.007878 -0.022403 1.07489 16.98665 5.82465 0.043349 -0.010568 -0.051578 3.24339 20.09365 7.22311 -0.103393 0.010886 0.091874 4.42643 20.14551 6.13033 0.140614 0.083921 -0.119628 ----------------------------------------------------------------------------------- total drift: -0.024484 -0.038737 -0.026026 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4175604479 eV energy without entropy= -444.3962425846 energy(sigma->0) = -444.41045449 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.927 0.150 1.787 7 0.725 0.939 0.059 1.723 8 0.706 0.916 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.956 0.486 2.070 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.928 0.151 1.788 17 0.705 0.924 0.161 1.790 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.919 0.166 1.789 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.710 0.930 0.152 1.792 37 0.704 0.919 0.165 1.788 38 0.724 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.954 0.484 2.066 43 1.236 2.976 0.005 4.217 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.245 2.939 0.010 4.194 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.194 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 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 0.137 0.006 0.000 0.143 63 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.144 0.004 0.000 0.149 74 0.959 2.264 0.008 3.231 75 1.472 3.753 0.005 5.230 76 1.474 3.751 0.006 5.231 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.230 79 1.504 3.557 0.004 5.064 80 1.506 3.545 0.004 5.055 -------------------------------------------------- tot 61.82 110.39 5.00 177.21 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 803.158 User time (sec): 801.175 System time (sec): 1.984 Elapsed time (sec): 803.259 Maximum memory used (kb): 1596076. Average memory used (kb): N/A Minor page faults: 180843 Major page faults: 0 Voluntary context switches: 8469