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 14:55:44 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.857 0.541 0.437- 51 1.67 6 2.35 27 2.36 18 2.38 6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.36 9 2.36 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 28 2.36 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.322 0.657 0.522- 76 1.59 43 1.60 78 1.61 74 1.74 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.100 0.542 0.825- 48 1.67 16 2.34 36 2.35 20 2.41 18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.691- 18 2.37 38 2.37 15 2.39 17 2.41 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.540 0.432- 43 1.67 27 2.35 6 2.35 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.601 0.460 0.196- 25 2.34 7 2.36 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.69 28 2.35 37 2.35 17 2.35 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.659 0.742- 75 1.59 77 1.59 56 1.60 74 1.78 43 0.355 0.595 0.518- 11 1.60 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.132 0.603 0.770- 63 0.95 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.859 0.593 0.533- 66 0.97 5 1.67 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.744- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.061 0.623 0.716- 48 0.95 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.946 0.621 0.525- 51 0.97 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.436 0.751 0.653- 79 0.96 74 0.467 0.686 0.625- 80 1.60 11 1.74 42 1.78 75 0.798 0.679 0.720- 42 1.59 76 0.314 0.677 0.384- 11 1.59 77 0.546 0.681 0.873- 42 1.59 78 0.127 0.668 0.572- 11 1.61 79 0.433 0.789 0.664- 73 0.96 80 0.583 0.707 0.512- 74 1.60 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) 0.848953160 0.307559540 0.062960550 0.849462110 0.385209730 0.444293920 0.098876280 0.307301590 0.192481720 0.098854400 0.383437500 0.317751850 0.857106310 0.541339960 0.436695400 0.103090090 0.537522930 0.307004160 0.847912140 0.458855200 0.066302940 0.845316400 0.229669730 0.442027520 0.099417370 0.458536350 0.191724140 0.095136150 0.228915940 0.313976550 0.322250770 0.656855670 0.522211820 0.849371860 0.307928850 0.564994240 0.849322800 0.384243070 0.939032610 0.099109440 0.308765570 0.693986460 0.099940510 0.387067130 0.813116400 0.850067810 0.537231890 0.948691840 0.100192870 0.541902420 0.824733330 0.850833610 0.464076830 0.561750160 0.845360450 0.228906590 0.942491930 0.099778310 0.465694790 0.691426430 0.095472050 0.229943580 0.815020920 0.349028400 0.307544740 0.063076060 0.349527870 0.384972230 0.443518200 0.599048220 0.307695430 0.192503420 0.600043070 0.383652450 0.318288900 0.353849850 0.539813350 0.432492420 0.606802780 0.539585790 0.310425500 0.352237390 0.458839690 0.067925850 0.345157780 0.229415890 0.441857290 0.601293590 0.459783680 0.195991650 0.595295570 0.229257830 0.314029030 0.348710810 0.307703660 0.564839670 0.350278090 0.384361490 0.939657070 0.598976510 0.308278830 0.693299060 0.599693370 0.386351450 0.812356120 0.349278030 0.536751480 0.950818440 0.598084560 0.539493600 0.824703980 0.350440300 0.463721880 0.562916570 0.345399060 0.228899470 0.942659650 0.601059130 0.464671320 0.691404420 0.595307880 0.229619180 0.814898720 0.604006020 0.659216820 0.741782900 0.355413040 0.594598090 0.517728170 0.111905840 0.589898330 0.210815320 0.334362640 0.177961780 0.540718420 0.084041370 0.177143490 0.215999710 0.363936070 0.589154910 0.046441080 0.131595830 0.602687610 0.770482740 0.334194980 0.177277430 0.041037520 0.084395020 0.179185690 0.714243730 0.858806140 0.593167540 0.532585150 0.613937830 0.591056320 0.212062360 0.834145720 0.178292060 0.541087860 0.584430690 0.177524200 0.215929460 0.862048020 0.589842810 0.043912980 0.593770710 0.595981890 0.743509710 0.834315910 0.177303470 0.040910970 0.584237030 0.178703350 0.714558870 0.012553850 0.593553350 0.150100290 0.933336620 0.175130530 0.601316850 0.183043750 0.173726610 0.155838900 0.263224880 0.593590450 0.105576500 0.060992890 0.623387480 0.716496410 0.933264340 0.173862560 0.101127380 0.183866740 0.175625730 0.654369200 0.945604330 0.620981410 0.524705370 0.514056280 0.594107820 0.151264700 0.433422520 0.174689730 0.600985050 0.683371960 0.174047610 0.155730910 0.763125500 0.593861870 0.104503680 0.433214700 0.173924330 0.101207980 0.683572770 0.175377870 0.654476800 0.436278760 0.751067750 0.652715190 0.467433150 0.686072830 0.625169980 0.798172380 0.678916530 0.719649270 0.313903030 0.677133650 0.383897850 0.546140450 0.681085690 0.872831210 0.127321360 0.668366840 0.572051430 0.432526350 0.788703420 0.664418050 0.582736000 0.706846210 0.511674500 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) 0.84895316 0.30755954 0.06296055 0.84946211 0.38520973 0.44429392 0.09887628 0.30730159 0.19248172 0.09885440 0.38343750 0.31775185 0.85710631 0.54133996 0.43669540 0.10309009 0.53752293 0.30700416 0.84791214 0.45885520 0.06630294 0.84531640 0.22966973 0.44202752 0.09941737 0.45853635 0.19172414 0.09513615 0.22891594 0.31397655 0.32225077 0.65685567 0.52221182 0.84937186 0.30792885 0.56499424 0.84932280 0.38424307 0.93903261 0.09910944 0.30876557 0.69398646 0.09994051 0.38706713 0.81311640 0.85006781 0.53723189 0.94869184 0.10019287 0.54190242 0.82473333 0.85083361 0.46407683 0.56175016 0.84536045 0.22890659 0.94249193 0.09977831 0.46569479 0.69142643 0.09547205 0.22994358 0.81502092 0.34902840 0.30754474 0.06307606 0.34952787 0.38497223 0.44351820 0.59904822 0.30769543 0.19250342 0.60004307 0.38365245 0.31828890 0.35384985 0.53981335 0.43249242 0.60680278 0.53958579 0.31042550 0.35223739 0.45883969 0.06792585 0.34515778 0.22941589 0.44185729 0.60129359 0.45978368 0.19599165 0.59529557 0.22925783 0.31402903 0.34871081 0.30770366 0.56483967 0.35027809 0.38436149 0.93965707 0.59897651 0.30827883 0.69329906 0.59969337 0.38635145 0.81235612 0.34927803 0.53675148 0.95081844 0.59808456 0.53949360 0.82470398 0.35044030 0.46372188 0.56291657 0.34539906 0.22889947 0.94265965 0.60105913 0.46467132 0.69140442 0.59530788 0.22961918 0.81489872 0.60400602 0.65921682 0.74178290 0.35541304 0.59459809 0.51772817 0.11190584 0.58989833 0.21081532 0.33436264 0.17796178 0.54071842 0.08404137 0.17714349 0.21599971 0.36393607 0.58915491 0.04644108 0.13159583 0.60268761 0.77048274 0.33419498 0.17727743 0.04103752 0.08439502 0.17918569 0.71424373 0.85880614 0.59316754 0.53258515 0.61393783 0.59105632 0.21206236 0.83414572 0.17829206 0.54108786 0.58443069 0.17752420 0.21592946 0.86204802 0.58984281 0.04391298 0.59377071 0.59598189 0.74350971 0.83431591 0.17730347 0.04091097 0.58423703 0.17870335 0.71455887 0.01255385 0.59355335 0.15010029 0.93333662 0.17513053 0.60131685 0.18304375 0.17372661 0.15583890 0.26322488 0.59359045 0.10557650 0.06099289 0.62338748 0.71649641 0.93326434 0.17386256 0.10112738 0.18386674 0.17562573 0.65436920 0.94560433 0.62098141 0.52470537 0.51405628 0.59410782 0.15126470 0.43342252 0.17468973 0.60098505 0.68337196 0.17404761 0.15573091 0.76312550 0.59386187 0.10450368 0.43321470 0.17392433 0.10120798 0.68357277 0.17537787 0.65447680 0.43627876 0.75106775 0.65271519 0.46743315 0.68607283 0.62516998 0.79817238 0.67891653 0.71964927 0.31390303 0.67713365 0.38389785 0.54614045 0.68108569 0.87283121 0.12732136 0.66836684 0.57205143 0.43252635 0.78870342 0.66441805 0.58273600 0.70684621 0.51167450 position of ions in cartesian coordinates (Angst): 6.50561296 7.78931442 0.68231985 6.50951310 9.75589866 4.81492873 0.75769882 7.78278153 2.08597444 0.75753115 9.71101481 3.44355941 6.56809136 13.71008409 4.73258159 0.78998967 13.61341323 3.32708390 6.49763552 11.62105857 0.71854220 6.47774410 5.81666152 4.79036716 0.76184525 11.61298331 2.07776435 0.72903783 5.79757088 3.40264551 2.46943988 16.63565807 5.65934527 6.50882150 7.79866764 6.12298948 6.50844555 9.73141684 10.17654054 0.75948555 7.81985858 7.52091170 0.76585412 9.80293955 8.81195384 6.51415463 13.60604229 10.28122013 0.76778798 13.72432907 8.93784953 6.52002304 11.75330261 6.08783254 6.47808166 5.79733408 10.21403009 0.76461117 11.79427939 7.49316799 0.73161187 5.82359710 8.83259362 2.67463953 7.78893959 0.68357166 2.67846702 9.74988369 4.80652205 4.59056641 7.79275600 2.08620961 4.59819005 9.71645868 3.44937956 2.71158679 13.67142086 4.68703280 4.64999038 13.66565763 3.36416185 2.69923034 11.62066576 0.73613010 2.64497858 5.81023271 4.78852233 4.60777291 11.64457344 2.12401247 4.56180948 5.80622965 3.40321425 2.67220581 7.79296443 6.12131436 2.68421603 9.73441597 10.18330798 4.59001689 7.80753130 7.51346217 4.59551026 9.78481409 8.80371449 2.67655247 13.59387533 10.30426665 4.58318179 13.66332281 8.93753145 2.68545906 11.74431308 6.10047323 2.64682754 5.79715376 10.21584772 4.60597622 11.76835878 7.49292946 4.56190382 5.81538128 8.83126930 4.62855853 16.69545703 8.03889415 2.72356567 15.05891015 5.61075479 0.85754564 14.93988309 2.28466043 2.56225435 4.50709563 5.85990610 0.64401742 4.48637146 2.34084502 2.78887850 14.92105508 0.50329406 1.00843200 15.26378695 8.34992178 2.56096955 4.48976365 0.44473427 0.64672748 4.53809262 7.74044501 6.58111733 15.02267975 5.77176374 4.70466699 14.96921057 2.29817493 6.39214207 4.51546037 5.86390982 4.47855082 4.49601339 2.34008370 6.60596018 14.93847697 0.47589638 4.55012433 15.09395654 8.05760804 6.39344625 4.49042314 0.44336282 4.47706678 4.52587678 7.74386026 0.09620141 15.03245085 1.62667587 7.15225185 4.43539083 6.51662705 1.40268256 4.39983487 1.68886668 2.01711858 15.03339045 1.14415998 0.46739462 15.78803600 7.76485788 7.15169796 4.40327797 1.09594371 1.40898922 4.44793236 7.09156916 7.24626054 15.72709939 5.68636852 3.93926468 15.04649347 1.63929488 3.32136011 4.42422704 6.51303124 5.23674767 4.40796458 1.68769636 5.84790702 15.04026449 1.13253355 3.31976757 4.40484237 1.09681719 5.23828649 4.44165501 7.09273525 3.34324777 19.02169205 7.07364422 3.58198697 17.37561771 6.77512962 6.11647477 17.19437582 7.79902625 2.40547031 17.14922225 4.16040081 4.18512888 17.24931240 9.45909876 0.97567631 16.92719226 6.19947008 3.31449267 19.97486056 7.20047116 4.46556424 17.90172848 5.54514959 -------------------------------------------------------------------------------------------------------- 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 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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 2367 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) : 0.2095684E+04 (-0.1161222E+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 = 23408.75301153 -Hartree energ DENC = -37583.70317131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31314817 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00642872 eigenvalues EBANDS = -539.76038369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.68352886 eV energy without entropy = 2095.68995758 energy(sigma->0) = 2095.68567177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2235519E+04 (-0.2148669E+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 = 23408.75301153 -Hartree energ DENC = -37583.70317131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31314817 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00357726 eigenvalues EBANDS = -2775.28964336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.83572483 eV energy without entropy = -139.83930209 energy(sigma->0) = -139.83691725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3219382E+03 (-0.3187042E+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 = 23408.75301153 -Hartree energ DENC = -37583.70317131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31314817 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00321865 eigenvalues EBANDS = -3097.22749860 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.77393867 eV energy without entropy = -461.77715732 energy(sigma->0) = -461.77501156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1282805E+02 (-0.1277741E+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 = 23408.75301153 -Hartree energ DENC = -37583.70317131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31314817 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02078365 eigenvalues EBANDS = -3110.07311293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.60198801 eV energy without entropy = -474.62277166 energy(sigma->0) = -474.60891589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4309079E+00 (-0.4304931E+00) number of electron 325.9999875 magnetization augmentation part 11.8151666 magnetization Broyden mixing: rms(total) = 0.42255E+01 rms(broyden)= 0.42213E+01 rms(prec ) = 0.43794E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -37583.70317131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.31314817 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01858314 eigenvalues EBANDS = -3110.50182028 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.03289586 eV energy without entropy = -475.05147901 energy(sigma->0) = -475.03909024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2945013E+02 (-0.1254187E+02) number of electron 325.9999885 magnetization augmentation part 9.5050560 magnetization Broyden mixing: rms(total) = 0.24824E+01 rms(broyden)= 0.24815E+01 rms(prec ) = 0.25093E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0763 1.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -37976.65689902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.12015857 PAW double counting = 19909.25058609 -19239.76268251 entropy T*S EENTRO = 0.00723407 eigenvalues EBANDS = -2707.17604461 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58276168 eV energy without entropy = -445.58999574 energy(sigma->0) = -445.58517303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1573471E+00 (-0.1625787E+01) number of electron 325.9999886 magnetization augmentation part 8.9359728 magnetization Broyden mixing: rms(total) = 0.10458E+01 rms(broyden)= 0.10456E+01 rms(prec ) = 0.10704E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1995 1.1995 1.1995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38047.12266942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09332343 PAW double counting = 28318.83494032 -27649.47078779 entropy T*S EENTRO = 0.00114898 eigenvalues EBANDS = -2642.71095000 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74010875 eV energy without entropy = -445.74125773 energy(sigma->0) = -445.74049174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) : 0.4864948E+00 (-0.1954920E+00) number of electron 325.9999885 magnetization augmentation part 9.1792719 magnetization Broyden mixing: rms(total) = 0.44483E+00 rms(broyden)= 0.44478E+00 rms(prec ) = 0.45831E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4741 1.0409 1.0409 2.3404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38061.27314952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.95941461 PAW double counting = 31611.31275198 -30941.66866413 entropy T*S EENTRO = -0.00719122 eigenvalues EBANDS = -2630.21166141 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.25361393 eV energy without entropy = -445.24642272 energy(sigma->0) = -445.25121686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.4222113E-01 (-0.5806822E-01) number of electron 325.9999886 magnetization augmentation part 9.2184391 magnetization Broyden mixing: rms(total) = 0.97019E-01 rms(broyden)= 0.96972E-01 rms(prec ) = 0.10295E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 2.4695 1.0812 1.0812 1.0870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38109.97309884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23863637 PAW double counting = 34685.65505078 -34016.29082186 entropy T*S EENTRO = -0.00040805 eigenvalues EBANDS = -2585.47563694 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21139280 eV energy without entropy = -445.21098476 energy(sigma->0) = -445.21125679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1493624E-01 (-0.1184022E-01) number of electron 325.9999885 magnetization augmentation part 9.2124125 magnetization Broyden mixing: rms(total) = 0.11218E+00 rms(broyden)= 0.11171E+00 rms(prec ) = 0.12750E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2244 2.4610 1.1563 1.0676 1.0676 0.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38118.63279096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83968077 PAW double counting = 35026.29726569 -34356.87368263 entropy T*S EENTRO = -0.02883948 eigenvalues EBANDS = -2577.46284816 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22632904 eV energy without entropy = -445.19748956 energy(sigma->0) = -445.21671588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.8773301E-02 (-0.2284558E-02) number of electron 325.9999885 magnetization augmentation part 9.1686464 magnetization Broyden mixing: rms(total) = 0.55108E-01 rms(broyden)= 0.54281E-01 rms(prec ) = 0.60198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2324 2.4880 1.7074 1.0235 1.0235 0.8868 0.2653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38119.33247870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91637828 PAW double counting = 35008.95230646 -34339.51090073 entropy T*S EENTRO = 0.00250621 eigenvalues EBANDS = -2576.88025300 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.21755574 eV energy without entropy = -445.22006195 energy(sigma->0) = -445.21839114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2676596E-02 (-0.8627072E-03) number of electron 325.9999885 magnetization augmentation part 9.1785295 magnetization Broyden mixing: rms(total) = 0.23561E-01 rms(broyden)= 0.23555E-01 rms(prec ) = 0.27450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 2.4686 2.2337 1.0392 1.0392 0.9441 0.9441 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38119.51043198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90780437 PAW double counting = 34950.21152738 -34280.68227309 entropy T*S EENTRO = -0.00500211 eigenvalues EBANDS = -2576.77674263 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22023234 eV energy without entropy = -445.21523022 energy(sigma->0) = -445.21856497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2510092E-02 (-0.7374149E-03) number of electron 325.9999885 magnetization augmentation part 9.1907290 magnetization Broyden mixing: rms(total) = 0.11334E-01 rms(broyden)= 0.11297E-01 rms(prec ) = 0.14431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2326 2.5401 2.2105 1.0230 1.0230 1.0625 0.8637 0.8637 0.2746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38120.12402355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93643558 PAW double counting = 34875.87541376 -34206.30329680 entropy T*S EENTRO = -0.00812242 eigenvalues EBANDS = -2576.23403473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22274243 eV energy without entropy = -445.21462001 energy(sigma->0) = -445.22003495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1296756E-02 (-0.1340905E-03) number of electron 325.9999885 magnetization augmentation part 9.1894911 magnetization Broyden mixing: rms(total) = 0.71458E-02 rms(broyden)= 0.71405E-02 rms(prec ) = 0.10344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2948 2.7357 2.3911 1.0342 1.0342 1.1100 1.0014 1.0360 1.0360 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38120.91212202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99111431 PAW double counting = 34870.42934263 -34200.86305154 entropy T*S EENTRO = -0.00717133 eigenvalues EBANDS = -2575.49703695 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22403918 eV energy without entropy = -445.21686786 energy(sigma->0) = -445.22164874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1974710E-02 (-0.6885696E-04) number of electron 325.9999885 magnetization augmentation part 9.1895252 magnetization Broyden mixing: rms(total) = 0.42629E-02 rms(broyden)= 0.42552E-02 rms(prec ) = 0.68744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3387 2.8378 2.4077 2.0941 0.9668 0.9668 0.9330 0.9330 0.9868 0.9868 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.48912461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02746171 PAW double counting = 34860.59301965 -34191.01686511 entropy T*S EENTRO = -0.00803032 eigenvalues EBANDS = -2574.96736096 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22601389 eV energy without entropy = -445.21798358 energy(sigma->0) = -445.22333712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2256256E-02 (-0.5726325E-04) number of electron 325.9999885 magnetization augmentation part 9.1882015 magnetization Broyden mixing: rms(total) = 0.34668E-02 rms(broyden)= 0.34588E-02 rms(prec ) = 0.48832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 3.3110 2.3949 2.2134 0.9971 0.9971 1.1001 1.0234 1.0234 0.9079 0.9079 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.83089692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05506202 PAW double counting = 34851.46200245 -34181.89512382 entropy T*S EENTRO = -0.00713939 eigenvalues EBANDS = -2574.64706023 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22827015 eV energy without entropy = -445.22113076 energy(sigma->0) = -445.22589035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1669049E-02 (-0.4323079E-04) number of electron 325.9999885 magnetization augmentation part 9.1890617 magnetization Broyden mixing: rms(total) = 0.26794E-02 rms(broyden)= 0.26774E-02 rms(prec ) = 0.33954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 3.7404 2.6393 2.4341 1.8405 1.0385 1.0385 0.8856 0.9830 0.9830 0.9372 0.9372 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.75172255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.05795575 PAW double counting = 34845.68961221 -34176.12373166 entropy T*S EENTRO = -0.00738144 eigenvalues EBANDS = -2574.72955725 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.22993920 eV energy without entropy = -445.22255776 energy(sigma->0) = -445.22747872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1442460E-02 (-0.3294045E-04) number of electron 325.9999885 magnetization augmentation part 9.1907405 magnetization Broyden mixing: rms(total) = 0.24076E-02 rms(broyden)= 0.24054E-02 rms(prec ) = 0.26316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5056 4.5646 2.7152 2.3170 1.9455 1.0030 1.0030 1.0462 1.0462 0.9294 0.9294 0.8993 0.8993 0.2747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.33653208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04552201 PAW double counting = 34847.07864206 -34177.51220062 entropy T*S EENTRO = -0.00725451 eigenvalues EBANDS = -2575.13444426 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23138166 eV energy without entropy = -445.22412715 energy(sigma->0) = -445.22896349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2548370E-03 (-0.6381415E-05) number of electron 325.9999885 magnetization augmentation part 9.1901405 magnetization Broyden mixing: rms(total) = 0.18815E-02 rms(broyden)= 0.18807E-02 rms(prec ) = 0.20471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5228 5.0389 2.8859 2.3712 1.7828 0.2747 1.1894 1.1894 1.1143 1.1143 0.9725 0.8746 0.8746 0.8183 0.8183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.27669819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04607488 PAW double counting = 34850.53288439 -34180.96610012 entropy T*S EENTRO = -0.00720179 eigenvalues EBANDS = -2575.19548140 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23163650 eV energy without entropy = -445.22443470 energy(sigma->0) = -445.22923590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.1891568E-03 (-0.6777078E-05) number of electron 325.9999885 magnetization augmentation part 9.1899832 magnetization Broyden mixing: rms(total) = 0.10949E-02 rms(broyden)= 0.10933E-02 rms(prec ) = 0.12220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 5.7085 2.7775 2.4783 1.8813 1.5327 0.2747 1.0522 1.0522 1.0112 1.0112 0.9241 0.9241 0.8915 0.8915 0.7370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.18165962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04583456 PAW double counting = 34855.55834815 -34185.98962311 entropy T*S EENTRO = -0.00709431 eigenvalues EBANDS = -2575.29251706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23182565 eV energy without entropy = -445.22473135 energy(sigma->0) = -445.22946088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) :-0.1078434E-03 (-0.1485324E-05) number of electron 325.9999885 magnetization augmentation part 9.1897804 magnetization Broyden mixing: rms(total) = 0.81198E-03 rms(broyden)= 0.81163E-03 rms(prec ) = 0.89960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6039 6.6205 3.0385 2.4945 1.9716 1.4326 1.1750 1.1750 0.2747 1.0044 1.0044 0.9845 0.9845 0.9196 0.9196 0.8314 0.8314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.13483193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04815519 PAW double counting = 34857.61826186 -34188.05010283 entropy T*S EENTRO = -0.00715967 eigenvalues EBANDS = -2575.34114185 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23193350 eV energy without entropy = -445.22477382 energy(sigma->0) = -445.22954694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.8381508E-04 (-0.2125146E-05) number of electron 325.9999885 magnetization augmentation part 9.1895807 magnetization Broyden mixing: rms(total) = 0.52423E-03 rms(broyden)= 0.52350E-03 rms(prec ) = 0.58330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5709 6.9222 3.0035 2.4845 1.9804 0.2747 1.2485 1.2485 1.2436 1.0689 1.0689 0.9298 0.9298 0.8965 0.8965 0.8436 0.8436 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38121.03119691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04633188 PAW double counting = 34856.76760775 -34187.20033677 entropy T*S EENTRO = -0.00715885 eigenvalues EBANDS = -2575.44215014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23201731 eV energy without entropy = -445.22485846 energy(sigma->0) = -445.22963103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.2219137E-04 (-0.3521293E-06) number of electron 325.9999885 magnetization augmentation part 9.1896014 magnetization Broyden mixing: rms(total) = 0.33985E-03 rms(broyden)= 0.33974E-03 rms(prec ) = 0.39695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6181 7.2577 3.0551 2.3168 2.3168 1.6612 1.6612 1.0658 1.0658 0.2747 1.0342 1.0342 0.8446 0.8446 1.0261 1.0261 0.9191 0.9191 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38120.99382869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04550762 PAW double counting = 34856.02305158 -34186.45546307 entropy T*S EENTRO = -0.00715618 eigenvalues EBANDS = -2575.47903649 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23203950 eV energy without entropy = -445.22488332 energy(sigma->0) = -445.22965411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.5108176E-04 (-0.6873644E-06) number of electron 325.9999885 magnetization augmentation part 9.1897325 magnetization Broyden mixing: rms(total) = 0.26767E-03 rms(broyden)= 0.26732E-03 rms(prec ) = 0.29830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 7.4879 3.3090 2.5549 2.1656 1.9499 0.2747 1.0341 1.0341 1.1585 1.1585 1.0353 1.0353 0.8698 0.8698 1.0107 1.0107 0.9121 0.9121 0.7513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38120.90217690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04429428 PAW double counting = 34854.90862673 -34185.34054491 entropy T*S EENTRO = -0.00716631 eigenvalues EBANDS = -2575.57000921 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23209058 eV energy without entropy = -445.22492428 energy(sigma->0) = -445.22970182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1341982E-04 (-0.1527109E-06) number of electron 325.9999885 magnetization augmentation part 9.1897190 magnetization Broyden mixing: rms(total) = 0.27332E-03 rms(broyden)= 0.27327E-03 rms(prec ) = 0.29512E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6390 7.6283 3.5501 2.7114 2.3850 1.9340 1.4408 1.4408 1.0386 1.0386 0.2747 1.2173 1.0284 1.0284 0.8512 0.8512 0.9298 0.9298 0.8868 0.8868 0.7277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38120.87905913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04474239 PAW double counting = 34855.63248623 -34186.06454693 entropy T*S EENTRO = -0.00715593 eigenvalues EBANDS = -2575.59345638 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23210400 eV energy without entropy = -445.22494808 energy(sigma->0) = -445.22971870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.1359274E-04 (-0.1353568E-06) number of electron 325.9999885 magnetization augmentation part 9.1896801 magnetization Broyden mixing: rms(total) = 0.13366E-03 rms(broyden)= 0.13357E-03 rms(prec ) = 0.14852E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6407 7.7896 3.9188 2.8854 2.3970 1.6325 1.6325 1.0812 1.0812 0.2747 1.1924 1.1924 1.1357 1.1357 0.9920 0.9920 0.8510 0.8510 0.9140 0.9140 0.7961 0.7961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38120.84387319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04484266 PAW double counting = 34855.59801465 -34186.03037389 entropy T*S EENTRO = -0.00716286 eigenvalues EBANDS = -2575.62845069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23211760 eV energy without entropy = -445.22495473 energy(sigma->0) = -445.22972998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.6158225E-05 (-0.1156188E-06) number of electron 325.9999885 magnetization augmentation part 9.1896801 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23408.75301153 -Hartree energ DENC = -38120.81711714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04459117 PAW double counting = 34855.24825133 -34185.68077280 entropy T*S EENTRO = -0.00716602 eigenvalues EBANDS = -2575.65479603 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23212376 eV energy without entropy = -445.22495773 energy(sigma->0) = -445.22973508 -------------------------------------------------------------------------------------------------------- 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 -89.3305 2 -89.3644 3 -89.3285 4 -89.3418 5 -89.6436 6 -89.5987 7 -89.2309 8 -89.6927 9 -89.2359 10 -89.6855 11 -91.5370 12 -89.3020 13 -89.3454 14 -89.3211 15 -89.4171 16 -89.5464 17 -89.6100 18 -89.3429 19 -89.6802 20 -89.3794 21 -89.6932 22 -89.3281 23 -89.3927 24 -89.3312 25 -89.3346 26 -89.8186 27 -89.5945 28 -89.1954 29 -89.6984 30 -89.2363 31 -89.6872 32 -89.3113 33 -89.3471 34 -89.3117 35 -89.3958 36 -89.4985 37 -89.8004 38 -89.3952 39 -89.6804 40 -89.3989 41 -89.6918 42 -91.3679 43 -76.9621 44 -76.4625 45 -76.5084 46 -76.5065 47 -76.3829 48 -76.3622 49 -76.5070 50 -76.5116 51 -76.4441 52 -76.4401 53 -76.5001 54 -76.5052 55 -76.4554 56 -76.8514 57 -76.5074 58 -76.5034 59 -39.6715 60 -39.8180 61 -39.8472 62 -39.6141 63 -40.6666 64 -39.8446 65 -39.8236 66 -40.5757 67 -39.5952 68 -39.8283 69 -39.8444 70 -39.6871 71 -39.8469 72 -39.8155 73 -39.2150 74 -71.0573 75 -81.5150 76 -81.3654 77 -81.2943 78 -82.0001 79 -78.9425 80 -81.5289 E-fermi : -0.1405 XC(G=0): -5.5284 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.2876 2.00000 2 -25.9001 2.00000 3 -25.5313 2.00000 4 -25.3318 2.00000 5 -25.1094 2.00000 6 -23.3051 2.00000 7 -21.2484 2.00000 8 -21.2438 2.00000 9 -21.2000 2.00000 10 -21.1096 2.00000 11 -20.8987 2.00000 12 -20.7547 2.00000 13 -20.7126 2.00000 14 -20.7107 2.00000 15 -20.7097 2.00000 16 -20.7069 2.00000 17 -20.6637 2.00000 18 -20.6620 2.00000 19 -20.6468 2.00000 20 -20.2720 2.00000 21 -20.2122 2.00000 22 -20.0932 2.00000 23 -16.8001 2.00000 24 -11.8909 2.00000 25 -11.2865 2.00000 26 -11.1094 2.00000 27 -10.8197 2.00000 28 -10.7999 2.00000 29 -10.6241 2.00000 30 -10.4119 2.00000 31 -10.3699 2.00000 32 -10.2469 2.00000 33 -10.1361 2.00000 34 -9.9077 2.00000 35 -9.8944 2.00000 36 -9.7831 2.00000 37 -9.7742 2.00000 38 -9.7370 2.00000 39 -9.6414 2.00000 40 -9.6291 2.00000 41 -9.5235 2.00000 42 -9.3492 2.00000 43 -9.2405 2.00000 44 -9.1986 2.00000 45 -9.1728 2.00000 46 -9.1183 2.00000 47 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0.004005 0.031132 0.037405 2.68422 9.73442 10.18331 0.000737 -0.002099 -0.060128 4.59002 7.80753 7.51346 0.001490 0.006027 -0.043612 4.59551 9.78481 8.80371 -0.003854 -0.012708 0.081651 2.67655 13.59388 10.30427 0.003111 -0.007559 -0.000932 4.58318 13.66332 8.93753 -0.029225 0.007781 0.022866 2.68546 11.74431 6.10047 -0.016653 0.062475 0.083924 2.64683 5.79715 10.21585 0.002816 0.004866 -0.020901 4.60598 11.76836 7.49293 -0.021179 -0.021431 -0.108894 4.56190 5.81538 8.83127 -0.000313 0.006187 0.023034 4.62856 16.69546 8.03889 0.123937 -0.161919 0.001784 2.72357 15.05891 5.61075 -0.052653 -0.298814 0.247891 0.85755 14.93988 2.28466 0.001125 0.017271 0.040213 2.56225 4.50710 5.85991 0.000058 -0.001877 -0.000442 0.64402 4.48637 2.34085 0.000310 -0.010194 0.002775 2.78888 14.92106 0.50329 0.017570 0.002362 -0.025332 1.00843 15.26379 8.34992 0.803796 -0.696114 0.546178 2.56097 4.48976 0.44473 -0.000518 -0.007980 -0.002295 0.64673 4.53809 7.74045 -0.000328 -0.009496 0.003738 6.58112 15.02268 5.77176 -0.165410 -0.202761 0.012409 4.70467 14.96921 2.29817 0.027776 0.033416 0.027019 6.39214 4.51546 5.86391 -0.000604 -0.010554 -0.002054 4.47855 4.49601 2.34008 -0.000743 -0.008706 0.002075 6.60596 14.93848 0.47590 0.012227 0.045460 -0.017351 4.55012 15.09396 8.05761 -0.049892 -0.168923 -0.039102 6.39345 4.49042 0.44336 0.000537 -0.007814 -0.003603 4.47707 4.52588 7.74386 0.000837 -0.009545 0.002580 0.09620 15.03245 1.62668 -0.020999 -0.030658 -0.001831 7.15225 4.43539 6.51663 0.005600 0.008436 0.004748 1.40268 4.39983 1.68887 0.004513 0.008076 -0.005027 2.01712 15.03339 1.14416 -0.001142 0.005970 0.016842 0.46739 15.78804 7.76486 -0.821080 0.316585 -0.445144 7.15170 4.40328 1.09594 0.004628 0.007348 0.003939 1.40899 4.44793 7.09157 0.005837 0.006997 -0.006242 7.24626 15.72710 5.68637 0.004326 0.125997 -0.166140 3.93926 15.04649 1.63929 -0.028265 -0.034190 0.022852 3.32136 4.42423 6.51303 0.007801 0.011723 0.004688 5.23675 4.40796 1.68770 0.004570 0.009915 -0.004421 5.84791 15.04026 1.13253 -0.062579 0.011710 0.050288 3.31977 4.40484 1.09682 0.004120 0.007502 0.005728 5.23829 4.44166 7.09274 0.006285 0.005413 -0.005553 3.34325 19.02169 7.07364 -0.103743 0.220153 0.119578 3.58199 17.37562 6.77513 0.602350 0.580982 -0.891598 6.11647 17.19438 7.79903 0.021572 0.116421 -0.143134 2.40547 17.14922 4.16040 0.092924 0.370150 0.065080 4.18513 17.24931 9.45910 -0.211266 0.195447 -0.151910 0.97568 16.92719 6.19947 -0.013939 0.118654 0.048462 3.31449 19.97486 7.20047 -0.057595 0.131925 0.057988 4.46556 17.90173 5.54515 -0.056188 -0.490993 1.020424 ----------------------------------------------------------------------------------- total drift: 0.034541 -0.000277 0.036555 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.2321237551 eV energy without entropy= -445.2249577347 energy(sigma->0) = -445.22973508 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.926 0.057 1.707 2 0.722 0.930 0.062 1.714 3 0.724 0.927 0.057 1.707 4 0.722 0.933 0.062 1.718 5 0.704 0.922 0.156 1.782 6 0.707 0.930 0.150 1.787 7 0.724 0.943 0.060 1.727 8 0.706 0.915 0.148 1.769 9 0.724 0.942 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.955 0.492 2.075 12 0.724 0.928 0.057 1.710 13 0.722 0.932 0.062 1.717 14 0.724 0.925 0.057 1.706 15 0.723 0.919 0.060 1.702 16 0.709 0.931 0.150 1.790 17 0.704 0.916 0.160 1.780 18 0.723 0.925 0.057 1.705 19 0.706 0.918 0.148 1.772 20 0.724 0.915 0.055 1.694 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.722 0.935 0.063 1.720 26 0.706 0.917 0.157 1.781 27 0.708 0.927 0.151 1.786 28 0.724 0.945 0.060 1.729 29 0.706 0.915 0.148 1.769 30 0.724 0.940 0.059 1.724 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.722 0.931 0.062 1.715 34 0.724 0.926 0.057 1.708 35 0.722 0.924 0.060 1.707 36 0.709 0.933 0.151 1.792 37 0.706 0.911 0.152 1.769 38 0.722 0.921 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.722 0.922 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.624 0.954 0.492 2.071 43 1.237 2.982 0.006 4.225 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.241 2.958 0.010 4.209 49 1.247 2.931 0.009 4.187 50 1.246 2.933 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.935 0.009 4.191 56 1.236 2.973 0.005 4.215 57 1.247 2.932 0.009 4.188 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 0.144 63 0.155 0.006 0.000 0.162 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.150 0.006 0.000 0.157 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.138 0.007 0.001 0.146 74 1.009 2.020 0.012 3.042 75 1.474 3.752 0.006 5.232 76 1.476 3.749 0.006 5.231 77 1.476 3.747 0.006 5.228 78 1.473 3.757 0.005 5.235 79 1.471 3.748 0.007 5.227 80 1.499 3.601 0.005 5.105 -------------------------------------------------- tot 61.81 110.44 5.00 177.25 total amount of memory used by VASP MPI-rank0 810233. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9218. 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): 748.680 User time (sec): 747.044 System time (sec): 1.636 Elapsed time (sec): 748.697 Maximum memory used (kb): 1578184. Average memory used (kb): N/A Minor page faults: 169235 Major page faults: 0 Voluntary context switches: 7861